smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(Cl)C[C@H](N)C(=O)NCC[NH3+] 876502473 698142468 /nfs/dbraw/zinc/14/24/68/698142468.db2.gz ALYUFZXIJMPQSD-LURJTMIESA-N 1 3 191.662 -0.469 10 30 ABEEHO C=C(Cl)C[C@@H](N)C(=O)NCC[NH3+] 876502474 698142484 /nfs/dbraw/zinc/14/24/84/698142484.db2.gz ALYUFZXIJMPQSD-ZCFIWIBFSA-N 1 3 191.662 -0.469 10 30 ABEEHO C#CC[C@H](N)C(=O)NCCC[NH+](C)C 83342791 166034450 /nfs/dbraw/zinc/03/44/50/166034450.db2.gz CKEDGGLRJJSRMI-VIFPVBQESA-N 1 3 197.282 -0.595 10 30 ABEEHO C#CC[N+](C)(C)N 5723783 166034761 /nfs/dbraw/zinc/03/47/61/166034761.db2.gz WZJVMSURBSYPCT-UHFFFAOYSA-N 1 3 99.157 -0.430 10 30 ABEEHO C#CC[C@H](N)C(=O)NCC[NH+](C)C 83340845 166035121 /nfs/dbraw/zinc/03/51/21/166035121.db2.gz NZCVPPSZNURCTQ-QMMMGPOBSA-N 1 3 183.255 -0.985 10 30 ABEEHO C#C[C@H](N)/C=C/C[NH3+] 39340342 166040035 /nfs/dbraw/zinc/04/00/35/166040035.db2.gz HBYYMCLBCMCONR-YUDCMIJISA-N 1 3 110.160 -0.538 10 30 ABEEHO CNC(=N)C(=[NH2+])NC 1716292 166069179 /nfs/dbraw/zinc/06/91/79/166069179.db2.gz KDVTZAYRSGLGKX-UHFFFAOYSA-N 1 3 114.152 -0.830 10 30 ABEEHO CN/C(=[NH+]/C)SCCN 3632049 166069792 /nfs/dbraw/zinc/06/97/92/166069792.db2.gz KGJIPEISKJAWDY-UHFFFAOYSA-N 1 3 147.247 -0.117 10 30 ABEEHO CNC(=N)C(=[NH+]C)N(C)C 39079024 166070237 /nfs/dbraw/zinc/07/02/37/166070237.db2.gz PLCCHKFNMLXWJH-TWGQIWQCSA-N 1 3 142.206 -0.437 10 30 ABEEHO C=CCN(C)C[C@@H](O)CC[NH3+] 77261182 166172780 /nfs/dbraw/zinc/17/27/80/166172780.db2.gz ZINLLIGVPIWNRR-QMMMGPOBSA-N 1 3 158.245 -0.186 10 30 ABEEHO C=CCN(C)C[C@H](O)CC[NH3+] 77261180 166174458 /nfs/dbraw/zinc/17/44/58/166174458.db2.gz ZINLLIGVPIWNRR-MRVPVSSYSA-N 1 3 158.245 -0.186 10 30 ABEEHO C=CCN1CCC(O)(C[NH3+])CC1 71496528 166175541 /nfs/dbraw/zinc/17/55/41/166175541.db2.gz SDTRVTDQXORVAH-UHFFFAOYSA-N 1 3 170.256 -0.042 10 30 ABEEHO C=CC[C@@H](N)C[NH3+] 34762569 166200655 /nfs/dbraw/zinc/20/06/55/166200655.db2.gz CHASDAVUHLBZSL-RXMQYKEDSA-N 1 3 100.165 -0.152 10 30 ABEEHO C=CC[C@H](N)C(=O)NCCC[NH+](C)C 83343250 166203145 /nfs/dbraw/zinc/20/31/45/166203145.db2.gz WNVVBYWHGNOIJX-VIFPVBQESA-N 1 3 199.298 -0.042 10 30 ABEEHO C=CC[C@H](N)C[NH3+] 34762565 166203953 /nfs/dbraw/zinc/20/39/53/166203953.db2.gz CHASDAVUHLBZSL-YFKPBYRVSA-N 1 3 100.165 -0.152 10 30 ABEEHO NN=C(N)c1ccc(F)c(C(N)=[NH2+])c1 75851724 169139248 /nfs/dbraw/zinc/13/92/48/169139248.db2.gz HJAWTJOQKYHYRW-UHFFFAOYSA-N 1 3 195.201 -0.311 10 30 ABEEHO NCC#CCC[NH3+] 34865858 169173421 /nfs/dbraw/zinc/17/34/21/169173421.db2.gz SNQQYVXOFSHTPO-UHFFFAOYSA-N 1 3 98.149 -0.703 10 30 ABEEHO [NH3+]CC#CCN1C[C@H]2C[C@H]2C1 39080054 169173786 /nfs/dbraw/zinc/17/37/86/169173786.db2.gz GQFZNKXXBYVSTI-DTORHVGOSA-N 1 3 150.225 -0.100 10 30 ABEEHO NCC#CC[N@H+]1C[C@H]2C[C@H]2C1 39080054 169173787 /nfs/dbraw/zinc/17/37/87/169173787.db2.gz GQFZNKXXBYVSTI-DTORHVGOSA-N 1 3 150.225 -0.100 10 30 ABEEHO NCC#CC[N@@H+]1C[C@H]2C[C@H]2C1 39080054 169173789 /nfs/dbraw/zinc/17/37/89/169173789.db2.gz GQFZNKXXBYVSTI-DTORHVGOSA-N 1 3 150.225 -0.100 10 30 ABEEHO NCC#C/C=C\C#CC[NH3+] 38362833 169173945 /nfs/dbraw/zinc/17/39/45/169173945.db2.gz OMKBEDOIAHEJJY-UPHRSURJSA-N 1 3 134.182 -0.533 10 30 ABEEHO NC(N=O)NCCCC[NH3+] 26964507 169181114 /nfs/dbraw/zinc/18/11/14/169181114.db2.gz GLTGOCYGCSNCCU-UHFFFAOYSA-N 1 3 146.194 -0.981 10 30 ABEEHO N[C@H](C=O)CCCC[NH3+] 2047408 169182119 /nfs/dbraw/zinc/18/21/19/169182119.db2.gz YUZOKOFJOOANSW-LURJTMIESA-N 1 3 130.191 -0.358 10 30 ABEEHO NCCC[NH2+]CCCC=O 13509940 169184007 /nfs/dbraw/zinc/18/40/07/169184007.db2.gz JNZUMEMWAPJNLC-UHFFFAOYSA-N 1 3 144.218 -0.096 10 30 endogenous,in-man ABEEHO NCC(C[NH3+])CS 13979561 171028108 /nfs/dbraw/zinc/02/81/08/171028108.db2.gz NPKXAASNLWNYGR-UHFFFAOYSA-N 1 3 120.221 -0.550 10 30 ABEEHO C#CCN1CCC([NH2+]CCN)CC1 37712973 171153794 /nfs/dbraw/zinc/15/37/94/171153794.db2.gz XLVHWBXYGNZJBH-UHFFFAOYSA-N 1 3 181.283 -0.368 10 30 ABEEHO C#CCN1CCC(NCC[NH3+])CC1 37712973 171153795 /nfs/dbraw/zinc/15/37/95/171153795.db2.gz XLVHWBXYGNZJBH-UHFFFAOYSA-N 1 3 181.283 -0.368 10 30 ABEEHO C#C[C@@H](N)/C=C/C[NH3+] 39340343 171189108 /nfs/dbraw/zinc/18/91/08/171189108.db2.gz HBYYMCLBCMCONR-FCJGRKLLSA-N 1 3 110.160 -0.538 10 30 ABEEHO CNC(NC1CCN(C)CC1)=[NH+]N 164642626 344248596 /nfs/dbraw/zinc/24/85/96/344248596.db2.gz TXYDJRDXHPKVNO-UHFFFAOYSA-N 1 3 185.275 -0.881 10 30 ABEEHO C#CC[C@H]([NH3+])C[C@@H]1CN(C)CCN1C 228350092 344561164 /nfs/dbraw/zinc/56/11/64/344561164.db2.gz NGEXJGVMCXTWFP-WDEREUQCSA-N 1 3 195.310 -0.027 10 30 ABEEHO C[C@@H]1CN(C)CCCN1C(N)=[NH+]N 235323571 344743082 /nfs/dbraw/zinc/74/30/82/344743082.db2.gz QKJNYFLJPSALNX-SSDOTTSWSA-N 1 3 185.275 -0.799 10 30 ABEEHO C[C@H]1CN(C)CC[C@H]1NC(N)=[NH+]N 253258763 344932057 /nfs/dbraw/zinc/93/20/57/344932057.db2.gz HEDYSZNUTINASB-NKWVEPMBSA-N 1 3 185.275 -0.895 10 30 ABEEHO C[C@H]1[C@H](N(C)C)CCN1C(N)=[NH+]N 306833182 345645790 /nfs/dbraw/zinc/64/57/90/345645790.db2.gz PLDXTGSDVFSGMF-NKWVEPMBSA-N 1 3 185.275 -0.801 10 30 ABEEHO C[C@H]1[C@@H](N(C)C)CCN1C(N)=[NH+]N 306833181 345645802 /nfs/dbraw/zinc/64/58/02/345645802.db2.gz PLDXTGSDVFSGMF-BQBZGAKWSA-N 1 3 185.275 -0.801 10 30 ABEEHO C[C@@H]1[C@H](N(C)C)CCN1C(N)=[NH+]N 306833183 345645816 /nfs/dbraw/zinc/64/58/16/345645816.db2.gz PLDXTGSDVFSGMF-RNFRBKRXSA-N 1 3 185.275 -0.801 10 30 ABEEHO CCN1CCC(NC(NC)=[NH+]N)CC1 307015261 345753939 /nfs/dbraw/zinc/75/39/39/345753939.db2.gz NPGORAQIQBXSJF-UHFFFAOYSA-N 1 3 199.302 -0.491 10 30 ABEEHO C#CC[C@@H](C)NCC[NH3+] 307755405 346224444 /nfs/dbraw/zinc/22/44/44/346224444.db2.gz DGNRGAWMQWDGCY-SSDOTTSWSA-N 1 3 126.203 -0.054 10 30 ABEEHO CN(C)CC#CCN1CC[NH2+]CC1 39114301 343200923 /nfs/dbraw/zinc/20/09/23/343200923.db2.gz ZROREGNEXKZZGX-UHFFFAOYSA-N 1 3 181.283 -0.543 10 30 ABEEHO N#CC1(N2CC[NH2+]CC2)CCNCC1 40695121 343221377 /nfs/dbraw/zinc/22/13/77/343221377.db2.gz CVSMGBQCYQIDEF-UHFFFAOYSA-N 1 3 194.282 -0.463 10 30 ABEEHO CN(/C(N)=N/O)C1CC[NH+](C)CC1 52833214 343309125 /nfs/dbraw/zinc/30/91/25/343309125.db2.gz BMHVDRWAEJITBI-UHFFFAOYSA-N 1 3 186.259 -0.284 10 30 ABEEHO CN(C[C@H]1CC[N@H+](C)C1)/C(N)=N/O 70823952 343533744 /nfs/dbraw/zinc/53/37/44/343533744.db2.gz DRXIXUZQGPHYCI-ZETCQYMHSA-N 1 3 186.259 -0.426 10 30 ABEEHO CN(C[C@H]1CC[N@@H+](C)C1)/C(N)=N/O 70823952 343533746 /nfs/dbraw/zinc/53/37/46/343533746.db2.gz DRXIXUZQGPHYCI-ZETCQYMHSA-N 1 3 186.259 -0.426 10 30 ABEEHO CN(C[C@@H]1CC[N@H+](C)C1)/C(N)=N/O 70823956 343533932 /nfs/dbraw/zinc/53/39/32/343533932.db2.gz DRXIXUZQGPHYCI-SSDOTTSWSA-N 1 3 186.259 -0.426 10 30 ABEEHO CN(C[C@@H]1CC[N@@H+](C)C1)/C(N)=N/O 70823956 343533935 /nfs/dbraw/zinc/53/39/35/343533935.db2.gz DRXIXUZQGPHYCI-SSDOTTSWSA-N 1 3 186.259 -0.426 10 30 ABEEHO C#CC[C@H](N)C(=O)N1CCC[NH2+]CC1 128251923 343827828 /nfs/dbraw/zinc/82/78/28/343827828.db2.gz KOLUKUACZDLSJJ-VIFPVBQESA-N 1 3 195.266 -0.841 10 30 ABEEHO C#CC[C@@H](N)C(=O)N1CCC[NH2+]CC1 128252133 343827868 /nfs/dbraw/zinc/82/78/68/343827868.db2.gz KOLUKUACZDLSJJ-SECBINFHSA-N 1 3 195.266 -0.841 10 30 ABEEHO C#CC[C@@H]([NH3+])C[C@@H]1CN(C)CCN1C 149426344 344066041 /nfs/dbraw/zinc/06/60/41/344066041.db2.gz NGEXJGVMCXTWFP-GHMZBOCLSA-N 1 3 195.310 -0.027 10 30 ABEEHO C[C@@H]1C[C@@H](NC(N)=[NH+]N)CCN1C 158217076 344121887 /nfs/dbraw/zinc/12/18/87/344121887.db2.gz CVPTWLROLWJDFB-RQJHMYQMSA-N 1 3 185.275 -0.753 10 30 ABEEHO C[C@@H]1C[C@H](NC(N)=[NH+]N)CCN1C 158216789 344121959 /nfs/dbraw/zinc/12/19/59/344121959.db2.gz CVPTWLROLWJDFB-RNFRBKRXSA-N 1 3 185.275 -0.753 10 30 ABEEHO C[C@H]1C[C@@H](NC(N)=[NH+]N)CCN1C 158217224 344121994 /nfs/dbraw/zinc/12/19/94/344121994.db2.gz CVPTWLROLWJDFB-BQBZGAKWSA-N 1 3 185.275 -0.753 10 30 ABEEHO C[C@H]1C[C@H](NC(N)=[NH+]N)CCN1C 158216935 344122004 /nfs/dbraw/zinc/12/20/04/344122004.db2.gz CVPTWLROLWJDFB-NKWVEPMBSA-N 1 3 185.275 -0.753 10 30 ABEEHO C=CCOCC(CN)(CN)C[NH3+] 167441532 344305403 /nfs/dbraw/zinc/30/54/03/344305403.db2.gz FLWMKNFWRHITCO-UHFFFAOYSA-N 1 3 173.260 -0.949 10 30 ABEEHO N=C(NCC(F)(F)F)NC(N)=[NH2+] 215552894 344390156 /nfs/dbraw/zinc/39/01/56/344390156.db2.gz FYMNHNLJODTWDZ-UHFFFAOYSA-N 1 3 183.137 -0.863 10 30 ABEEHO CNC(=[NH2+])[C@@H]1CCN(C)C1 224842505 344473620 /nfs/dbraw/zinc/47/36/20/344473620.db2.gz DTEQVDJFFUWCMS-ZCFIWIBFSA-N 1 3 141.218 -0.075 10 30 ABEEHO CNC(=[NH2+])[C@H]1CCN(C)C1 224842564 344473676 /nfs/dbraw/zinc/47/36/76/344473676.db2.gz DTEQVDJFFUWCMS-LURJTMIESA-N 1 3 141.218 -0.075 10 30 ABEEHO C#CCN[C@]1(CN)CC[N@@H+]2CCC[C@H]21 228011924 344555086 /nfs/dbraw/zinc/55/50/86/344555086.db2.gz AMOZIJRPASCRRR-QWRGUYRKSA-N 1 3 193.294 -0.225 10 30 ABEEHO C#CCN[C@]1(CN)CC[N@H+]2CCC[C@H]21 228011924 344555089 /nfs/dbraw/zinc/55/50/89/344555089.db2.gz AMOZIJRPASCRRR-QWRGUYRKSA-N 1 3 193.294 -0.225 10 30 ABEEHO C#CCN[C@]1(C[NH3+])CCN2CCC[C@H]21 228011924 344555091 /nfs/dbraw/zinc/55/50/91/344555091.db2.gz AMOZIJRPASCRRR-QWRGUYRKSA-N 1 3 193.294 -0.225 10 30 ABEEHO C#CCN[C@@]1(CN)CC[N@@H+]2CCC[C@H]21 228011915 344555566 /nfs/dbraw/zinc/55/55/66/344555566.db2.gz AMOZIJRPASCRRR-WDEREUQCSA-N 1 3 193.294 -0.225 10 30 ABEEHO C#CCN[C@@]1(CN)CC[N@H+]2CCC[C@H]21 228011915 344555568 /nfs/dbraw/zinc/55/55/68/344555568.db2.gz AMOZIJRPASCRRR-WDEREUQCSA-N 1 3 193.294 -0.225 10 30 ABEEHO C#CCN[C@@]1(C[NH3+])CCN2CCC[C@H]21 228011915 344555569 /nfs/dbraw/zinc/55/55/69/344555569.db2.gz AMOZIJRPASCRRR-WDEREUQCSA-N 1 3 193.294 -0.225 10 30 ABEEHO C#CC[C@H]([NH3+])C[C@H]1CN(C)CCN1C 228097688 344557914 /nfs/dbraw/zinc/55/79/14/344557914.db2.gz NGEXJGVMCXTWFP-QWRGUYRKSA-N 1 3 195.310 -0.027 10 30 ABEEHO C#CC[C@@H]([NH3+])C[C@H]1CN(C)CCN1C 228350098 344561172 /nfs/dbraw/zinc/56/11/72/344561172.db2.gz NGEXJGVMCXTWFP-MNOVXSKESA-N 1 3 195.310 -0.027 10 30 ABEEHO C[C@@H]1CN(C)CC[C@@H]1NC(N)=[NH+]N 229630964 344608010 /nfs/dbraw/zinc/60/80/10/344608010.db2.gz HEDYSZNUTINASB-RQJHMYQMSA-N 1 3 185.275 -0.895 10 30 ABEEHO C[C@H]1CN(C)CC[C@@H]1NC(N)=[NH+]N 229630980 344608301 /nfs/dbraw/zinc/60/83/01/344608301.db2.gz HEDYSZNUTINASB-BQBZGAKWSA-N 1 3 185.275 -0.895 10 30 ABEEHO C[C@H]1CN(C)CCCN1C(N)=[NH+]N 235607359 344759120 /nfs/dbraw/zinc/75/91/20/344759120.db2.gz QKJNYFLJPSALNX-ZETCQYMHSA-N 1 3 185.275 -0.799 10 30 ABEEHO CC(C#N)[S@](=O)[C@H](C)C[NH3+] 251120150 344847554 /nfs/dbraw/zinc/84/75/54/344847554.db2.gz QTKHLVFCPZNXIM-OXOINMOOSA-N 1 3 160.242 -0.006 10 30 ABEEHO CC(C#N)[S@@](=O)[C@H](C)C[NH3+] 251120146 344847674 /nfs/dbraw/zinc/84/76/74/344847674.db2.gz QTKHLVFCPZNXIM-DGAHNEANSA-N 1 3 160.242 -0.006 10 30 ABEEHO NC(=[NH2+])N=NC1CN2CCC1CC2 252453545 344898140 /nfs/dbraw/zinc/89/81/40/344898140.db2.gz NJVMEJLCJVUVGL-UHFFFAOYSA-N 1 3 181.243 -0.449 10 30 ABEEHO C[C@@H]1CN(C)CC[C@H]1NC(N)=[NH+]N 253258764 344932232 /nfs/dbraw/zinc/93/22/32/344932232.db2.gz HEDYSZNUTINASB-RNFRBKRXSA-N 1 3 185.275 -0.895 10 30 ABEEHO N#Cc1cc(NC(CN)C[NH3+])ccn1 306557777 345433441 /nfs/dbraw/zinc/43/34/41/345433441.db2.gz JHUVNTCIHLHMBZ-UHFFFAOYSA-N 1 3 191.238 -0.349 10 30 ABEEHO N#Cc1cccnc1NC(CN)C[NH3+] 306562135 345438063 /nfs/dbraw/zinc/43/80/63/345438063.db2.gz NUOWXPWZBMQCTM-UHFFFAOYSA-N 1 3 191.238 -0.349 10 30 ABEEHO N#Cc1cncnc1NC(CN)C[NH3+] 306569277 345446154 /nfs/dbraw/zinc/44/61/54/345446154.db2.gz WFTFFOUWQLSWRD-UHFFFAOYSA-N 1 3 192.226 -0.954 10 30 ABEEHO C#C[C@H](C)N1CCC(O)(C[NH3+])CC1 306654963 345520880 /nfs/dbraw/zinc/52/08/80/345520880.db2.gz KGOQIMUNBSSTOQ-VIFPVBQESA-N 1 3 182.267 -0.206 10 30 ABEEHO C#C[C@@H](C)N1CCC(O)(C[NH3+])CC1 306654962 345521117 /nfs/dbraw/zinc/52/11/17/345521117.db2.gz KGOQIMUNBSSTOQ-SECBINFHSA-N 1 3 182.267 -0.206 10 30 ABEEHO CC#CCN1CCC(O)(C[NH3+])CC1 306798388 345622106 /nfs/dbraw/zinc/62/21/06/345622106.db2.gz CFDYQDFQXVAMDK-UHFFFAOYSA-N 1 3 182.267 -0.205 10 30 ABEEHO C[NH+]1CC2(CCN(/C(N)=N/O)C2)C1 306832641 345645150 /nfs/dbraw/zinc/64/51/50/345645150.db2.gz MPDIAVOZJIEBFI-UHFFFAOYSA-N 1 3 184.243 -0.672 10 30 ABEEHO C[C@@H]1[C@@H](N(C)C)CCN1C(N)=[NH+]N 306833184 345645753 /nfs/dbraw/zinc/64/57/53/345645753.db2.gz PLDXTGSDVFSGMF-RQJHMYQMSA-N 1 3 185.275 -0.801 10 30 ABEEHO N#C[C@]1(N2CC[NH2+]CC2)CCNC1 306896706 345689860 /nfs/dbraw/zinc/68/98/60/345689860.db2.gz QMEJVDMCEFDYQL-SECBINFHSA-N 1 3 180.255 -0.853 10 30 ABEEHO N#C[C@@]1(N2CC[NH2+]CC2)CCNC1 306896707 345689912 /nfs/dbraw/zinc/68/99/12/345689912.db2.gz QMEJVDMCEFDYQL-VIFPVBQESA-N 1 3 180.255 -0.853 10 30 ABEEHO CC(=[NH2+])NC[C@@]1(O)CCN(C)C1 307068460 345791075 /nfs/dbraw/zinc/79/10/75/345791075.db2.gz WFHVQJUEZUHCGH-QMMMGPOBSA-N 1 3 171.244 -0.570 10 30 ABEEHO CC(=[NH2+])NC[C@]1(O)CCN(C)C1 307068458 345791170 /nfs/dbraw/zinc/79/11/70/345791170.db2.gz WFHVQJUEZUHCGH-MRVPVSSYSA-N 1 3 171.244 -0.570 10 30 ABEEHO CN1CC=C(CNC(N)=[NH+]N)CC1 307220360 345900226 /nfs/dbraw/zinc/90/02/26/345900226.db2.gz HSPRJDKBZQEGAO-UHFFFAOYSA-N 1 3 183.259 -0.974 10 30 ABEEHO C=C[C@H](N)[C@H]1C[N@H+]2CCCN1CC2 307244815 345918634 /nfs/dbraw/zinc/91/86/34/345918634.db2.gz VHPFHHIUCTWDMA-VHSXEESVSA-N 1 3 181.283 -0.110 10 30 ABEEHO C=C[C@H](N)[C@H]1C[N@@H+]2CCCN1CC2 307244815 345918637 /nfs/dbraw/zinc/91/86/37/345918637.db2.gz VHPFHHIUCTWDMA-VHSXEESVSA-N 1 3 181.283 -0.110 10 30 ABEEHO C=C[C@@H](N)[C@@H]1C[N@H+]2CCCN1CC2 307244816 345918766 /nfs/dbraw/zinc/91/87/66/345918766.db2.gz VHPFHHIUCTWDMA-ZJUUUORDSA-N 1 3 181.283 -0.110 10 30 ABEEHO C=C[C@@H](N)[C@@H]1C[N@@H+]2CCCN1CC2 307244816 345918768 /nfs/dbraw/zinc/91/87/68/345918768.db2.gz VHPFHHIUCTWDMA-ZJUUUORDSA-N 1 3 181.283 -0.110 10 30 ABEEHO C=C[C@@H](N)[C@H]1C[N@H+]2CCCN1CC2 307244813 345918795 /nfs/dbraw/zinc/91/87/95/345918795.db2.gz VHPFHHIUCTWDMA-NXEZZACHSA-N 1 3 181.283 -0.110 10 30 ABEEHO C=C[C@@H](N)[C@H]1C[N@@H+]2CCCN1CC2 307244813 345918797 /nfs/dbraw/zinc/91/87/97/345918797.db2.gz VHPFHHIUCTWDMA-NXEZZACHSA-N 1 3 181.283 -0.110 10 30 ABEEHO C=C[C@H](N)[C@@H]1C[N@H+]2CCCN1CC2 307244814 345918926 /nfs/dbraw/zinc/91/89/26/345918926.db2.gz VHPFHHIUCTWDMA-UWVGGRQHSA-N 1 3 181.283 -0.110 10 30 ABEEHO C=C[C@H](N)[C@@H]1C[N@@H+]2CCCN1CC2 307244814 345918927 /nfs/dbraw/zinc/91/89/27/345918927.db2.gz VHPFHHIUCTWDMA-UWVGGRQHSA-N 1 3 181.283 -0.110 10 30 ABEEHO CNC(NC1CCN(C)CC1)=[NH+]C 307312361 345963586 /nfs/dbraw/zinc/96/35/86/345963586.db2.gz RTDBZYKIRJKUNW-UHFFFAOYSA-N 1 3 184.287 -0.125 10 30 ABEEHO NN=C(N)CC[NH+]1CCCC1 307395254 346014551 /nfs/dbraw/zinc/01/45/51/346014551.db2.gz GUULZTGVIJNZIC-UHFFFAOYSA-N 1 3 156.233 -0.297 10 30 ABEEHO CCN1CCCN(C(N)=[NH+]N)CC1 307585997 346129786 /nfs/dbraw/zinc/12/97/86/346129786.db2.gz OEDWDPXOQMYRBP-UHFFFAOYSA-N 1 3 185.275 -0.798 10 30 ABEEHO C#CC[C@H](C)NCC[NH3+] 307755406 346224221 /nfs/dbraw/zinc/22/42/21/346224221.db2.gz DGNRGAWMQWDGCY-ZETCQYMHSA-N 1 3 126.203 -0.054 10 30 ABEEHO CCN1CC(N=NC(N)=[NH2+])[C@H](C)C1 308392549 346296524 /nfs/dbraw/zinc/29/65/24/346296524.db2.gz BTMCOHRJTVJMFM-ZCFIWIBFSA-N 1 3 183.259 -0.203 10 30 ABEEHO CCN1CC(N=NC(N)=[NH2+])[C@@H](C)C1 308392545 346296600 /nfs/dbraw/zinc/29/66/00/346296600.db2.gz BTMCOHRJTVJMFM-LURJTMIESA-N 1 3 183.259 -0.203 10 30 ABEEHO NCC#Cc1cc(C[NH3+])ccn1 585144938 346759414 /nfs/dbraw/zinc/75/94/14/346759414.db2.gz OCEBAPIAZJXIQN-UHFFFAOYSA-N 1 3 161.208 -0.150 10 30 ABEEHO