smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC1(C#N)CNC1 88189794 537943201 /nfs/dbraw/zinc/94/32/01/537943201.db2.gz HDWCIFBLGBRCBZ-UHFFFAOYSA-N 0 1 110.160 0.510 50 30 ACEAMN CC(C)C(=O)[C@@H](C#N)S(C)(=O)=O 88300628 537943680 /nfs/dbraw/zinc/94/36/80/537943680.db2.gz CIYLBBUYLAOPRZ-ZCFIWIBFSA-N 0 1 189.236 0.148 50 30 ACEAMN CC(C)C(=O)[C@H](C#N)S(C)(=O)=O 88300630 537943778 /nfs/dbraw/zinc/94/37/78/537943778.db2.gz CIYLBBUYLAOPRZ-LURJTMIESA-N 0 1 189.236 0.148 50 30 ACEAMN C#CCNCCF 87774535 574029420 /nfs/dbraw/zinc/02/94/20/574029420.db2.gz JNGONWXRPXCTNV-UHFFFAOYSA-N 0 1 101.124 0.179 50 30 ACEAMN N#Cc1c2c(n[nH]c1=O)CCCC2 77060270 572655225 /nfs/dbraw/zinc/65/52/25/572655225.db2.gz SYLPLBCAXNPUCI-UHFFFAOYSA-N 0 1 175.191 0.933 50 30 ACEAMN C[C@@H](O)CC#CCN1CCN(C)CC1 22859315 697618898 /nfs/dbraw/zinc/61/88/98/697618898.db2.gz WYUOBWBUWMTIBT-LLVKDONJSA-N 0 1 196.294 0.008 50 30 ACEAMN N/C(=N/O)c1c(O)cccc1F 86477178 697628922 /nfs/dbraw/zinc/62/89/22/697628922.db2.gz SEWXXVNSDGHSRT-UHFFFAOYSA-N 0 1 170.143 0.626 50 30 ACEAMN N[C@H]1Cc2ccccc2N(O)C1=O 6117343 132181608 /nfs/dbraw/zinc/18/16/08/132181608.db2.gz HYTRYTZFJVVZAF-ZETCQYMHSA-N 0 1 178.191 0.292 50 30 in-vitro ACEAMN C[N@H+]1CCCc2cc(C#N)c(=O)[n-]c21 8607848 132182338 /nfs/dbraw/zinc/18/23/38/132182338.db2.gz HWQGRSNNYLHZAF-UHFFFAOYSA-N 0 1 189.218 0.629 50 30 ACEAMN CC=C1O[C@H](C)C(=O)C1C(=O)OC 4284682 342990090 /nfs/dbraw/zinc/99/00/90/342990090.db2.gz RNFRVBXZWXNWNF-RXMQYKEDSA-N 0 1 184.191 0.811 50 30 in-vitro ACEAMN CN(C)CC#CC(C)(C)O 5167710 342999454 /nfs/dbraw/zinc/99/94/54/342999454.db2.gz VBARYRPUABJYGW-UHFFFAOYSA-N 0 1 141.214 0.322 50 30 ACEAMN Cc1cc(=O)n(CCC#N)[nH]1 5497750 343003907 /nfs/dbraw/zinc/00/39/07/343003907.db2.gz KFMFONANHRXJIH-UHFFFAOYSA-N 0 1 151.169 0.399 50 30 ACEAMN C[C@H]1CCCCN1C/C(N)=N/O 19472748 343055664 /nfs/dbraw/zinc/05/56/64/343055664.db2.gz GVZDABQVSXRGAK-ZETCQYMHSA-N 0 1 171.244 0.607 50 30 in-vitro ACEAMN CN1CCN(CCC#N)CC1 19502505 343056696 /nfs/dbraw/zinc/05/66/96/343056696.db2.gz XMZMOGFGIJQCHN-UHFFFAOYSA-N 0 1 153.229 0.147 50 30 in-vitro ACEAMN CN(C)CC#Cc1cn[nH]c1 91692210 343677927 /nfs/dbraw/zinc/67/79/27/343677927.db2.gz HCCHEDONCUCUHB-UHFFFAOYSA-N 0 1 149.197 0.323 50 30 in-vitro ACEAMN C#CC(C)(C)NCC(C)=O 34929104 166011650 /nfs/dbraw/zinc/01/16/50/166011650.db2.gz JEXJZHZRUZUKJF-UHFFFAOYSA-N 0 1 139.198 0.577 50 30 ACEAMN C#CCCCN1CCOCC1 39136724 166016161 /nfs/dbraw/zinc/01/61/61/166016161.db2.gz HJRPJABSMZJSBA-UHFFFAOYSA-N 0 1 153.225 0.732 50 30 in-vitro ACEAMN C#CCN(CC)CC#C 19933759 166018358 /nfs/dbraw/zinc/01/83/58/166018358.db2.gz RTIINCDOGUBJOP-UHFFFAOYSA-N 0 1 121.183 0.575 50 30 ACEAMN C#CC[N@H+](CCC(=O)[O-])C(C)C 4753522 166019257 /nfs/dbraw/zinc/01/92/57/166019257.db2.gz LIQYMEUUUDUVOW-UHFFFAOYSA-N 0 1 169.224 0.805 50 30 ACEAMN C#CCNCC#CC 51662780 166021488 /nfs/dbraw/zinc/02/14/88/166021488.db2.gz LBQCITHBDYAENO-UHFFFAOYSA-N 0 1 107.156 0.233 50 30 in-vitro ACEAMN C#CCNC(C)(C)C(C)=O 34929102 166021546 /nfs/dbraw/zinc/02/15/46/166021546.db2.gz VSNGLYICXQBDBW-UHFFFAOYSA-N 0 1 139.198 0.577 50 30 ACEAMN C#CCNC(=O)c1n[nH]c2ccccc12 12535606 166021639 /nfs/dbraw/zinc/02/16/39/166021639.db2.gz JYFIMTHHULGLEO-UHFFFAOYSA-N 0 1 199.213 0.926 50 30 ACEAMN C#CCNCC(=O)N(CC=C)CC=C 65393374 166022222 /nfs/dbraw/zinc/02/22/22/166022222.db2.gz UVPMZTUKQZFFSL-UHFFFAOYSA-N 0 1 192.262 0.410 50 30 ACEAMN C#CCNCc1cccnc1 19875403 166023608 /nfs/dbraw/zinc/02/36/08/166023608.db2.gz AFKRXFQDBKTGKZ-UHFFFAOYSA-N 0 1 146.193 0.804 50 30 in-vitro ACEAMN C#CCSc1n[nH]c(NC(C)=O)n1 40488434 166032392 /nfs/dbraw/zinc/03/23/92/166032392.db2.gz RTHYDKQVIDJMCG-UHFFFAOYSA-N 0 1 196.235 0.488 50 30 ACEAMN C#C[C@H](CO)NCc1ccccc1 55027852 166039357 /nfs/dbraw/zinc/03/93/57/166039357.db2.gz HHDHGCBLNXIBBY-LLVKDONJSA-N 0 1 175.231 0.770 50 30 ACEAMN C#Cc1cc(N)ccn1 39050090 166041862 /nfs/dbraw/zinc/04/18/62/166041862.db2.gz FDDMCWZGQTZWFR-UHFFFAOYSA-N 0 1 118.139 0.645 50 30 in-vitro ACEAMN C#Cc1cccc(NC(=O)CN)c1 19431535 166042950 /nfs/dbraw/zinc/04/29/50/166042950.db2.gz NICLQWFNLFOQBL-UHFFFAOYSA-N 0 1 174.203 0.565 50 30 in-vitro ACEAMN CC(C[O+]=NN(O)C[C@H](C)O)=N[O-] 225294767 166055549 /nfs/dbraw/zinc/05/55/49/166055549.db2.gz BIHWTTOVILLXER-YXXZKMSWSA-O 0 1 192.195 0.003 50 30 ACEAMN CC(C[O+]=NN(O)C[C@@H](C)O)=N[O-] 225294800 166055563 /nfs/dbraw/zinc/05/55/63/166055563.db2.gz BIHWTTOVILLXER-LUFONEFESA-O 0 1 192.195 0.003 50 30 ACEAMN CC(Nc1nnc[nH]1)=C1CCOC1=O 6780569 166056078 /nfs/dbraw/zinc/05/60/78/166056078.db2.gz SHWHMSOYMXRBHU-VUSGQZFOSA-N 0 1 194.194 0.460 50 30 ACEAMN CC(Nc1nnc[nH]1)=C1CCOC1=O 