smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOC(=O)C[N+]#N 5940572 582525414 /nfs/dbraw/zinc/52/54/14/582525414.db2.gz ZCMNBAFKLFHXOE-UHFFFAOYSA-N 1 0 124.099 -0.537 40 30 ABEBRO Cc1cccc2[n+]1CC(=O)NN2C 2029241 132179410 /nfs/dbraw/zinc/17/94/10/132179410.db2.gz WRTGEGPFZNKMIT-UHFFFAOYSA-O 1 0 178.215 -0.236 40 30 ABEBRO C[N+](C)(C)CCOS(C)(=O)=O 1558045 342947020 /nfs/dbraw/zinc/94/70/20/342947020.db2.gz HRBHCOBUMWVPFC-UHFFFAOYSA-N 1 0 182.265 -0.331 40 30 ABEBRO CCCC[NH2+]C[C@H](O)C=O 1758494 342963805 /nfs/dbraw/zinc/96/38/05/342963805.db2.gz XKTSSTWIRAVHEZ-ZETCQYMHSA-N 1 0 145.202 -0.064 40 30 ABEBRO C[n+]1cccc(CC(=O)NO)c1 4362865 342991041 /nfs/dbraw/zinc/99/10/41/342991041.db2.gz PUNHIZJTJXILAC-UHFFFAOYSA-O 1 0 167.188 -0.441 40 30 ABEBRO CN(C)/C=[NH+]/CCN1CCOCC1 23478234 343083913 /nfs/dbraw/zinc/08/39/13/343083913.db2.gz VVNXNKDQJUQZOS-MDZDMXLPSA-N 1 0 185.271 -0.092 40 30 ABEBRO N/C(=[NH+]/O)N1CCC[C@@H](CO)C1 52833075 343308643 /nfs/dbraw/zinc/30/86/43/343308643.db2.gz RSNHNZUCQPJPKT-ZCFIWIBFSA-N 1 0 173.216 -0.605 40 30 ABEBRO CN(/C(N)=[NH+]/O)C1CC1 52833630 343309541 /nfs/dbraw/zinc/30/95/41/343309541.db2.gz BQKHHAKCIZPVHT-UHFFFAOYSA-N 1 0 129.163 -0.216 40 30 ABEBRO N/C(=[NH+]/O)N1CCSCC1 52833573 343309691 /nfs/dbraw/zinc/30/96/91/343309691.db2.gz OJPCRUNYXVCTFP-UHFFFAOYSA-N 1 0 161.230 -0.261 40 30 ABEBRO C#CC[N@H+](CC)CCO 1695249 166018364 /nfs/dbraw/zinc/01/83/64/166018364.db2.gz QZVMWISIYUJIDT-UHFFFAOYSA-N 1 0 127.187 -0.066 40 30 ABEBRO C#CC[NH2+]CCSc1nnnn1C 22076798 166022361 /nfs/dbraw/zinc/02/23/61/166022361.db2.gz OEDFQSJQENLSDP-UHFFFAOYSA-N 1 0 197.267 -0.475 40 30 ABEBRO C#CCN[C@H]1CCC[NH2+]C1 43323629 166026066 /nfs/dbraw/zinc/02/60/66/166026066.db2.gz GNEJVOGEYBGJTE-QMMMGPOBSA-N 1 0 138.214 -0.039 40 30 ABEBRO C#CCN[C@@H]1CCC[NH2+]C1 43323627 166027366 /nfs/dbraw/zinc/02/73/66/166027366.db2.gz GNEJVOGEYBGJTE-MRVPVSSYSA-N 1 0 138.214 -0.039 40 30 ABEBRO C#CC[n+]1ccc(/C(N)=N/O)cc1 5368601 166033291 /nfs/dbraw/zinc/03/32/91/166033291.db2.gz HTOYXZFMEQHXAZ-UHFFFAOYSA-O 1 0 176.199 -0.298 40 30 ABEBRO C#C[C@@]1(O)CC[NH2+]C1 78737873 166036545 /nfs/dbraw/zinc/03/65/45/166036545.db2.gz KJKPWDVLQGDNFS-ZCFIWIBFSA-N 1 0 111.144 -0.656 40 30 ABEBRO C#C[C@]1(O)CC[NH2+]C1 78737869 166041759 /nfs/dbraw/zinc/04/17/59/166041759.db2.gz KJKPWDVLQGDNFS-LURJTMIESA-N 1 0 111.144 -0.656 40 30 ABEBRO C(=NNC1=[NH+]CCN1)c1ccncc1 31772189 166047134 /nfs/dbraw/zinc/04/71/34/166047134.db2.gz HABULXCIJXBFRG-QPEQYQDCSA-N 1 0 189.222 -0.036 40 30 ABEBRO CC(=NNC(N)=[NH2+])c1c[nH]nc1C 5479436 166052360 /nfs/dbraw/zinc/05/23/60/166052360.db2.gz ZUCUGLJWCLRUAB-XGICHPGQSA-N 1 0 180.215 -0.075 40 30 ABEBRO CC(CCO)N=NC(N)=[NH2+] 5831013 166055474 /nfs/dbraw/zinc/05/54/74/166055474.db2.gz MMNYGOUHTRLQSX-YWEYNIOJSA-N 1 0 144.178 -0.982 40 30 ABEBRO CC(CCO)N=NC(N)=[NH2+] 17003950 166056220 /nfs/dbraw/zinc/05/62/20/166056220.db2.gz MMNYGOUHTRLQSX-XBXARRHUSA-N 1 0 144.178 -0.982 40 30 ABEBRO CCN=NC(N)=[NH2+] 4758818 166069190 /nfs/dbraw/zinc/06/91/90/166069190.db2.gz