CN1CC(N=NC(N)=[NH2+])CC1(C)C 575528140 352546355 /nfs/dbraw/zinc/54/63/55/352546355.db2.gz GUQZJFWIHIFSHF-UHFFFAOYSA-N 1 3 183.259 -0.060 10 30 ABEEHO NCC#Cc1cncc(C[NH3+])c1 585145229 352911515 /nfs/dbraw/zinc/91/15/15/352911515.db2.gz IQOUESODGKBXCD-UHFFFAOYSA-N 1 3 161.208 -0.150 10 30 ABEEHO C#CCN1CCC(O)(C[NH3+])CC1 238614181 375430251 /nfs/dbraw/zinc/43/02/51/375430251.db2.gz ONRRNELBMRTMGI-UHFFFAOYSA-N 1 3 168.240 -0.595 10 30 ABEEHO C=CC[C@H](N)C(=O)N(C)CCC[NH2+]C 129038511 573205752 /nfs/dbraw/zinc/20/57/52/573205752.db2.gz VMBFKAZCJLBFFD-VIFPVBQESA-N 1 3 199.298 -0.042 10 30 ABEEHO CO/N=C1/CC[C@@H](N)[C@H]([NH3+])C1 238336588 573298562 /nfs/dbraw/zinc/29/85/62/573298562.db2.gz JSSVHTLDUMZBDY-FZWIBABESA-N 1 3 157.217 -0.173 10 30 ABEEHO CO/N=C1/CC[C@@H](N)[C@@H]([NH3+])C1 238336572 573299397 /nfs/dbraw/zinc/29/93/97/573299397.db2.gz JSSVHTLDUMZBDY-CRMDSDBZSA-N 1 3 157.217 -0.173 10 30 ABEEHO CN(C)C1CCN(C(N)=[NH+]N)CC1 82955212 573324882 /nfs/dbraw/zinc/32/48/82/573324882.db2.gz REMVNPDSZLZYJT-UHFFFAOYSA-N 1 3 185.275 -0.799 10 30 ABEEHO CCN1CCC(N(C)C(N)=[NH+]N)CC1 82955339 573325622 /nfs/dbraw/zinc/32/56/22/573325622.db2.gz OVOQLOSATAGOKP-UHFFFAOYSA-N 1 3 199.302 -0.409 10 30 ABEEHO CN1CCC[C@H](CNC(N)=[NH+]N)C1 82955659 573326613 /nfs/dbraw/zinc/32/66/13/573326613.db2.gz VPOHCLISZYIPRD-SSDOTTSWSA-N 1 3 185.275 -0.894 10 30 ABEEHO N[NH+]=C(N)N[C@@H]1CCN2CCC[C@H]12 82955689 573326758 /nfs/dbraw/zinc/32/67/58/573326758.db2.gz DNNKHUHSBAORFO-RNFRBKRXSA-N 1 3 183.259 -0.999 10 30 ABEEHO N[NH+]=C(N)N[C@H]1CCN2CCC[C@H]12 82955691 573329043 /nfs/dbraw/zinc/32/90/43/573329043.db2.gz DNNKHUHSBAORFO-NKWVEPMBSA-N 1 3 183.259 -0.999 10 30 ABEEHO CN1CCC[C@@H](CNC(N)=[NH+]N)C1 82955660 573329345 /nfs/dbraw/zinc/32/93/45/573329345.db2.gz VPOHCLISZYIPRD-ZETCQYMHSA-N 1 3 185.275 -0.894 10 30 ABEEHO N[NH+]=C(N)N[C@H]1CCN2CCCC[C@@H]12 82955738 573329383 /nfs/dbraw/zinc/32/93/83/573329383.db2.gz NFLCZTBOUPQMIL-YUMQZZPRSA-N 1 3 197.286 -0.609 10 30 ABEEHO C[C@H](CN1CCCC1)NC(N)=[NH+]N 82955730 573329608 /nfs/dbraw/zinc/32/96/08/573329608.db2.gz LLBLOLNCCSZTAK-SSDOTTSWSA-N 1 3 185.275 -0.751 10 30 ABEEHO C[C@@H](CN1CCCC1)NC(N)=[NH+]N 82955729 573329635 /nfs/dbraw/zinc/32/96/35/573329635.db2.gz LLBLOLNCCSZTAK-ZETCQYMHSA-N 1 3 185.275 -0.751 10 30 ABEEHO CN1CC[C@H](CN(C)C(N)=[NH+]N)C1 82955894 573329780 /nfs/dbraw/zinc/32/97/80/573329780.db2.gz DJGIONPYXCWLTH-ZETCQYMHSA-N 1 3 185.275 -0.942 10 30 ABEEHO C#CC[NH2+][C@H](C)CN 78132722 573357654 /nfs/dbraw/zinc/35/76/54/573357654.db2.gz VRLJWRYUBNILKO-ZCFIWIBFSA-N 1 3 112.176 -0.444 10 30 ABEEHO N#CC[C@H]1C[NH2+]CC[C@H]1N 258649785 573430869 /nfs/dbraw/zinc/43/08/69/573430869.db2.gz ZKFRTSFIHNPAFD-NKWVEPMBSA-N 1 3 139.202 -0.163 10 30 ABEEHO CC[N@@H+]1CCCN(CC#CCN)CC1 717428125 573457605 /nfs/dbraw/zinc/45/76/05/573457605.db2.gz ZZFHJHYMJUXCTH-UHFFFAOYSA-N 1 3 195.310 -0.024 10 30 ABEEHO CC[N@H+]1CCCN(CC#CCN)CC1 717428125 573457614 /nfs/dbraw/zinc/45/76/14/573457614.db2.gz ZZFHJHYMJUXCTH-UHFFFAOYSA-N 1 3 195.310 -0.024 10 30 ABEEHO CC[C@@H]1CN(CC#CC[NH3+])CCN1C 717448914 573475504 /nfs/dbraw/zinc/47/55/04/573475504.db2.gz NOUICWPTCCMUKT-LLVKDONJSA-N 1 3 195.310 -0.026 10 30 ABEEHO CN(CC#CCN)C[C@@H]1CCC[N@@H+]1C 717457123 573499789 /nfs/dbraw/zinc/49/97/89/573499789.db2.gz NUEAIVRIMCLDOQ-NSHDSACASA-N 1 3 195.310 -0.026 10 30 ABEEHO CN(CC#CCN)C[C@@H]1CCC[N@H+]1C 717457123 573499795 /nfs/dbraw/zinc/49/97/95/573499795.db2.gz NUEAIVRIMCLDOQ-NSHDSACASA-N 1 3 195.310 -0.026 10 30 ABEEHO CO[C@@H]1CCN(CC#CC[NH3+])C1 717456859 573500096 /nfs/dbraw/zinc/50/00/96/573500096.db2.gz LYIKRJACVVHKTJ-SECBINFHSA-N 1 3 168.240 -0.331 10 30 ABEEHO CN(CC#CCN)C[C@H]1CCC[N@@H+]1C 717457120 573500157 /nfs/dbraw/zinc/50/01/57/573500157.db2.gz NUEAIVRIMCLDOQ-LLVKDONJSA-N 1 3 195.310 -0.026 10 30 ABEEHO CN(CC#CCN)C[C@H]1CCC[N@H+]1C 717457120 573500163 /nfs/dbraw/zinc/50/01/63/573500163.db2.gz NUEAIVRIMCLDOQ-LLVKDONJSA-N 1 3 195.310 -0.026 10 30 ABEEHO C[NH+](C)C1CC(NC(=O)C#CCN)C1 717457047 573501329 /nfs/dbraw/zinc/50/13/29/573501329.db2.gz NADDPVRSFOYTMZ-UHFFFAOYSA-N 1 3 195.266 -0.843 10 30 ABEEHO C[NH2+]CC1C=NOC1=O 107323792 573509000 /nfs/dbraw/zinc/50/90/00/573509000.db2.gz ORMAMWGSDFRCIU-BYPYZUCNSA-N 1 3 128.131 -0.635 10 30 ABEEHO C#CC[C@@H](N)C(=O)N[C@H](C)C[NH+](C)C 130312105 573537177 /nfs/dbraw/zinc/53/71/77/573537177.db2.gz IRTHUUXMPLULGM-RKDXNWHRSA-N 1 3 197.282 -0.597 10 30 ABEEHO C=C[C@@H]([NH3+])[C@@H](C)N 145267644 573577589 /nfs/dbraw/zinc/57/75/89/573577589.db2.gz LBOVESRAUDMKSH-RFZPGFLSSA-N 1 3 100.165 -0.153 10 30 ABEEHO N[NH+]=C(N)NCCN1CCCCCC1 78720733 573590432 /nfs/dbraw/zinc/59/04/32/573590432.db2.gz RPMMUAPNUNXEBU-UHFFFAOYSA-N 1 3 199.302 -0.360 10 30 ABEEHO C=CC[C@@H](N)C(=O)NCCC[NH+](C)C 126707399 573639096 /nfs/dbraw/zinc/63/90/96/573639096.db2.gz WNVVBYWHGNOIJX-SECBINFHSA-N 1 3 199.298 -0.042 10 30 ABEEHO C[C@@H]1CN2CCC[C@@H]2CN1C(N)=[NH+]N 86932819 573696882 /nfs/dbraw/zinc/69/68/82/573696882.db2.gz GOFSUPCVONXHPX-HTQZYQBOSA-N 1 3 197.286 -0.657 10 30 ABEEHO CC(=N)NOC(=O)C12CC[NH+](CC1)C2 238481329 573697278 /nfs/dbraw/zinc/69/72/78/573697278.db2.gz IFMOELQWZIXSDZ-UHFFFAOYSA-N 1 3 197.238 -0.083 10 30 ABEEHO CN1CCC(N=NC(N)=[NH2+])CC1 84147258 573782467 /nfs/dbraw/zinc/78/24/67/573782467.db2.gz GXGIYNUDQFYPAF-UHFFFAOYSA-N 1 3 169.232 -0.659 10 30 ABEEHO [NH3+][C@H]1CNCC[C@H]1CC=O 259194011 573804220 /nfs/dbraw/zinc/80/42/20/573804220.db2.gz IWSWCLXMBAHMHA-BQBZGAKWSA-N 1 3 142.202 -0.488 10 30 ABEEHO CNCC#C[C@@H]1CCC[NH2+]1 258195372 573984055 /nfs/dbraw/zinc/98/40/55/573984055.db2.gz MYRBDFSPTCXRFA-MRVPVSSYSA-N 1 3 138.214 -0.039 10 30 ABEEHO N#Cc1ccc(NC(CN)C[NH3+])nn1 306960087 574033829 /nfs/dbraw/zinc/03/38/29/574033829.db2.gz BBQNINBBNJTNCM-UHFFFAOYSA-N 1 3 192.226 -0.954 10 30 ABEEHO COC(=O)C#CC(C)C[NH3+] 685954897 537848134 /nfs/dbraw/zinc/84/81/34/537848134.db2.gz YXZLBKYWCLFXTO-ZCFIWIBFSA-N 1 3 141.170 -0.242 10 30 ABEEHO COC(=O)C#CC(C)C[NH3+] 685954896 537848624 /nfs/dbraw/zinc/84/86/24/537848624.db2.gz YXZLBKYWCLFXTO-LURJTMIESA-N 1 3 141.170 -0.242 10 30 ABEEHO NCC#Cc1ccc(C[NH3+])cn1 585145114 538441903 /nfs/dbraw/zinc/44/19/03/538441903.db2.gz YFTOZLMWJQYXAC-UHFFFAOYSA-N 1 3 161.208 -0.150 10 30 ABEEHO N#CCCNCCC[NH2+]CCCN 238567787 572828713 /nfs/dbraw/zinc/82/87/13/572828713.db2.gz AUXBIIHZZFNQHG-UHFFFAOYSA-N 1 3 184.287 -0.182 10 30 ABEEHO CCN1CCC[C@H]1CN(C)C(N)=[NH+]N 86189344 572879693 /nfs/dbraw/zinc/87/96/93/572879693.db2.gz TVJIHBQETJYWPB-QMMMGPOBSA-N 1 3 199.302 -0.409 10 30 ABEEHO C#CC[C@H](N)C(=O)NCCCC[NH3+] 128533903 573061397 /nfs/dbraw/zinc/06/13/97/573061397.db2.gz XFRSCAZNELTUJY-QMMMGPOBSA-N 1 3 183.255 -0.808 10 30 ABEEHO CC(C#N)[S@](=O)[C@@H](C)C[NH3+] 88068051 573061422 /nfs/dbraw/zinc/06/14/22/573061422.db2.gz QTKHLVFCPZNXIM-VGIXGZPDSA-N 1 3 160.242 -0.006 10 30 ABEEHO C#CC[C@H](N)C(=O)NCC[N@@H+](C)CC 128695257 573112562 /nfs/dbraw/zinc/11/25/62/573112562.db2.gz QTPYKAKJMPDFRV-VIFPVBQESA-N 1 3 197.282 -0.595 10 30 ABEEHO C#CC[C@H](N)C(=O)NCC[N@H+](C)CC 128695257 573112567 /nfs/dbraw/zinc/11/25/67/573112567.db2.gz QTPYKAKJMPDFRV-VIFPVBQESA-N 1 3 197.282 -0.595 10 30 ABEEHO C[C@@H]1C[C@@H](NC(N)=[NH2+])CCN1C 211601707 573235131 /nfs/dbraw/zinc/23/51/31/573235131.db2.gz SHIFNUFGPBIERA-RQJHMYQMSA-N 1 3 170.260 -0.258 10 30 ABEEHO CN(C[C@@H]1CCCN1C)C(N)=[NH+]N 86189322 573286063 /nfs/dbraw/zinc/28/60/63/573286063.db2.gz VFCXHJGTEKIRLW-ZETCQYMHSA-N 1 3 185.275 -0.799 10 30 ABEEHO CO/N=C1/CC[C@H](N)[C@H]([NH3+])C1 238336634 573297814 /nfs/dbraw/zinc/29/78/14/573297814.db2.gz JSSVHTLDUMZBDY-VEAJPMQASA-N 1 3 157.217 -0.173 10 30 ABEEHO CN1CCC(N(C)C(N)=[NH+]N)CC1 82955132 573324113 /nfs/dbraw/zinc/32/41/13/573324113.db2.gz WENPZKKKBBXBDZ-UHFFFAOYSA-N 1 3 185.275 -0.799 10 30 ABEEHO C[C@@H]([NH2+]CC#CCN)[C@@H]1CCOC1 717426972 573456888 /nfs/dbraw/zinc/45/68/88/573456888.db2.gz OEZVINNZSJMMOY-NXEZZACHSA-N 1 3 182.267 -0.037 10 30 ABEEHO [NH3+][C@H]1CCNC[C@H]1C=O 71244722 572000680 /nfs/dbraw/zinc/00/06/80/572000680.db2.gz UVCAHEVOSKMBPJ-WDSKDSINSA-N 1 3 128.175 -0.878 10 30 ABEEHO N[C@H]1CC[NH2+]C[C@H]1C=O 71244722 572000682 /nfs/dbraw/zinc/00/06/82/572000682.db2.gz UVCAHEVOSKMBPJ-WDSKDSINSA-N 1 3 128.175 -0.878 10 30 ABEEHO CN1CCC[C@@H](C[NH2+]CC#CCO)C1 717460309 573513243 /nfs/dbraw/zinc/51/32/43/573513243.db2.gz QYJPDHRJGJGRIY-NSHDSACASA-N 1 3 196.294 -0.087 10 30 ABEEHO CN(C)CCN(C)CC#CC[NH3+] 717471433 573536140 /nfs/dbraw/zinc/53/61/40/573536140.db2.gz CVWNFBQIPABKRP-UHFFFAOYSA-N 1 3 169.272 -0.558 10 30 ABEEHO C#CCN(CC)CCOCC[NH3+] 130373113 573561707 /nfs/dbraw/zinc/56/17/07/573561707.db2.gz BDDBMTVEAIZCOH-UHFFFAOYSA-N 1 3 170.256 -0.083 10 30 ABEEHO C=C[C@H]([NH3+])[C@@H](C)N 145267239 573576684 /nfs/dbraw/zinc/57/66/84/573576684.db2.gz LBOVESRAUDMKSH-UHNVWZDZSA-N 1 3 100.165 -0.153 10 30 ABEEHO CC(C)O/N=C(\CN)C[NH3+] 104595032 573050855 /nfs/dbraw/zinc/05/08/55/573050855.db2.gz MOWICZZQRFDECN-UHFFFAOYSA-N 1 3 145.206 -0.315 10 30 ABEEHO CC(C)O/N=C(/CN)C[NH3+] 104595032 573050863 /nfs/dbraw/zinc/05/08/63/573050863.db2.gz MOWICZZQRFDECN-UHFFFAOYSA-N 1 3 145.206 -0.315 10 30 ABEEHO CC(C#N)[S@@](=O)CCC[NH3+] 88066840 573063313 /nfs/dbraw/zinc/06/33/13/573063313.db2.gz GWPWRVAOKNVPSZ-QUBYGPBYSA-N 1 3 160.242 -0.004 10 30 ABEEHO CC1C(=O)ON=C1[C@H](CO)CC[NH3+] 215051832 573063330 /nfs/dbraw/zinc/06/33/30/573063330.db2.gz NHRYJLDHUSWAFL-WDSKDSINSA-N 1 3 186.211 -0.507 10 30 ABEEHO CCO/N=C1/CCNC[C@H]1C[NH3+] 238272907 573091066 /nfs/dbraw/zinc/09/10/66/573091066.db2.gz XFEQJSBKOZEUGG-SSWSSYNGSA-N 1 3 171.244 -0.053 10 30 ABEEHO CCO/N=C1/CC[NH2+]C[C@H]1CN 238272907 573091071 /nfs/dbraw/zinc/09/10/71/573091071.db2.gz XFEQJSBKOZEUGG-SSWSSYNGSA-N 1 3 171.244 -0.053 10 30 ABEEHO C#CC[C@@H](N)C(=O)N(C)CC[NH+](C)C 128782873 573135226 /nfs/dbraw/zinc/13/52/26/573135226.db2.gz UOFJVYUBCLQPGG-SECBINFHSA-N 1 3 197.282 -0.643 10 30 ABEEHO C=CC[C@H](N)C(=O)N(C)CC[NH2+]C 128827732 573140183 /nfs/dbraw/zinc/14/01/83/573140183.db2.gz CCMLEWZFQAFSLZ-QMMMGPOBSA-N 1 3 185.271 -0.432 10 30 ABEEHO N#CC[C@@H]1C[NH2+]CC[C@@H]1N 258649799 573430341 /nfs/dbraw/zinc/43/03/41/573430341.db2.gz ZKFRTSFIHNPAFD-RQJHMYQMSA-N 1 3 139.202 -0.163 10 30 ABEEHO C[C@@H]([NH2+]CC#CCN)[C@H]1CCOC1 717426976 573458673 /nfs/dbraw/zinc/45/86/73/573458673.db2.gz OEZVINNZSJMMOY-ZJUUUORDSA-N 1 3 182.267 -0.037 10 30 ABEEHO [NH3+]CC#CCNC[C@@H]1CCCO1 717457146 573495466 /nfs/dbraw/zinc/49/54/66/573495466.db2.gz OTJTYBRMIRHKKG-VIFPVBQESA-N 1 3 168.240 -0.283 10 30 ABEEHO CO[C@H]1CCN(CC#CC[NH3+])C1 717456860 573495521 /nfs/dbraw/zinc/49/55/21/573495521.db2.gz LYIKRJACVVHKTJ-VIFPVBQESA-N 1 3 168.240 -0.331 10 30 ABEEHO COC1CC(NCC#CC[NH3+])C1 717457069 573495657 /nfs/dbraw/zinc/49/56/57/573495657.db2.gz NFFHBEFFUAWVPR-UHFFFAOYSA-N 1 3 168.240 -0.285 10 30 ABEEHO C=CCNCC1(C[NH3+])COC1 258707296 573503481 /nfs/dbraw/zinc/50/34/81/573503481.db2.gz RZMZHEXNLVVEAL-UHFFFAOYSA-N 1 3 156.229 -0.263 10 30 ABEEHO C=CC[NH2+]CC1(CN)COC1 258707296 573503487 /nfs/dbraw/zinc/50/34/87/573503487.db2.gz RZMZHEXNLVVEAL-UHFFFAOYSA-N 1 3 156.229 -0.263 10 30 ABEEHO C=CC[C@@H](N)C(=O)N[C@H](C)C[NH+](C)C 130285317 573505277 /nfs/dbraw/zinc/50/52/77/573505277.db2.gz KYPZKCXHEPXFLK-RKDXNWHRSA-N 1 3 199.298 -0.044 10 30 ABEEHO C[NH2+]CC1C=NOC1=O 107323791 573508133 /nfs/dbraw/zinc/50/81/33/573508133.db2.gz ORMAMWGSDFRCIU-SCSAIBSYSA-N 1 3 128.131 -0.635 10 30 ABEEHO C#CC[C@@H](N)C(=O)NCC[NH+](C)C 126701765 573637729 /nfs/dbraw/zinc/63/77/29/573637729.db2.gz NZCVPPSZNURCTQ-MRVPVSSYSA-N 1 3 183.255 -0.985 10 30 ABEEHO CN(C)CCSC(=N)NC(N)=[NH2+] 215778316 573745272 /nfs/dbraw/zinc/74/52/72/573745272.db2.gz IGKMIGOWSIDOMF-UHFFFAOYSA-N 1 3 189.288 -0.511 10 30 ABEEHO [NH3+][C@H]1CNCC[C@@H]1CC=O 259194024 573801237 /nfs/dbraw/zinc/80/12/37/573801237.db2.gz IWSWCLXMBAHMHA-RQJHMYQMSA-N 1 3 142.202 -0.488 10 30 ABEEHO [NH3+][C@@H]1CNCC[C@H]1CC=O 259194016 573802255 /nfs/dbraw/zinc/80/22/55/573802255.db2.gz IWSWCLXMBAHMHA-NKWVEPMBSA-N 1 3 142.202 -0.488 10 30 ABEEHO [NH3+][C@@H]1CNCC[C@@H]1CC=O 259194020 573803721 /nfs/dbraw/zinc/80/37/21/573803721.db2.gz IWSWCLXMBAHMHA-RNFRBKRXSA-N 1 3 142.202 -0.488 10 30 ABEEHO NCC#CC1CC[NH2+]CC1 258175197 573896330 /nfs/dbraw/zinc/89/63/30/573896330.db2.gz LTKHKJJUIQIMSH-UHFFFAOYSA-N 1 3 138.214 -0.052 10 30 ABEEHO CNCC#C[C@H]1CCC[NH2+]1 258195373 573983937 /nfs/dbraw/zinc/98/39/37/573983937.db2.gz MYRBDFSPTCXRFA-QMMMGPOBSA-N 1 3 138.214 -0.039 10 30 ABEEHO C=CC[C@H](N)C(=O)N1CCC[NH2+]CC1 128252384 574043911 /nfs/dbraw/zinc/04/39/11/574043911.db2.gz KEZCDDWFDMXNRI-VIFPVBQESA-N 1 3 197.282 -0.288 10 30 ABEEHO C=C[C@H](O)C[N@H+]1C[C@@H]2C[C@]2(N)C1 1246048298 765153103 /nfs/dbraw/zinc/15/31/03/765153103.db2.gz WNUCSKXXGNVBQX-CIUDSAMLSA-N 1 3 168.240 -0.434 10 30 ABEEHO C=C[C@H](O)C[N@@H+]1C[C@@H]2C[C@]2(N)C1 1246048298 765153115 /nfs/dbraw/zinc/15/31/15/765153115.db2.gz WNUCSKXXGNVBQX-CIUDSAMLSA-N 1 3 168.240 -0.434 10 30 ABEEHO C=C[C@H](O)C[N@@H+]1C[C@H]2C[C@@]2(N)C1 1246048299 765157750 /nfs/dbraw/zinc/15/77/50/765157750.db2.gz WNUCSKXXGNVBQX-HRDYMLBCSA-N 1 3 168.240 -0.434 10 30 ABEEHO C=C[C@H](O)C[N@H+]1C[C@H]2C[C@@]2(N)C1 1246048299 765157734 /nfs/dbraw/zinc/15/77/34/765157734.db2.gz WNUCSKXXGNVBQX-HRDYMLBCSA-N 1 3 168.240 -0.434 10 30 ABEEHO NC(=[NH2+])NCCC[C@H](N)CF 5113908 560200546 /nfs/dbraw/zinc/20/05/46/560200546.db2.gz SUJCPTTWZVYXRT-YFKPBYRVSA-N 1 3 162.212 -0.663 10 30 in-vitro ABEEHO NC(=[NH2+])NCCC[C@@H](N)CF 5113943 560200596 /nfs/dbraw/zinc/20/05/96/560200596.db2.gz SUJCPTTWZVYXRT-RXMQYKEDSA-N 1 3 162.212 -0.663 10 30 in-vitro ABEEHO C#CCN1CCN(CCCC[NH3+])CC1 394950207 1169651077 /nfs/dbraw/zinc/65/10/77/1169651077.db2.gz KVERKFNKQNOFTE-UHFFFAOYSA-N 1 3 195.310 -0.024 10 30 ABEEHO C=C[C@H](O)C[N@@H+]1CCCNCC1 642826115 1169696574 /nfs/dbraw/zinc/69/65/74/1169696574.db2.gz CQNQVPIVAQGAMF-VIFPVBQESA-N 1 3 170.256 -0.171 10 30 ABEEHO C=C[C@H](O)C[N@H+]1CCCNCC1 642826115 1169696583 /nfs/dbraw/zinc/69/65/83/1169696583.db2.gz CQNQVPIVAQGAMF-VIFPVBQESA-N 1 3 170.256 -0.171 10 30 ABEEHO C=C[C@@H](O)C[N@@H+]1CCCNCC1 642826114 1169697139 /nfs/dbraw/zinc/69/71/39/1169697139.db2.gz CQNQVPIVAQGAMF-SECBINFHSA-N 1 3 170.256 -0.171 10 30 ABEEHO C=C[C@@H](O)C[N@H+]1CCCNCC1 642826114 1169697141 /nfs/dbraw/zinc/69/71/41/1169697141.db2.gz CQNQVPIVAQGAMF-SECBINFHSA-N 1 3 170.256 -0.171 10 30 ABEEHO CN(C)CCC[NH2+]CC/C(N)=N/O 70604763 571682083 /nfs/dbraw/zinc/68/20/83/571682083.db2.gz JCGRMCFMLFVLSK-UHFFFAOYSA-N 1 3 188.275 -0.336 10 30 ABEEHO C[NH+](C)CCCCNC/C(N)=N/O 70608141 571686688 /nfs/dbraw/zinc/68/66/88/571686688.db2.gz NKHXRGVJJZOEAK-UHFFFAOYSA-N 1 3 188.275 -0.336 10 30 ABEEHO N=C(N)NC(=[NH2+])Nc1ccc(N)cc1 1682976 571779863 /nfs/dbraw/zinc/77/98/63/571779863.db2.gz CWZJZNDNMYFRCS-UHFFFAOYSA-N 1 3 192.226 -0.302 10 30 ABEEHO C[C@@H](C#N)OCCNCCC[NH3+] 393335900 571831837 /nfs/dbraw/zinc/83/18/37/571831837.db2.gz DOGXZSBDMIWNOC-QMMMGPOBSA-N 1 3 171.244 -0.147 10 30 ABEEHO C#CCN[C@H](CCC[NH3+])COC 234710998 571905568 /nfs/dbraw/zinc/90/55/68/571905568.db2.gz RSLSNADZACYXBW-SECBINFHSA-N 1 