6780567 166056200 /nfs/dbraw/zinc/05/62/00/166056200.db2.gz SHWHMSOYMXRBHU-KJEDMFHHSA-N 0 1 194.194 0.460 50 30 ACEAMN C/C(=N\[O-])c1[nH+]ccn1C 5282406 166057125 /nfs/dbraw/zinc/05/71/25/166057125.db2.gz JBCXLJLZKOTBAY-VMPITWQZSA-N 0 1 139.158 0.618 50 30 ACEAMN CC(C[n+]1ccn(C)c1)=N[O-] 13765131 166058285 /nfs/dbraw/zinc/05/82/85/166058285.db2.gz PFTABIVZNASYGL-BQYQJAHWSA-O 0 1 154.193 0.163 50 30 ACEAMN C1CN(C[C@@H]2CO2)CCS1 97150287 166095563 /nfs/dbraw/zinc/09/55/63/166095563.db2.gz QUGHDRUSLXXOTQ-SSDOTTSWSA-N 0 1 159.254 0.434 50 30 in-vitro ACEAMN C1CN(C[C@H]2CO2)CCS1 97150288 166096353 /nfs/dbraw/zinc/09/63/53/166096353.db2.gz QUGHDRUSLXXOTQ-ZETCQYMHSA-N 0 1 159.254 0.434 50 30 in-vitro ACEAMN C=C(C)CNC(=S)N1CCNCC1 2478766 166114899 /nfs/dbraw/zinc/11/48/99/166114899.db2.gz AVKUKVZDJXXTCE-UHFFFAOYSA-N 0 1 199.323 0.754 50 30 ACEAMN C=CCC(=O)CN 149300659 166163560 /nfs/dbraw/zinc/16/35/60/166163560.db2.gz IBNYYTBRYGHVOL-UHFFFAOYSA-N 0 1 99.133 0.090 50 30 ACEAMN C=CCN(CC(N)=O)CC(C)C 69452684 166172155 /nfs/dbraw/zinc/17/21/55/166172155.db2.gz PXTBPDNNIPIBHA-UHFFFAOYSA-N 0 1 170.256 0.616 50 30 ACEAMN C=CC[N@@H+]1CCC[C@@H]1C(=O)[O-] 8699064 166175053 /nfs/dbraw/zinc/17/50/53/166175053.db2.gz DOGFGDKIOOAKNQ-SSDOTTSWSA-N 0 1 155.197 0.721 50 30 in-vitro ACEAMN C=CCN1C(=O)C(=O)[C@H]2C=CC=C[C@H]21 4825529 166175556 /nfs/dbraw/zinc/17/55/56/166175556.db2.gz IQCGMUPTHFNNDH-DTWKUNHWSA-N 0 1 189.214 0.695 50 30 ACEAMN C=CCN1C(=O)C(=O)[C@@H]2C=CC=C[C@H]21 4825532 166176615 /nfs/dbraw/zinc/17/66/15/166176615.db2.gz IQCGMUPTHFNNDH-RKDXNWHRSA-N 0 1 189.214 0.695 50 30 ACEAMN C=CCN1C(=O)C(=O)[C@H]2C=CC=C[C@@H]21 4825530 166177082 /nfs/dbraw/zinc/17/70/82/166177082.db2.gz IQCGMUPTHFNNDH-IUCAKERBSA-N 0 1 189.214 0.695 50 30 ACEAMN C=CCN1C(=O)C(=O)[C@@H]2C=CC=C[C@@H]21 4825534 166177099 /nfs/dbraw/zinc/17/70/99/166177099.db2.gz IQCGMUPTHFNNDH-BDAKNGLRSA-N 0 1 189.214 0.695 50 30 ACEAMN C=CCN1CCC[C@@H]1C(N)=O 80232371 166177232 /nfs/dbraw/zinc/17/72/32/166177232.db2.gz ZGZQWSVXYXKBBX-SSDOTTSWSA-N 0 1 154.213 0.122 50 30 ACEAMN C=CC[N@@H+]1CCC[C@H](C(=O)[O-])C1 8699130 166177235 /nfs/dbraw/zinc/17/72/35/166177235.db2.gz GXQZPBXJDOJFSG-QMMMGPOBSA-N 0 1 169.224 0.969 50 30 ACEAMN C=CC[N@@H+]1CCC[C@@H](C(=O)[O-])C1 16082879 166177696 /nfs/dbraw/zinc/17/76/96/166177696.db2.gz GXQZPBXJDOJFSG-MRVPVSSYSA-N 0 1 169.224 0.969 50 30 ACEAMN C=CC[N@@H+]1CCC[C@H]1C(=O)[O-] 8699065 166178342 /nfs/dbraw/zinc/17/83/42/166178342.db2.gz DOGFGDKIOOAKNQ-ZETCQYMHSA-N 0 1 155.197 0.721 50 30 in-vitro ACEAMN C=CCN1CCC[C@H]1C(N)=O 39064946 166180635 /nfs/dbraw/zinc/18/06/35/166180635.db2.gz ZGZQWSVXYXKBBX-ZETCQYMHSA-N 0 1 154.213 0.122 50 30 ACEAMN C=CCN1CCN(CC=C)CC1 19366242 166180863 /nfs/dbraw/zinc/18/08/63/166180863.db2.gz CHAQCCZFQZMBCQ-UHFFFAOYSA-N 0 1 166.268 0.976 50 30 ACEAMN C=CCNC(=O)CN(CC)C1CC1 32804118 166182731 /nfs/dbraw/zinc/18/27/31/166182731.db2.gz DOETURKTFFHDPF-UHFFFAOYSA-N 0 1 182.267 0.773 50 30 ACEAMN C=CCNC(=O)C(F)(F)F 3100061 166182863 /nfs/dbraw/zinc/18/28/63/166182863.db2.gz UFPBWCBCUAYIIW-UHFFFAOYSA-N 0 1 153.103 0.851 50 30 in-vitro ACEAMN C=CCNC(=O)CN1CCCCC1 40161462 166183847 /nfs/dbraw/zinc/18/38/47/166183847.db2.gz KIOLCKSVYHUVCH-UHFFFAOYSA-N 0 1 182.267 0.775 50 30 ACEAMN C=CCNC1=NC(=O)CS1 72232886 166184912 /nfs/dbraw/zinc/18/49/12/166184912.db2.gz WOFZJNSAFSPXOT-UHFFFAOYSA-N 0 1 156.210 0.391 50 30 ACEAMN C=CCNc1ncnc2[nH]cnc12 1758430 166194437 /nfs/dbraw/zinc/19/44/37/166194437.db2.gz PESODIMBTPDRTA-UHFFFAOYSA-N 0 1 175.195 0.951 50 30 biogenic,in-vitro ACEAMN C=CCSc1nc(N)cc(N)n1 6856160 166199173 /nfs/dbraw/zinc/19/91/73/166199173.db2.gz SQHWGEFDMWMZER-UHFFFAOYSA-N 0 1 182.252 0.919 50 30 ACEAMN C=CCn1c(O)cc(C)c(C#N)c1=O 5960755 166208290 /nfs/dbraw/zinc/20/82/90/166208290.db2.gz RCBNWLFCALSAJB-UHFFFAOYSA-N 0 1 190.202 0.920 50 30 ACEAMN C=C[C@@H](C)[C@H](N)C(=O)OC 69553420 166212799 /nfs/dbraw/zinc/21/27/99/166212799.db2.gz FBJOIJMLWUNGFB-RITPCOANSA-N 0 1 143.186 0.309 50 30 in-vitro ACEAMN C=C[C@@H](C)[C@@H](N)C(=O)OC 69553423 166212964 /nfs/dbraw/zinc/21/29/64/166212964.db2.gz FBJOIJMLWUNGFB-PHDIDXHHSA-N 0 1 143.186 0.309 50 30 in-vitro ACEAMN C=C[C@H](C)[C@@H](N)C(=O)OC 69553421 166217809 /nfs/dbraw/zinc/21/78/09/166217809.db2.gz FBJOIJMLWUNGFB-NTSWFWBYSA-N 0 1 143.186 0.309 50 30 in-vitro ACEAMN C=C[C@H](C)[C@H](N)C(=O)OC 69553418 166219704 /nfs/dbraw/zinc/21/97/04/166219704.db2.gz FBJOIJMLWUNGFB-WDSKDSINSA-N 0 1 143.186 0.309 50 30 in-vitro ACEAMN CC(=O)C(=C(C)O)N1C(=O)CCC1=O 100049510 166230034 /nfs/dbraw/zinc/23/00/34/166230034.db2.gz XGQPEXGJEVGBEM-UITAMQMPSA-N 0 1 197.190 0.514 50 30 ACEAMN