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(C)CNC(=O)N[C@H]1CC[NH2+]C1 334934431 533515336 /nfs/dbraw/zinc/51/53/36/533515336.db2.gz CCPGFKOACZDDAR-QMMMGPOBSA-N 1 0 183.255 0.224 20 30 ACEDRO C=CCCCC(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 309618361 534664758 /nfs/dbraw/zinc/66/47/58/534664758.db2.gz GBAVSRXRXUMJLV-JZYVYDRUSA-N 1 0 194.278 0.677 20 30 ACEDRO CC#CCNC(=O)N[C@@H]1CCC[NH2+]C1 335300878 534713551 /nfs/dbraw/zinc/71/35/51/534713551.db2.gz NWSIZVVQTOMPGE-SECBINFHSA-N 1 0 195.266 0.061 20 30 ACEDRO C=CCN1CC[NH2+][C@H](C)C1 71495305 534849305 /nfs/dbraw/zinc/84/93/05/534849305.db2.gz TXSJQDAXVZMHKK-MRVPVSSYSA-N 1 0 140.230 0.466 20 30 ACEDRO C=CC[N@H+]1CC[C@@H](C)C[C@@H]1C(N)=O 306983384 534849993 /nfs/dbraw/zinc/84/99/93/534849993.db2.gz KLURYZJFCBGFEN-RKDXNWHRSA-N 1 0 182.267 0.758 20 30 ACEDRO C=CCN1C[C@H](C)[NH2+][C@H](C)C1 70077266 534853052 /nfs/dbraw/zinc/85/30/52/534853052.db2.gz YQBHWMRQZVBSLC-DTORHVGOSA-N 1 0 154.257 0.855 20 30 ACEDRO C[NH+](C)C[C@@H]1CCN(CC#N)C1 261147945 535944788 /nfs/dbraw/zinc/94/47/88/535944788.db2.gz QQUMRUCVSWYHDQ-VIFPVBQESA-N 1 0 167.256 0.393 20 30 ACEDRO C[NH+](C)[C@H]1CCCN(CCC#N)C1 82681507 536136144 /nfs/dbraw/zinc/13/61/44/536136144.db2.gz UMCSMONZYWBMPY-JTQLQIEISA-N 1 0 181.283 0.926 20 30 ACEDRO C=CCNC(=O)[C@H](C)[NH2+]CC 20314300 537784191 /nfs/dbraw/zinc/78/41/91/537784191.db2.gz QZWBDBOOMDAJRD-ZETCQYMHSA-N 1 0 156.229 0.287 20 30 ACEDRO C=CCNC(=O)[C@@H](C)[NH2+]CC 20314305 537784576 /nfs/dbraw/zinc/78/45/76/537784576.db2.gz QZWBDBOOMDAJRD-SSDOTTSWSA-N 1 0 156.229 0.287 20 30 ACEDRO C#C[C@H](C)[NH2+]CC 78731224 537875314 /nfs/dbraw/zinc/87/53/14/537875314.db2.gz QLRHZFZGPBVQQS-LURJTMIESA-N 1 0 97.161 0.618 20 30 ACEDRO C#C[C@@H](C)[NH2+]CC 78731232 537876721 /nfs/dbraw/zinc/87/67/21/537876721.db2.gz QLRHZFZGPBVQQS-ZCFIWIBFSA-N 1 0 97.161 0.618 20 30 ACEDRO C#C[C@@H]([NH3+])CC(C)C 78724880 537877838 /nfs/dbraw/zinc/87/78/38/537877838.db2.gz KMCJPSCNDXXAQJ-SSDOTTSWSA-N 1 0 111.188 0.993 20 30 ACEDRO C#C[C@H]([NH3+])CC(C)C 78724882 537878926 /nfs/dbraw/zinc/87/89/26/537878926.db2.gz KMCJPSCNDXXAQJ-ZETCQYMHSA-N 1 0 111.188 0.993 20 30 ACEDRO C#CCN1CCC[C@@H]([NH+](C)C)C1 82687101 537884882 /nfs/dbraw/zinc/88/48/82/537884882.db2.gz ZCJQEMAGWZTRTI-SNVBAGLBSA-N 1 0 166.268 0.646 20 30 ACEDRO C[C@@H](S)CC[NH3+] 82631288 537885502 /nfs/dbraw/zinc/88/55/02/537885502.db2.gz IYQCIIHCHIGMLJ-SCSAIBSYSA-N 1 0 105.206 0.654 20 30 ACEDRO C[C@H](S)CC[NH3+] 82631287 537885636 /nfs/dbraw/zinc/88/56/36/537885636.db2.gz IYQCIIHCHIGMLJ-BYPYZUCNSA-N 1 0 105.206 0.654 20 30 ACEDRO C#CCN1CCC[C@H]([NH+](C)C)C1 82687102 537886984 /nfs/dbraw/zinc/88/69/84/537886984.db2.gz ZCJQEMAGWZTRTI-JTQLQIEISA-N 1 0 166.268 0.646 20 30 ACEDRO C#C[C@@H]([NH3+])[C@@H](C)CC 83947197 537905508 /nfs/dbraw/zinc/90/55/08/537905508.db2.gz VOCRJRSSMUVEOT-NKWVEPMBSA-N 1 0 111.188 0.993 20 30 ACEDRO C#C[C@H]([NH3+])[C@H](C)CC 83947198 537905800 /nfs/dbraw/zinc/90/58/00/537905800.db2.gz VOCRJRSSMUVEOT-RQJHMYQMSA-N 1 0 111.188 0.993 20 30 ACEDRO C#C[C@@H]([NH3+])CSC 83946846 537905811 /nfs/dbraw/zinc/90/58/11/537905811.db2.gz GILJRZJVARHRJU-RXMQYKEDSA-N 1 0 115.201 0.310 20 30 ACEDRO C#C[C@H]([NH3+])[C@@H](C)CC 83947199 537905872 /nfs/dbraw/zinc/90/58/72/537905872.db2.gz VOCRJRSSMUVEOT-BQBZGAKWSA-N 1 0 111.188 0.993 20 30 ACEDRO C#C[C@@H]([NH3+])C1CCC1 83947434 537905935 /nfs/dbraw/zinc/90/59/35/537905935.db2.gz DGDPNQUTOGWWCW-SSDOTTSWSA-N 1 0 109.172 0.747 20 30 ACEDRO C#C[C@H]([NH3+])C1CCC1 83947433 537906643 /nfs/dbraw/zinc/90/66/43/537906643.db2.gz DGDPNQUTOGWWCW-ZETCQYMHSA-N 1 0 109.172 0.747 20 30 ACEDRO C#C[C@@H]([NH3+])[C@H](C)CC 83947196 537907279 /nfs/dbraw/zinc/90/72/79/537907279.db2.gz VOCRJRSSMUVEOT-RNFRBKRXSA-N 1 0 111.188 0.993 20 30 ACEDRO C#CC(C)(C)[NH+]1CCN(C)CC1 83859668 537907888 /nfs/dbraw/zinc/90/78/88/537907888.db2.gz CTVYSEDYAHPYHT-UHFFFAOYSA-N 1 0 166.268 0.646 20 30 ACEDRO C#C[C@H]([NH3+])CSC 83946847 537908035 /nfs/dbraw/zinc/90/80/35/537908035.db2.gz GILJRZJVARHRJU-YFKPBYRVSA-N 1 0 115.201 0.310 20 30 ACEDRO C[C@@H]1CCC[C@@](C[NH3+])([C@H](O)C=O)C1 85925141 537925467 /nfs/dbraw/zinc/92/54/67/537925467.db2.gz BHZXNEDZQITCGH-OPRDCNLKSA-N 1 0 185.267 0.701 20 30 ACEDRO C[C@@H]1CCC[C@](C[NH3+])([C@H](O)C=O)C1 85925155 537926038 /nfs/dbraw/zinc/92/60/38/537926038.db2.gz BHZXNEDZQITCGH-BBBLOLIVSA-N 1 0 185.267 0.701 20 30 ACEDRO C[C@@H]1CC[C@](C[NH3+])([C@](C)(O)C=O)C1 85925899 537926205 /nfs/dbraw/zinc/92/62/05/537926205.db2.gz MZWGCHJYGSGBSA-BBBLOLIVSA-N 1 0 185.267 0.701 20 30 ACEDRO [NH3+]CC1([C@@H](O)C=O)CCCCCC1 85925070 537926355 /nfs/dbraw/zinc/92/63/55/537926355.db2.gz KFGSHTNMCPIDGT-VIFPVBQESA-N 1 0 185.267 0.846 20 30 ACEDRO C[C@](O)(C=O)C1(C[NH3+])CCCC1 85925757 537926417 /nfs/dbraw/zinc/92/64/17/537926417.db2.gz LEZJOSWRGNXDME-QMMMGPOBSA-N 1 0 171.240 0.455 20 30 ACEDRO [NH3+]CC1([C@@H](O)C=O)CCCCC1 85924934 537926677 /nfs/dbraw/zinc/92/66/77/537926677.db2.gz DQZLWAMGXJBBOY-QMMMGPOBSA-N 1 0 171.240 0.455 20 30 ACEDRO [NH3+]CC1([C@@H](O)C=O)CCCC1 85924899 537926907 /nfs/dbraw/zinc/92/69/07/537926907.db2.gz TVPPOVJYCQGZQV-ZETCQYMHSA-N 1 0 157.213 0.065 20 30 ACEDRO C[C@@H]1CC[C@@](C[NH3+])([C@](C)(O)C=O)C1 85925887 537927002 /nfs/dbraw/zinc/92/70/02/537927002.db2.gz MZWGCHJYGSGBSA-OPRDCNLKSA-N 1 0 185.267 0.701 20 30 ACEDRO CC[C@](C)(C[NH3+])[C@@](C)(O)C=O 85925807 537927343 /nfs/dbraw/zinc/92/73/43/537927343.db2.gz OTPGJMGNYNWXAE-SFYZADRCSA-N 1 0 159.229 0.311 20 30 ACEDRO [NH3+]CC1([C@H](O)C=O)CCCC1 85924892 537927365 /nfs/dbraw/zinc/92/73/65/537927365.db2.gz TVPPOVJYCQGZQV-SSDOTTSWSA-N 1 0 157.213 0.065 20 30 ACEDRO C[C@](O)(C=O)C1(C[NH3+])CCCCC1 85925818 537927561 /nfs/dbraw/zinc/92/75/61/537927561.db2.gz BMECJFSZNVVOAV-VIFPVBQESA-N 1 0 185.267 0.846 20 30 ACEDRO