3 170.256 -0.037 10 30 ABEEHO NCCNC=CN=CC=[NH2+] 393474989 571944585 /nfs/dbraw/zinc/94/45/85/571944585.db2.gz DKHMHTKUDAILLH-ADQIJIIZSA-N 1 3 140.190 -0.274 10 30 ABEEHO NCCNC=CN=CC=[NH2+] 393475000 571945786 /nfs/dbraw/zinc/94/57/86/571945786.db2.gz DKHMHTKUDAILLH-GJOAOFFVSA-N 1 3 140.190 -0.274 10 30 ABEEHO C#CCN[C@@H](CCC[NH3+])COC 234777854 571949720 /nfs/dbraw/zinc/94/97/20/571949720.db2.gz RSLSNADZACYXBW-VIFPVBQESA-N 1 3 170.256 -0.037 10 30 ABEEHO CNCC(CS)C[NH2+]C 13979559 571997969 /nfs/dbraw/zinc/99/79/69/571997969.db2.gz QRESVWMKQOGZSG-UHFFFAOYSA-N 1 3 148.275 -0.029 10 30 ABEEHO [NH3+][C@@H]1CCNC[C@@H]1C=O 71244707 571998837 /nfs/dbraw/zinc/99/88/37/571998837.db2.gz UVCAHEVOSKMBPJ-PHDIDXHHSA-N 1 3 128.175 -0.878 10 30 ABEEHO N[C@@H]1CC[NH2+]C[C@@H]1C=O 71244707 571998842 /nfs/dbraw/zinc/99/88/42/571998842.db2.gz UVCAHEVOSKMBPJ-PHDIDXHHSA-N 1 3 128.175 -0.878 10 30 ABEEHO [NH3+][C@@H]1CCNC[C@H]1C=O 71244711 571999382 /nfs/dbraw/zinc/99/93/82/571999382.db2.gz UVCAHEVOSKMBPJ-NTSWFWBYSA-N 1 3 128.175 -0.878 10 30 ABEEHO N[C@@H]1CC[NH2+]C[C@H]1C=O 71244711 571999388 /nfs/dbraw/zinc/99/93/88/571999388.db2.gz UVCAHEVOSKMBPJ-NTSWFWBYSA-N 1 3 128.175 -0.878 10 30 ABEEHO [NH3+][C@H]1CCNC[C@@H]1C=O 71244718 571999830 /nfs/dbraw/zinc/99/98/30/571999830.db2.gz UVCAHEVOSKMBPJ-RITPCOANSA-N 1 3 128.175 -0.878 10 30 ABEEHO N[C@H]1CC[NH2+]C[C@@H]1C=O 71244718 571999832 /nfs/dbraw/zinc/99/98/32/571999832.db2.gz UVCAHEVOSKMBPJ-RITPCOANSA-N 1 3 128.175 -0.878 10 30 ABEEHO NC(=[NH2+])N=NC1CN2CCC1CC2 214814258 572000585 /nfs/dbraw/zinc/00/05/85/572000585.db2.gz NJVMEJLCJVUVGL-YRNVUSSQSA-N 1 3 181.243 -0.659 10 30 ABEEHO C#CCCN(C)CCN1CC[NH2+]CC1 82420496 572028081 /nfs/dbraw/zinc/02/80/81/572028081.db2.gz WFBIODZPCUGNDS-UHFFFAOYSA-N 1 3 195.310 -0.153 10 30 ABEEHO C#CC[NH2+]CCN(C)CCN(C)C 82543888 572046938 /nfs/dbraw/zinc/04/69/38/572046938.db2.gz ORIXBPDRXYKDBH-UHFFFAOYSA-N 1 3 183.299 -0.297 10 30 ABEEHO N#CCCCN1CC[C@@H](C[NH3+])[C@H](O)C1 218794478 572051622 /nfs/dbraw/zinc/05/16/22/572051622.db2.gz YACHLSJKHXFZOQ-VHSXEESVSA-N 1 3 197.282 -0.068 10 30 ABEEHO C=CC[NH2+]C[C@@H](O)CN 71495216 572119622 /nfs/dbraw/zinc/11/96/22/572119622.db2.gz FSDZBUHSCAMRIB-LURJTMIESA-N 1 3 130.191 -0.918 10 30 ABEEHO C=CC[NH2+]C[C@H](O)CN 71495215 572119706 /nfs/dbraw/zinc/11/97/06/572119706.db2.gz FSDZBUHSCAMRIB-ZCFIWIBFSA-N 1 3 130.191 -0.918 10 30 ABEEHO CC[C@H]1CN(C)CCCN1C(N)=[NH+]N 234062534 572140253 /nfs/dbraw/zinc/14/02/53/572140253.db2.gz XJDVARIATOXAEV-QMMMGPOBSA-N 1 3 199.302 -0.409 10 30 ABEEHO C[C@@H](CCN(C)C)NC(N)=[NH+]N 82955735 572183956 /nfs/dbraw/zinc/18/39/56/572183956.db2.gz BIQADVLKSXNGOB-LURJTMIESA-N 1 3 173.264 -0.895 10 30 ABEEHO C[C@H](CCN(C)C)NC(N)=[NH+]N 82955736 572184677 /nfs/dbraw/zinc/18/46/77/572184677.db2.gz BIQADVLKSXNGOB-ZCFIWIBFSA-N 1 3 173.264 -0.895 10 30 ABEEHO CCN(CC)[C@H]1CCN(C(N)=[NH+]N)C1 82955872 572184917 /nfs/dbraw/zinc/18/49/17/572184917.db2.gz PTGUBCHTCITBRX-QMMMGPOBSA-N 1 3 199.302 -0.409 10 30 ABEEHO CN(C)CCCN(C)C(N)=[NH+]N 82955939 572185695 /nfs/dbraw/zinc/18/56/95/572185695.db2.gz VAZMMMVFTPKWNR-UHFFFAOYSA-N 1 3 173.264 -0.942 10 30 ABEEHO C=C(C)CCN[C@@H](C[NH3+])CO 687796347 572218097 /nfs/dbraw/zinc/21/80/97/572218097.db2.gz KKYKKJMZPSZQEL-QMMMGPOBSA-N 1 3 158.245 -0.138 10 30 ABEEHO C=C(C)CCN[C@H](C[NH3+])CO 687796346 572218938 /nfs/dbraw/zinc/21/89/38/572218938.db2.gz KKYKKJMZPSZQEL-MRVPVSSYSA-N 1 3 158.245 -0.138 10 30 ABEEHO C=CCN[C@]1(C[NH3+])CCN(C)C1 83759387 572389958 /nfs/dbraw/zinc/38/99/58/572389958.db2.gz ZDJDWJZIOPHIFG-VIFPVBQESA-N 1 3 169.272 -0.205 10 30 ABEEHO C=CC[NH2+][C@]1(CN)CCN(C)C1 83759387 572389964 /nfs/dbraw/zinc/38/99/64/572389964.db2.gz ZDJDWJZIOPHIFG-VIFPVBQESA-N 1 3 169.272 -0.205 10 30 ABEEHO C=CCN[C@@]1(C[NH3+])CCN(C)C1 83759389 572392540 /nfs/dbraw/zinc/39/25/40/572392540.db2.gz ZDJDWJZIOPHIFG-SECBINFHSA-N 1 3 169.272 -0.205 10 30 ABEEHO C=CC[NH2+][C@@]1(CN)CCN(C)C1 83759389 572392544 /nfs/dbraw/zinc/39/25/44/572392544.db2.gz ZDJDWJZIOPHIFG-SECBINFHSA-N 1 3 169.272 -0.205 10 30 ABEEHO C#CC[NH2+][C@@](C)(CN)CCOC 83758723 572393585 /nfs/dbraw/zinc/39/35/85/572393585.db2.gz IRDPMDSEPGPRFT-SECBINFHSA-N 1 3 170.256 -0.037 10 30 ABEEHO C#CC[NH2+][C@](C)(CN)CCOC 83758724 572396457 /nfs/dbraw/zinc/39/64/57/572396457.db2.gz IRDPMDSEPGPRFT-VIFPVBQESA-N 1 3 170.256 -0.037 10 30 ABEEHO CC(C)(S)[C@H](N)C(=O)NCC[NH3+] 206896155 572401189 /nfs/dbraw/zinc/40/11/89/572401189.db2.gz NDRCLLNLDOCKJX-RXMQYKEDSA-N 1 3 191.300 -0.903 10 30 ABEEHO C=C(CN)C[N@H+]1C[C@@H](C)[C@@H](O)C1 307245946 572406026 /nfs/dbraw/zinc/40/60/26/572406026.db2.gz WWYCPOCGJIKQIW-BDAKNGLRSA-N 1 3 170.256 -0.186 10 30 ABEEHO C=C(CN)C[N@@H+]1C[C@@H](C)[C@@H](O)C1 307245946 572406028 /nfs/dbraw/zinc/40/60/28/572406028.db2.gz WWYCPOCGJIKQIW-BDAKNGLRSA-N 1 3 170.256 -0.186 10 30 ABEEHO C=C(CN)C[N@H+]1C[C@H](C)[C@H](O)C1 307245947 572417796 /nfs/dbraw/zinc/41/77/96/572417796.db2.gz WWYCPOCGJIKQIW-DTWKUNHWSA-N 1 3 170.256 -0.186 10 30 ABEEHO C=C(CN)C[N@@H+]1C[C@H](C)[C@H](O)C1 307245947 572417799 /nfs/dbraw/zinc/41/77/99/572417799.db2.gz WWYCPOCGJIKQIW-DTWKUNHWSA-N 1 3 170.256 -0.186 10 30 ABEEHO C=C(CN)C[N@@H+]1C[C@@H](O)[C@H](C)C1 307245949 572429857 /nfs/dbraw/zinc/42/98/57/572429857.db2.gz WWYCPOCGJIKQIW-RKDXNWHRSA-N 1 3 170.256 -0.186 10 30 ABEEHO C=C(CN)C[N@H+]1C[C@@H](O)[C@H](C)C1 307245949 572429858 /nfs/dbraw/zinc/42/98/58/572429858.db2.gz WWYCPOCGJIKQIW-RKDXNWHRSA-N 1 3 170.256 -0.186 10 30 ABEEHO C#CCN(C)CCCOCC[NH3+] 308025249 572433442 /nfs/dbraw/zinc/43/34/42/572433442.db2.gz WZMUJUJGOBYLCY-UHFFFAOYSA-N 1 3 170.256 -0.083 10 30 ABEEHO C=CCNCC(=O)N(C)CCC[NH2+]C 87471688 572506763 /nfs/dbraw/zinc/50/67/63/572506763.db2.gz DMNKIXNKAAMJDW-UHFFFAOYSA-N 1 3 199.298 -0.170 10 30 ABEEHO CNC(=[NH+]N)N1CCCN(C)C[C@H]1C 234512746 572628579 /nfs/dbraw/zinc/62/85/79/572628579.db2.gz WBLLJWUPWJKULF-MRVPVSSYSA-N 1 3 199.302 -0.539 10 30 ABEEHO C=C(C[NH3+])CN1C[C@@H](O)C[C@@H]1C 307600319 572639739 /nfs/dbraw/zinc/63/97/39/572639739.db2.gz SHYOFXQNYIBGBT-IUCAKERBSA-N 1 3 170.256 -0.044 10 30 ABEEHO C=C(CN)C[N@H+]1C[C@@H](O)C[C@@H]1C 307600319 572639745 /nfs/dbraw/zinc/63/97/45/572639745.db2.gz SHYOFXQNYIBGBT-IUCAKERBSA-N 1 3 170.256 -0.044 10 30 ABEEHO C=C(CN)C[N@@H+]1C[C@@H](O)C[C@@H]1C 307600319 572639750 /nfs/dbraw/zinc/63/97/50/572639750.db2.gz SHYOFXQNYIBGBT-IUCAKERBSA-N 1 3 170.256 -0.044 10 30 ABEEHO C#CCNC[C@H](C)C[NH3+] 306478909 572642472 /nfs/dbraw/zinc/64/24/72/572642472.db2.gz DOGQLZZCCPMXGG-SSDOTTSWSA-N 1 3 126.203 -0.196 10 30 ABEEHO C=C(C[NH3+])CN1C[C@@H](O)C[C@H]1C 307600317 572675389 /nfs/dbraw/zinc/67/53/89/572675389.db2.gz SHYOFXQNYIBGBT-BDAKNGLRSA-N 1 3 170.256 -0.044 10 30 ABEEHO C=C(CN)C[N@H+]1C[C@@H](O)C[C@H]1C 307600317 572675393 /nfs/dbraw/zinc/67/53/93/572675393.db2.gz SHYOFXQNYIBGBT-BDAKNGLRSA-N 1 3 170.256 -0.044 10 30 ABEEHO C=C(CN)C[N@@H+]1C[C@@H](O)C[C@H]1C 307600317 572675396 /nfs/dbraw/zinc/67/53/96/572675396.db2.gz SHYOFXQNYIBGBT-BDAKNGLRSA-N 1 3 170.256 -0.044 10 30 ABEEHO C=C(C[NH3+])CN1C[C@H](O)C[C@H]1C 307600320 572677284 /nfs/dbraw/zinc/67/72/84/572677284.db2.gz SHYOFXQNYIBGBT-RKDXNWHRSA-N 1 3 170.256 -0.044 10 30 ABEEHO C=C(CN)C[N@H+]1C[C@H](O)C[C@H]1C 307600320 572677287 /nfs/dbraw/zinc/67/72/87/572677287.db2.gz SHYOFXQNYIBGBT-RKDXNWHRSA-N 1 3 170.256 -0.044 10 30 ABEEHO C=C(CN)C[N@@H+]1C[C@H](O)C[C@H]1C 307600320 572677289 /nfs/dbraw/zinc/67/72/89/572677289.db2.gz SHYOFXQNYIBGBT-RKDXNWHRSA-N 1 3 170.256 -0.044 10 30 ABEEHO C[C@H](C#N)NC(=O)[C@H](N)CCCC[NH3+] 