CC(=O)C1Cn2ncnc2N=C1C 72406638 166234781 /nfs/dbraw/zinc/23/47/81/166234781.db2.gz QUPPKQQYLSOESW-UHFFFAOYSA-N 0 1 178.195 0.567 50 30 in-vitro ACEAMN CC(=O)C1=CCN(C)CC1 3164350 166237152 /nfs/dbraw/zinc/23/71/52/166237152.db2.gz YYJCSIKNHFNEQM-UHFFFAOYSA-N 0 1 139.198 0.837 50 30 ACEAMN CC(=O)c1cc(C#N)c(=O)[nH]c1C 95626697 166317717 /nfs/dbraw/zinc/31/77/17/166317717.db2.gz BPHCKZKXAHIRPD-UHFFFAOYSA-N 0 1 176.175 0.758 50 30 in-vitro ACEAMN CC(=O)c1sc(NC(=N)N)nc1C 83236050 166335437 /nfs/dbraw/zinc/33/54/37/166335437.db2.gz XHBAZMWWFLADIQ-UHFFFAOYSA-N 0 1 198.251 0.559 50 30 ACEAMN CC(C)(C#N)CN 75517188 166339896 /nfs/dbraw/zinc/33/98/96/166339896.db2.gz VFJGAQNGDVAFIC-UHFFFAOYSA-N 0 1 98.149 0.495 50 30 in-vitro ACEAMN CC(C)(C)C1=NOC(=O)/C1=N/O 100075164 166347908 /nfs/dbraw/zinc/34/79/08/166347908.db2.gz KTCKFCPXQYKXIS-XBXARRHUSA-N 0 1 170.168 0.776 50 30 ACEAMN CC(C)(C)OC(=O)CC=O 14620066 166368151 /nfs/dbraw/zinc/36/81/51/166368151.db2.gz DJXQBXDUGONRMQ-UHFFFAOYSA-N 0 1 144.170 0.917 50 30 ACEAMN CCN(CC)C/C(N)=N/O 22010491 167163622 /nfs/dbraw/zinc/16/36/22/167163622.db2.gz HZXULNVBFPVHLU-UHFFFAOYSA-N 0 1 145.206 0.075 50 30 in-vitro ACEAMN CCN(CC)c1[nH]nc(N)c1C#N 22211812 167174922 /nfs/dbraw/zinc/17/49/22/167174922.db2.gz AHSPKFHQMQJUPY-UHFFFAOYSA-N 0 1 179.227 0.710 50 30 in-vitro ACEAMN CCN1CCN(CCC#N)CC1 19423471 167212572 /nfs/dbraw/zinc/21/25/72/167212572.db2.gz XBRHNEAYPCDRAS-UHFFFAOYSA-N 0 1 167.256 0.538 50 30 ACEAMN CCN1CCN(CC#N)CC1 19519256 167214532 /nfs/dbraw/zinc/21/45/32/167214532.db2.gz HUOKGKBTYCFARR-UHFFFAOYSA-N 0 1 153.229 0.147 50 30 ACEAMN CCOC(=O)/C(=N\[O-])n1cc[nH+]c1 100206593 167317472 /nfs/dbraw/zinc/31/74/72/167317472.db2.gz PKCGPWVDIRYRLZ-RMKNXTFCSA-N 0 1 183.167 0.082 50 30 ACEAMN CCOC(=O)C=CO 1764589 167329395 /nfs/dbraw/zinc/32/93/95/167329395.db2.gz SYFFHRPDTQNMQB-UHFFFAOYSA-N 0 1 116.116 0.139 50 30 in-vitro ACEAMN CCOC(=O)C(C)[N+](=O)[O-] 2043884 167349617 /nfs/dbraw/zinc/34/96/17/167349617.db2.gz ZXBGJDZWJJFFQY-SCSAIBSYSA-N 0 1 147.130 0.215 50 30 in-vitro ACEAMN CCOC(=O)C(C)[N+](=O)[O-] 1691713 167359339 /nfs/dbraw/zinc/35/93/39/167359339.db2.gz ZXBGJDZWJJFFQY-BYPYZUCNSA-N 0 1 147.130 0.215 50 30 in-vitro ACEAMN CCOC(=O)c1cc(C#N)n[nH]1 217736647 167370020 /nfs/dbraw/zinc/37/00/20/167370020.db2.gz VQHFICXBLBEZLF-UHFFFAOYSA-N 0 1 165.152 0.458 50 30 ACEAMN CCOC(=O)c1cc(C#N)[nH]n1 217736647 167370023 /nfs/dbraw/zinc/37/00/23/167370023.db2.gz VQHFICXBLBEZLF-UHFFFAOYSA-N 0 1 165.152 0.458 50 30 ACEAMN CCOC(=O)c1c[nH]c(=O)c(C#N)c1 39256821 167374017 /nfs/dbraw/zinc/37/40/17/167374017.db2.gz VQGMRETZBGIACU-UHFFFAOYSA-N 0 1 192.174 0.836 50 30 ACEAMN CC[C@H](O)C#CCN1CCN(C)CC1 19361696 167664800 /nfs/dbraw/zinc/66/48/00/167664800.db2.gz ABSOBNHEHFGVMZ-NSHDSACASA-N 0 1 196.294 0.008 50 30 ACEAMN COC(=O)C1=C(O)C=C(N)CC1(C)C 34585829 168110364 /nfs/dbraw/zinc/11/03/64/168110364.db2.gz SISFQHIHRUPQMP-QMMMGPOBSA-N 0 1 197.234 0.617 50 30 biogenic ACEAMN COC(=O)C1=C(O)C=C(N)CC1(C)C 34585828 168121013 /nfs/dbraw/zinc/12/10/13/168121013.db2.gz SISFQHIHRUPQMP-MRVPVSSYSA-N 0 1 197.234 0.617 50 30 biogenic ACEAMN COC(=O)c1cc(C#N)c(=O)[nH]c1C 4002321 168125985 /nfs/dbraw/zinc/12/59/85/168125985.db2.gz CONOYSKOLFZPBL-UHFFFAOYSA-N 0 1 192.174 0.754 50 30 in-vitro ACEAMN COC(=O)c1c[nH]c(=O)c(C#N)c1 12505479 168126017 /nfs/dbraw/zinc/12/60/17/168126017.db2.gz LVRFNIGGWFTAGC-UHFFFAOYSA-N 0 1 178.147 0.033 50 30 in-vitro ACEAMN COC(=O)c1cc(C)[nH]c(=O)c1C#N 8637956 168126338 /nfs/dbraw/zinc/12/63/38/168126338.db2.gz MGPAFDWANYPSBL-UHFFFAOYSA-N 0 1 192.174 0.342 50 30 ACEAMN COC(=O)c1noc(C)c1/C(C)=N/O 122815 168139766 /nfs/dbraw/zinc/13/97/66/168139766.db2.gz IACZFEOGSSWSCZ-RUDMXATFSA-N 0 1 198.178 0.968 50 30 ACEAMN COC(Cn1cc[nH+]c1/C=N/[O-])OC 40451261 168142298 /nfs/dbraw/zinc/14/22/98/168142298.db2.gz SULVYDYFKGMGEN-BJMVGYQFSA-N 0 1 199.210 0.310 50 30 ACEAMN C=C1O[C@@H](C)C(=O)C1OC 84403365 168143664 /nfs/dbraw/zinc/14/36/64/168143664.db2.gz SIMKGHMLPVDSJE-BYPYZUCNSA-N 0 1 142.154 0.852 50 30 endogenous,in-man ACEAMN C=C1O[C@H](C)C(=O)C1OC 1850844 168143774 /nfs/dbraw/zinc/14/37/74/168143774.db2.gz SIMKGHMLPVDSJE-SCSAIBSYSA-N 0 1 142.154 0.852 50 30 endogenous,in-man ACEAMN COCc1cc(C)[nH]c(=O)c1C#N 4064249 168150405 /nfs/dbraw/zinc/15/04/05/168150405.db2.gz YEIGHVOFFVNGBI-MRVPVSSYSA-N 0 1 178.191 0.700 50 30 ACEAMN COCc1cc(C)[nH]c(=O)c1C#N 4064251 168150980 /nfs/dbraw/zinc/15/09/80/168150980.db2.gz YEIGHVOFFVNGBI-QMMMGPOBSA-N 0 1 178.191 0.700 50 30 ACEAMN COCCCNCCC#N 19736864 168154569 /nfs/dbraw/zinc/15/45/69/168154569.db2.gz JNBKAIIIDBPNCV-UHFFFAOYSA-N 0 1 142.202 0.526 50 30 