CC[C@@](C)(C[NH3+])[C@@](C)(O)C=O 85925803 537927618 /nfs/dbraw/zinc/92/76/18/537927618.db2.gz OTPGJMGNYNWXAE-YUMQZZPRSA-N 1 0 159.229 0.311 20 30 ACEDRO C[C@@H]1CC[C@@](C[NH3+])([C@H](O)C=O)C1 85925048 537928044 /nfs/dbraw/zinc/92/80/44/537928044.db2.gz RDYHVNXCURBQAT-IWSPIJDZSA-N 1 0 171.240 0.311 20 30 ACEDRO C[C@@H]1CC[C@](C[NH3+])([C@H](O)C=O)C1 85925053 537928091 /nfs/dbraw/zinc/92/80/91/537928091.db2.gz RDYHVNXCURBQAT-HLTSFMKQSA-N 1 0 171.240 0.311 20 30 ACEDRO CC[C@](C)(C[NH3+])[C@](C)(O)C=O 85925799 537928106 /nfs/dbraw/zinc/92/81/06/537928106.db2.gz OTPGJMGNYNWXAE-HTQZYQBOSA-N 1 0 159.229 0.311 20 30 ACEDRO C[C@@](O)(C=O)C1(C[NH3+])CCC1 85926032 537928128 /nfs/dbraw/zinc/92/81/28/537928128.db2.gz CDHBKJUWZIGLRM-SSDOTTSWSA-N 1 0 157.213 0.065 20 30 ACEDRO CC(C)(C[NH3+])[C@](C)(O)CC=O 85925432 537928162 /nfs/dbraw/zinc/92/81/62/537928162.db2.gz QDWXRTMIDVHSFF-MRVPVSSYSA-N 1 0 159.229 0.311 20 30 ACEDRO CC[C@@](C)(C[NH3+])[C@](C)(O)C=O 85925796 537928224 /nfs/dbraw/zinc/92/82/24/537928224.db2.gz OTPGJMGNYNWXAE-JGVFFNPUSA-N 1 0 159.229 0.311 20 30 ACEDRO C[C@](O)(C=O)C1(C[NH3+])CCC1 85926037 537928554 /nfs/dbraw/zinc/92/85/54/537928554.db2.gz CDHBKJUWZIGLRM-ZETCQYMHSA-N 1 0 157.213 0.065 20 30 ACEDRO C[C@@](O)(C=O)C1(C[NH3+])CCCC1 85925753 537928796 /nfs/dbraw/zinc/92/87/96/537928796.db2.gz LEZJOSWRGNXDME-MRVPVSSYSA-N 1 0 171.240 0.455 20 30 ACEDRO C[C@@](O)(C=O)C1(C[NH3+])CCCCC1 85925811 537928917 /nfs/dbraw/zinc/92/89/17/537928917.db2.gz BMECJFSZNVVOAV-SECBINFHSA-N 1 0 185.267 0.846 20 30 ACEDRO CC(C)(C[NH3+])[C@@](C)(O)CC=O 85925434 537928998 /nfs/dbraw/zinc/92/89/98/537928998.db2.gz QDWXRTMIDVHSFF-QMMMGPOBSA-N 1 0 159.229 0.311 20 30 ACEDRO CC1CCC(C[NH3+])([C@@H](O)C=O)CC1 85925134 537929022 /nfs/dbraw/zinc/92/90/22/537929022.db2.gz GBTGIXMPAFRERS-KYHHOPLUSA-N 1 0 185.267 0.701 20 30 ACEDRO N#CCCCn1cc[nH+]c1N 104397016 537953142 /nfs/dbraw/zinc/95/31/42/537953142.db2.gz AIYDYBVKYKZQJV-UHFFFAOYSA-N 1 0 150.185 0.769 20 30 ACEDRO C#C[C@@H](C)C[NH2+]C 104693407 537955511 /nfs/dbraw/zinc/95/55/11/537955511.db2.gz COLHAGFIFRRGJH-ZCFIWIBFSA-N 1 0 97.161 0.475 20 30 ACEDRO C#CC(=O)C[C@@H]1CCC[NH2+]1 104706375 537955656 /nfs/dbraw/zinc/95/56/56/537955656.db2.gz AVLJSYAXROSKDL-ZETCQYMHSA-N 1 0 137.182 0.331 20 30 ACEDRO C#CC(=O)C[C@H]1CCC[NH2+]1 104706378 537955944 /nfs/dbraw/zinc/95/59/44/537955944.db2.gz AVLJSYAXROSKDL-SSDOTTSWSA-N 1 0 137.182 0.331 20 30 ACEDRO C#C[C@H](C)C[NH2+]C 104693409 537955967 /nfs/dbraw/zinc/95/59/67/537955967.db2.gz COLHAGFIFRRGJH-LURJTMIESA-N 1 0 97.161 0.475 20 30 ACEDRO C[NH2+]CC(=O)C1=CCCCO1 108283125 537961113 /nfs/dbraw/zinc/96/11/13/537961113.db2.gz JDSFHTHBKPJIIQ-UHFFFAOYSA-N 1 0 155.197 0.469 20 30 ACEDRO [NH3+]CC(=O)C1=CCCCO1 108281089 537962060 /nfs/dbraw/zinc/96/20/60/537962060.db2.gz LEIDUCYRVIGEGO-UHFFFAOYSA-N 1 0 141.170 0.209 20 30 ACEDRO C[NH2+]CC(=O)C1=CCCO1 108281092 537962792 /nfs/dbraw/zinc/96/27/92/537962792.db2.gz KHYTXXXTGGQMMF-UHFFFAOYSA-N 1 0 141.170 0.079 20 30 ACEDRO C=CCC(=O)[C@H]1CCC[NH2+]1 112980901 537965637 /nfs/dbraw/zinc/96/56/37/537965637.db2.gz QFEWAWHYYQCKNK-SSDOTTSWSA-N 1 0 139.198 0.884 20 30 ACEDRO C=CCC(=O)[C@@H]1CCC[NH2+]1 112980899 537965805 /nfs/dbraw/zinc/96/58/05/537965805.db2.gz QFEWAWHYYQCKNK-ZETCQYMHSA-N 1 0 139.198 0.884 20 30 ACEDRO C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1[NH3+] 117743165 537969743 /nfs/dbraw/zinc/96/97/43/537969743.db2.gz CFKHXFVQCSNGBE-SFYZADRCSA-N 1 0 181.239 0.096 20 30 ACEDRO [NH3+]CC1([C@H](O)C=O)CCCCCC1 117834996 537970138 /nfs/dbraw/zinc/97/01/38/537970138.db2.gz KFGSHTNMCPIDGT-SECBINFHSA-N 1 0 185.267 0.846 20 30 ACEDRO C[C@H]1CCN(C(=O)CC#N)C[C@@H]1[NH3+] 117743167 537970643 /nfs/dbraw/zinc/97/06/43/537970643.db2.gz CFKHXFVQCSNGBE-YUMQZZPRSA-N 1 0 181.239 0.096 20 30 ACEDRO C[C@H]1CCN(C(=O)CC#N)C[C@H]1[NH3+] 117743170 537971204 /nfs/dbraw/zinc/97/12/04/537971204.db2.gz CFKHXFVQCSNGBE-JGVFFNPUSA-N 1 0 181.239 0.096 20 30 ACEDRO C[C@@H]1CCN(C(=O)CC#N)C[C@H]1[NH3+] 117743169 537971836 /nfs/dbraw/zinc/97/18/36/537971836.db2.gz CFKHXFVQCSNGBE-HTQZYQBOSA-N 1 0 181.239 0.096 20 30 ACEDRO CC1CCC(C[NH3+])([C@H](O)C=O)CC1 117835045 537972380 /nfs/dbraw/zinc/97/23/80/537972380.db2.gz GBTGIXMPAFRERS-HWOCKDDLSA-N 1 0 185.267 0.701 20 30 ACEDRO [NH3+]CC1([C@H](O)C=O)CCCCC1 117834884 537972598 /nfs/dbraw/zinc/97/25/98/537972598.db2.gz DQZLWAMGXJBBOY-MRVPVSSYSA-N 1 0 171.240 0.455 20 30 ACEDRO C#CCC(=O)C[C@@H]([NH3+])C1CC1 122268004 537973934 /nfs/dbraw/zinc/97/39/34/537973934.db2.gz DRIYBSNGJKQJHA-SECBINFHSA-N 1 0 151.209 0.706 20 30 ACEDRO C=CC(=O)C[C@H]([NH3+])C1CC1 122305318 537974007 /nfs/dbraw/zinc/97/40/07/537974007.db2.gz FHBAISSFZFHYPC-QMMMGPOBSA-N 1 0 139.198 0.869 20 30 ACEDRO C#CCC(=O)C[C@H]([NH3+])C1CC1 122267822 537974358 /nfs/dbraw/zinc/97/43/58/537974358.db2.gz DRIYBSNGJKQJHA-VIFPVBQESA-N 1 0 151.209 0.706 20 30 ACEDRO C=CC(=O)C[C@@H]([NH3+])C1CC1 122305540 537974516 /nfs/dbraw/zinc/97/45/16/537974516.db2.gz FHBAISSFZFHYPC-MRVPVSSYSA-N 1 0 139.198 0.869 20 30 ACEDRO C=CCC(=O)[C@@H]1CSCC[NH2+]1 125769654 537976144 /nfs/dbraw/zinc/97/61/44/537976144.db2.gz SYIRXYPZKIHRJJ-ZETCQYMHSA-N 1 0 171.265 0.837 20 30 ACEDRO C=CC(=O)[C@@H]1CSCC[NH2+]1 124342490 537976595 /nfs/dbraw/zinc/97/65/95/537976595.db2.gz VPVGFAMXQILQAZ-LURJTMIESA-N 1 0 157.238 0.447 20 30 ACEDRO C=CC(=O)[C@@]1(C)CC[NH2+]C1 124139162 537976621 /nfs/dbraw/zinc/97/66/21/537976621.db2.gz OTYDOYCPCRXXAB-QMMMGPOBSA-N 1 0 139.198 0.741 20 30 ACEDRO C=CCC(=O)[C@H]1CSCC[NH2+]1 125769905 537976718 /nfs/dbraw/zinc/97/67/18/537976718.db2.gz SYIRXYPZKIHRJJ-SSDOTTSWSA-N 1 0 171.265 0.837 20 30 ACEDRO C=CCC(=O)[C@H]1COC[C@@H]1[NH3+] 124244192 537977014 /nfs/dbraw/zinc/97/70/14/537977014.db2.gz CJSRDFIFVPHABC-BQBZGAKWSA-N 1 0 155.197 0.105 20 30 ACEDRO C=CCC(=O)[C@@H]1COC[C@H]1[NH3+] 