238433050 572705909 /nfs/dbraw/zinc/70/59/09/572705909.db2.gz IGQRQBHSENAERC-HTQZYQBOSA-N 1 3 198.270 -0.529 10 30 ABEEHO C#CCC[N@@H+](C)C[C@H](O)CN 307923233 572758680 /nfs/dbraw/zinc/75/86/80/572758680.db2.gz NPPQXNKBGIONIF-MRVPVSSYSA-N 1 3 156.229 -0.739 10 30 ABEEHO C#CCC[N@H+](C)C[C@H](O)CN 307923233 572758685 /nfs/dbraw/zinc/75/86/85/572758685.db2.gz NPPQXNKBGIONIF-MRVPVSSYSA-N 1 3 156.229 -0.739 10 30 ABEEHO C#CCC[N@H+](C)C[C@@H](O)CN 307923234 572759905 /nfs/dbraw/zinc/75/99/05/572759905.db2.gz NPPQXNKBGIONIF-QMMMGPOBSA-N 1 3 156.229 -0.739 10 30 ABEEHO C#CCC[N@@H+](C)C[C@@H](O)CN 307923234 572759902 /nfs/dbraw/zinc/75/99/02/572759902.db2.gz NPPQXNKBGIONIF-QMMMGPOBSA-N 1 3 156.229 -0.739 10 30 ABEEHO C=CCC[N@@H+](C)C[C@H](O)CN 307929657 572777694 /nfs/dbraw/zinc/77/76/94/572777694.db2.gz URDKCLJPIXCYQR-MRVPVSSYSA-N 1 3 158.245 -0.186 10 30 ABEEHO C=CCC[N@H+](C)C[C@H](O)CN 307929657 572777696 /nfs/dbraw/zinc/77/76/96/572777696.db2.gz URDKCLJPIXCYQR-MRVPVSSYSA-N 1 3 158.245 -0.186 10 30 ABEEHO C=CCCN(C)C[C@H](O)C[NH3+] 307929657 572777700 /nfs/dbraw/zinc/77/77/00/572777700.db2.gz URDKCLJPIXCYQR-MRVPVSSYSA-N 1 3 158.245 -0.186 10 30 ABEEHO C=CCC[N@@H+](C)C[C@@H](O)CN 307929658 572778161 /nfs/dbraw/zinc/77/81/61/572778161.db2.gz URDKCLJPIXCYQR-QMMMGPOBSA-N 1 3 158.245 -0.186 10 30 ABEEHO C=CCC[N@H+](C)C[C@@H](O)CN 307929658 572778167 /nfs/dbraw/zinc/77/81/67/572778167.db2.gz URDKCLJPIXCYQR-QMMMGPOBSA-N 1 3 158.245 -0.186 10 30 ABEEHO C=CCCN(C)C[C@@H](O)C[NH3+] 307929658 572778173 /nfs/dbraw/zinc/77/81/73/572778173.db2.gz URDKCLJPIXCYQR-QMMMGPOBSA-N 1 3 158.245 -0.186 10 30 ABEEHO C=CCNC(CN)C[NH3+] 307709115 572800212 /nfs/dbraw/zinc/80/02/12/572800212.db2.gz LFEVDKKPSZPCCM-UHFFFAOYSA-N 1 3 129.207 -0.952 10 30 ABEEHO C=CC[NH2+]C(CN)CN 307709115 572800215 /nfs/dbraw/zinc/80/02/15/572800215.db2.gz LFEVDKKPSZPCCM-UHFFFAOYSA-N 1 3 129.207 -0.952 10 30 ABEEHO C#CCNC(=O)[C@@H](N)CCCC[NH3+] 238563047 572822594 /nfs/dbraw/zinc/82/25/94/572822594.db2.gz GZGLWSCZCMKWKA-QMMMGPOBSA-N 1 3 183.255 -0.808 10 30 ABEEHO NC/C(C[NH3+])=N\OCC1CC1 238610112 572863950 /nfs/dbraw/zinc/86/39/50/572863950.db2.gz ZTUBHDWJFJRXOZ-UHFFFAOYSA-N 1 3 157.217 -0.314 10 30 ABEEHO NC/C(C[NH3+])=N/OCC1CC1 238610112 572863954 /nfs/dbraw/zinc/86/39/54/572863954.db2.gz ZTUBHDWJFJRXOZ-UHFFFAOYSA-N 1 3 157.217 -0.314 10 30 ABEEHO C=CCNCC(=O)N(C)CC[NH+](C)C 86139706 572871999 /nfs/dbraw/zinc/87/19/99/572871999.db2.gz XYHRUPXOAMOAAH-UHFFFAOYSA-N 1 3 199.298 -0.218 10 30 ABEEHO C=CCNCC(=O)NCC[N@@H+](C)CC 86139603 572872745 /nfs/dbraw/zinc/87/27/45/572872745.db2.gz GSMYBCGVVDBPTE-UHFFFAOYSA-N 1 3 199.298 -0.170 10 30 ABEEHO C=CCNCC(=O)NCC[N@H+](C)CC 86139603 572872749 /nfs/dbraw/zinc/87/27/49/572872749.db2.gz GSMYBCGVVDBPTE-UHFFFAOYSA-N 1 3 199.298 -0.170 10 30 ABEEHO C=CCNCC(=O)N(C)CC[NH2+]C 86139760 572873823 /nfs/dbraw/zinc/87/38/23/572873823.db2.gz CCAIQYNVJIUUOO-UHFFFAOYSA-N 1 3 185.271 -0.560 10 30 ABEEHO CCN1CCC[C@@H]1CN(C)C(N)=[NH+]N 86189342 572880151 /nfs/dbraw/zinc/88/01/51/572880151.db2.gz TVJIHBQETJYWPB-MRVPVSSYSA-N 1 3 199.302 -0.409 10 30 ABEEHO C#CCN1CC[C@@H](N2CC[NH2+]CC2)C1 307037740 572884843 /nfs/dbraw/zinc/88/48/43/572884843.db2.gz FASVLVNOJNITMQ-LLVKDONJSA-N 1 3 193.294 -0.401 10 30 ABEEHO Cc1ccc(C(N)=[NH2+])cc1C(N)=NN 75851738 572900901 /nfs/dbraw/zinc/90/09/01/572900901.db2.gz UNMWRHFVHQSUDP-UHFFFAOYSA-N 1 3 191.238 -0.142 10 30 ABEEHO C=C(CN)C[N@H+]1CC[C@@](C)(O)C1 235415324 572920835 /nfs/dbraw/zinc/92/08/35/572920835.db2.gz DINPTQUAJWTCME-SECBINFHSA-N 1 3 170.256 -0.042 10 30 ABEEHO C=C(CN)C[N@@H+]1CC[C@@](C)(O)C1 235415324 572920836 /nfs/dbraw/zinc/92/08/36/572920836.db2.gz DINPTQUAJWTCME-SECBINFHSA-N 1 3 170.256 -0.042 10 30 ABEEHO C=C(C)CO/N=C(\CN)C[NH3+] 238090584 572928884 /nfs/dbraw/zinc/92/88/84/572928884.db2.gz HYMUKDNISCOIBR-UHFFFAOYSA-N 1 3 157.217 -0.148 10 30 ABEEHO C=C(C)CO/N=C(/CN)C[NH3+] 238090584 572928888 /nfs/dbraw/zinc/92/88/88/572928888.db2.gz HYMUKDNISCOIBR-UHFFFAOYSA-N 1 3 157.217 -0.148 10 30 ABEEHO CC(C#N)[S@@](=O)[C@H](C)C[NH3+] 88068054 572956942 /nfs/dbraw/zinc/95/69/42/572956942.db2.gz QTKHLVFCPZNXIM-GOZTUDAPSA-N 1 3 160.242 -0.006 10 30 ABEEHO CC(C#N)[S@](=O)[C@H](C)C[NH3+] 88068052 572957325 /nfs/dbraw/zinc/95/73/25/572957325.db2.gz QTKHLVFCPZNXIM-KORWRZNCSA-N 1 3 160.242 -0.006 10 30 ABEEHO CC(C#N)[S@@](=O)[C@@H](C)C[NH3+] 88068053 572957569 /nfs/dbraw/zinc/95/75/69/572957569.db2.gz QTKHLVFCPZNXIM-JFWOZONXSA-N 1 3 160.242 -0.006 10 30 ABEEHO CC(C#N)S(=O)(=O)C[C@H](C)C[NH3+] 88090302 572964394 /nfs/dbraw/zinc/96/43/94/572964394.db2.gz FIRBCVDCUJNYKW-RQJHMYQMSA-N 1 3 190.268 -0.092 10 30 ABEEHO CCC#CCO/N=C(\CN)C[NH3+] 238175104 572968818 /nfs/dbraw/zinc/96/88/18/572968818.db2.gz VZSKHRNBSBXBLX-UHFFFAOYSA-N 1 3 169.228 -0.310 10 30 ABEEHO CCC#CCO/N=C(/CN)C[NH3+] 238175104 572968821 /nfs/dbraw/zinc/96/88/21/572968821.db2.gz VZSKHRNBSBXBLX-UHFFFAOYSA-N 1 3 169.228 -0.310 10 30 ABEEHO C#C[C@@H](N)/C=C\C[NH3+] 116893850 572973885 /nfs/dbraw/zinc/97/38/85/572973885.db2.gz HBYYMCLBCMCONR-KGJQDRRLSA-N 1 3 110.160 -0.538 10 30 ABEEHO CNC(=N)[N+](C)(C)C 59622402 572977248 /nfs/dbraw/zinc/97/72/48/572977248.db2.gz PDKSHHDQDDKILE-UHFFFAOYSA-N 1 3 116.188 -0.363 10 30 ABEEHO NCC#CC[C@@H]1CC[NH2+]C1 258206132 572997080 /nfs/dbraw/zinc/99/70/80/572997080.db2.gz NQJQEQBOJNFRFG-MRVPVSSYSA-N 1 3 138.214 -0.052 10 30 ABEEHO C[N@@H+]1CC[C@H](C#CCN)C1 258214452 573007530 /nfs/dbraw/zinc/00/75/30/573007530.db2.gz OHUIEKWCIHHQGF-QMMMGPOBSA-N 1 3 138.214 -0.100 10 30 ABEEHO C[N@H+]1CC[C@H](C#CCN)C1 258214452 573007538 /nfs/dbraw/zinc/00/75/38/573007538.db2.gz OHUIEKWCIHHQGF-QMMMGPOBSA-N 1 3 138.214 -0.100 10 30 ABEEHO N[C@@H]1CC[NH2+]C[C@H]1CC=O 259313900 573028142 /nfs/dbraw/zinc/02/81/42/573028142.db2.gz NUOWFRGGGKHREM-RNFRBKRXSA-N 1 3 142.202 -0.488 10 30 ABEEHO N[C@H]1CC[NH2+]C[C@@H]1CC=O 259313889 573028381 /nfs/dbraw/zinc/02/83/81/573028381.db2.gz NUOWFRGGGKHREM-BQBZGAKWSA-N 1 3 142.202 -0.488 10 30 ABEEHO N[C@@H]1CC[NH2+]C[C@@H]1CC=O 259313895 573032087 /nfs/dbraw/zinc/03/20/87/573032087.db2.gz NUOWFRGGGKHREM-NKWVEPMBSA-N 1 3 142.202 -0.488 10 30 ABEEHO N[C@H]1CC[NH2+]C[C@H]1CC=O 259313908 573032324 /nfs/dbraw/zinc/03/23/24/573032324.db2.gz NUOWFRGGGKHREM-RQJHMYQMSA-N 1 3 142.202 -0.488 10 30 ABEEHO C=CC[C@@H](N)C(=O)NC[C@@H](C)[NH+](C)C 128449452 573035725 /nfs/dbraw/zinc/03/57/25/573035725.db2.gz OVJNBYIWSWZHFN-RKDXNWHRSA-N 1 3 199.298 -0.044 10 30 ABEEHO C#CC[C@@H](N)C(=O)NC[C@@H](C)[NH+](C)C 128448577 573037214 /nfs/dbraw/zinc/03/72/14/573037214.db2.gz KOYAXXRNWBXTMM-RKDXNWHRSA-N 1 3 197.282 -0.597 10 30 ABEEHO C=CC[C@H](N)C(=O)NC[C@@H](C)[NH+](C)C 128449903 573038205 /nfs/dbraw/zinc/03/82/05/573038205.db2.gz OVJNBYIWSWZHFN-BDAKNGLRSA-N 1 3 199.298 -0.044 10 30 ABEEHO C#CC[C@@H](N)C(=O)NC[C@H](C)[NH+](C)C 128448403 573040545 /nfs/dbraw/zinc/04/05/45/573040545.db2.gz KOYAXXRNWBXTMM-DTWKUNHWSA-N 1 3 197.282 -0.597 10 30 ABEEHO NCC(S)C[NH3+] 113911523 573041189 /nfs/dbraw/zinc/04/11/89/573041189.db2.gz RMUGAJWISYBOON-UHFFFAOYSA-N 1 3 106.194 -0.798 10 30 ABEEHO C[C@H](C[NH3+])NCCS 104591805 573043358 /nfs/dbraw/zinc/04/33/58/573043358.db2.gz XLQGFEBCWNYNOP-RXMQYKEDSA-N 1 3 134.248 -0.147 10 30 ABEEHO C[C@@H](C[NH3+])NCCS 104591802 573044798 /nfs/dbraw/zinc/04/47/98/573044798.db2.gz XLQGFEBCWNYNOP-YFKPBYRVSA-N 1 3 134.248 -0.147 10 30 ABEEHO CCO/N=C(\CN)C[NH3+] 104595027 573051060 /nfs/dbraw/zinc/05/10/60/573051060.db2.gz ASAATMHEVQSPMJ-UHFFFAOYSA-N 1 3 131.179 -0.704 10 30 ABEEHO