RZBSYVZCDZQFDT-KXFIGUGUSA-N 1 0 100.125 -0.525 40 30 ABEBRO C/[NH+]=C(/NN)SC 5372216 166069230 /nfs/dbraw/zinc/06/92/30/166069230.db2.gz DEBSGSSEGYQBKX-UHFFFAOYSA-N 1 0 119.193 -0.202 40 30 ABEBRO CCN=NC(N)=[NH2+] 5412900 166069289 /nfs/dbraw/zinc/06/92/89/166069289.db2.gz RZBSYVZCDZQFDT-QHHAFSJGSA-N 1 0 100.125 -0.735 40 30 ABEBRO CN/C(=[NH+]/C)N(C)C 4777933 166069302 /nfs/dbraw/zinc/06/93/02/166069302.db2.gz NCSXOMQDXHCTOY-UHFFFAOYSA-N 1 0 115.180 -0.247 40 30 ABEBRO C/[NH+]=C(/NC(=S)N(C)C)N(C)C 5811626 166070342 /nfs/dbraw/zinc/07/03/42/166070342.db2.gz ZSQULZOLSCMMGT-UHFFFAOYSA-N 1 0 188.300 -0.030 40 30 ABEBRO C1O[C@H]1CN1CCN(C[C@@H]2CO2)CC1 22851015 166110752 /nfs/dbraw/zinc/11/07/52/166110752.db2.gz XNWUTCRFGMBUOP-AOOOYVTPSA-N 1 0 198.266 -0.598 40 30 ABEBRO C=CCN1CC[C@@H]([NH2+]C)C1=O 49648775 166179751 /nfs/dbraw/zinc/17/97/51/166179751.db2.gz SAQTUGSCGJVMGQ-SSDOTTSWSA-N 1 0 154.213 -0.007 40 30 in-vitro ABEBRO C=CCN1CCO[C@@H](C[NH3+])C1 11885740 166180227 /nfs/dbraw/zinc/18/02/27/166180227.db2.gz GXWHECHKQXAKIR-QMMMGPOBSA-N 1 0 156.229 -0.168 40 30 ABEBRO C=CCN1CCO[C@H](C[NH3+])C1 11885735 166181016 /nfs/dbraw/zinc/18/10/16/166181016.db2.gz GXWHECHKQXAKIR-MRVPVSSYSA-N 1 0 156.229 -0.168 40 30 ABEBRO C=CCN1CC[C@H]([NH2+]C)C1=O 49648776 166181257 /nfs/dbraw/zinc/18/12/57/166181257.db2.gz SAQTUGSCGJVMGQ-ZETCQYMHSA-N 1 0 154.213 -0.007 40 30 in-vitro ABEBRO C=CC[NH2+][C@@H]1CCN(C)C1=O 70582720 166190985 /nfs/dbraw/zinc/19/09/85/166190985.db2.gz XQOLQRIRFPZWQM-SSDOTTSWSA-N 1 0 154.213 -0.007 40 30 ABEBRO C=CC[NH2+][C@H]1CCN(C)C1=O 70582719 166192776 /nfs/dbraw/zinc/19/27/76/166192776.db2.gz XQOLQRIRFPZWQM-ZETCQYMHSA-N 1 0 154.213 -0.007 40 30 ABEBRO C=CCOC[C@H](O)C[NH3+] 2042087 166195539 /nfs/dbraw/zinc/19/55/39/166195539.db2.gz CBTJEAMLAOXIEA-ZCFIWIBFSA-N 1 0 131.175 -0.491 40 30 ABEBRO C=CCOC[C@@H](O)C[NH3+] 1695050 166195718 /nfs/dbraw/zinc/19/57/18/166195718.db2.gz CBTJEAMLAOXIEA-LURJTMIESA-N 1 0 131.175 -0.491 40 30 ABEBRO C=CC[N+]12CN3CN(CN(C3)C1)C2 19300098 166207305 /nfs/dbraw/zinc/20/73/05/166207305.db2.gz GICBAHNYFYTOCG-UHFFFAOYSA-N 1 0 181.263 -0.319 40 30 ABEBRO C=C[C@@H](O)CC[NH3+] 2381618 166214225 /nfs/dbraw/zinc/21/42/25/166214225.db2.gz GTYDVILRLCJUHL-RXMQYKEDSA-N 1 0 101.149 -0.118 40 30 ABEBRO C=C[C@@H](O)C[NH3+] 1665377 166214352 /nfs/dbraw/zinc/21/43/52/166214352.db2.gz VEPSIZZAILVTSD-SCSAIBSYSA-N 1 0 87.122 -0.508 40 30 in-vitro ABEBRO C=C[C@@H]([NH3+])CCO 2585671 166215173 /nfs/dbraw/zinc/21/51/73/166215173.db2.gz FZXLYJICRBQJMA-RXMQYKEDSA-N 1 0 101.149 -0.118 40 30 ABEBRO C=C[C@H]([NH3+])CCO 12650507 166219665 /nfs/dbraw/zinc/21/96/65/166219665.db2.gz FZXLYJICRBQJMA-YFKPBYRVSA-N 1 0 101.149 -0.118 40 30 ABEBRO C=C[C@H](O)C[NH3+] 2048376 166219757 /nfs/dbraw/zinc/21/97/57/166219757.db2.gz VEPSIZZAILVTSD-BYPYZUCNSA-N 1 0 87.122 -0.508 40 30 in-vitro ABEBRO C=C[C@H](O)CC[NH3+] 26896732 166220123 /nfs/dbraw/zinc/22/01/23/166220123.db2.gz GTYDVILRLCJUHL-YFKPBYRVSA-N 1 0 101.149 -0.118 40 30 ABEBRO C=C[C@](C)(O)C[NH3+] 26896046 166222062 /nfs/dbraw/zinc/22/20/62/166222062.db2.gz HIZLKTYBQGWVMQ-YFKPBYRVSA-N 1 0 101.149 -0.118 40 30 ABEBRO CC(=O)C[N+]12CN3CN(CN(C3)C1)C2 19319580 166247625 /nfs/dbraw/zinc/24/76/25/166247625.db2.gz DISPCURHSPKFQO-UHFFFAOYSA-N 1 0 197.262 -0.916 40 30 ABEBRO CC(=O)ON1C[C@@H](C)[C@@H]([NH3+])C1=O 98213335 166289403 /nfs/dbraw/zinc/28/94/03/166289403.db2.gz RUSIWAYZOGAQMN-INEUFUBQSA-N 1 0 172.184 -0.730 40 30 ABEBRO CC(C)CCON=C(N)NC(N)=[NH2+] 5715787 166448599 /nfs/dbraw/zinc/44/85/99/166448599.db2.gz MJIBFEARNPPXKE-UHFFFAOYSA-N 1 0 187.247 -0.448 40 30 ABEBRO CCCN=NC(N)=[NH2+] 16931524 166660396 /nfs/dbraw/zinc/66/03/96/166660396.db2.gz PDLUEZCGOCZWDX-XVNBXDOJSA-N 1 0 114.152 -0.344 40 30 ABEBRO CCCC[NH2+]C[C@@H](O)C=O 5973558 166899033 /nfs/dbraw/zinc/89/90/33/166899033.db2.gz XKTSSTWIRAVHEZ-SSDOTTSWSA-N 1 0 145.202 -0.064 40 30 ABEBRO CC[NH+](CC)C[C@@H](O)C=O 1653261 167165401 /nfs/dbraw/zinc/16/54/01/167165401.db2.gz UUBWXHQORZPYFQ-SSDOTTSWSA-N 1 0 145.202 -0.112 40 30 ABEBRO CC[NH+](CC)C[C@H](O)C=O 6382403 167169024 /nfs/dbraw/zinc/16/90/24/167169024.db2.gz UUBWXHQORZPYFQ-ZETCQYMHSA-N 1 0 145.202 -0.112 40 30 ABEBRO CC[NH2+]C[C@@H](O)C=O 1758492 167269473 /nfs/dbraw/zinc/26/94/73/167269473.db2.gz LAAIZHKRZPCXIA-RXMQYKEDSA-N 1 0 117.148 -0.844 40 30 ABEBRO CC[NH2+]C[C@H](O)C=O 6385315 167271947 /nfs/dbraw/zinc/27/19/47/167271947.db2.gz LAAIZHKRZPCXIA-YFKPBYRVSA-N 1 0 117.148 -0.844 40 30 ABEBRO CCOC(=O)/C(C)=N/OCC[NH3+] 96531993 167317920 /nfs/dbraw/zinc/31/79/20/167317920.db2.gz SYGZRYMDJCJKJO-RMKNXTFCSA-N 1 0 174.200 -0.099 40 30 ABEBRO CN(C)C(N(C)C)=[N+](C)C 388714 167828438 /nfs/dbraw/zinc/82/84/38/167828438.db2.gz FCPMOQKUPRKDAN-UHFFFAOYSA-N 1 0 144.242 -0.262 40 30 ABEBRO COC(=O)C[n+]1cccc(C=O)c1 1719854 168096771 /nfs/dbraw/zinc/09/67/71/168096771.db2.gz OFKKUFVWRWIJGX-UHFFFAOYSA-N 1 0 180.183 -0.040 40 30 ABEBRO COC(=O)c1ccc[n+](CC(N)=O)c1 3130233 168134524 /nfs/dbraw/zinc/13/45/24/168134524.db2.gz QYASUISCNJATMT-UHFFFAOYSA-O 1 0 195.198 -0.754 40 30 ABEBRO COCC[NH+](CCOC)C[C@H]1CO1 42442618 168161327 /nfs/dbraw/zinc/16/13/27/168161327.db2.gz ZPAHRIUCEWCCPK-VIFPVBQESA-N 1 0 189.255 -0.020 40 30 ABEBRO COCC[NH+](CCOC)C[C@@H]1CO1 42442616 168161640 /nfs/dbraw/zinc/16/16/40/168161640.db2.gz ZPAHRIUCEWCCPK-SECBINFHSA-N 1 0 189.255 -0.020 40 30 ABEBRO C[C@@H](C#CC[NH+](C)C)OCCO 5515407 168317612 /nfs/dbraw/zinc/31/76/12/168317612.db2.gz QCYPDRWRMLRKDR-VIFPVBQESA-N 1 0 171.240 -0.051 40 30 ABEBRO C[C@@H](CC#N)NC(=O)[C@@H]1CCC(N)=[NH+]1 3599595 168334622 /nfs/dbraw/zinc/33/46/22/168334622.db2.gz ADDCKPOXZPAILS-BQBZGAKWSA-N 1 0 194.238 -0.076 40 30 ABEBRO C[C@@H]([NH3+])CC(=O)NO 4809164 168360883 /nfs/dbraw/zinc/36/08/83/168360883.db2.gz QMFFTUKBEIKMFT-GSVOUGTGSA-N 1 0 118.136 -0.771 40 30 ABEBRO C[C@@H](O)COCC#CC[NH+](C)C 5528897 168395189 /nfs/dbraw/zinc/39/51/89/168395189.db2.gz NJFOBBFAEXLBGY-SECBINFHSA-N 1 0 171.240 -0.051 40 30 ABEBRO C[C@@H](O)C[C@H]([C@H](O)C=O)[NH+](C)C 5119308 168397260 /nfs/dbraw/zinc/39/72/60/168397260.db2.gz VTJCSBJRQLZNHE-BWZBUEFSSA-N 