124244372 537977099 /nfs/dbraw/zinc/97/70/99/537977099.db2.gz CJSRDFIFVPHABC-RNFRBKRXSA-N 1 0 155.197 0.105 20 30 ACEDRO C=CC(=O)[C@H]1CSCC[NH2+]1 124342770 537978339 /nfs/dbraw/zinc/97/83/39/537978339.db2.gz VPVGFAMXQILQAZ-ZCFIWIBFSA-N 1 0 157.238 0.447 20 30 ACEDRO C=CCC(=O)[C@H]1COC[C@H]1[NH3+] 124244581 537978567 /nfs/dbraw/zinc/97/85/67/537978567.db2.gz 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/nfs/dbraw/zinc/87/01/38/757870138.db2.gz AZQHWOSGQOHRSF-UHFFFAOYSA-N 1 0 198.241 0.075 20 30 ACEDRO CC#CC[NH2+][C@@H](C)C[C@@H](C)NC(C)=O 1133436082 757870203 /nfs/dbraw/zinc/87/02/03/757870203.db2.gz GNCOXUYVHXZIPM-VHSXEESVSA-N 1 0 196.294 0.903 20 30 ACEDRO C#CC[NH2+][C@@H](C)C[C@H](C)NC(=O)CC 1133419636 757870379 /nfs/dbraw/zinc/87/03/79/757870379.db2.gz QMMWIXQFJGTSGS-UWVGGRQHSA-N 1 0 196.294 0.903 20 30 ACEDRO C#CC[NH2+]CCNC(=O)[C@@H]1CC12CC2 1134305887 757870719 /nfs/dbraw/zinc/87/07/19/757870719.db2.gz XVPLCJPWPXLGMA-VIFPVBQESA-N 1 0 192.262 0.126 20 30 ACEDRO C#CC[NH2+]CCNC(=O)[C@@H]1C[C@H]1CC 1134066288 757870730 /nfs/dbraw/zinc/87/07/30/757870730.db2.gz HUFCAERCQUMRGQ-NXEZZACHSA-N 1 0 194.278 0.372 20 30 ACEDRO C#CCC[NH2+][C@@H]1CN2CCC1CC2 69625421 573117814 /nfs/dbraw/zinc/11/78/14/573117814.db2.gz GJYQIJPTBYKVJQ-LLVKDONJSA-N 1 0 178.279 0.694 20 30 ACEDRO C#C[C@]1(C)CCC[NH2+]1 85698435 573117859 /nfs/dbraw/zinc/11/78/59/573117859.db2.gz ZQZMGGHFOQLPDL-SSDOTTSWSA-N 1 0 109.172 0.762 20 30 ACEDRO C#C[C@@H]([NH2+]CCOCC)[C@H]1CCCO1 308523371 573246667 /nfs/dbraw/zinc/24/66/67/573246667.db2.gz PYAJXQAKPKQFGU-GHMZBOCLSA-N 1 0 197.278 0.793 20 30 ACEDRO C#CC[NH2+]CC1CCN(C(C)=O)CC1 308537488 573281678 /nfs/dbraw/zinc/28/16/78/573281678.db2.gz SYWNJHXQQPDABH-UHFFFAOYSA-N 1 0 194.278 0.468 20 30 ACEDRO C=C[C@H](C)NC(=O)C[NH2+]CC(C)C 308541184 573290508 /nfs/dbraw/zinc/29/05/08/573290508.db2.gz JPDDQNYQVUOSMK-VIFPVBQESA-N 1 0 184.283 0.923 20 30 ACEDRO C[C@H](C#N)OCC[N@H+](C)[C@H]1CCOC1 308544450 573306184 /nfs/dbraw/zinc/30/61/84/573306184.db2.gz NQDBOKGNYKDNRO-ZJUUUORDSA-N 1 0 198.266 0.636 20 30 ACEDRO C#CCC[NH2+][C@@H](COC)[C@@H]1CCCO1 308543463 573308326 /nfs/dbraw/zinc/30/83/26/573308326.db2.gz VFXUQNCTRHPVPE-QWRGUYRKSA-N 1 0 197.278 0.793 20 30 ACEDRO C[C@@H](C#N)OCC[N@H+](C)[C@@H]1CCOC1 308544449 573308375 /nfs/dbraw/zinc/30/83/75/573308375.db2.gz NQDBOKGNYKDNRO-VHSXEESVSA-N 1 0 198.266 0.636 20 30 ACEDRO C#CCC[NH2+][C@@H](C#C)[C@H]1CCCO1 308353855 573344652 /nfs/dbraw/zinc/34/46/52/573344652.db2.gz ZXYGWXBIGYOKKF-WDEREUQCSA-N 1 0 177.247 0.780 20 30 ACEDRO C#CCC[NH2+][C@H](C#C)[C@@H]1CCCO1 308353852 573344976 /nfs/dbraw/zinc/34/49/76/573344976.db2.gz ZXYGWXBIGYOKKF-MNOVXSKESA-N 1 0 177.247 0.780 20 30 ACEDRO C[C@@H](C#N)OCC[N@H+](CCO)C1CC1 308556104 573345022 /nfs/dbraw/zinc/34/50/22/573345022.db2.gz SHZJHAGIKVBEAJ-VIFPVBQESA-N 1 0 198.266 0.372 20 30 ACEDRO C#CCC[NH2+][C@@H](C#C)[C@@H]1CCCO1 308353854 573345039 /nfs/dbraw/zinc/34/50/39/573345039.db2.gz ZXYGWXBIGYOKKF-QWRGUYRKSA-N 1 0 177.247 0.780 20 30 ACEDRO C=CCNC(=O)C[C@H]([NH3+])C1CC1 129750213 573358923 /nfs/dbraw/zinc/35/89/23/573358923.db2.gz XECGNXOOVYNOAF-QMMMGPOBSA-N 1 0 168.240 0.416 20 30 ACEDRO N#Cc1ccc(C[NH2+]CCCC[NH3+])o1 135559501 573359668 /nfs/dbraw/zinc/35/96/68/573359668.db2.gz TZVOLEVZKYVDKV-UHFFFAOYSA-N 1 0 193.250 0.980 20 30 ACEDRO C=CCOCCNc1cc[nH+]c(N)n1 308564122 573365546 /nfs/dbraw/zinc/36/55/46/573365546.db2.gz XOHJZYCFKPPSNK-UHFFFAOYSA-N 1 0 194.238 0.673 20 30 ACEDRO C#CCCC[N@@H+](C)[C@@H]1CCN(C)C1=O 690185504 573406166 /nfs/dbraw/zinc/40/61/66/573406166.db2.gz LWGHNBZXSGNJAE-SNVBAGLBSA-N 1 0 194.278 0.562 20 30 ACEDRO N/C(=N\O)[C@@H]([NH3+])C1CCCCC1 83119219 573407986 /nfs/dbraw/zinc/40/79/86/573407986.db2.gz UZTRFMDJGYFTDU-ZETCQYMHSA-N 1 0 171.244 0.640 20 30 ACEDRO N/C(=N\O)[C@@H]([NH3+])c1ccccc1 83119239 573412017 /nfs/dbraw/zinc/41/20/17/573412017.db2.gz ODVVJKFPWKUYTL-ZETCQYMHSA-N 1 0 165.196 0.433 20 30 ACEDRO C#CCN(C)C(=O)C[NH2+]C(C)(C)C 129986039 573414677 /nfs/dbraw/zinc/41/46/77/573414677.db2.gz ICYIINHIWMYSKJ-UHFFFAOYSA-N 1 0 182.267 0.466 20 30 ACEDRO CC1CCC([NH3+])(/C(N)=N/O)CC1 83119234 573414870 /nfs/dbraw/zinc/41/48/70/573414870.db2.gz ITOAJKMPKCLXIW-UHFFFAOYSA-N 1 0 171.244 0.640 20 30 ACEDRO CC[C@@H](C(=O)NCCC#N)[NH+](C)C 308387821 573418637 /nfs/dbraw/zinc/41/86/37/573418637.db2.gz YANSUVSNLCAFRO-QMMMGPOBSA-N 1 0 183.255 0.356 20 30 ACEDRO C#CCC[N@@H+](C)CCCOC 82494037 572029321 /nfs/dbraw/zinc/02/93/21/572029321.db2.gz HRCIPERINUNGAZ-UHFFFAOYSA-N 1 0 155.241 0.978 20 30 ACEDRO C#CCC[N@@H+](C)CC(=O)NCC 82493896 572029338 /nfs/dbraw/zinc/02/93/38/572029338.db2.gz RNFXWFLWGVKACE-UHFFFAOYSA-N 1 0 168.240 0.078 20 30 ACEDRO CC(=NNC(N)=[NH2+])c1cncc(F)c1 393668556 572333474 /nfs/dbraw/zinc/33/34/74/572333474.db2.gz PHGXRVYMDQITCH-UHFFFAOYSA-N 1 0 195.201 0.428 20 30 ACEDRO CN(C)C(=[NH+]CCCF)N(C)C 308396965 573513912 /nfs/dbraw/zinc/51/39/12/573513912.db2.gz FKEYUQXOGZYHSM-UHFFFAOYSA-N 1 0 175.251 0.825 20 30 ACEDRO CCN(C[C@@H](C)C#N)C(=O)[C@H](C)C[NH3+] 54341835 572680714 /nfs/dbraw/zinc/68/07/14/572680714.db2.gz QEWRGVCARNTNTJ-DTWKUNHWSA-N 1 0 197.282 0.589 20 30 ACEDRO C#CC[N@H+](CC)CCC1OCCO1 307750877 572795355 /nfs/dbraw/zinc/79/53/55/572795355.db2.gz LOHXDYBQWQJUKK-UHFFFAOYSA-N 1 0 183.251 0.705 20 30 ACEDRO C#CCCC[N@@H+](C)C1(CO)CC1 308143007 572838269 /nfs/dbraw/zinc/83/82/69/572838269.db2.gz IHGZHLYOOPCDKD-UHFFFAOYSA-N 1 0 167.252 0.857 20 30 ACEDRO C#CC[NH2+]CC(=O)NCC(CC)CC 130366416 573562972 /nfs/dbraw/zinc/56/29/72/573562972.db2.gz QBZQFGNUNRELMM-UHFFFAOYSA-N 1 0 196.294 0.762 20 30 ACEDRO C[C@@H](C1CC1)[N@H+](C)C[C@H](O)CC#N 308147055 572857074 /nfs/dbraw/zinc/85/70/74/572857074.db2.gz MGTLFNRGWRXWRI-WCBMZHEXSA-N 1 0 182.267 0.991 20 30 ACEDRO C#CC[NH2+]CC(=O)N[C@H](C)CC(C)C 86156737 572876130 /nfs/dbraw/zinc/87/61/30/572876130.db2.gz TXWVQXLZYZCUAF-SNVBAGLBSA-N 1 0 196.294 0.760 20 30 ACEDRO C[C@@H](O)CCCNC(=[NH2+])N(C)C 308170411 572890123 /nfs/dbraw/zinc/89/01/23/572890123.db2.gz BDFOYOALVZXKAQ-SSDOTTSWSA-N 1 0 173.260 0.024 20 30 ACEDRO C[C@H](O)CCCNC(=[NH2+])N(C)C 308170414 572890224 /nfs/dbraw/zinc/89/02/24/572890224.db2.gz BDFOYOALVZXKAQ-ZETCQYMHSA-N 1 0 173.260 0.024 20 30 ACEDRO C=CCNC(=[NH2+])N[C@@H]1C[C@H]1CC 308180049 572903669 /nfs/dbraw/zinc/90/36/69/572903669.db2.gz FVHOTZDUSLGFLO-HTQZYQBOSA-N 1 0 167.256 0.875 20 30 ACEDRO C=CC[N@H+]1CCC[C@H]1CNC(C)=O 80450336 573576735 /nfs/dbraw/zinc/57/67/35/573576735.db2.gz RNQUZKYMGGTFRU-JTQLQIEISA-N 1 0 182.267 0.773 20 30 ACEDRO C#CCC[N@H+]1CC[C@H](CC(N)=O)C1 308402114 573585630 /nfs/dbraw/zinc/58/56/30/573585630.db2.gz JEOSHWVLVYXOLP-SECBINFHSA-N 1 0 180.251 0.207 20 30 ACEDRO C#CC[NH2+]C(C)(C)CN1CCOCC1 308639763 573592105 /nfs/dbraw/zinc/59/21/05/573592105.db2.gz LHJVSBCIQPWNNW-UHFFFAOYSA-N 1 0 196.294 0.320 20 30 ACEDRO COC1(C=O)CC[NH+](C2CC2)CC1 257938686 573058059 /nfs/dbraw/zinc/05/80/59/573058059.db2.gz UQQBUCCDCQDYQZ-UHFFFAOYSA-N 1 0 183.251 0.829 20 30 ACEDRO C#CC(=O)N[C@H](C)C[NH+](CC)CC 308491882 573081386 /nfs/dbraw/zinc/08/13/86/573081386.db2.gz RPHYWPOGKWGFAX-SECBINFHSA-N 1 0 182.267 0.466 20 30 ACEDRO C#CCCCNC(=[NH2+])NCC 223881252 573092624 /nfs/dbraw/zinc/09/26/24/573092624.db2.gz KCHJXBYAZBQHTG-UHFFFAOYSA-N 1 0 153.229 0.534 20 30 ACEDRO C#CC[NH2+][C@@]1(CCOC)CCOC1 308272428 573128484 /nfs/dbraw/zinc/12/84/84/573128484.db2.gz SUQNSNIOFKMJGF-JTQLQIEISA-N 1 0 183.251 0.405 20 30 ACEDRO C#C[C@H]([NH2+]C[C@H](C)OC)[C@@H]1CCCO1 308505518 573154953 /nfs/dbraw/zinc/15/49/53/573154953.db2.gz ILVRBYBYBBUDFT-DCAQKATOSA-N 1 0 197.278 0.792 20 30 ACEDRO N#CCCC[N@@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 308291962 573170244 /nfs/dbraw/zinc/17/02/44/573170244.db2.gz LBLWZRZDXCLNIP-MYJAWHEDSA-N 1 0 180.251 0.460 20 30 ACEDRO C#CC[NH2+]CC(=O)N[C@H]1CC[C@H](C)C1 129098628 573228549 /nfs/dbraw/zinc/22/85/49/573228549.db2.gz IWCNGXVRDNCXEP-UWVGGRQHSA-N 1 0 194.278 0.514 20 30 ACEDRO C#CCCC[NH2+][C@H](C(N)=O)C(C)(C)C 308519521 573228856 /nfs/dbraw/zinc/22/88/56/573228856.db2.gz OEMQYEFARYWPOF-SECBINFHSA-N 1 0 196.294 0.889 20 30 ACEDRO C#CCC[N@@H+](C)[C@@]1(CO)CCOC1 308332953 573262401 /nfs/dbraw/zinc/26/24/01/573262401.db2.gz JSKNVWAGNNPOEF-SNVBAGLBSA-N 1 0 183.251 0.093 20 30 ACEDRO C#CCC[N@@H+](C)[C@]1(CO)CCOC1 308332951 573262996 /nfs/dbraw/zinc/26/29/96/573262996.db2.gz JSKNVWAGNNPOEF-JTQLQIEISA-N 1 0 183.251 0.093 20 30 ACEDRO C#CCNC(=O)C[C@@H]([NH3+])C(C)(C)C 129446294 573289708 /nfs/dbraw/zinc/28/97/08/573289708.db2.gz NSHIZLCBYNDTJU-MRVPVSSYSA-N 1 0 182.267 0.499 20 30 ACEDRO C=CCC[N@H+]1CC[C@@](C)(C(N)=O)C1 308338632 573336796 /nfs/dbraw/zinc/33/67/96/573336796.db2.gz PJTFHYCLULJXNM-SNVBAGLBSA-N 1 0 182.267 0.760 20 30 ACEDRO CCNC(=O)C[NH2+][C@@H]1CC[C@@H](C#N)C1 308566613 573380897 /nfs/dbraw/zinc/38/08/97/573380897.db2.gz AUJNTUNBNYTPGU-RKDXNWHRSA-N 1 0 195.266 0.404 20 30 ACEDRO C=CCCCC(=O)NCC1C[NH2+]C1 308890114 573390418 /nfs/dbraw/zinc/39/04/18/573390418.db2.gz WDCDTIGELHQOJY-UHFFFAOYSA-N 1 0 182.267 0.678 20 30 ACEDRO CCCC[C@H]([NH3+])C(=O)N[C@H](C)CC#N 50392526 573409376 /nfs/dbraw/zinc/40/93/76/573409376.db2.gz AKOHBVXTPYYYGC-BDAKNGLRSA-N 1 0 197.282 0.922 20 30 ACEDRO C=CCNC(=[NH2+])NC[C@@H](C)C#N 308385873 573409434 /nfs/dbraw/zinc/40/94/34/573409434.db2.gz UIIRFIKVUNIDFS-ZETCQYMHSA-N 1 0 166.228 0.236 20 30 ACEDRO CCCC[C@H]([NH3+])C(=O)N[C@@H](C)CC#N 50392522 573410427 /nfs/dbraw/zinc/41/04/27/573410427.db2.gz AKOHBVXTPYYYGC-IUCAKERBSA-N 1 0 197.282 0.922 20 30 ACEDRO C#CCSCC[NH2+][C@H](C)COC 129984427 573417627 /nfs/dbraw/zinc/41/76/27/573417627.db2.gz WZQQZKWIQQUSHH-SECBINFHSA-N 1 0 187.308 0.977 20 30 ACEDRO CCCCNN=Cc1cnc(N)nc1 308579183 573417802 /nfs/dbraw/zinc/41/78/02/573417802.db2.gz OETSBSNVUNAZGE-UHFFFAOYSA-N 1 0 193.254 0.782 20 30 ACEDRO C[C@@H](O)C[N@H+](C)CCO[C@H](C)C#N 308381859 573421637 /nfs/dbraw/zinc/42/16/37/573421637.db2.gz QWCQKYUCRIOQFL-RKDXNWHRSA-N 1 0 186.255 0.228 20 30 ACEDRO C[C@@H](C#N)OCC[N@@H+](C)C[C@@H](C)O 308381857 573421841 /nfs/dbraw/zinc/42/18/41/573421841.db2.gz QWCQKYUCRIOQFL-BDAKNGLRSA-N 1 0 186.255 0.228 20 30 ACEDRO C#CC[NH2+][C@H](C)Cn1cccn1 50522086 573445303 /nfs/dbraw/zinc/44/53/03/573445303.db2.gz NVJACRBEWVYZAU-SECBINFHSA-N 1 0 163.224 0.494 20 30 ACEDRO C#CCC[NH2+][C@@H]1CCOC[C@@H]1OCC 308611918 573521919 /nfs/dbraw/zinc/52/19/19/573521919.db2.gz QYPFRYOMELZKFM-MNOVXSKESA-N 1 0 197.278 0.793 20 30 ACEDRO C#CCC[NH2+][C@@H]1CCOC[C@H]1OCC 308611917 573522317 /nfs/dbraw/zinc/52/23/17/573522317.db2.gz QYPFRYOMELZKFM-GHMZBOCLSA-N 1 0 197.278 0.793 20 30 ACEDRO C#CCC[NH2+][C@H]1CCOC[C@H]1OCC 308611920 573526716 /nfs/dbraw/zinc/52/67/16/573526716.db2.gz QYPFRYOMELZKFM-WDEREUQCSA-N 1 0 197.278 0.793 20 30 ACEDRO C=CCOCC[NH2+]Cc1cn(C)cn1 308614620 573542048 /nfs/dbraw/zinc/54/20/48/573542048.db2.gz PJGHRXXIKDLTPT-UHFFFAOYSA-N 1 0 195.266 0.712 20 30 ACEDRO C#CCC[NH2+][C@H](CC(=O)OC)C1CC1 308620182 573555936 /nfs/dbraw/zinc/55/59/36/573555936.db2.gz STCYBAZCDRXSHJ-SNVBAGLBSA-N 1 0 195.262 0.941 20 30 ACEDRO C#CCCC[N@@H+](C)[C@H]1CCNC1=O 308407353 573616591 /nfs/dbraw/zinc/61/65/91/573616591.db2.gz KEFKQRQZKAAMTK-VIFPVBQESA-N 1 0 180.251 0.220 20 30 ACEDRO CN(C(=[NH2+])NCCC#N)C1CC1 308407525 573617212 /nfs/dbraw/zinc/61/72/12/573617212.db2.gz MPNIHYZHXLYYSC-UHFFFAOYSA-N 1 0 166.228 0.309 20 30 ACEDRO CN(C)C(=[NH2+])NCCCCCO 308408176 573625295 /nfs/dbraw/zinc/62/52/95/573625295.db2.gz MYLMAZBLGMBPBD-UHFFFAOYSA-N 1 0 173.260 0.025 20 30 ACEDRO C[C@H]([NH3+])c1ccc(C#N)nc1 82408863 573630476 /nfs/dbraw/zinc/63/04/76/573630476.db2.gz ZGGVGCJVSCMOAS-LURJTMIESA-N 1 0 147.181 0.973 20 30 ACEDRO