CCO/N=C(/CN)C[NH3+] 104595027 573051062 /nfs/dbraw/zinc/05/10/62/573051062.db2.gz ASAATMHEVQSPMJ-UHFFFAOYSA-N 1 3 131.179 -0.704 10 30 ABEEHO C/C(=N\[O-])C(C[NH3+])C[NH3+] 104594173 573052412 /nfs/dbraw/zinc/05/24/12/573052412.db2.gz ROUXPZXQZCJNAD-XBXARRHUSA-N 1 3 131.179 -0.630 10 30 ABEEHO CO/N=C(\C)C(CN)C[NH3+] 104594179 573053425 /nfs/dbraw/zinc/05/34/25/573053425.db2.gz MPJLPSALGDZWOX-WEVVVXLNSA-N 1 3 145.206 -0.458 10 30 ABEEHO CCCO/N=C(\CN)C[NH3+] 104595038 573053108 /nfs/dbraw/zinc/05/31/08/573053108.db2.gz ZZNWRPMTSYPOOH-UHFFFAOYSA-N 1 3 145.206 -0.314 10 30 ABEEHO CCCO/N=C(/CN)C[NH3+] 104595038 573053110 /nfs/dbraw/zinc/05/31/10/573053110.db2.gz ZZNWRPMTSYPOOH-UHFFFAOYSA-N 1 3 145.206 -0.314 10 30 ABEEHO C=CCO/N=C(\CN)C[NH3+] 104596105 573054147 /nfs/dbraw/zinc/05/41/47/573054147.db2.gz NGQKJUXMLUZBQL-UHFFFAOYSA-N 1 3 143.190 -0.538 10 30 ABEEHO C=CCO/N=C(/CN)C[NH3+] 104596105 573054150 /nfs/dbraw/zinc/05/41/50/573054150.db2.gz NGQKJUXMLUZBQL-UHFFFAOYSA-N 1 3 143.190 -0.538 10 30 ABEEHO CC(C#N)[S@](=O)CC[NH3+] 88062390 573056427 /nfs/dbraw/zinc/05/64/27/573056427.db2.gz NPSZJSVGRFSILK-ANLVUFKYSA-N 1 3 146.215 -0.394 10 30 ABEEHO CC(C#N)[S@](=O)CC[NH3+] 88062389 573056742 /nfs/dbraw/zinc/05/67/42/573056742.db2.gz NPSZJSVGRFSILK-CDUCUWFYSA-N 1 3 146.215 -0.394 10 30 ABEEHO CC(C#N)[S@@](=O)CC[NH3+] 88062388 573057267 /nfs/dbraw/zinc/05/72/67/573057267.db2.gz NPSZJSVGRFSILK-MLUIRONXSA-N 1 3 146.215 -0.394 10 30 ABEEHO CC(C#N)[S@@](=O)CC[NH3+] 88062387 573057580 /nfs/dbraw/zinc/05/75/80/573057580.db2.gz NPSZJSVGRFSILK-SSDLBLMSSA-N 1 3 146.215 -0.394 10 30 ABEEHO CC(C#N)[S@](=O)CCC[NH3+] 88066842 573059946 /nfs/dbraw/zinc/05/99/46/573059946.db2.gz GWPWRVAOKNVPSZ-WKEGUHRASA-N 1 3 160.242 -0.004 10 30 ABEEHO CC(C#N)[S@](=O)CCC[NH3+] 88066843 573060244 /nfs/dbraw/zinc/06/02/44/573060244.db2.gz GWPWRVAOKNVPSZ-LDWIPMOCSA-N 1 3 160.242 -0.004 10 30 ABEEHO C=CC[C@H](N)C(=O)NCCCC[NH3+] 128534356 573060746 /nfs/dbraw/zinc/06/07/46/573060746.db2.gz ICQBMJZBPYOOTD-QMMMGPOBSA-N 1 3 185.271 -0.255 10 30 ABEEHO CC(C#N)[S@@](=O)CCC[NH3+] 88066841 573060760 /nfs/dbraw/zinc/06/07/60/573060760.db2.gz GWPWRVAOKNVPSZ-LHLIQPBNSA-N 1 3 160.242 -0.004 10 30 ABEEHO C=CC[C@@H](N)C(=O)NCCCC[NH3+] 128534584 573060805 /nfs/dbraw/zinc/06/08/05/573060805.db2.gz ICQBMJZBPYOOTD-MRVPVSSYSA-N 1 3 185.271 -0.255 10 30 ABEEHO C#CC[C@@H](N)C(=O)NCCCC[NH3+] 128534130 573061221 /nfs/dbraw/zinc/06/12/21/573061221.db2.gz XFRSCAZNELTUJY-MRVPVSSYSA-N 1 3 183.255 -0.808 10 30 ABEEHO CC1C(=O)ON=C1[C@@H](CO)CC[NH3+] 215051878 573062768 /nfs/dbraw/zinc/06/27/68/573062768.db2.gz NHRYJLDHUSWAFL-PHDIDXHHSA-N 1 3 186.211 -0.507 10 30 ABEEHO CC(C#N)S(=O)(=O)CCC[NH3+] 88067189 573062798 /nfs/dbraw/zinc/06/27/98/573062798.db2.gz OCMCIVOQABOHKI-LURJTMIESA-N 1 3 176.241 -0.338 10 30 ABEEHO CC(C#N)S(=O)(=O)CCC[NH3+] 88067190 573064030 /nfs/dbraw/zinc/06/40/30/573064030.db2.gz OCMCIVOQABOHKI-ZCFIWIBFSA-N 1 3 176.241 -0.338 10 30 ABEEHO CCO/N=C1/CCNC[C@@H]1C[NH3+] 238272874 573089733 /nfs/dbraw/zinc/08/97/33/573089733.db2.gz XFEQJSBKOZEUGG-RPORLEBXSA-N 1 3 171.244 -0.053 10 30 ABEEHO CCO/N=C1/CC[NH2+]C[C@@H]1CN 238272874 573089737 /nfs/dbraw/zinc/08/97/37/573089737.db2.gz XFEQJSBKOZEUGG-RPORLEBXSA-N 1 3 171.244 -0.053 10 30 ABEEHO [NH3+]CCNCCCS 104632946 573097967 /nfs/dbraw/zinc/09/79/67/573097967.db2.gz SRDUPFGNHSCMPN-UHFFFAOYSA-N 1 3 134.248 -0.145 10 30 ABEEHO C=CC[C@@H](N)C(=O)NCC[N@@H+](C)CC 128695525 573111547 /nfs/dbraw/zinc/11/15/47/573111547.db2.gz DFIRWTXDKINWGX-SECBINFHSA-N 1 3 199.298 -0.042 10 30 ABEEHO C=CC[C@@H](N)C(=O)NCC[N@H+](C)CC 128695525 573111551 /nfs/dbraw/zinc/11/15/51/573111551.db2.gz DFIRWTXDKINWGX-SECBINFHSA-N 1 3 199.298 -0.042 10 30 ABEEHO C#CC[C@@H](N)C(=O)NCC[N@@H+](C)CC 128694988 573112079 /nfs/dbraw/zinc/11/20/79/573112079.db2.gz QTPYKAKJMPDFRV-SECBINFHSA-N 1 3 197.282 -0.595 10 30 ABEEHO C#CC[C@@H](N)C(=O)NCC[N@H+](C)CC 128694988 573112083 /nfs/dbraw/zinc/11/20/83/573112083.db2.gz QTPYKAKJMPDFRV-SECBINFHSA-N 1 3 197.282 -0.595 10 30 ABEEHO C=CC[C@H](N)C(=O)NCC[N@@H+](C)CC 128695792 573112696 /nfs/dbraw/zinc/11/26/96/573112696.db2.gz DFIRWTXDKINWGX-VIFPVBQESA-N 1 3 199.298 -0.042 10 30 ABEEHO C=CC[C@H](N)C(=O)NCC[N@H+](C)CC 128695792 573112700 /nfs/dbraw/zinc/11/27/00/573112700.db2.gz DFIRWTXDKINWGX-VIFPVBQESA-N 1 3 199.298 -0.042 10 30 ABEEHO CC(=[NH2+])NOC(=O)N(C)C 104651583 573123981 /nfs/dbraw/zinc/12/39/81/573123981.db2.gz DNQNBEOEEUCOKF-UHFFFAOYSA-N 1 3 145.162 -0.023 10 30 ABEEHO C#CC[C@H](N)C(=O)N(C)CC[NH+](C)C 128783110 573134121 /nfs/dbraw/zinc/13/41/21/573134121.db2.gz UOFJVYUBCLQPGG-VIFPVBQESA-N 1 3 197.282 -0.643 10 30 ABEEHO C#CC[C@@H](N)C(=O)N(C)CC[NH2+]C 128827053 573139832 /nfs/dbraw/zinc/13/98/32/573139832.db2.gz UMTXXZRUBFDVGT-MRVPVSSYSA-N 1 3 183.255 -0.985 10 30 ABEEHO C#CC[C@H](N)C(=O)N(C)CC[NH2+]C 128827279 573140905 /nfs/dbraw/zinc/14/09/05/573140905.db2.gz UMTXXZRUBFDVGT-QMMMGPOBSA-N 1 3 183.255 -0.985 10 30 ABEEHO C=CC[C@@H](N)C(=O)N(C)CC[NH2+]C 128827511 573146072 /nfs/dbraw/zinc/14/60/72/573146072.db2.gz CCMLEWZFQAFSLZ-MRVPVSSYSA-N 1 3 185.271 -0.432 10 30 ABEEHO C[NH2+]CC([S-])C[NH2+]C 104694905 573193940 /nfs/dbraw/zinc/19/39/40/573193940.db2.gz PYCPKTOIRQLYLC-UHFFFAOYSA-N 1 3 134.248 -0.276 10 30 ABEEHO C=CC[C@@H](N)C(=O)N(C)CCC[NH2+]C 129038290 573201596 /nfs/dbraw/zinc/20/15/96/573201596.db2.gz VMBFKAZCJLBFFD-SECBINFHSA-N 1 3 199.298 -0.042 10 30 ABEEHO C#CC[C@H](N)C(=O)N(C)CCC[NH2+]C 129038064 573204131 /nfs/dbraw/zinc/20/41/31/573204131.db2.gz LJVMFYBIDGTKHD-VIFPVBQESA-N 1 3 197.282 -0.595 10 30 ABEEHO C=C[C@@H](C)O/N=C(/CN)C[NH3+] 238412884 573228376 /nfs/dbraw/zinc/22/83/76/573228376.db2.gz BGDPJIOPMFRUQI-ZCFIWIBFSA-N 1 3 157.217 -0.149 10 30 ABEEHO C=C[C@@H](C)O/N=C(\CN)C[NH3+] 238412884 573228372 /nfs/dbraw/zinc/22/83/72/573228372.db2.gz BGDPJIOPMFRUQI-ZCFIWIBFSA-N 1 3 157.217 -0.149 10 30 ABEEHO C=CCNC[C@@H](N)C[NH3+] 259039696 573232171 /nfs/dbraw/zinc/23/21/71/573232171.db2.gz UTAXCUSSYZZULL-LURJTMIESA-N 1 3 129.207 -0.952 10 30 ABEEHO C=CCNC[C@@H]([NH3+])CN 259039696 573232176 /nfs/dbraw/zinc/23/21/76/573232176.db2.gz UTAXCUSSYZZULL-LURJTMIESA-N 1 3 129.207 -0.952 10 30 ABEEHO C[N@H+](CCCCC#N)C[C@H](O)CN 393578421 573242373 /nfs/dbraw/zinc/24/23/73/573242373.db2.gz BYRDHCUHQFDLCB-SECBINFHSA-N 1 3 185.271 -0.068 10 30 ABEEHO C[N@@H+](CCCCC#N)C[C@H](O)CN 393578421 573242376 /nfs/dbraw/zinc/24/23/76/573242376.db2.gz BYRDHCUHQFDLCB-SECBINFHSA-N 1 3 185.271 -0.068 10 30 ABEEHO CN(CCCCC#N)C[C@H](O)C[NH3+] 393578421 573242382 /nfs/dbraw/zinc/24/23/82/573242382.db2.gz BYRDHCUHQFDLCB-SECBINFHSA-N 1 3 185.271 -0.068 10 30 ABEEHO CNC(NC[C@H](C)CN(C)C)=[NH+]N 308336287 573264573 /nfs/dbraw/zinc/26/45/73/573264573.db2.gz ODNVHKRRFDYVEK-ZETCQYMHSA-N 1 3 187.291 -0.777 10 30 ABEEHO CN(C[C@H]1CCCN1C)C(N)=[NH+]N 86189321 573287871 /nfs/dbraw/zinc/28/78/71/573287871.db2.gz VFCXHJGTEKIRLW-SSDOTTSWSA-N 1 3 185.275 -0.799 10 30 ABEEHO CO/N=C1/CC[C@H](N)[C@@H]([NH3+])C1 238336621 573297607 /nfs/dbraw/zinc/29/76/07/573297607.db2.gz JSSVHTLDUMZBDY-DNDAVDSLSA-N 1 3 157.217 -0.173 10 30 ABEEHO CO/N=C1/CCNC[C@H]1C[NH3+] 238336515 573300625 /nfs/dbraw/zinc/30/06/25/573300625.db2.gz YCAVCZFVXMSTCI-PAOVOLMOSA-N 1 3 157.217 -0.443 10 30 ABEEHO CO/N=C1/CC[NH2+]C[C@H]1CN 238336515 573300630 /nfs/dbraw/zinc/30/06/30/573300630.db2.gz YCAVCZFVXMSTCI-PAOVOLMOSA-N 1 3 157.217 -0.443 10 30 ABEEHO CO/N=C/C(CN)C[NH3+] 238335919 573299654 /nfs/dbraw/zinc/29/96/54/573299654.db2.gz DTXIJLZYWGACEO-XBXARRHUSA-N 1 