1 0 175.228 -0.753 40 30 ABEBRO C[C@@H](O)C[C@@H]([C@H](O)C=O)[NH+](C)C 104117718 168397892 /nfs/dbraw/zinc/39/78/92/168397892.db2.gz VTJCSBJRQLZNHE-GJMOJQLCSA-N 1 0 175.228 -0.753 40 30 ABEBRO C[C@H](CC#N)NC(=O)[C@@H]1CCC(N)=[NH+]1 3599597 168521358 /nfs/dbraw/zinc/52/13/58/168521358.db2.gz ADDCKPOXZPAILS-RQJHMYQMSA-N 1 0 194.238 -0.076 40 30 ABEBRO C[C@H](O)CCN=NC(N)=[NH2+] 6487009 168574288 /nfs/dbraw/zinc/57/42/88/168574288.db2.gz GCNAMJRIMHGMRQ-DVIQUMPHSA-N 1 0 144.178 -0.984 40 30 ABEBRO Cn1c(C[NH3+])cnc1C#N 95756663 169033383 /nfs/dbraw/zinc/03/33/83/169033383.db2.gz KTHMWEOOAGTTFH-UHFFFAOYSA-N 1 0 136.158 -0.250 40 30 ABEBRO Cn1c([N+](=O)[O-])cnc1C[N+](C)=O 13281733 169034557 /nfs/dbraw/zinc/03/45/57/169034557.db2.gz JPGSNNPGOCFQJD-XBXARRHUSA-N 1 0 184.155 -0.113 40 30 ABEBRO Cn1c([N+](=O)[O-])cnc1C[N+](C)=O 1731597 169035470 /nfs/dbraw/zinc/03/54/70/169035470.db2.gz JPGSNNPGOCFQJD-YWEYNIOJSA-N 1 0 184.155 -0.113 40 30 ABEBRO Cn1cc[n+](C/C=N/O)c1 28296824 169043003 /nfs/dbraw/zinc/04/30/03/169043003.db2.gz RDXVRPKVMAYZFZ-FARCUNLSSA-O 1 0 140.166 -0.227 40 30 ABEBRO Cn1cnc([N+](=O)[O-])c1NC(N)=[NH2+] 13154317 169056236 /nfs/dbraw/zinc/05/62/36/169056236.db2.gz SMUWAUNLNURMSU-UHFFFAOYSA-N 1 0 184.159 -0.767 40 30 ABEBRO N#CCCN1CC(=O)[O+]=N1 6224219 169094987 /nfs/dbraw/zinc/09/49/87/169094987.db2.gz IDQNTDDRLYBBLU-UHFFFAOYSA-O 1 0 140.122 -0.419 40 30 ABEBRO N#CCN1CCC[NH2+]CC1 19407307 169097258 /nfs/dbraw/zinc/09/72/58/169097258.db2.gz BEAHCKBDRXYCCB-UHFFFAOYSA-N 1 0 139.202 -0.195 40 30 ABEBRO N#CCOCC[NH3+] 51864471 169099618 /nfs/dbraw/zinc/09/96/18/169099618.db2.gz PVGKLOVLJVCBCB-UHFFFAOYSA-N 1 0 100.121 -0.515 40 30 ABEBRO N#CCn1cc(C[NH3+])cn1 63169644 169105867 /nfs/dbraw/zinc/10/58/67/169105867.db2.gz PPIWXKMMHHKHDV-UHFFFAOYSA-N 1 0 136.158 -0.135 40 30 ABEBRO N[NH+]=C(N)c1ccc2c(c1)OCO2 2580806 169134136 /nfs/dbraw/zinc/13/41/36/169134136.db2.gz GQAUGXWJWRWAME-UHFFFAOYSA-N 1 0 179.179 -0.006 40 30 ABEBRO N[NH+]=C(N)c1ccncc1 15446601 169134833 /nfs/dbraw/zinc/13/48/33/169134833.db2.gz SMBOKVZNCISDCP-UHFFFAOYSA-N 1 0 136.158 -0.339 40 30 ABEBRO NC(=[NH2+])N=NCCOc1cccnc1 5615477 169137658 /nfs/dbraw/zinc/13/76/58/169137658.db2.gz YEVGCVWGCSDSGS-QCDXTXTGSA-N 1 0 193.210 -0.071 40 30 ABEBRO NC(=[NH2+])NN=Cc1ccc[nH]1 104391359 169137905 /nfs/dbraw/zinc/13/79/05/169137905.db2.gz KPLSTJVTISYPSF-WMZJFQQLSA-N 1 0 151.173 -0.168 40 30 ABEBRO NC(=[NH2+])NCCCS 4809424 169138225 /nfs/dbraw/zinc/13/82/25/169138225.db2.gz ZDCHJYOJRXOAAO-UHFFFAOYSA-N 1 0 133.220 -0.211 40 30 ABEBRO NC(=[NH2+])[C@H]1CN(CC=O)C(=O)NC1=O 73330794 169139824 /nfs/dbraw/zinc/13/98/24/169139824.db2.gz HYPFDPGVBLOTGP-SCSAIBSYSA-N 1 0 198.182 -0.870 40 30 ABEBRO NC(=[NH2+])[C@@H]1CN(CC=O)C(=O)NC1=O 73330798 169139910 /nfs/dbraw/zinc/13/99/10/169139910.db2.gz HYPFDPGVBLOTGP-BYPYZUCNSA-N 1 0 198.182 -0.870 40 30 ABEBRO NC1=CC(=[NH2+])c2ccc(=O)[nH]c2C1=O 8627302 169142949 /nfs/dbraw/zinc/14/29/49/169142949.db2.gz ANVZLQYKEGNGGD-UHFFFAOYSA-N 1 0 189.174 -0.218 40 30 in-vitro ABEBRO [NH3+]CCCCNC(=O)/C=N/O 20157059 169182502 /nfs/dbraw/zinc/18/25/02/169182502.db2.gz XIENUVZUGJYWRC-WEVVVXLNSA-N 1 0 159.189 -0.699 40 30 ABEBRO [NH3+][C@@H](C=O)Cc1cnc[nH]1 3869972 169243429 /nfs/dbraw/zinc/24/34/29/169243429.db2.gz VYOIELONWKIZJS-RXMQYKEDSA-N 1 0 139.158 -0.522 40 30 endogenous,in-man ABEBRO [NH3+][C@H](C=O)Cc1cnc[nH]1 2043392 169263846 /nfs/dbraw/zinc/26/38/46/169263846.db2.gz VYOIELONWKIZJS-YFKPBYRVSA-N 1 0 139.158 -0.522 40 30 endogenous,in-man ABEBRO [NH3+][C@H](CO)CCS 79670395 169264699 /nfs/dbraw/zinc/26/46/99/169264699.db2.gz KNABOLGHZZTZHU-BYPYZUCNSA-N 1 0 121.205 -0.374 40 30 ABEBRO O/N=C1\CC[NH2+]C1 104623374 169314819 /nfs/dbraw/zinc/31/48/19/169314819.db2.gz HGAWACRPWVRCFI-GQCTYLIASA-N 1 0 100.121 -0.190 40 30 ABEBRO O=C(C[n+]1ccccc1)NO 15767285 169323397 /nfs/dbraw/zinc/32/33/97/169323397.db2.gz JZWRQSSQRKYRTF-UHFFFAOYSA-O 1 0 153.161 -0.521 40 30 ABEBRO O=C(NO)[C@@H]1CCC[NH2+]1 34499753 169330102 /nfs/dbraw/zinc/33/01/02/169330102.db2.gz KYQJQGXEBNURRW-BYPYZUCNSA-N 1 0 130.147 -0.756 40 30 in-vitro ABEBRO O=C(NO)[C@H]1CCC[NH2+]1 34499750 169330287 /nfs/dbraw/zinc/33/02/87/169330287.db2.gz KYQJQGXEBNURRW-SCSAIBSYSA-N 1 0 130.147 -0.756 40 30 in-vitro ABEBRO O=C[C@@H](O)C[NH+]1CCCC1 5841025 169399401 /nfs/dbraw/zinc/39/94/01/169399401.db2.gz KTGTUOUQPWDKIM-ZETCQYMHSA-N 1 0 143.186 -0.358 40 30 ABEBRO N#CCCN(CCO)CCO 1685345 171000146 /nfs/dbraw/zinc/00/01/46/171000146.db2.gz ZSIRWYMANRZZPE-UHFFFAOYSA-N 1 0 158.201 -0.813 40 30 ABEBRO C[C@@H]1CC(N)=[NH+][C@@H]1C(=O)NCCC#N 1757505 171003061 /nfs/dbraw/zinc/00/30/61/171003061.db2.gz XYWBSIAJYOKIDY-SVRRBLITSA-N 1 0 194.238 -0.218 40 30 ABEBRO CCOC(=O)C[n+]1ccccn1 2029229 171004132 /nfs/dbraw/zinc/00/41/32/171004132.db2.gz ZNLVRBOJLSVGFR-UHFFFAOYSA-N 1 0 167.188 -0.068 40 30 ABEBRO C[C@H]1CC(N)=[NH+][C@@H]1C(=O)NCCC#N 3599612 171009248 /nfs/dbraw/zinc/00/92/48/171009248.db2.gz XYWBSIAJYOKIDY-XPUUQOCRSA-N 1 0 194.238 -0.218 40 30 ABEBRO CN(C)C(=[NH+]N)N(C)C 4775232 171013747 /nfs/dbraw/zinc/01/37/47/171013747.db2.gz GFHLIVADUYIKBA-UHFFFAOYSA-N 1 0 130.195 -0.661 40 30 ABEBRO CN1CCC/C1=[NH+]\N 4822963 171015043 /nfs/dbraw/zinc/01/50/43/171015043.db2.gz JRHVXRHRHIOYJM-FNORWQNLSA-N 1 0 113.164 -0.016 40 30 ABEBRO C[N+]12CCC[C@H]1C(=O)NCC2 5535329 171017170 /nfs/dbraw/zinc/01/71/70/171017170.db2.gz FFSFIZDBYQDIQD-BYDSUWOYSA-O 1 0 155.221 -0.275 40 30 ABEBRO C[N+]12CCC[C@@H]1C(=O)NCC2 5535328 171017642 /nfs/dbraw/zinc/01/76/42/171017642.db2.gz FFSFIZDBYQDIQD-PVSHWOEXSA-O 1 0 155.221 -0.275 40 30 ABEBRO CC(C)CN=NC(N)=[NH2+] 5962420 171019097 /nfs/dbraw/zinc/01/90/97/171019097.db2.gz BJZSFJWCWUWQQS-FPYGCLRLSA-N 1 0 128.179 -0.098 40 30 ABEBRO NC(=[NH2+])NN=Cc1ccncc1 6537052 171020756 /nfs/dbraw/zinc/02/07/56/171020756.db2.gz NCQGVVAEVIWCSK-WZUFQYTHSA-N 1 0 163.184 -0.311 40 30 ABEBRO N#CCCNCC[NH3+] 21983212 171041414 /nfs/dbraw/zinc/04/14/14/171041414.db2.gz NSQSYCXRUVZPKI-UHFFFAOYSA-N 1 0 113.164 -0.552 40 30 ABEBRO N#CCCN1CC[NH+](CCO)CC1 25952669 171044287 /nfs/dbraw/zinc/04/42/87/171044287.db2.gz