CN(C)C(=[NH+]CC1CC1)N(C)C 308415143 573675814 /nfs/dbraw/zinc/67/58/14/573675814.db2.gz QKGBNCZGJKXATR-UHFFFAOYSA-N 1 0 169.272 0.876 20 30 ACEDRO C#CCCC[N@H+]1CC[C@](F)(CO)C1 308413527 573676086 /nfs/dbraw/zinc/67/60/86/573676086.db2.gz PMLVTESQCUVUGJ-SNVBAGLBSA-N 1 0 185.242 0.806 20 30 ACEDRO C=CCC[NH2+]C1(C(N)=O)CCCC1 308413575 573678707 /nfs/dbraw/zinc/67/87/07/573678707.db2.gz PPXDIVJOIZAULH-UHFFFAOYSA-N 1 0 182.267 0.950 20 30 ACEDRO C#CCCC[N@H+]1CC[C@@](F)(CO)C1 308413525 573678856 /nfs/dbraw/zinc/67/88/56/573678856.db2.gz PMLVTESQCUVUGJ-JTQLQIEISA-N 1 0 185.242 0.806 20 30 ACEDRO Cn1cnc(C[NH2+]CCCC#N)c1 308420092 573685383 /nfs/dbraw/zinc/68/53/83/573685383.db2.gz SKXGNVVNHORXDH-UHFFFAOYSA-N 1 0 178.239 0.813 20 30 ACEDRO C#CC(=O)NCCC[NH+]1CCCC1 393547972 573685784 /nfs/dbraw/zinc/68/57/84/573685784.db2.gz 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QRVSMHNZFCUECV-UHFFFAOYSA-N 1 0 194.278 0.609 20 30 ACEDRO C#CC(=O)N[C@H]1CCC[C@H]([NH+](C)C)C1 715523927 674022474 /nfs/dbraw/zinc/02/24/74/674022474.db2.gz VBFFAPSWMJRNHB-UWVGGRQHSA-N 1 0 194.278 0.609 20 30 ACEDRO C#CCCC[NH2+][C@H](C)c1cn(C)nn1 715875525 674023064 /nfs/dbraw/zinc/02/30/64/674023064.db2.gz FJVPPCZNEXKJLK-SECBINFHSA-N 1 0 192.266 0.879 20 30 ACEDRO C#CCCC[NH2+][C@@H](C)c1cn(C)nn1 715875527 674023116 /nfs/dbraw/zinc/02/31/16/674023116.db2.gz FJVPPCZNEXKJLK-VIFPVBQESA-N 1 0 192.266 0.879 20 30 ACEDRO C=C(Cl)C[NH2+][C@](C)(CO)COC 716887997 674026023 /nfs/dbraw/zinc/02/60/23/674026023.db2.gz VALOMXOKFCWCIQ-MRVPVSSYSA-N 1 0 193.674 0.726 20 30 ACEDRO C=C(Cl)C[NH2+][C@@](C)(CO)COC 716888000 674026155 /nfs/dbraw/zinc/02/61/55/674026155.db2.gz VALOMXOKFCWCIQ-QMMMGPOBSA-N 1 0 193.674 0.726 20 30 ACEDRO C[C@@H](C[NH+](C)C)NC(=O)NCCC#N 807184264 674027381 /nfs/dbraw/zinc/02/73/81/674027381.db2.gz NXKHXSPLJBZGAB-QMMMGPOBSA-N 1 0 198.270 0.149 20 30 ACEDRO C#CCC[N@H+]1CCOC[C@@H]1CCOC 812886709 674028189 /nfs/dbraw/zinc/02/81/89/674028189.db2.gz MXSBIQYEMMDESO-NSHDSACASA-N 1 0 197.278 0.747 20 30 ACEDRO C#CCC[N@H+]1CCOC[C@H]1CCOC 812886708 674028228 /nfs/dbraw/zinc/02/82/28/674028228.db2.gz MXSBIQYEMMDESO-LLVKDONJSA-N 1 0 197.278 0.747 20 30 ACEDRO CC#CC[N@@H+](C)CCC(=O)N(C)OC 815281773 674028575 /nfs/dbraw/zinc/02/85/75/674028575.db2.gz NRNYUNPVZBKRRS-UHFFFAOYSA-N 1 0 198.266 0.351 20 30 ACEDRO C=CCCNC(=O)C[NH+]1CCCC1 824424068 674030615 /nfs/dbraw/zinc/03/06/15/674030615.db2.gz XJBBWIFVJMWLLA-UHFFFAOYSA-N 1 0 182.267 0.775 20 30 ACEDRO C#CCCCNC(=O)C1([NH+](C)C)CC1 828990571 674032365 /nfs/dbraw/zinc/03/23/65/674032365.db2.gz JIQNNGFUSFJAKG-UHFFFAOYSA-N 1 0 194.278 0.610 20 30 ACEDRO C#C[C@H](C)[N@@H+](C)CCCC(=O)NC 846880747 674036357 /nfs/dbraw/zinc/03/63/57/674036357.db2.gz YGTMTKPMOATTHQ-VIFPVBQESA-N 1 0 182.267 0.466 20 30 ACEDRO C#CCCOC(=O)NC[C@H](C)[NH+](C)C 859180658 674040302 /nfs/dbraw/zinc/04/03/02/674040302.db2.gz LSTZFBVXFOPSOI-VIFPVBQESA-N 1 0 198.266 0.686 20 30 ACEDRO C#CC[NH2+]CC(=O)NCCCC1CC1 157311303 1169259522 /nfs/dbraw/zinc/25/95/22/1169259522.db2.gz DUHXWUFYINOUGT-UHFFFAOYSA-N 1 0 194.278 0.516 20 30 ACEDRO C=C(C)C[NH2+]CCS(=O)(=O)CC 160360050 1169259834 /nfs/dbraw/zinc/25/98/34/1169259834.db2.gz FVFPDZQVQGOMBB-UHFFFAOYSA-N 1 0 191.296 0.587 20 30 ACEDRO C#CC[C@H](CO)[NH2+]C1CCOCC1 717747230 674049013 /nfs/dbraw/zinc/04/90/13/674049013.db2.gz CFUORPLXPPCWQW-SNVBAGLBSA-N 1 0 183.251 0.139 20 30 ACEDRO CC(C)(C)C#CC(=O)N1CC[C@H]([NH3+])C1 876516754 674042159 /nfs/dbraw/zinc/04/21/59/674042159.db2.gz FJRYGBOOWCQKQC-VIFPVBQESA-N 1 0 194.278 0.596 20 30 ACEDRO O=C(C#CC1CC1)N[C@H]1CCC[NH2+]C1 876508414 674042178 /nfs/dbraw/zinc/04/21/78/674042178.db2.gz MHNVFYXMTHTBFT-JTQLQIEISA-N 1 0 192.262 0.268 20 30 ACEDRO CC(C)(C)C#CC(=O)N[C@H]1CC[NH2+]C1 876509306 674042212 /nfs/dbraw/zinc/04/22/12/674042212.db2.gz BAZQLBFVTLPTAK-VIFPVBQESA-N 1 0 194.278 0.514 20 30 ACEDRO [NH3+]C[C@H]1CCN(C(=O)C#CC2CC2)C1 876517542 674042263 /nfs/dbraw/zinc/04/22/63/674042263.db2.gz UVCHSIHFQWYLBE-SNVBAGLBSA-N 1 0 192.262 0.207 20 30 ACEDRO C#CC[N@@H+](CC)C[C@@]1(OC)CCOC1 876639624 674042276 /nfs/dbraw/zinc/04/22/76/674042276.db2.gz SUYLRPQELQRXIO-NSHDSACASA-N 1 0 197.278 0.747 20 30 ACEDRO CC[NH2+]CCCNC(=O)C#CC1CC1 876509016 674042306 /nfs/dbraw/zinc/04/23/06/674042306.db2.gz FMWNRGUPLKIDLN-UHFFFAOYSA-N 1 0 194.278 0.516 20 30 ACEDRO O=C(C#CC1CC1)N1CCC[NH2+]CC1 876506034 674042334 /nfs/dbraw/zinc/04/23/34/674042334.db2.gz OOZSKZVZOINLEL-UHFFFAOYSA-N 1 0 192.262 0.222 20 30 ACEDRO [NH3+]C[C@@H]1CCN(C(=O)C#CC2CC2)C1 876517541 674042338 /nfs/dbraw/zinc/04/23/38/674042338.db2.gz UVCHSIHFQWYLBE-JTQLQIEISA-N 1 0 192.262 0.207 20 30 ACEDRO C[NH2+]CCCNC(=O)C#CC(C)(C)C 876508143 674042422 /nfs/dbraw/zinc/04/24/22/674042422.db2.gz UMVGJEWROLIGNE-UHFFFAOYSA-N 1 0 196.294 0.762 20 30 ACEDRO CC(C)(C)C#CC(=O)N1CC[NH2+]CC1 876505665 674042444 /nfs/dbraw/zinc/04/24/44/674042444.db2.gz ZYCNUVJBUNCMNG-UHFFFAOYSA-N 1 0 194.278 0.468 20 30 ACEDRO C[C@H]1C[NH2+]CCN1C(=O)C#CC1CC1 876515706 674042468 /nfs/dbraw/zinc/04/24/68/674042468.db2.gz WDKMKQYXWURPKL-VIFPVBQESA-N 1 0 192.262 0.220 20 30 ACEDRO C[C@H]([NH3+])CCNC(=O)C#CC1CC1 876519033 674042491 /nfs/dbraw/zinc/04/24/91/674042491.db2.gz QDRQZJZROQLUEW-QMMMGPOBSA-N 1 0 180.251 0.253 20 30 ACEDRO C[C@@H]1C[NH2+]CCN1C(=O)C#CC1CC1 876515704 674042509 /nfs/dbraw/zinc/04/25/09/674042509.db2.gz WDKMKQYXWURPKL-SECBINFHSA-N 1 0 192.262 0.220 20 30 ACEDRO CC(C)(C)C#CC(=O)N[C@@H]1CC[NH2+]C1 876509304 674042535 /nfs/dbraw/zinc/04/25/35/674042535.db2.gz BAZQLBFVTLPTAK-SECBINFHSA-N 1 0 194.278 0.514 20 30 ACEDRO C[C@@H](C[NH3+])N(C)C(=O)C#CC1CC1 876531855 674042559 /nfs/dbraw/zinc/04/25/59/674042559.db2.gz RCHBTYLVHJLCMS-QMMMGPOBSA-N 1 0 180.251 0.205 20 30 ACEDRO C[NH2+]CCCNC(=O)C#CC1CC1 876507432 674042566 /nfs/dbraw/zinc/04/25/66/674042566.db2.gz FRGBDWUBPMEDFC-UHFFFAOYSA-N 