3 131.179 -0.848 10 30 ABEEHO CO/N=C1/CCNC[C@@H]1C[NH3+] 238336472 573300324 /nfs/dbraw/zinc/30/03/24/573300324.db2.gz YCAVCZFVXMSTCI-FQUWQITNSA-N 1 3 157.217 -0.443 10 30 ABEEHO CO/N=C1/CC[NH2+]C[C@@H]1CN 238336472 573300332 /nfs/dbraw/zinc/30/03/32/573300332.db2.gz YCAVCZFVXMSTCI-FQUWQITNSA-N 1 3 157.217 -0.443 10 30 ABEEHO C=C[C@H](C)O/N=C(\CN)C[NH3+] 238463440 573317166 /nfs/dbraw/zinc/31/71/66/573317166.db2.gz BGDPJIOPMFRUQI-LURJTMIESA-N 1 3 157.217 -0.149 10 30 ABEEHO C=C[C@H](C)O/N=C(/CN)C[NH3+] 238463440 573317169 /nfs/dbraw/zinc/31/71/69/573317169.db2.gz BGDPJIOPMFRUQI-LURJTMIESA-N 1 3 157.217 -0.149 10 30 ABEEHO NC(=[NH2+])N=NC1CN2CCC1CC2 86218167 573317940 /nfs/dbraw/zinc/31/79/40/573317940.db2.gz NJVMEJLCJVUVGL-XFFZJAGNSA-N 1 3 181.243 -0.449 10 30 ABEEHO N[NH+]=C(N)N[C@@H]1CCN2CCC[C@@H]12 82955690 573327706 /nfs/dbraw/zinc/32/77/06/573327706.db2.gz DNNKHUHSBAORFO-RQJHMYQMSA-N 1 3 183.259 -0.999 10 30 ABEEHO N[NH+]=C(N)N[C@H]1CCN2CCC[C@@H]12 82955692 573327651 /nfs/dbraw/zinc/32/76/51/573327651.db2.gz DNNKHUHSBAORFO-BQBZGAKWSA-N 1 3 183.259 -0.999 10 30 ABEEHO N[NH+]=C(N)N[C@@H]1CCN2CCCC[C@@H]12 82955739 573327351 /nfs/dbraw/zinc/32/73/51/573327351.db2.gz NFLCZTBOUPQMIL-SFYZADRCSA-N 1 3 197.286 -0.609 10 30 ABEEHO N[NH+]=C(N)N1CC[C@@H](N2CCCC2)C1 82955873 573327388 /nfs/dbraw/zinc/32/73/88/573327388.db2.gz BXHPIENYTTXTEU-MRVPVSSYSA-N 1 3 197.286 -0.655 10 30 ABEEHO N[NH+]=C(N)N1CC[C@H](N2CCCC2)C1 82955874 573327622 /nfs/dbraw/zinc/32/76/22/573327622.db2.gz BXHPIENYTTXTEU-QMMMGPOBSA-N 1 3 197.286 -0.655 10 30 ABEEHO CN1CC[C@@H](CN(C)C(N)=[NH+]N)C1 82955895 573330190 /nfs/dbraw/zinc/33/01/90/573330190.db2.gz DJGIONPYXCWLTH-SSDOTTSWSA-N 1 3 185.275 -0.942 10 30 ABEEHO C[C@H]1CN(C(N)=[NH+]N)C[C@@H]1N(C)C 124231387 573377687 /nfs/dbraw/zinc/37/76/87/573377687.db2.gz YDAUGBWRHXYIBZ-BQBZGAKWSA-N 1 3 185.275 -0.943 10 30 ABEEHO C[C@@H]1CN(C(N)=[NH+]N)C[C@H]1N(C)C 124231484 573377907 /nfs/dbraw/zinc/37/79/07/573377907.db2.gz YDAUGBWRHXYIBZ-RNFRBKRXSA-N 1 3 185.275 -0.943 10 30 ABEEHO C[C@H]1CN(C(N)=[NH+]N)C[C@H]1N(C)C 124231671 573378135 /nfs/dbraw/zinc/37/81/35/573378135.db2.gz YDAUGBWRHXYIBZ-NKWVEPMBSA-N 1 3 185.275 -0.943 10 30 ABEEHO C[C@@H]1CN(C(N)=[NH+]N)C[C@@H]1N(C)C 124231222 573378177 /nfs/dbraw/zinc/37/81/77/573378177.db2.gz YDAUGBWRHXYIBZ-RQJHMYQMSA-N 1 3 185.275 -0.943 10 30 ABEEHO NCC#C[C@@H]1CCC[NH2+]C1 258340874 573400702 /nfs/dbraw/zinc/40/07/02/573400702.db2.gz XTVVNIVCUMVGDT-MRVPVSSYSA-N 1 3 138.214 -0.052 10 30 ABEEHO NCC#C[C@H]1CCC[NH2+]C1 258340877 573403983 /nfs/dbraw/zinc/40/39/83/573403983.db2.gz XTVVNIVCUMVGDT-QMMMGPOBSA-N 1 3 138.214 -0.052 10 30 ABEEHO N#CC[C@H]1C[NH2+]CC[C@@H]1N 258649778 573426073 /nfs/dbraw/zinc/42/60/73/573426073.db2.gz ZKFRTSFIHNPAFD-BQBZGAKWSA-N 1 3 139.202 -0.163 10 30 ABEEHO N#CC[C@@H]1C[NH2+]CC[C@H]1N 258649792 573429361 /nfs/dbraw/zinc/42/93/61/573429361.db2.gz ZKFRTSFIHNPAFD-RNFRBKRXSA-N 1 3 139.202 -0.163 10 30 ABEEHO N[C@@H](C=O)CCCC[NH3+] 78341996 573433995 /nfs/dbraw/zinc/43/39/95/573433995.db2.gz YUZOKOFJOOANSW-ZCFIWIBFSA-N 1 3 130.191 -0.358 10 30 ABEEHO C[C@H]([NH2+]CC#CCN)[C@@H]1CCOC1 717426975 573452881 /nfs/dbraw/zinc/45/28/81/573452881.db2.gz OEZVINNZSJMMOY-VHSXEESVSA-N 1 3 182.267 -0.037 10 30 ABEEHO C[C@H]([NH2+]CC#CCN)[C@H]1CCOC1 717426973 573454467 /nfs/dbraw/zinc/45/44/67/573454467.db2.gz OEZVINNZSJMMOY-UWVGGRQHSA-N 1 3 182.267 -0.037 10 30 ABEEHO CC[C@H]1CN(CC#CC[NH3+])CCN1C 717448915 573480006 /nfs/dbraw/zinc/48/00/06/573480006.db2.gz NOUICWPTCCMUKT-NSHDSACASA-N 1 3 195.310 -0.026 10 30 ABEEHO C[C@H]1CN(CC#CCN)C[C@@H]1[NH+](C)C 717457302 573497678 /nfs/dbraw/zinc/49/76/78/573497678.db2.gz QEWYOCBIXQAHND-QWRGUYRKSA-N 1 3 195.310 -0.170 10 30 ABEEHO C[C@H]1CN(CC#CCN)C[C@H]1[NH+](C)C 717457303 573498544 /nfs/dbraw/zinc/49/85/44/573498544.db2.gz QEWYOCBIXQAHND-WDEREUQCSA-N 1 3 195.310 -0.170 10 30 ABEEHO [NH3+]CC#CCNC[C@H]1CCCO1 717457145 573498825 /nfs/dbraw/zinc/49/88/25/573498825.db2.gz OTJTYBRMIRHKKG-SECBINFHSA-N 1 3 168.240 -0.283 10 30 ABEEHO CN1CCC[C@H](C[NH2+]CC#CCO)C1 717460306 573513496 /nfs/dbraw/zinc/51/34/96/573513496.db2.gz QYJPDHRJGJGRIY-LLVKDONJSA-N 1 3 196.294 -0.087 10 30 ABEEHO C#CCN(C)CCOCC[NH3+] 130305719 573539459 /nfs/dbraw/zinc/53/94/59/573539459.db2.gz ARGYRVVLEWNADF-UHFFFAOYSA-N 1 3 156.229 -0.473 10 30 ABEEHO COCC1CC([NH2+]CC#CCN)C1 717479741 573557576 /nfs/dbraw/zinc/55/75/76/573557576.db2.gz QQPMSQSTHSWAGG-UHFFFAOYSA-N 1 3 182.267 -0.037 10 30 ABEEHO NCC(C[NH3+])[C@H](S)CS 224355535 573571866 /nfs/dbraw/zinc/57/18/66/573571866.db2.gz DTLIKRGYWGJUEG-RXMQYKEDSA-N 1 3 166.315 -0.252 10 30 ABEEHO NCC(C[NH3+])[C@@H](S)CS 224355589 573574390 /nfs/dbraw/zinc/57/43/90/573574390.db2.gz DTLIKRGYWGJUEG-YFKPBYRVSA-N 1 3 166.315 -0.252 10 30 ABEEHO C=C[C@H]([NH3+])[C@H](C)N 145267435 573575700 /nfs/dbraw/zinc/57/57/00/573575700.db2.gz LBOVESRAUDMKSH-WHFBIAKZSA-N 1 3 100.165 -0.153 10 30 ABEEHO C#CC[C@@H](N)C(=O)NCCC[NH+](C)C 126706083 573640017 /nfs/dbraw/zinc/64/00/17/573640017.db2.gz CKEDGGLRJJSRMI-SECBINFHSA-N 1 3 197.282 -0.595 10 30 ABEEHO C#C[C@H](C)O/N=C(\CN)C[NH3+] 238463425 573644884 /nfs/dbraw/zinc/64/48/84/573644884.db2.gz SCUQJZZQSSEJFY-LURJTMIESA-N 1 3 155.201 -0.702 10 30 ABEEHO C#C[C@H](C)O/N=C(/CN)C[NH3+] 238463425 573644889 /nfs/dbraw/zinc/64/48/89/573644889.db2.gz SCUQJZZQSSEJFY-LURJTMIESA-N 1 3 155.201 -0.702 10 30 ABEEHO C[C@H]1CN2CCC[C@@H]2CN1C(N)=[NH+]N 86932821 573700537 /nfs/dbraw/zinc/70/05/37/573700537.db2.gz GOFSUPCVONXHPX-JGVFFNPUSA-N 1 3 197.286 -0.657 10 30 ABEEHO CC#CCCN1CCNCC[NH2+]CC1 238030058 573719721 /nfs/dbraw/zinc/71/97/21/573719721.db2.gz KAGCWEHWQFQQGL-UHFFFAOYSA-N 1 3 195.310 -0.105 10 30 ABEEHO NCC#C[C@@H]1CC[NH2+]C1 258107039 573729541 /nfs/dbraw/zinc/72/95/41/573729541.db2.gz HKWLZZPBTUFOCH-SSDOTTSWSA-N 1 3 124.187 -0.442 10 30 ABEEHO N[C@@H](CS)[C@@H]1CC[NH2+]C1 258103554 573741000 /nfs/dbraw/zinc/74/10/00/573741000.db2.gz KMBNSISHPXHXLG-RITPCOANSA-N 1 3 146.259 -0.147 10 30 ABEEHO N[C@H](CS)[C@@H]1CC[NH2+]C1 258103551 573740196 /nfs/dbraw/zinc/74/01/96/573740196.db2.gz KMBNSISHPXHXLG-PHDIDXHHSA-N 1 3 146.259 -0.147 10 30 ABEEHO N[C@@H](CS)[C@H]1CC[NH2+]C1 258103558 573741084 /nfs/dbraw/zinc/74/10/84/573741084.db2.gz KMBNSISHPXHXLG-WDSKDSINSA-N 1 3 146.259 -0.147 10 30 ABEEHO N[C@H](CS)[C@H]1CC[NH2+]C1 258103549 573743900 /nfs/dbraw/zinc/74/39/00/573743900.db2.gz KMBNSISHPXHXLG-NTSWFWBYSA-N 1 3 146.259 -0.147 10 30 ABEEHO NC1(C#CC2([NH3+])CC2)CC1 238553259 573882449 /nfs/dbraw/zinc/88/24/49/573882449.db2.gz JCVAVCZJDMKDPB-UHFFFAOYSA-N 1 3 136.198 -0.028 10 30 ABEEHO C#CC[NH2+]C[C@H](C)N1CC(N(C)C)C1 394411342 573929927 /nfs/dbraw/zinc/92/99/27/573929927.db2.gz HIACUHVVQRDRLW-JTQLQIEISA-N 1 3 195.310 -0.157 10 30 ABEEHO N#Cc1ccnc(NC(CN)C[NH3+])c1 306830613 573935416 /nfs/dbraw/zinc/93/54/16/573935416.db2.gz LOEZVOOIOWUHLX-UHFFFAOYSA-N 1 3 191.238 -0.349 10 30 ABEEHO N#Cc1cnnc(NC(CN)C[NH3+])c1 306845562 573945324 /nfs/dbraw/zinc/94/53/24/573945324.db2.gz GWVNCVDWQWGKRW-UHFFFAOYSA-N 1 3 192.226 -0.954 10 30 ABEEHO C=CC[NH2+]CCC(=O)NCCN(C)C 242944785 573949830 /nfs/dbraw/zinc/94/98/30/573949830.db2.gz HDPDQTMQSPTKBE-UHFFFAOYSA-N 1 3 199.298 -0.170 10 30 ABEEHO N#CCCCN1CC[C@H](C[NH3+])[C@@H](O)C1 238557407 573957016 /nfs/dbraw/zinc/95/70/16/573957016.db2.gz YACHLSJKHXFZOQ-ZJUUUORDSA-N 1 3 197.282 -0.068 10 30 ABEEHO C=CC[C@@H](N)C(=O)N1CCC[NH2+]CC1 128252664 574042764 /nfs/dbraw/zinc/04/27/64/574042764.db2.gz KEZCDDWFDMXNRI-SECBINFHSA-N 1 3 197.282 -0.288 10 30 ABEEHO