ZAZQLPKNEYEAIO-UHFFFAOYSA-N 1 0 183.255 -0.490 40 30 ABEBRO C#CCCN1CCC[C@H]([NH3+])C1=O 70061486 171105735 /nfs/dbraw/zinc/10/57/35/171105735.db2.gz NPIZKBFJSPPYHP-QMMMGPOBSA-N 1 0 166.224 -0.041 40 30 ABEBRO N#CC(CN)C[NH3+] 85400386 171132629 /nfs/dbraw/zinc/13/26/29/171132629.db2.gz HPTHDSHGVNERQV-UHFFFAOYSA-N 1 0 99.137 -0.956 40 30 ABEBRO NC(=[NH2+])NC(=O)c1ccc(N)cc1 5933202 171161652 /nfs/dbraw/zinc/16/16/52/171161652.db2.gz CNRCFIFMZGXXRA-UHFFFAOYSA-N 1 0 178.195 -0.318 40 30 ABEBRO N#CCCN1CCN(C(=O)C[NH3+])CC1 2599566 171163546 /nfs/dbraw/zinc/16/35/46/171163546.db2.gz NJHGGPFPQGSEQH-UHFFFAOYSA-N 1 0 196.254 -0.997 40 30 ABEBRO C=C[C@@](C)(O)C[NH3+] 26896049 171183164 /nfs/dbraw/zinc/18/31/64/171183164.db2.gz HIZLKTYBQGWVMQ-RXMQYKEDSA-N 1 0 101.149 -0.118 40 30 ABEBRO C#CCCN1CCC[C@@H]([NH3+])C1=O 70061487 171194777 /nfs/dbraw/zinc/19/47/77/171194777.db2.gz NPIZKBFJSPPYHP-MRVPVSSYSA-N 1 0 166.224 -0.041 40 30 ABEBRO C=C(Br)CNC(=O)C[NH3+] 96528143 171199078 /nfs/dbraw/zinc/19/90/78/171199078.db2.gz FRQFQCZEPKHRIP-UHFFFAOYSA-N 1 0 193.044 -0.030 40 30 ABEBRO C#CCNC(=O)[C@@H]1CCCC[NH2+]1 19431152 171211170 /nfs/dbraw/zinc/21/11/70/171211170.db2.gz ITGHXMUEDLNCKB-QMMMGPOBSA-N 1 0 166.224 -0.122 40 30 ABEBRO C#CCNC(=O)[C@H]1CCCC[NH2+]1 19431154 171211688 /nfs/dbraw/zinc/21/16/88/171211688.db2.gz ITGHXMUEDLNCKB-MRVPVSSYSA-N 1 0 166.224 -0.122 40 30 ABEBRO N#CCCN1CC[C@H](O)C1 39078673 171216636 /nfs/dbraw/zinc/21/66/36/171216636.db2.gz WVOXJBSAWSCZLL-ZETCQYMHSA-N 1 0 140.186 -0.033 40 30 ABEBRO C[n+]1cccc(C(=O)NO)c1 247030 342931931 /nfs/dbraw/zinc/93/19/31/342931931.db2.gz UFDKXOPTJQISMG-UHFFFAOYSA-O 1 0 153.161 -0.370 40 30 biogenic ABEBRO C[N+]1(C)CCOC(=O)C1 1666125 342955543 /nfs/dbraw/zinc/95/55/43/342955543.db2.gz PSCQDZVZGLJLNO-UHFFFAOYSA-N 1 0 130.167 -0.380 40 30 ABEBRO C[NH+](C)CC#CCO 1684219 342958498 /nfs/dbraw/zinc/95/84/98/342958498.db2.gz KBXCIUVDXLQDNM-UHFFFAOYSA-N 1 0 113.160 -0.456 40 30 ABEBRO C[NH+](C)CCCOS(C)(=O)=O 1737340 342963577 /nfs/dbraw/zinc/96/35/77/342963577.db2.gz DMUAMSFZSOIBAR-UHFFFAOYSA-N 1 0 181.257 -0.086 40 30 ABEBRO C[NH+](C)CC#CCOCCO 2567036 342977649 /nfs/dbraw/zinc/97/76/49/342977649.db2.gz CZZCFXBOJBAOCJ-UHFFFAOYSA-N 1 0 157.213 -0.440 40 30 ABEBRO CN(CCS)C(N)=[NH2+] 4706602 342994233 /nfs/dbraw/zinc/99/42/33/342994233.db2.gz BCNSGSPCHOJOHW-UHFFFAOYSA-N 1 0 133.220 -0.259 40 30 ABEBRO CCCN=NC(N)=[NH2+] 4759167 342994813 /nfs/dbraw/zinc/99/48/13/342994813.db2.gz PDLUEZCGOCZWDX-CLTKARDFSA-N 1 0 114.152 -0.135 40 30 ABEBRO C[N+](C)(C)CC(=O)NO 4775666 342995292 /nfs/dbraw/zinc/99/52/92/342995292.db2.gz WORXMAKWJXAXNT-UHFFFAOYSA-O 1 0 133.171 -0.802 40 30 ABEBRO C[C@H]([NH3+])CC(=O)NO 5420292 343002379 /nfs/dbraw/zinc/00/23/79/343002379.db2.gz QMFFTUKBEIKMFT-VKHMYHEASA-N 1 0 118.136 -0.771 40 30 ABEBRO C[C@H](C#CC[NH+](C)C)OCCO 5531344 343004497 /nfs/dbraw/zinc/00/44/97/343004497.db2.gz QCYPDRWRMLRKDR-SECBINFHSA-N 1 0 171.240 -0.051 40 30 ABEBRO C[C@H](O)COCC#CC[NH+](C)C 5527849 343004596 /nfs/dbraw/zinc/00/45/96/343004596.db2.gz