1 0 180.251 0.126 20 30 ACEDRO C#CC[N@@H+](CC)C[C@]1(OC)CCOC1 876639622 674042592 /nfs/dbraw/zinc/04/25/92/674042592.db2.gz SUYLRPQELQRXIO-LLVKDONJSA-N 1 0 197.278 0.747 20 30 ACEDRO C[C@H]([NH3+])CCNC(=O)C#CC(C)(C)C 876518187 674042629 /nfs/dbraw/zinc/04/26/29/674042629.db2.gz CIVOWNYBWUNHLK-VIFPVBQESA-N 1 0 196.294 0.889 20 30 ACEDRO C=C(C)C[NH2+]C[C@H](O)COCC 160361928 1169261745 /nfs/dbraw/zinc/26/17/45/1169261745.db2.gz JNZJJCFDMXQWEH-VIFPVBQESA-N 1 0 173.256 0.550 20 30 ACEDRO C=C(C)C[NH2+]C[C@@H](O)COCC 160361793 1169261968 /nfs/dbraw/zinc/26/19/68/1169261968.db2.gz JNZJJCFDMXQWEH-SECBINFHSA-N 1 0 173.256 0.550 20 30 ACEDRO C#CCCC[NH2+][C@H]1CCOC1 160834864 1169262578 /nfs/dbraw/zinc/26/25/78/1169262578.db2.gz RFYUEFQHIZLGDL-VIFPVBQESA-N 1 0 153.225 0.778 20 30 ACEDRO C#CCCC[NH2+][C@@H]1CCOC1 160834733 1169263043 /nfs/dbraw/zinc/26/30/43/1169263043.db2.gz RFYUEFQHIZLGDL-SECBINFHSA-N 1 0 153.225 0.778 20 30 ACEDRO C#CCNC(=O)CC[NH2+]C(C)C 37480112 674046033 /nfs/dbraw/zinc/04/60/33/674046033.db2.gz IAEQKHLZAURZTF-UHFFFAOYSA-N 1 0 168.240 0.124 20 30 ACEDRO CC[C@H](CC#N)[NH2+]C[C@H](O)[C@@H](C)O 717345132 674046249 /nfs/dbraw/zinc/04/62/49/674046249.db2.gz YMMVGXIBXGDHRA-HLTSFMKQSA-N 1 0 186.255 0.010 20 30 ACEDRO CC[C@H](CC#N)[NH2+]C[C@@H](O)[C@H](C)O 717345131 674046324 /nfs/dbraw/zinc/04/63/24/674046324.db2.gz YMMVGXIBXGDHRA-DJLDLDEBSA-N 1 0 186.255 0.010 20 30 ACEDRO CC[C@H](CC#N)[NH2+]C[C@@H](O)[C@@H](C)O 717345134 674046601 /nfs/dbraw/zinc/04/66/01/674046601.db2.gz YMMVGXIBXGDHRA-IWSPIJDZSA-N 1 0 186.255 0.010 20 30 ACEDRO CC[C@H](CC#N)[NH2+]C[C@H](O)[C@H](C)O 717345135 674046804 /nfs/dbraw/zinc/04/68/04/674046804.db2.gz YMMVGXIBXGDHRA-YIZRAAEISA-N 1 0 186.255 0.010 20 30 ACEDRO C=CCC1(O)CC[NH+](C[C@@H](C)O)CC1 717493873 674047642 /nfs/dbraw/zinc/04/76/42/674047642.db2.gz HULDDOACSKIVIO-SNVBAGLBSA-N 1 0 199.294 0.770 20 30 ACEDRO C=C[C@H](CO)[NH2+][C@H]1COC[C@H]1C 717523639 674047643 /nfs/dbraw/zinc/04/76/43/674047643.db2.gz GBEXZSVQQWFORM-HLTSFMKQSA-N 1 0 171.240 0.158 20 30 ACEDRO C=C[C@H](CO)[NH2+][C@@H]1COC[C@H]1C 717523640 674047644 /nfs/dbraw/zinc/04/76/44/674047644.db2.gz GBEXZSVQQWFORM-IWSPIJDZSA-N 1 0 171.240 0.158 20 30 ACEDRO C=C[C@H](CO)[NH2+]Cc1cc(C)nn1C 717462263 674047645 /nfs/dbraw/zinc/04/76/45/674047645.db2.gz YDWQTOWEABLPMA-SECBINFHSA-N 1 0 195.266 0.365 20 30 ACEDRO C=C[C@H](CO)[NH2+]CCN1CCCC1 717460092 674047654 /nfs/dbraw/zinc/04/76/54/674047654.db2.gz OLGARUXRCHGKLI-SNVBAGLBSA-N 1 0 184.283 0.219 20 30 ACEDRO C=C[C@H](CO)[NH2+]CCCCCCO 717456230 674047740 /nfs/dbraw/zinc/04/77/40/674047740.db2.gz BJTOURSGLLCZJA-SNVBAGLBSA-N 1 0 187.283 0.676 20 30 ACEDRO C#CCN1[C@H]2CC[C@@H]1C[N@H+](C)CC2 717459615 674047767 /nfs/dbraw/zinc/04/77/67/674047767.db2.gz SNJXODNJZGYXOX-WDEREUQCSA-N 1 0 178.279 0.788 20 30 ACEDRO C=CCC1(O)CC[NH+](CCCO)CC1 717494290 674047838 /nfs/dbraw/zinc/04/78/38/674047838.db2.gz JYAYUYOHPJMWSH-UHFFFAOYSA-N 1 0 199.294 0.772 20 30 ACEDRO C=C[C@H](CO)[NH2+][C@@H]1COC[C@@H]1C 717523638 674047843 /nfs/dbraw/zinc/04/78/43/674047843.db2.gz GBEXZSVQQWFORM-DJLDLDEBSA-N 1 0 171.240 0.158 20 30 ACEDRO C=C[C@H](CO)[NH2+]C/C=C(/C)C(=O)OC 717515212 674047920 /nfs/dbraw/zinc/04/79/20/674047920.db2.gz KFVWNLYOJZNBAL-BZJXQOFCSA-N 1 0 199.250 0.242 20 30 ACEDRO C=C[C@H](CO)[NH2+][C@H]1COC[C@@H]1C 717523641 674047998 /nfs/dbraw/zinc/04/79/98/674047998.db2.gz GBEXZSVQQWFORM-YIZRAAEISA-N 1 0 171.240 0.158 20 30 ACEDRO C=C[C@H](CO)[NH2+]C/C=C(\C)C(=O)OC 717515218 674048070 /nfs/dbraw/zinc/04/80/70/674048070.db2.gz KFVWNLYOJZNBAL-WHXYTISESA-N 1 0 199.250 0.242 20 30 ACEDRO C=CCC1(O)CC[NH+](C[C@H](C)O)CC1 717493870 674048072 /nfs/dbraw/zinc/04/80/72/674048072.db2.gz HULDDOACSKIVIO-JTQLQIEISA-N 1 0 199.294 0.770 20 30 ACEDRO C#CC[C@H](CO)[NH2+]CC(C)(C)COC 717739083 674048970 /nfs/dbraw/zinc/04/89/70/674048970.db2.gz KDAGHKGDQOALPU-SNVBAGLBSA-N 1 0 199.294 0.633 20 30 ACEDRO C#CC[C@@H](CO)[NH2+]C1CCCC1 717718980 674048982 /nfs/dbraw/zinc/04/89/82/674048982.db2.gz GPDWHVLXRIIHOA-JTQLQIEISA-N 1 0 167.252 0.903 20 30 ACEDRO C#CC[C@H](CO)[NH2+][C@H]1COC(C)(C)C1 717726701 674049001 /nfs/dbraw/zinc/04/90/01/674049001.db2.gz DRSHAMIBPMWTPY-NXEZZACHSA-N 1 0 197.278 0.528 20 30 ACEDRO C#CC[C@H](CO)[NH2+][C@@H]1CO[C@H](C)C1 717727728 674049007 /nfs/dbraw/zinc/04/90/07/674049007.db2.gz JNVKCNQAPSQJKE-BBBLOLIVSA-N 1 0 183.251 0.138 20 30 ACEDRO C#CC[C@H](CO)[NH2+]Cc1ccco1 717739473 674049031 /nfs/dbraw/zinc/04/90/31/674049031.db2.gz JJJXQCVFUHOTCR-SECBINFHSA-N 1 0 179.219 0.753 20 30 ACEDRO C#CC[C@H](CO)[NH2+]Cc1cncs1 717747955 674049041 /nfs/dbraw/zinc/04/90/41/674049041.db2.gz GCCRCQMSDZWRGJ-MRVPVSSYSA-N 1 0 196.275 0.617 20 30 ACEDRO C#CC[C@H](CO)[NH2+][C@@H]1CO[C@@H](C)C1 717727727 674049054 /nfs/dbraw/zinc/04/90/54/674049054.db2.gz JNVKCNQAPSQJKE-AEJSXWLSSA-N 1 0 183.251 0.138 20 30 ACEDRO C#CC[C@H](CO)[NH2+][C@H]1CO[C@@H](C)C1 717727729 674049073 /nfs/dbraw/zinc/04/90/73/674049073.db2.gz JNVKCNQAPSQJKE-IVZWLZJFSA-N 1 0 183.251 0.138 20 30 ACEDRO C#CC[C@@H](CO)[NH2+]CC1(C)CC1 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195.266 0.403 20 30 ACEDRO C[C@H](CCC#N)CN1CCC12C[NH2+]C2 1575941056 1170692030 /nfs/dbraw/zinc/69/20/30/1170692030.db2.gz HYIFUDWRBHREOC-SNVBAGLBSA-N 1 0 193.294 0.974 20 30 ACEDRO C[C@H](CCC#N)N(C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1575940928 1170692071 /nfs/dbraw/zinc/69/20/71/1170692071.db2.gz DXRVEBYVZZLUKC-ZNSHCXBVSA-N 1 0 193.294 0.828 20 30 ACEDRO C[C@H](CC#N)NCC12CC(C[NH2+]1)C2 1575912556 1170692322 /nfs/dbraw/zinc/69/23/22/1170692322.db2.gz BRYYBZFUININSU-XNWIYYODSA-N 1 0 179.267 0.630 20 30 ACEDRO C[C@@H](CCC#N)CN1CCC12C[NH2+]C2 1575941055 1170692343 /nfs/dbraw/zinc/69/23/43/1170692343.db2.gz HYIFUDWRBHREOC-JTQLQIEISA-N 1 0 193.294 0.974 20 30 ACEDRO