ACEAMN COCc1cc(C)c(C#N)c(=O)[nH]1 8614749 168192616 /nfs/dbraw/zinc/19/26/16/168192616.db2.gz DHVLLSAJEHIDHO-UHFFFAOYSA-N 0 1 178.191 0.701 50 30 ACEAMN COCc1cc(C)nc(NN)c1C#N 245071 168192637 /nfs/dbraw/zinc/19/26/37/168192637.db2.gz CRODZXBLTFOLQR-UHFFFAOYSA-N 0 1 192.222 0.694 50 30 ACEAMN COCc1cc(C)[nH]c(=O)c1C#N 18156358 168193784 /nfs/dbraw/zinc/19/37/84/168193784.db2.gz KLNRUMOPNATILS-UHFFFAOYSA-N 0 1 178.191 0.701 50 30 biogenic,in-vitro ACEAMN COc1cc[nH]c(=O)c1C#N 12471710 168242777 /nfs/dbraw/zinc/24/27/77/168242777.db2.gz MWGIDWPSRDMIQN-UHFFFAOYSA-N 0 1 150.137 0.255 50 30 in-vitro ACEAMN CSc1nc(C)[nH]c(=O)c1C#N 13657671 168314152 /nfs/dbraw/zinc/31/41/52/168314152.db2.gz SSWJKGVCZRWCAF-UHFFFAOYSA-N 0 1 181.220 0.672 50 30 ACEAMN CSc1ncc(C#N)c(=O)[nH]1 8647789 168316593 /nfs/dbraw/zinc/31/65/93/168316593.db2.gz XTLKENCFQIAAJK-UHFFFAOYSA-N 0 1 167.193 0.363 50 30 in-vitro ACEAMN CSc1nncc(/C(C)=N/O)n1 101486744 168318019 /nfs/dbraw/zinc/31/80/19/168318019.db2.gz GLKZAJHBZFDUDT-ONNFQVAWSA-N 0 1 184.224 0.792 50 30 ACEAMN C[C@@H](C#N)CN 5751362 168319772 /nfs/dbraw/zinc/31/97/72/168319772.db2.gz GDIMNXJSMJSDSB-SCSAIBSYSA-N 0 1 84.122 0.105 50 30 ACEAMN C[C@@H](C#N)C[N@H+]1CCC[C@H](C(=O)[O-])C1 36080393 168320061 /nfs/dbraw/zinc/32/00/61/168320061.db2.gz GUBUXOUCINMUHV-IUCAKERBSA-N 0 1 196.250 0.943 50 30 ACEAMN C[C@@H](C#N)C[N@H+]1CCC[C@@H](C(=O)[O-])C1 31945837 168320189 /nfs/dbraw/zinc/32/01/89/168320189.db2.gz GUBUXOUCINMUHV-DTWKUNHWSA-N 0 1 196.250 0.943 50 30 ACEAMN C[C@@H](C#N)CNC1CC1 36667791 168320634 /nfs/dbraw/zinc/32/06/34/168320634.db2.gz GQXBYZBVHKCIGF-LURJTMIESA-N 0 1 124.187 0.898 50 30 in-vitro ACEAMN C[C@@H](C#N)N1CCN(C)CC1 19935110 168321498 /nfs/dbraw/zinc/32/14/98/168321498.db2.gz HEENAZUJVXSMHE-QMMMGPOBSA-N 0 1 153.229 0.146 50 30 in-vitro ACEAMN C[C@H](C#N)C[N@H+]1CCC[C@H](C(=O)[O-])C1 36080391 168509159 /nfs/dbraw/zinc/50/91/59/168509159.db2.gz GUBUXOUCINMUHV-BDAKNGLRSA-N 0 1 196.250 0.943 50 30 ACEAMN Cc1cc(=O)[nH]c(N=CN(C)O)n1 4002863 168725120 /nfs/dbraw/zinc/72/51/20/168725120.db2.gz JIDMYVMFEVHEDW-XBXARRHUSA-N 0 1 182.183 0.059 50 30 ACEAMN N#CCCNC(=O)CN1CCCC1 48374151 169094398 /nfs/dbraw/zinc/09/43/98/169094398.db2.gz TVOOWTACKHAIEU-UHFFFAOYSA-N 0 1 181.239 0.112 50 30 ACEAMN N#CCc1cnc[nH]1 8100958 169102342 /nfs/dbraw/zinc/10/23/42/169102342.db2.gz DQZBHUXBFNBJLX-UHFFFAOYSA-N 0 1 107.116 0.476 50 30 in-vitro ACEAMN N#C[C@@H]1CCCNC1 5849353 169108927 /nfs/dbraw/zinc/10/89/27/169108927.db2.gz ZGNXATVKGIJQGC-LURJTMIESA-N 0 1 110.160 0.510 50 30 in-vitro ACEAMN N#C[C@H]1CCCNC1 5848477 169111389 /nfs/dbraw/zinc/11/13/89/169111389.db2.gz ZGNXATVKGIJQGC-ZCFIWIBFSA-N 0 1 110.160 0.510 50 30 in-vitro ACEAMN N#Cc1cc2c([n-]c1=O)CC[C@@H]([NH3+])C2 215687136 169118318 /nfs/dbraw/zinc/11/83/18/169118318.db2.gz VZOZPIRBGSHNKC-MRVPVSSYSA-N 0 1 189.218 0.063 50 30 ACEAMN N#Cc1cc2c([nH]c1=O)CCOC2 43404473 169118827 /nfs/dbraw/zinc/11/88/27/169118827.db2.gz ANUXNMLPHPOUMD-UHFFFAOYSA-N 0 1 176.175 0.319 50 30 in-vitro ACEAMN N#Cc1cc2c([nH]c1=O)CCCC2=O 95626701 169118844 /nfs/dbraw/zinc/11/88/44/169118844.db2.gz GSAHGZPXIFULGM-UHFFFAOYSA-N 0 1 188.186 0.766 50 30 ACEAMN N#Cc1cc2c([n-]c1=O)CC[C@H]([NH3+])C2 215687186 169118969 /nfs/dbraw/zinc/11/89/69/169118969.db2.gz VZOZPIRBGSHNKC-QMMMGPOBSA-N 0 1 189.218 0.063 50 30 ACEAMN N#Cc1ccc(CN)o1 38220134 169120985 /nfs/dbraw/zinc/12/09/85/169120985.db2.gz AIBYYQLJOMFINU-UHFFFAOYSA-N 0 1 122.127 0.610 50 30 in-vitro ACEAMN N#Cc1ccc(O)cn1 14984854 169122644 /nfs/dbraw/zinc/12/26/44/169122644.db2.gz YUEKWNYGXNDQRO-UHFFFAOYSA-N 0 1 120.111 0.659 50 30 ACEAMN N#Cc1cccc(NC(=O)CN)c1 11957282 169124336 /nfs/dbraw/zinc/12/43/36/169124336.db2.gz NGPKYKWYQDVVGZ-UHFFFAOYSA-N 0 1 175.191 0.455 50 30 ACEAMN N#Cc1ccncc1O 39349073 169126505 /nfs/dbraw/zinc/12/65/05/169126505.db2.gz WHPBWFPVRFLVMZ-UHFFFAOYSA-N 0 1 120.111 0.659 50 30 in-vitro ACEAMN N#Cc1cccnc1NN 14807986 169127097 /nfs/dbraw/zinc/12/70/97/169127097.db2.gz AZCGMWOIUKMUHD-UHFFFAOYSA-N 0 1 134.142 0.239 50 30 in-vitro ACEAMN N#Cc1cnc2n[nH]c(N)c2c1 45821425 169128623 /nfs/dbraw/zinc/12/86/23/169128623.db2.gz WODBBVVWIMONJZ-UHFFFAOYSA-N 0 1 159.152 0.412 50 30 in-vitro ACEAMN N#Cc1c[nH]c(=O)cn1 34380560 169129207 /nfs/dbraw/zinc/12/92/07/169129207.db2.gz FBBKFQQRDQALLM-UHFFFAOYSA-N 0 1 121.099 0.054 50 30 ACEAMN N#Cc1cncc2nc[nH]c12 89203344 169130152 /nfs/dbraw/zinc/13/01/52/169130152.db2.gz AXYVPDVEYSWSAC-UHFFFAOYSA-N 0 1 144.137 0.830 50 30 ACEAMN N#Cc1cncc2[nH]cnc12 89203344 169130153 /nfs/dbraw/zinc/13/01/53/169130153.db2.gz AXYVPDVEYSWSAC-UHFFFAOYSA-N 0 1 144.137 0.830 50 30 ACEAMN