NJFOBBFAEXLBGY-VIFPVBQESA-N 1 0 171.240 -0.051 40 30 ABEBRO CN(C)C(=[NH2+])NC(N)=S 6371794 343014346 /nfs/dbraw/zinc/01/43/46/343014346.db2.gz CXNDOSVLMPRBPY-UHFFFAOYSA-N 1 0 146.219 -0.273 40 30 ABEBRO C[C@H](O)CCN=NC(N)=[NH2+] 6487011 343014576 /nfs/dbraw/zinc/01/45/76/343014576.db2.gz GCNAMJRIMHGMRQ-PKGHQEQGSA-N 1 0 144.178 -0.984 40 30 ABEBRO CC[C@H](C)[C@H]([NH3+])C(=O)NO 8076527 343017861 /nfs/dbraw/zinc/01/78/61/343017861.db2.gz GMKATDLSKRGLMZ-WHFBIAKZSA-N 1 0 146.190 -0.135 40 30 ABEBRO CC(C)N/C(N)=[NH+]/O 13535998 343035813 /nfs/dbraw/zinc/03/58/13/343035813.db2.gz OITVEDMMUMUWTL-UHFFFAOYSA-N 1 0 117.152 -0.312 40 30 in-vivo ABEBRO N/C(=[NH+]/O)N1CCC[C@H](CO)C1 52833073 343308861 /nfs/dbraw/zinc/30/88/61/343308861.db2.gz RSNHNZUCQPJPKT-LURJTMIESA-N 1 0 173.216 -0.605 40 30 ABEBRO N/C(=[NH+]/O)N1CCC(CO)CC1 52833355 343309197 /nfs/dbraw/zinc/30/91/97/343309197.db2.gz KPSDEVDNPWIUHZ-UHFFFAOYSA-N 1 0 173.216 -0.605 40 30 ABEBRO N/C(=[NH+]/O)N1CCC(O)CC1 52833294 343309306 /nfs/dbraw/zinc/30/93/06/343309306.db2.gz HPFRPXOJAFPHCT-UHFFFAOYSA-N 1 0 159.189 -0.853 40 30 ABEBRO CCN(C)/C(N)=[NH+]/O 52833639 343309589 /nfs/dbraw/zinc/30/95/89/343309589.db2.gz ZTXIXBXRRGJDCM-UHFFFAOYSA-N 1 0 117.152 -0.358 40 30 ABEBRO C[C@H]1C[NH2+]CCN1CC#N 54373125 343322187 /nfs/dbraw/zinc/32/21/87/343322187.db2.gz WVIABGAEBAOFAQ-ZETCQYMHSA-N 1 0 139.202 -0.196 40 30 ABEBRO CC[C@@H](C)[C@H]([NH3+])C(=O)NO 69635474 343429170 /nfs/dbraw/zinc/42/91/70/343429170.db2.gz GMKATDLSKRGLMZ-UHNVWZDZSA-N 1 0 146.190 -0.135 40 30 ABEBRO CC[C@H](C)[C@@H]([NH3+])C(=O)NO 69635477 343429184 /nfs/dbraw/zinc/42/91/84/343429184.db2.gz GMKATDLSKRGLMZ-CRCLSJGQSA-N 1 0 146.190 -0.135 40 30 ABEBRO CC[C@@H](C)[C@@H]([NH3+])C(=O)NO 69635475 343429304 /nfs/dbraw/zinc/42/93/04/343429304.db2.gz GMKATDLSKRGLMZ-RFZPGFLSSA-N 1 0 146.190 -0.135 40 30 ABEBRO C#CC[C@H]([NH3+])C=O 80641050 343591934 /nfs/dbraw/zinc/59/19/34/343591934.db2.gz RVRJBLBDUUHNFA-YFKPBYRVSA-N 1 0 97.117 -0.464 40 30 ABEBRO C#CC[C@@H]([NH3+])C=O 80641054 343591948 /nfs/dbraw/zinc/59/19/48/343591948.db2.gz RVRJBLBDUUHNFA-RXMQYKEDSA-N 1 0 97.117 -0.464 40 30 ABEBRO CN(C)/C=[NH+]\CCN1CCOCC1 104307444 343730743 /nfs/dbraw/zinc/73/07/43/343730743.db2.gz VVNXNKDQJUQZOS-KTKRTIGZSA-N 1 0 185.271 -0.092 40 30 ABEBRO C/C=N/N(C)C(N)=[NH2+] 334138594 346326156 /nfs/dbraw/zinc/32/61/56/346326156.db2.gz GCFFFHCGANTGOF-XVNBXDOJSA-N 1 0 114.152 -0.183 40 30 ABEBRO O=C[C@H](O)C[NH+]1CCCC1 1843248 351300218 /nfs/dbraw/zinc/30/02/18/351300218.db2.gz KTGTUOUQPWDKIM-SSDOTTSWSA-N 1 0 143.186 -0.358 40 30 ABEBRO CC(C)(S)[C@H]([NH3+])C(N)=O 4771372 351333734 /nfs/dbraw/zinc/33/37/34/351333734.db2.gz FWPDVPUCRQUKPK-GSVOUGTGSA-N 1 0 148.231 -0.493 40 30 ABEBRO C[C@H](O)C[C@@H]([C@H](O)C=O)[NH+](C)C 5119306 351338488 /nfs/dbraw/zinc/33/84/88/351338488.db2.gz VTJCSBJRQLZNHE-BIIVOSGPSA-N 1 0 175.228 -0.753 40 30 ABEBRO C[C@H](O)C[C@H]([C@H](O)C=O)[NH+](C)C 5119307 351339000 /nfs/dbraw/zinc/33/90/00/351339000.db2.gz VTJCSBJRQLZNHE-XLPZGREQSA-N 1 0 175.228 -0.753 40 30 ABEBRO CC(C)(S)[C@@H]([NH3+])C(N)=O 5887322 351347135 /nfs/dbraw/zinc/34/71/35/351347135.db2.gz FWPDVPUCRQUKPK-VKHMYHEASA-N 1 0 148.231 -0.493 40 30 ABEBRO C#CC[NH2+]CCCN1CCOCC1 6854791 351354137 /nfs/dbraw/zinc/35/41/37/351354137.db2.gz NNJYSKXPUOISCA-UHFFFAOYSA-N 1 0 182.267 -0.069 40 30 ABEBRO C[C@@H]1C[NH2+]CCN1CC#N 54373124 351572745 /nfs/dbraw/zinc/57/27/45/351572745.db2.gz WVIABGAEBAOFAQ-SSDOTTSWSA-N 1 0 139.202 -0.196 40 30 ABEBRO O=C[C@H]1CC[NH2+]C1 72203595 351615733 /nfs/dbraw/zinc/61/57/33/351615733.db2.gz KDOLGICVVPEEHO-YFKPBYRVSA-N 1 0 99.133 -0.205 40 30 ABEBRO O=C[C@@H]1CC[NH2+]C1 72203594 351615812 /nfs/dbraw/zinc/61/58/12/351615812.db2.gz KDOLGICVVPEEHO-RXMQYKEDSA-N 1 0 99.133 -0.205 40 30 ABEBRO CN(C)C(=O)[C@@H]1CCC[N@@H+]1C[C@H]1CO1 252486956 351839070 /nfs/dbraw/zinc/83/90/70/351839070.db2.gz PPTYKBQNJFRSPC-IUCAKERBSA-N 1 0 198.266 -0.062 40 30 ABEBRO CN(C)C(=O)[C@H]1CCC[N@@H+]1C[C@H]1CO1 252486955 351839352 /nfs/dbraw/zinc/83/93/52/351839352.db2.gz PPTYKBQNJFRSPC-DTWKUNHWSA-N 1 0 198.266 -0.062 40 30 ABEBRO CCC(C)=NNC(=[NH2+])NN 408723378 352159011 /nfs/dbraw/zinc/15/90/11/352159011.db2.gz ULFCZUMCOFENHV-RUDMXATFSA-N 1 0 143.194 -0.240 40 30 ABEBRO C=CC[NH+]1C[C@H]2C(=O)N(C)C(=O)[C@@H]2C1 585148563 352911878 /nfs/dbraw/zinc/91/18/78/352911878.db2.gz PQXCWUZSLAHKQC-HTQZYQBOSA-N 1 0 194.234 -0.281 40 30 ABEBRO C=CC[NH+]1C[C@@H]2C(=O)N(C)C(=O)[C@H]2C1 585148565 352911892 /nfs/dbraw/zinc/91/18/92/352911892.db2.gz PQXCWUZSLAHKQC-YUMQZZPRSA-N 1 0 194.234 -0.281 40 30 ABEBRO C=CC[N@@H+]1C[C@H]2C(=O)N(C)C(=O)[C@H]2C1 585148564 352911918 /nfs/dbraw/zinc/91/19/18/352911918.db2.gz PQXCWUZSLAHKQC-OCAPTIKFSA-N 1 0 194.234 -0.281 40 30 ABEBRO C#Cc1ccc(N2CC[NH2+]CC2)nn1 217471336 518359332 /nfs/dbraw/zinc/35/93/32/518359332.db2.gz BWMFQKFICQZFIR-UHFFFAOYSA-N 1 0 188.234 -0.133 40 30 ABEBRO N#C[C@@H]1CC[NH2+]C[C@H]1O 104710043 573214610 /nfs/dbraw/zinc/21/46/10/573214610.db2.gz ZDIRWPHDIWKANE-NTSWFWBYSA-N 1 0 126.159 -0.520 40 30 ABEBRO C#CCC1(O)C[NH2+]C1 84351712 573849085 /nfs/dbraw/zinc/84/90/85/573849085.db2.gz VXBXLUISCYILLJ-UHFFFAOYSA-N 1 0 111.144 -0.656 40 30 ABEBRO C=CCC[C@@H]([NH3+])C(N)=O 78724337 673962112 /nfs/dbraw/zinc/96/21/12/673962112.db2.gz QVXKBULBXVYMBT-RXMQYKEDSA-N 1 0 128.175 -0.235 40 30 ABEBRO C=CCC[C@H]([NH3+])C(N)=O 78724335 673962137 /nfs/dbraw/zinc/96/21/37/673962137.db2.gz QVXKBULBXVYMBT-YFKPBYRVSA-N 1 0 128.175 -0.235 40 30 ABEBRO N#CC1(C[NH3+])COC1 238612985 1169422031 /nfs/dbraw/zinc/42/20/31/1169422031.db2.gz MXFBOXJSBFSDDI-UHFFFAOYSA-N 1 0 112.132 -0.515 40 30 ABEBRO N/C(=[NH+]/O)N1CCCC[C@@H]1CCO 52833306 572399279 /nfs/dbraw/zinc/39/92/79/572399279.db2.gz FBXBYRVMNQBKDX-SSDOTTSWSA-N 1 0 187.243 -0.073 40 30 ABEBRO N/C(=[NH+]/O)N1CCCC[C@H]1CCO 52833304 572400152 /nfs/dbraw/zinc/40/01/52/572400152.db2.gz FBXBYRVMNQBKDX-ZETCQYMHSA-N 1 0 187.243 -0.073 40 30 ABEBRO COCCN(C)/C(N)=[NH+]/O 52834669 572402639 /nfs/dbraw/zinc/40/26/39/572402639.db2.gz VBEXWEDWIXYGAJ-UHFFFAOYSA-N 1 0 147.178 -0.732 40 30 ABEBRO