C[C@@H](C[NH3+])N(C)C(=O)CC(C)(C)C#N 1576005088 1170692998 /nfs/dbraw/zinc/69/29/98/1170692998.db2.gz WTKBWTUZJFIMGY-QMMMGPOBSA-N 1 0 197.282 0.732 20 30 ACEDRO C[C@H]([NH3+])C[C@H](C)NC(=O)[C@@H]1C[C@@H]1C#N 1576144896 1170693124 /nfs/dbraw/zinc/69/31/24/1170693124.db2.gz GOQPZHCCHDOYDE-RBXMUDONSA-N 1 0 195.266 0.388 20 30 ACEDRO 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196.294 0.889 20 30 ACEDRO C#C[C@H](C)N(C)CC(=O)NC1CC1 308226210 573022870 /nfs/dbraw/zinc/02/28/70/573022870.db2.gz DUQNWZNQPKHHDT-QMMMGPOBSA-N 1 0 180.251 0.219 20 30 ACEDRO C=C(C)C[NH2+]CCNC(=O)C(C)C 308147999 573032515 /nfs/dbraw/zinc/03/25/15/573032515.db2.gz MUDGLQPZULGYHU-UHFFFAOYSA-N 1 0 184.283 0.924 20 30 ACEDRO C#CCCNC(=[NH2+])N(CC)CC 308233421 573040721 /nfs/dbraw/zinc/04/07/21/573040721.db2.gz PXDBHSLPNNUSHX-UHFFFAOYSA-N 1 0 167.256 0.666 20 30 ACEDRO C=C(C)CC[C@H]([NH3+])C(N)=O 104590251 573043658 /nfs/dbraw/zinc/04/36/58/573043658.db2.gz CDCPUPZTQICWLY-LURJTMIESA-N 1 0 142.202 0.155 20 30 ACEDRO C=CCNC(=[NH2+])NC[C@@H]1C[C@H]1C 308247605 573043416 /nfs/dbraw/zinc/04/34/16/573043416.db2.gz XWIFOBOXJQGFDU-SFYZADRCSA-N 1 0 167.256 0.733 20 30 ACEDRO C=CCNC(=[NH2+])NC[C@@H]1C[C@@H]1C 308247606 573046717 /nfs/dbraw/zinc/04/67/17/573046717.db2.gz XWIFOBOXJQGFDU-YUMQZZPRSA-N 1 0 167.256 0.733 20 30 ACEDRO C#CC[N@@H+](C)C(C)(C)CC(=O)OC 308486903 573048111 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573146499 /nfs/dbraw/zinc/14/64/99/573146499.db2.gz BECLKVUATZAGNP-SECBINFHSA-N 1 0 196.225 0.857 20 30 ACEDRO C#CCNC(=O)CCCC[NH+](C)C 308504087 573148027 /nfs/dbraw/zinc/14/80/27/573148027.db2.gz YIDFIBNULFKRKK-UHFFFAOYSA-N 1 0 182.267 0.468 20 30 ACEDRO C#CCC[N@@H+](C)C[C@H](O)C(F)(F)F 308503983 573149446 /nfs/dbraw/zinc/14/94/46/573149446.db2.gz YGYWBYBMZZERBL-ZETCQYMHSA-N 1 0 195.184 0.865 20 30 ACEDRO COc1ccsc1C=NNC(N)=[NH2+] 308287431 573149683 /nfs/dbraw/zinc/14/96/83/573149683.db2.gz COAXYHVBWKNYIX-UHFFFAOYSA-N 1 0 198.251 0.574 20 30 ACEDRO C#CCC[N@@H+](C)C[C@@H](O)C(F)(F)F 308503978 573150474 /nfs/dbraw/zinc/15/04/74/573150474.db2.gz YGYWBYBMZZERBL-SSDOTTSWSA-N 1 0 195.184 0.865 20 30 ACEDRO C#C[C@H]([NH2+]C[C@@H](C)OC)[C@@H]1CCCO1 308505521 573153336 /nfs/dbraw/zinc/15/33/36/573153336.db2.gz ILVRBYBYBBUDFT-VWYCJHECSA-N 1 0 197.278 0.792 20 30 ACEDRO C#C[C@H]([NH2+]C[C@@H](C)OC)[C@H]1CCCO1 308505520 573154715 /nfs/dbraw/zinc/15/47/15/573154715.db2.gz 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/nfs/dbraw/zinc/18/83/39/573188339.db2.gz SUQNSNIOFKMJGF-SNVBAGLBSA-N 1 0 183.251 0.405 20 30 ACEDRO C=CC[C@H](CO)C[NH2+]Cc1cnc[nH]1 308513908 573189599 /nfs/dbraw/zinc/18/95/99/573189599.db2.gz LWRBUOYJELRXLA-VIFPVBQESA-N 1 0 195.266 0.684 20 30 ACEDRO C#CCNC(=O)C[NH2+]C1(C2CC2)CC1 308515601 573191905 /nfs/dbraw/zinc/19/19/05/573191905.db2.gz NIZABWIZXHSURA-UHFFFAOYSA-N 1 0 192.262 0.268 20 30 ACEDRO C#C[C@@H]([NH2+]CCOCC)[C@@H]1CCCO1 308523372 573246481 /nfs/dbraw/zinc/24/64/81/573246481.db2.gz PYAJXQAKPKQFGU-MNOVXSKESA-N 1 0 197.278 0.793 20 30 ACEDRO C#C[C@H]([NH2+]CCOCC)[C@H]1CCCO1 308523374 573246407 /nfs/dbraw/zinc/24/64/07/573246407.db2.gz PYAJXQAKPKQFGU-WDEREUQCSA-N 1 0 197.278 0.793 20 30 ACEDRO C#CCC[NH2+][C@H]1CCC[C@@H]1C(=O)NC 308529804 573252802 /nfs/dbraw/zinc/25/28/02/573252802.db2.gz RLQGSLNJYJLABS-UWVGGRQHSA-N 1 0 194.278 0.514 20 30 ACEDRO C#CCC[NH2+][C@H]1CCC[C@H]1C(=O)NC 308529813 573253280 /nfs/dbraw/zinc/25/32/80/573253280.db2.gz RLQGSLNJYJLABS-ZJUUUORDSA-N 1 0 194.278 0.514 20 30 ACEDRO C#CCC[NH2+][C@@H]1CCC[C@@H]1C(=O)NC 308529808 573254427 /nfs/dbraw/zinc/25/44/27/573254427.db2.gz RLQGSLNJYJLABS-VHSXEESVSA-N 1 0 194.278 0.514 20 30 ACEDRO C=CCNC(=S)NCC[NH+]1CCC1 308341411 573268130 /nfs/dbraw/zinc/26/81/30/573268130.db2.gz REFFIURRXGQGJA-UHFFFAOYSA-N 1 0 199.323 0.342 20 30 ACEDRO CC[C@@H](C)NC(=[NH2+])NCCCO 308339351 573272455 /nfs/dbraw/zinc/27/24/55/573272455.db2.gz PZKJGYCBAQNZKK-SSDOTTSWSA-N 1 0 173.260 0.072 20 30 ACEDRO C[N@@H+]1CCC[C@H]1Cn1cnc(C#N)n1 306882525 573274972 /nfs/dbraw/zinc/27/49/72/573274972.db2.gz NPXWXJPOVWWGNX-QMMMGPOBSA-N 1 0 191.238 0.244 20 30 ACEDRO C#CCNC(=O)C[NH+]1CCCCC1 105852129 573279850 /nfs/dbraw/zinc/27/98/50/573279850.db2.gz KSDKRBUZHUWLGQ-UHFFFAOYSA-N 1 0 180.251 0.222 20 30 ACEDRO COC1(C[NH2+]CCC#N)CCOCC1 308536690 573280371 /nfs/dbraw/zinc/28/03/71/573280371.db2.gz SUVWEWODNLWVMN-UHFFFAOYSA-N 1 0 198.266 0.685 20 30 ACEDRO C#CCC[NH2+][C@H](COC)[C@H]1CCCO1 308543461 573305726 /nfs/dbraw/zinc/30/57/26/573305726.db2.gz VFXUQNCTRHPVPE-GHMZBOCLSA-N 1 0 197.278 0.793 20 30 ACEDRO C#CCC[NH2+][C@@H](COC)[C@H]1CCCO1 308543464 573306788 /nfs/dbraw/zinc/30/67/88/573306788.db2.gz VFXUQNCTRHPVPE-WDEREUQCSA-N 1 0 197.278 0.793 20 30 ACEDRO CC(C)(C)[NH2+]CC(=O)NC1(C#N)CC1 308544191 573306834 /nfs/dbraw/zinc/30/68/34/573306834.db2.gz VKCSKGVXHCUBQD-UHFFFAOYSA-N 1 0 195.266 0.547 20 30 ACEDRO C[C@H](C#N)OCC[N@H+](C)[C@@H]1CCOC1 308544446 573306892 /nfs/dbraw/zinc/30/68/92/573306892.db2.gz NQDBOKGNYKDNRO-NXEZZACHSA-N 1 0 198.266 0.636 20 30 ACEDRO C[C@@H](C#N)OCC[N@H+](C)[C@H]1CCOC1 308544447 573307401 /nfs/dbraw/zinc/30/74/01/573307401.db2.gz NQDBOKGNYKDNRO-UWVGGRQHSA-N 1 0 198.266 0.636 20 30 ACEDRO C#CCC[NH2+][C@H](COC)[C@@H]1CCCO1 308543462 573308612 /nfs/dbraw/zinc/30/86/12/573308612.db2.gz VFXUQNCTRHPVPE-MNOVXSKESA-N 1 0 197.278 0.793 20 30 ACEDRO COC1(C=O)CC[NH+](C)CC1 238359110 573330605 /nfs/dbraw/zinc/33/06/05/573330605.db2.gz UEWIGZGYHLYJEK-UHFFFAOYSA-N 1 0 157.213 0.296 20 30 ACEDRO C[C@@H](C#N)OCCn1ccnc1C[NH3+] 308556225 573344255 /nfs/dbraw/zinc/34/42/55/573344255.db2.gz SLYLHPPHEXWDGX-QMMMGPOBSA-N 1 0 194.238 0.270 20 30 ACEDRO COCCON=C(C)CC[NH+](C)C 308353989 573344453 /nfs/dbraw/zinc/34/44/53/573344453.db2.gz KANUDQRYORVWJA-UHFFFAOYSA-N 1 0 188.271 0.977 20 30 ACEDRO