N#Cc1cnn(-c2ccncc2)c1N 11851255 169130315 /nfs/dbraw/zinc/13/03/15/169130315.db2.gz YJQFNOQKDZGZAE-UHFFFAOYSA-N 0 1 185.190 0.721 50 30 in-vitro ACEAMN N#Cc1csc(CN)n1 34327633 169130634 /nfs/dbraw/zinc/13/06/34/169130634.db2.gz TVPJJKGFBGKYGU-UHFFFAOYSA-N 0 1 139.183 0.473 50 30 ACEAMN N#Cc1nc(F)ccc1O 39050008 169130989 /nfs/dbraw/zinc/13/09/89/169130989.db2.gz NUGSGNAJEWFMMU-UHFFFAOYSA-N 0 1 138.101 0.798 50 30 in-vitro ACEAMN N#Cc1ncc[nH]c1=O 39339601 169131656 /nfs/dbraw/zinc/13/16/56/169131656.db2.gz RDCUCJMNMLUNLB-UHFFFAOYSA-N 0 1 121.099 0.054 50 30 in-vitro ACEAMN N/C(=N\O)c1ccccc1[N+](=O)[O-] 44731950 169132317 /nfs/dbraw/zinc/13/23/17/169132317.db2.gz RZKNXPAYKMNEOU-UHFFFAOYSA-N 0 1 181.151 0.689 50 30 ACEAMN NC(Cc1nc2ccccc2[nH]1)=NO 8572357 169132761 /nfs/dbraw/zinc/13/27/61/169132761.db2.gz WKGKAABDZKCWKQ-UHFFFAOYSA-N 0 1 190.206 0.852 50 30 in-vitro ACEAMN N/C(CN1CCCCCC1)=N\O 56895824 169133036 /nfs/dbraw/zinc/13/30/36/169133036.db2.gz FMLZDRMKPOUTQO-UHFFFAOYSA-N 0 1 171.244 0.609 50 30 in-vitro ACEAMN N/C(=N\O)c1ccc2nc[nH]c2c1 20159595 169133257 /nfs/dbraw/zinc/13/32/57/169133257.db2.gz SOHZNRZEBBMFNP-UHFFFAOYSA-N 0 1 176.179 0.657 50 30 in-vitro ACEAMN N/C(CN1CCCCC1)=N\O 5184983 169133359 /nfs/dbraw/zinc/13/33/59/169133359.db2.gz FWFVZEXRAAFFEU-UHFFFAOYSA-N 0 1 157.217 0.219 50 30 in-vitro ACEAMN NN=Cc1ccc2[nH]nc(N)c2c1 71788944 169135474 /nfs/dbraw/zinc/13/54/74/169135474.db2.gz KAETZMKTYPAXNE-NYYWCZLTSA-N 0 1 175.195 0.438 50 30 ACEAMN Nc1nonc1N=C1CCCC(=O)C1 100028619 169312190 /nfs/dbraw/zinc/31/21/90/169312190.db2.gz UYQHQYOQZGMIKT-UHFFFAOYSA-N 0 1 194.194 0.701 50 30 ACEAMN O/N=C/c1cccc(O)c1O 17176146 169313823 /nfs/dbraw/zinc/31/38/23/169313823.db2.gz UAICVXLIXRIZBA-XBXARRHUSA-N 0 1 153.137 0.906 50 30 ACEAMN O/N=C1/CCN(C2CC2)C1 20282411 169314324 /nfs/dbraw/zinc/31/43/24/169314324.db2.gz ZEFAMWXGEAKIGW-VURMDHGXSA-N 0 1 140.186 0.685 50 30 in-vitro ACEAMN O/N=C/c1ccc(/C=N/O)o1 492793 169314525 /nfs/dbraw/zinc/31/45/25/169314525.db2.gz AAAGIOMGFBVBMR-FCXRPNKRSA-N 0 1 154.125 0.896 50 30 ACEAMN [O-]N=Cc1[nH]cc[nH+]1 80070886 169314596 /nfs/dbraw/zinc/31/45/96/169314596.db2.gz UFKWQRUCZNBSDY-XVNBXDOJSA-N 0 1 111.104 0.218 50 30 ACEAMN O/N=C/c1ncc[nH]1 80070886 169314598 /nfs/dbraw/zinc/31/45/98/169314598.db2.gz UFKWQRUCZNBSDY-XVNBXDOJSA-N 0 1 111.104 0.218 50 30 ACEAMN ON=Cc1ncc[nH]1 80070886 169314599 /nfs/dbraw/zinc/31/45/99/169314599.db2.gz UFKWQRUCZNBSDY-XVNBXDOJSA-N 0 1 111.104 0.218 50 30 ACEAMN O/N=C/c1ccc(O)c(O)c1O 8376903 169314634 /nfs/dbraw/zinc/31/46/34/169314634.db2.gz BIKJYLCODCGCEF-FPYGCLRLSA-N 0 1 169.136 0.612 50 30 ACEAMN O/N=C1\CCN(C2CC2)C1 98096943 169315229 /nfs/dbraw/zinc/31/52/29/169315229.db2.gz ZEFAMWXGEAKIGW-SOFGYWHQSA-N 0 1 140.186 0.685 50 30 ACEAMN O=C(NCCS)C(F)(F)F 34426450 169329477 /nfs/dbraw/zinc/32/94/77/169329477.db2.gz RITJDHZIMGTYQQ-UHFFFAOYSA-N 0 1 173.159 0.595 50 30 ACEAMN O=C(NO)c1n[nH]c2ccccc12 89196178 169331448 /nfs/dbraw/zinc/33/14/48/169331448.db2.gz QNYDFCGJGMCOAP-UHFFFAOYSA-N 0 1 177.163 0.682 50 30 ACEAMN O=C1C=C2OCOC2=C/C1=N\O 4783931 169366928 /nfs/dbraw/zinc/36/69/28/169366928.db2.gz RSWMHHSLQHDXFU-XBXARRHUSA-N 0 1 167.120 0.171 50 30 ACEAMN O=C1Cc2ccccc2C(=O)N1O 3626195 169383953 /nfs/dbraw/zinc/38/39/53/169383953.db2.gz ZXAICCBFIBBVAR-UHFFFAOYSA-N 0 1 177.159 0.601 50 30 in-vivo ACEAMN O=C1Nc2ccccc2C(=O)/C1=N/O 17014699 169389974 /nfs/dbraw/zinc/38/99/74/169389974.db2.gz KGXLSJFRVKWADK-XFFZJAGNSA-N 0 1 190.158 0.652 50 30 ACEAMN O=C1ON=C(c2ccccc2)/C1=N/O 95629529 169392243 /nfs/dbraw/zinc/39/22/43/169392243.db2.gz WIHOWDUPQDKFQB-NTMALXAHSA-N 0 1 190.158 0.778 50 30 ACEAMN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1O 12362936 169392747 /nfs/dbraw/zinc/39/27/47/169392747.db2.gz ZUSSTQCWRDLYJA-XZBKPIIZSA-N 0 1 179.175 0.183 50 30 ACEAMN O=C1[C@@H]2CCCC[C@H]2C(=O)N1O 17988996 169392988 /nfs/dbraw/zinc/39/29/88/169392988.db2.gz DBWVTDFTWIVIQA-PHDIDXHHSA-N 0 1 169.180 0.551 50 30 in-vitro ACEAMN O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1O 18323256 169393294 /nfs/dbraw/zinc/39/32/94/169393294.db2.gz ZUSSTQCWRDLYJA-VZFHVOOUSA-N 0 1 179.175 0.183 50 30 ACEAMN O=C1[C@H]2CCCC[C@H]2C(=O)N1O 18156138 169393319 /nfs/dbraw/zinc/39/33/19/169393319.db2.gz DBWVTDFTWIVIQA-OLQVQODUSA-N 0 1 169.180 0.551 50 30 in-vitro ACEAMN O=C1[C@H]2CCCC[C@@H]2C(=O)N1O 100152207 169393556 /nfs/dbraw/zinc/39/35/56/169393556.db2.gz DBWVTDFTWIVIQA-WDSKDSINSA-N 0 1 169.180 0.551 50 30 in-vitro ACEAMN O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1O 16037067 169393623 /nfs/dbraw/zinc/39/36/23/169393623.db2.gz ZUSSTQCWRDLYJA-RNGGSSJXSA-N 0 1 179.175 0.183 50 30 ACEAMN O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1O 13687770 169393827 /nfs/dbraw/zinc/39/38/27/169393827.db2.gz NQCGHVBLTCGHIY-RNGGSSJXSA-N 0 1 181.191 0.407 50 30 ACEAMN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1O 18178686 169393924 /nfs/dbraw/zinc/39/39/24/169393924.db2.gz ZUSSTQCWRDLYJA-UMRXKNAASA-N 0 1 179.175 0.183 50 30 ACEAMN O=C1c2cccnc2C(=O)N1O 34127761 169394058 /nfs/dbraw/zinc/39/40/58/169394058.db2.gz XCLIICWPGQIRDA-UHFFFAOYSA-N 0 1 164.120 0.067 50 30 ACEAMN O=CCN1CCCCC1 43803206 169397111 /nfs/dbraw/zinc/39/71/11/169397111.db2.gz ZMQKVTSIRCJPOE-UHFFFAOYSA-N 0 1 127.187 0.671 50 30 ACEAMN N#CCCN1CCCC1 2146619 171004824 /nfs/dbraw/zinc/00/48/24/171004824.db2.gz PDVYZQGNSCSKPG-UHFFFAOYSA-N 0 1 124.187 0.996 50 30 in-vitro ACEAMN N#CCCNCCCN1CCOCC1 2380559 171005538 /nfs/dbraw/zinc/00/55/38/171005538.db2.gz DLHVNVSLZVDSRJ-UHFFFAOYSA-N 0 1 197.282 0.212 50 30 ACEAMN N#CCCNC1CC1 2528051 171006841 /nfs/dbraw/zinc/00/68/41/171006841.db2.gz OZHWHTICSNFGBZ-UHFFFAOYSA-N 0 1 110.160 0.652 50 30 in-vitro ACEAMN N#CCCNC[C@@H]1CCCO1 2577764 171007856 /nfs/dbraw/zinc/00/78/56/171007856.db2.gz ZSKZHSOMHSHFDF-QMMMGPOBSA-N 0 1 154.213 0.669 50 30 in-vitro ACEAMN N#Cc1c(N)n[nH]c1N1CCCC1 3888452 171010412 /nfs/dbraw/zinc/01/04/12/171010412.db2.gz RQDSNKYYHIZWJX-UHFFFAOYSA-N 0 1 177.211 0.464 50 30 in-vitro ACEAMN N#CCCNC[C@H]1CCCO1 4284571 171011623 /nfs/dbraw/zinc/01/16/23/171011623.db2.gz ZSKZHSOMHSHFDF-MRVPVSSYSA-N 0 1 154.213 0.669 50 30 in-vitro ACEAMN O/N=C(/CNO)c1cccs1 4786000 171013505 /nfs/dbraw/zinc/01/35/05/171013505.db2.gz DXYHOVAMNUSWQV-YVMONPNESA-N 0 1 172.209 0.905 50 30 ACEAMN O=C1C=C(Nc2nnc[nH]2)CCC1 6062900 171019229 /nfs/dbraw/zinc/01/92/29/171019229.db2.gz VYBAUAKMNPYQED-UHFFFAOYSA-N 0 1 178.195 0.854 50 30 ACEAMN CC(=O)C=C(C)Nc1nc[nH]n1 16134370 171030264 /nfs/dbraw/zinc/03/02/64/171030264.db2.gz FAZRRMNBQHSPDE-HWKANZROSA-N 0 1 166.184 0.709 50 30 ACEAMN C#CC[N@@H+]1CCCC[C@@H]1C(=O)[O-] 20284596 171038471 /nfs/dbraw/zinc/03/84/71/171038471.db2.gz CHWCHFSOHNZGKJ-MRVPVSSYSA-N 0 1 167.208 0.559 50 30 in-vitro ACEAMN N#CCC[N@@H+]1CCC[C@@H]1C(=O)[O-] 25492317 171043828 /nfs/dbraw/zinc/04/38/28/171043828.db2.gz WNTANCZONMQZGC-SSDOTTSWSA-N 0 1 168.196 0.449 50 30 ACEAMN N#CCC[N@@H+]1CCC[C@H]1C(=O)[O-] 25492313 171043926 /nfs/dbraw/zinc/04/39/26/171043926.db2.gz WNTANCZONMQZGC-ZETCQYMHSA-N 0 1 168.196 0.449 50 30 ACEAMN N#CCC[NH+]1CCC(C(=O)[O-])CC1 31945987 171049672 /nfs/dbraw/zinc/04/96/72/171049672.db2.gz AGQGETBDMBPZLH-UHFFFAOYSA-N 0 1 182.223 0.697 50 30 ACEAMN N#CCC[N@@H+]1CCC[C@H](C(=O)[O-])C1 31945984 171049742 /nfs/dbraw/zinc/04/97/42/171049742.db2.gz JOUYDRHYQGADPO-QMMMGPOBSA-N 0 1 182.223 0.697 50 30 ACEAMN N#CCC[N@@H+]1CCC[C@@H](C(=O)[O-])C1 31945983 171049772 /nfs/dbraw/zinc/04/97/72/171049772.db2.gz JOUYDRHYQGADPO-MRVPVSSYSA-N 0 1 182.223 0.697 50 30 ACEAMN [NH3+]CCNC(=O)c1ncccc1[O-] 34157160 171053026 /nfs/dbraw/zinc/05/30/26/171053026.db2.gz ZXTXADWNRQCBJW-UHFFFAOYSA-N 0 1 181.195 0.051 50 30 ACEAMN C#CCCN(C)CC(=O)N(C)C 70159597 171059973 /nfs/dbraw/zinc/05/99/73/171059973.db2.gz ZZBVYMSGEALPQH-UHFFFAOYSA-N 0 1 168.240 0.030 50 30 ACEAMN C=CCOC(=O)N1CCNCC1 71618459 171065682 /nfs/dbraw/zinc/06/56/82/171065682.db2.gz LADGKZHBIXGYKP-UHFFFAOYSA-N 0 1 170.212 0.214 50 30 in-vitro ACEAMN C=CCOC(=O)[C@@H](N)C(C)C 75543093 171113283 /nfs/dbraw/zinc/11/32/83/171113283.db2.gz RJIJIIUDMFWJSW-ZETCQYMHSA-N 0 1 157.213 0.699 50 30 in-vitro ACEAMN NCC(=O)Nc1ccccn1 82070232 171121189 /nfs/dbraw/zinc/12/11/89/171121189.db2.gz FWHFRDUWGWUPOC-UHFFFAOYSA-N 0 1 151.169 0.628 50 30 in-vitro ACEAMN N#CC1(CN)CCOCC1 82631508 171123204 /nfs/dbraw/zinc/12/32/04/171123204.db2.gz WRAFVYHNHMNOCQ-UHFFFAOYSA-N 0 1 140.186 0.265 50 30 in-vitro ACEAMN N#CC1(CN)CCC1 82631293 171123451 /nfs/dbraw/zinc/12/34/51/171123451.db2.gz UEBWHAAQVVWZAU-UHFFFAOYSA-N 0 1 110.160 0.639 50 30 in-vitro ACEAMN CC1(C#N)CNC1 88189683 171132896 /nfs/dbraw/zinc/13/28/96/171132896.db2.gz VYFRXIJQTMYYGB-UHFFFAOYSA-N 0 1 96.133 0.119 50 30 in-vitro ACEAMN N#Cc1nccc2[nH]cnc12 89202991 171133781 /nfs/dbraw/zinc/13/37/81/171133781.db2.gz WQQPZHMVRHAQLD-UHFFFAOYSA-N 0 1 144.137 0.830 50 30 ACEAMN C#CCN1CCSCC1 38864487 171175175 /nfs/dbraw/zinc/17/51/75/171175175.db2.gz GNOZQMPJMYZMIV-UHFFFAOYSA-N 0 1 141.239 0.668 50 30 in-vitro ACEAMN C#C[C@@H](CO)NCc1ccccc1 55027850 171195597 /nfs/dbraw/zinc/19/55/97/171195597.db2.gz HHDHGCBLNXIBBY-NSHDSACASA-N 0 1 175.231 0.770 50 30 ACEAMN C=C(Br)CN 57217534 171196959 /nfs/dbraw/zinc/19/69/59/171196959.db2.gz XFSISDMYBCYBKG-UHFFFAOYSA-N 0 1 135.992 0.854 50 30 in-vitro ACEAMN C#CCNC(=O)NCc1cn[nH]c1C 95949778 171198461 /nfs/dbraw/zinc/19/84/61/171198461.db2.gz DIAFWTUZQLRCFO-UHFFFAOYSA-N 0 1 192.222 0.151 50 30 ACEAMN O=C1C=C(c2ccccc2)C(=O)N1O 2166641 171208231 /nfs/dbraw/zinc/20/82/31/171208231.db2.gz HHVCCCZZVQMAMT-UHFFFAOYSA-N 0 1 189.170 0.828 50 30 ACEAMN C#CC[N@@H+]1CCCC[C@H]1C(=O)[O-] 20284593 171211253 /nfs/dbraw/zinc/21/12/53/171211253.db2.gz CHWCHFSOHNZGKJ-QMMMGPOBSA-N 0 1 167.208 0.559 50 30 in-vitro ACEAMN C#CC[N@@H+]1CCC[C@H]1C(=O)[O-] 26898543 171212063 /nfs/dbraw/zinc/21/20/63/171212063.db2.gz YOBBRBOMLUMFMP-ZETCQYMHSA-N 0 1 153.181 0.169 50 30 in-vitro ACEAMN C#CCCN1CCOCC1 34448235 171212357 /nfs/dbraw/zinc/21/23/57/171212357.db2.gz UQHZDUJZHRSWFK-UHFFFAOYSA-N 0 1 139.198 0.342 50 30 in-vitro ACEAMN C#CCC[N@H+](C)CC(=O)[O-] 35305600 171213438 /nfs/dbraw/zinc/21/34/38/171213438.db2.gz BXYYDLVGQBCTPL-UHFFFAOYSA-N 0 1 141.170 0.026 50 30 in-vitro ACEAMN C/C=C/C(=O)NCC#CCN(C)C 85470512 171223162 /nfs/dbraw/zinc/22/31/62/171223162.db2.gz YBFINEKKUOVFPR-QPJJXVBHSA-N 0 1 180.251 0.244 50 30 ACEAMN C#CC[N@@H+]1CCC[C@H](C(=O)[O-])C1 21951544 171224525 /nfs/dbraw/zinc/22/45/25/171224525.db2.gz XFMSYSNYSWRUAO-QMMMGPOBSA-N 0 1 167.208 0.416 50 30 ACEAMN C=CCOC(=O)C(C)(C)N 34370048 171225964 /nfs/dbraw/zinc/22/59/64/171225964.db2.gz WGTZLCLKDHIOHK-UHFFFAOYSA-N 0 1 143.186 0.453 50 30 ACEAMN N#CC1(CN)CC1 66054997 325604835 /nfs/dbraw/zinc/60/48/35/325604835.db2.gz WICRKCABAQJKSY-UHFFFAOYSA-N 0 1 96.133 0.249 50 30 in-vitro ACEAMN CC1(C)C(=O)N(O)C(=O)C1(C)C 1481065 342945775 /nfs/dbraw/zinc/94/57/75/342945775.db2.gz HUAGVLDMRGHWDK-UHFFFAOYSA-N 0 1 171.196 0.797 50 30 ACEAMN CNCCC#N 1586651 342949706 /nfs/dbraw/zinc/94/97/06/342949706.db2.gz UNIJBMUBHBAUET-UHFFFAOYSA-N 0 1 84.122 0.119 50 30 in-vitro ACEAMN CN(C)C(C)(C)C=O 1646302 342954079 /nfs/dbraw/zinc/95/40/79/342954079.db2.gz HQVOWZWVYHHPHA-UHFFFAOYSA-N 0 1 115.176 0.526 50 30 ACEAMN CC1=C[C@H](C)[C@H]2C(=O)N(O)C(=O)[C@H]2C1 4151741 342987869 /nfs/dbraw/zinc/98/78/69/342987869.db2.gz QQPOHGCVHYUWIL-BIIVOSGPSA-N 0 1 195.218 0.963 50 30 ACEAMN CCc1nc(SC)[nH]c(=O)c1C#N 5238858 343000213 /nfs/dbraw/zinc/00/02/13/343000213.db2.gz XBFSQNVBIDPVFI-UHFFFAOYSA-N 0 1 195.247 0.926 50 30 ACEAMN C[C@H](C#N)CN 5735095 343007133 /nfs/dbraw/zinc/00/71/33/343007133.db2.gz GDIMNXJSMJSDSB-BYPYZUCNSA-N 0 1 84.122 0.105 50 30 ACEAMN Cc1c(C=Nc2nnc[nH]2)cnn1C 8548556 343018642 /nfs/dbraw/zinc/01/86/42/343018642.db2.gz VNZNPAVSFVXCQN-YCRREMRBSA-N 0 1 190.210 0.597 50 30 ACEAMN Cc1n[nH]c(=O)c(C#N)c1C 8648311 343019408 /nfs/dbraw/zinc/01/94/08/343019408.db2.gz WNSUWBPFLAQCMF-UHFFFAOYSA-N 0 1 149.153 0.258 50 30 in-vitro ACEAMN C[C@H]1CCCN(C/C(N)=N/O)C1 12336823 343028443 /nfs/dbraw/zinc/02/84/43/343028443.db2.gz XCWPFQBBRPXPRU-ZETCQYMHSA-N 0 1 171.244 0.465 50 30 ACEAMN CCc1nc(C)c(C#N)c(=O)[nH]1 12879497 343032564 /nfs/dbraw/zinc/03/25/64/343032564.db2.gz BXMVTPFQHXEIRM-UHFFFAOYSA-N 0 1 163.180 0.925 50 30 in-vitro ACEAMN Cc1nc(CC#N)n[nH]1 16249007 343043681 /nfs/dbraw/zinc/04/36/81/343043681.db2.gz JPJXXDXAJJOQOX-UHFFFAOYSA-N 0 1 122.131 0.179 50 30 in-vitro ACEAMN CN1CCN(CC#CC(C)(C)O)CC1 19367856 343053579 /nfs/dbraw/zinc/05/35/79/343053579.db2.gz PCLAWDQZQYSTEX-UHFFFAOYSA-N 0 1 196.294 0.008 50 30 ACEAMN CN1CCN(CCCC#N)CC1 19480008 343056209 /nfs/dbraw/zinc/05/62/09/343056209.db2.gz KFHQJFCEGVTMSZ-UHFFFAOYSA-N 0 1 167.256 0.538 50 30 in-vitro ACEAMN Cc1cc(O)c(-c2cc[nH]n2)c(=O)o1 19702652 343058439 /nfs/dbraw/zinc/05/84/39/343058439.db2.gz KROXEOZJGAFQCR-MRVPVSSYSA-N 0 1 192.174 0.523 50 30 ACEAMN Cc1cc(O)c(-c2cc[nH]n2)c(=O)o1 19702654 343058631 /nfs/dbraw/zinc/05/86/31/343058631.db2.gz KROXEOZJGAFQCR-QMMMGPOBSA-N 0 1 192.174 0.523 50 30 ACEAMN CC[C@@H](O)C#CCN1CCN(C)CC1 19830801 343061314 /nfs/dbraw/zinc/06/13/14/343061314.db2.gz ABSOBNHEHFGVMZ-LLVKDONJSA-N 0 1 196.294 0.008 50 30 ACEAMN CN1CCN(C(C)(C)C#N)CC1 19872662 343062343 /nfs/dbraw/zinc/06/23/43/343062343.db2.gz SWRPBLUSCBYCPV-UHFFFAOYSA-N 0 1 167.256 0.536 50 30 in-vitro ACEAMN C[C@H](C#N)N1CCN(C)CC1 19935112 343064516 /nfs/dbraw/zinc/06/45/16/343064516.db2.gz HEENAZUJVXSMHE-MRVPVSSYSA-N 0 1 153.229 0.146 50 30 in-vitro ACEAMN C#CC[N@@H+]1CCC[C@@H](C(=O)[O-])C1 21951542 343075939 /nfs/dbraw/zinc/07/59/39/343075939.db2.gz XFMSYSNYSWRUAO-MRVPVSSYSA-N 0 1 167.208 0.416 50 30 ACEAMN Cc1cc(O)cnc1C#N 22016780 343077653 /nfs/dbraw/zinc/07/76/53/343077653.db2.gz VFQZBTDFJLSQCM-UHFFFAOYSA-N 0 1 134.138 0.967 50 30 in-vitro ACEAMN C[C@H](C#N)C[N@H+]1CCC[C@@H](C(=O)[O-])C1 31945836 343094656 /nfs/dbraw/zinc/09/46/56/343094656.db2.gz GUBUXOUCINMUHV-RKDXNWHRSA-N 0 1 196.250 0.943 50 30 ACEAMN C[C@H](C#N)CNC1CC1 36667789 343147351 /nfs/dbraw/zinc/14/73/51/343147351.db2.gz GQXBYZBVHKCIGF-ZCFIWIBFSA-N 0 1 124.187 0.898 50 30 in-vitro ACEAMN C#CCN1CCC(C(=O)OC)CC1 41635707 343235746 /nfs/dbraw/zinc/23/57/46/343235746.db2.gz AOBHXSNCRGTQOH-UHFFFAOYSA-N 0 1 181.235 0.505 50 30 ACEAMN C#CCN1CCC(C#N)CC1 70212638 343479458 /nfs/dbraw/zinc/47/94/58/343479458.db2.gz BLIPUZLPSIPOOM-UHFFFAOYSA-N 0 1 148.209 0.855 50 30 ACEAMN C=CCCN1CC(O)C1 70595520 343500869 /nfs/dbraw/zinc/50/08/69/343500869.db2.gz VGCUYYHFCCRHLS-UHFFFAOYSA-N 0 1 127.187 0.239 50 30 ACEAMN Cc1cc(CC#N)n[nH]1 82411659 343603022 /nfs/dbraw/zinc/60/30/22/343603022.db2.gz WTVPXADYVCPMHC-UHFFFAOYSA-N 0 1 121.143 0.784 50 30 in-vitro ACEAMN C[N-]C(=S)/[NH+]=C/N(C)C 100272888 343714469 /nfs/dbraw/zinc/71/44/69/343714469.db2.gz DXYKSGDJIQPHSA-QPJJXVBHSA-N 0 1 145.231 0.081 50 30 ACEAMN CC(C)c1nc(CC#N)n[nH]1 90225613 343675109 /nfs/dbraw/zinc/67/51/09/343675109.db2.gz NBPXZCJXBQYQCO-UHFFFAOYSA-N 0 1 150.185 0.994 50 30 in-vitro ACEAMN CCn1c(O)cc(C)c(C#N)c1=O 95911091 343689177 /nfs/dbraw/zinc/68/91/77/343689177.db2.gz ZSUMNJYQUKCOBV-UHFFFAOYSA-N 0 1 178.191 0.754 50 30 in-vitro ACEAMN Cc1cc(O)n(C)c(=O)c1C#N 96328784 343696906 /nfs/dbraw/zinc/69/69/06/343696906.db2.gz RTTKVNNZRGYCTK-UHFFFAOYSA-N 0 1 164.164 0.271 50 30 ACEAMN CC1=C[C@H](C)[C@H]2C(=O)N(O)C(=O)[C@@H]2C1 96902018 343701419 /nfs/dbraw/zinc/70/14/19/343701419.db2.gz QQPOHGCVHYUWIL-XLPZGREQSA-N 0 1 195.218 0.963 50 30 ACEAMN Cc1cc(=O)n(CCC#N)[nH]1 100096840 343710876 /nfs/dbraw/zinc/71/08/76/343710876.db2.gz KSTPDBWPPXYJBA-UHFFFAOYSA-N 0 1 151.169 0.508 50 30 in-vitro ACEAMN Cc1cc(=O)n(CCC#N)[nH]1 100207476 343712697 /nfs/dbraw/zinc/71/26/97/343712697.db2.gz VYOXEVVXIIOLNU-UHFFFAOYSA-N 0 1 151.169 0.811 50 30 in-vitro ACEAMN Cc1nc2c(n1O)CCC/C2=N\O 100529076 343718426 /nfs/dbraw/zinc/71/84/26/343718426.db2.gz MBRAXOWMEHLJIO-UXBLZVDNSA-N 0 1 181.195 0.943 50 30 ACEAMN CC1=C[C@H](C)[C@@H]2C(=O)N(O)C(=O)[C@@H]2C1 102695304 343726255 /nfs/dbraw/zinc/72/62/55/343726255.db2.gz QQPOHGCVHYUWIL-RNJXMRFFSA-N 0 1 195.218 0.963 50 30 ACEAMN CN(C)/C=N/c1nncn1C 103016026 343726870 /nfs/dbraw/zinc/72/68/70/343726870.db2.gz DBVCUFSKPWEVFZ-QPJJXVBHSA-N 0 1 153.189 0.037 50 30 ACEAMN CN(C)C=[NH+]c1nnc[n-]1 103696082 343727659 /nfs/dbraw/zinc/72/76/59/343727659.db2.gz DAEHJCJJONIPCX-QPJJXVBHSA-N 0 1 139.162 0.026 50 30 ACEAMN O/N=C/c1ccc(Cl)nn1 148528594 344055330 /nfs/dbraw/zinc/05/53/30/344055330.db2.gz GMSTWAWXGCXWFN-XVNBXDOJSA-N 0 1 157.560 0.938 50 30 ACEAMN CC1=C[C@H](C)[C@@H]2C(=O)N(O)C(=O)[C@H]2C1 245297220 344826443 /nfs/dbraw/zinc/82/64/43/344826443.db2.gz QQPOHGCVHYUWIL-FXQIFTODSA-N 0 1 195.218 0.963 50 30 ACEAMN ON=C1CCN(C2CC2)C1 252391116 344894242 /nfs/dbraw/zinc/89/42/42/344894242.db2.gz ZEFAMWXGEAKIGW-UHFFFAOYSA-N 0 1 140.186 0.685 50 30 ACEAMN CC(=N[O-])c1[nH+]ccn1C 252460904 344898165 /nfs/dbraw/zinc/89/81/65/344898165.db2.gz JBCXLJLZKOTBAY-UHFFFAOYSA-N 0 1 139.158 0.618 50 30 ACEAMN ON=C1CC[N@H+]2CC[C@H]1C2 252584594 344903549 /nfs/dbraw/zinc/90/35/49/344903549.db2.gz BISSTFJMMIUKGD-LURJTMIESA-N 0 1 140.186 0.542 50 30 ACEAMN C[C@@H]1CCCN(C/C(N)=N/O)C1 12336822 351363089 /nfs/dbraw/zinc/36/30/89/351363089.db2.gz XCWPFQBBRPXPRU-SSDOTTSWSA-N 0 1 171.244 0.465 50 30 ACEAMN CCSc1ncc(C#N)c(=O)[nH]1 18210498 351385495 /nfs/dbraw/zinc/38/54/95/351385495.db2.gz OVSLGXCPZPYTLR-UHFFFAOYSA-N 0 1 181.220 0.754 50 30 ACEAMN C[C@@H]1CCCCN1C/C(N)=N/O 19472746 351391134 /nfs/dbraw/zinc/39/11/34/351391134.db2.gz GVZDABQVSXRGAK-SSDOTTSWSA-N 0 1 171.244 0.607 50 30 in-vitro ACEAMN CCOc1[nH]nc(N)c1C#N 20281737 351404033 /nfs/dbraw/zinc/40/40/33/351404033.db2.gz IPMOHYSNRAVFGV-UHFFFAOYSA-N 0 1 152.157 0.262 50 30 ACEAMN C#CCN1CCC(C(=O)OCC)CC1 41635739 351518600 /nfs/dbraw/zinc/51/86/00/351518600.db2.gz JUSOQWCRQRDWKL-UHFFFAOYSA-N 0 1 195.262 0.895 50 30 in-vitro ACEAMN CC(C)N=NC1=NCCCN1 96027743 351678269 /nfs/dbraw/zinc/67/82/69/351678269.db2.gz AIXSHPMSBIMPJE-UHFFFAOYSA-N 0 1 154.217 0.321 50 30 ACEAMN C#CCN1CCC[C@@H](C(=O)OC)C1 112336929 351723028 /nfs/dbraw/zinc/72/30/28/351723028.db2.gz PNCOYPCTFNKJQQ-SECBINFHSA-N 0 1 181.235 0.505 50 30 ACEAMN CC(C)N1CCN(C(C)(C)C=O)CC1 253496118 351845970 /nfs/dbraw/zinc/84/59/70/351845970.db2.gz HDTWNTNSCQKWFW-UHFFFAOYSA-N 0 1 198.310 0.990 50 30 in-vitro ACEAMN C#CCN1CCC[C@H](C(=O)OC)C1 97989633 371657341 /nfs/dbraw/zinc/65/73/41/371657341.db2.gz PNCOYPCTFNKJQQ-VIFPVBQESA-N 0 1 181.235 0.505 50 30 ACEAMN C[C@H](O)CC#CCN1CCN(C)CC1 22859276 629881105 /nfs/dbraw/zinc/88/11/05/629881105.db2.gz WYUOBWBUWMTIBT-NSHDSACASA-N 0 1 196.294 0.008 50 30 ACEAMN