C[C@H](C#N)OCCn1ccnc1C[NH3+] 308556222 573345373 /nfs/dbraw/zinc/34/53/73/573345373.db2.gz SLYLHPPHEXWDGX-MRVPVSSYSA-N 1 0 194.238 0.270 20 30 ACEDRO C[C@H](C#N)OCC[N@H+](CCO)C1CC1 308556103 573345403 /nfs/dbraw/zinc/34/54/03/573345403.db2.gz SHZJHAGIKVBEAJ-SECBINFHSA-N 1 0 198.266 0.372 20 30 ACEDRO C#CCC[NH2+][C@H](C(N)=O)[C@@H](C)CC 308302550 573349924 /nfs/dbraw/zinc/34/99/24/573349924.db2.gz MRCRFXBKFNOBKQ-IUCAKERBSA-N 1 0 182.267 0.499 20 30 ACEDRO CNC(NCCCCC#N)=[NH+]C 308356666 573351685 /nfs/dbraw/zinc/35/16/85/573351685.db2.gz BKXFWNDCNISSCX-UHFFFAOYSA-N 1 0 168.244 0.475 20 30 ACEDRO C[C@H](C#N)C[NH2+][C@H](C)CCO 132874851 573355042 /nfs/dbraw/zinc/35/50/42/573355042.db2.gz VEAVSAWLGHUPDE-HTQZYQBOSA-N 1 0 156.229 0.507 20 30 ACEDRO C[C@@H](C#N)C[NH2+][C@H](C)CCO 132874535 573355709 /nfs/dbraw/zinc/35/57/09/573355709.db2.gz VEAVSAWLGHUPDE-JGVFFNPUSA-N 1 0 156.229 0.507 20 30 ACEDRO C[C@@H](C#N)OCC[N@@H+]1CCC[C@H](O)C1 308562282 573359806 /nfs/dbraw/zinc/35/98/06/573359806.db2.gz WQHKPVZNPFYPNW-UWVGGRQHSA-N 1 0 198.266 0.372 20 30 ACEDRO C#CC[NH2+]CC(=O)NC[C@@H](C)C1CC1 132983703 573360676 /nfs/dbraw/zinc/36/06/76/573360676.db2.gz HFQRWSIQGKYUQR-SECBINFHSA-N 1 0 194.278 0.372 20 30 ACEDRO C#CC[NH2+]CC(=O)NC[C@H](C)C1CC1 132983494 573362939 /nfs/dbraw/zinc/36/29/39/573362939.db2.gz HFQRWSIQGKYUQR-VIFPVBQESA-N 1 0 194.278 0.372 20 30 ACEDRO C[C@H](C#N)OCC[N@@H+]1CCC[C@H](O)C1 308562283 573362296 /nfs/dbraw/zinc/36/22/96/573362296.db2.gz WQHKPVZNPFYPNW-ZJUUUORDSA-N 1 0 198.266 0.372 20 30 ACEDRO Cc1nccn1CCCC(=O)NO 308368028 573365184 /nfs/dbraw/zinc/36/51/84/573365184.db2.gz IVIPJIYHBCAVPB-UHFFFAOYSA-N 1 0 183.211 0.477 20 30 ACEDRO N#C[C@@H]1[C@H]2CC[NH2+]CC[C@H]21 259610294 573378456 /nfs/dbraw/zinc/37/84/56/573378456.db2.gz DWXGLHDFYNYSQE-JIGDXULJSA-N 1 0 136.198 0.756 20 30 ACEDRO C#CCNC(=O)CC[NH2+]CC1CC1 308371867 573380441 /nfs/dbraw/zinc/38/04/41/573380441.db2.gz LFTIMGMYJRAVAW-UHFFFAOYSA-N 1 0 180.251 0.126 20 30 ACEDRO C#C[C@@H](C)NC(=O)[C@H](CC)[NH+](C)C 308372389 573385206 /nfs/dbraw/zinc/38/52/06/573385206.db2.gz QQEPFRMADBVLIF-BDAKNGLRSA-N 1 0 182.267 0.465 20 30 ACEDRO CCNC(=O)C[NH2+][C@H]1CC[C@@H](C#N)C1 308566610 573384757 /nfs/dbraw/zinc/38/47/57/573384757.db2.gz AUJNTUNBNYTPGU-BDAKNGLRSA-N 1 0 195.266 0.404 20 30 ACEDRO C#C[C@H](C)NC(=O)[C@H](CC)[NH+](C)C 308372391 573384824 /nfs/dbraw/zinc/38/48/24/573384824.db2.gz QQEPFRMADBVLIF-IUCAKERBSA-N 1 0 182.267 0.465 20 30 ACEDRO C#C[C@H](C)[N@H+](C)CCCCO 393630447 573390762 /nfs/dbraw/zinc/39/07/62/573390762.db2.gz IIKAXJYNXQGZGE-VIFPVBQESA-N 1 0 155.241 0.712 20 30 ACEDRO C#CCCC[N@@H+](C)[C@H]1CCN(C)C1=O 690185502 573405462 /nfs/dbraw/zinc/40/54/62/573405462.db2.gz LWGHNBZXSGNJAE-JTQLQIEISA-N 1 0 194.278 0.562 20 30 ACEDRO COCC#CC[NH2+][C@H](CCO)C1CC1 308576762 573407308 /nfs/dbraw/zinc/40/73/08/573407308.db2.gz DUOZYWGVOXGJMQ-LLVKDONJSA-N 1 0 197.278 0.387 20 30 ACEDRO C#CC[NH2+]CC(=O)NC(C)(C)CCC 126181996 573407727 /nfs/dbraw/zinc/40/77/27/573407727.db2.gz ZJJWGYPCTFZGGB-UHFFFAOYSA-N 1 0 196.294 0.904 20 30 ACEDRO COCC#CC[NH2+][C@@H](CCO)C1CC1 308576763 573408276 /nfs/dbraw/zinc/40/82/76/573408276.db2.gz DUOZYWGVOXGJMQ-NSHDSACASA-N 1 0 197.278 0.387 20 30 ACEDRO N/C(=N\O)[C@H]([NH3+])C1CCCCC1 83119220 573408534 /nfs/dbraw/zinc/40/85/34/573408534.db2.gz UZTRFMDJGYFTDU-SSDOTTSWSA-N 1 0 171.244 0.640 20 30 ACEDRO CCC([NH3+])(CC)/C(N)=N/O 83119224 573408836 /nfs/dbraw/zinc/40/88/36/573408836.db2.gz OVYKGVDNDSXNHH-UHFFFAOYSA-N 1 0 145.206 0.250 20 30 ACEDRO C=CCNC(=[NH2+])NC[C@H](C)C#N 308385872 573409727 /nfs/dbraw/zinc/40/97/27/573409727.db2.gz UIIRFIKVUNIDFS-SSDOTTSWSA-N 1 0 166.228 0.236 20 30 ACEDRO N/C(=N/O)C1([NH3+])CCCCC1 83119233 573411185 /nfs/dbraw/zinc/41/11/85/573411185.db2.gz QCPHXTGCAVVFRV-UHFFFAOYSA-N 1 0 157.217 0.394 20 30 ACEDRO N/C(=N/O)C1([NH3+])CCCCCC1 83119236 573413935 /nfs/dbraw/zinc/41/39/35/573413935.db2.gz JCFDFJQCNGMWKG-UHFFFAOYSA-N 1 0 171.244 0.785 20 30 ACEDRO NC(CCO)=NOCCCCCF 308388600 573414245 /nfs/dbraw/zinc/41/42/45/573414245.db2.gz WNDAVHALQHXZKW-UHFFFAOYSA-N 1 0 192.234 0.797 20 30 ACEDRO C[C@H](C#N)OCC[N@H+](C)[C@H](C)CO 308381203 573421390 /nfs/dbraw/zinc/42/13/90/573421390.db2.gz QOOVFQUVMJBXCK-RKDXNWHRSA-N 1 0 186.255 0.228 20 30 ACEDRO C#CCC[NH+]1CCC(OCCO)CC1 133744892 573428793 /nfs/dbraw/zinc/42/87/93/573428793.db2.gz ILOPFFOACZKAJZ-UHFFFAOYSA-N 1 0 197.278 0.483 20 30 ACEDRO C=C(C)COCCNC1=[NH+]CCN1C 308581514 573435068 /nfs/dbraw/zinc/43/50/68/573435068.db2.gz KAFQQFXOQBJBLY-UHFFFAOYSA-N 1 0 197.282 0.470 20 30 ACEDRO C=CCCOCCNC1=[NH+]CCN1C 308582653 573438885 /nfs/dbraw/zinc/43/88/85/573438885.db2.gz KRURTNCZOPZEDB-UHFFFAOYSA-N 1 0 197.282 0.470 20 30 ACEDRO C#CC[NH2+][C@@H](C)Cn1cccn1 50522084 573441609 /nfs/dbraw/zinc/44/16/09/573441609.db2.gz NVJACRBEWVYZAU-VIFPVBQESA-N 1 0 163.224 0.494 20 30 ACEDRO C#C[C@H]([NH2+][C@@H](C)COC)[C@H]1CCCO1 308588928 573449535 /nfs/dbraw/zinc/44/95/35/573449535.db2.gz JLXCSIMGTJYHNU-GARJFASQSA-N 1 0 197.278 0.792 20 30 ACEDRO C#C[C@H]([NH2+][C@H](C)COC)[C@@H]1CCCO1 308588930 573449739 /nfs/dbraw/zinc/44/97/39/573449739.db2.gz JLXCSIMGTJYHNU-VWYCJHECSA-N 1 0 197.278 0.792 20 30 ACEDRO C#C[C@H]([NH2+][C@@H](C)COC)[C@@H]1CCCO1 308588927 573450556 /nfs/dbraw/zinc/45/05/56/573450556.db2.gz JLXCSIMGTJYHNU-DCAQKATOSA-N 1 0 197.278 0.792 20 30 ACEDRO C#C[C@H]([NH2+][C@H](C)COC)[C@H]1CCCO1 308588929 573450574 /nfs/dbraw/zinc/45/05/74/573450574.db2.gz JLXCSIMGTJYHNU-OUAUKWLOSA-N 1 0 197.278 0.792 20 30 ACEDRO N#CC[C@@H](O)C[NH+]1CCCC1 142646464 573459038 /nfs/dbraw/zinc/45/90/38/573459038.db2.gz AMJAYWLGVUVHFT-MRVPVSSYSA-N 1 0 154.213 0.357 20 30 ACEDRO C=CC[N@@H+](C)C[C@@H](C)C(=O)NC 394332880 573490431 /nfs/dbraw/zinc/49/04/31/573490431.db2.gz UBRASQOLPUSDOT-MRVPVSSYSA-N 1 0 170.256 0.486 20 30 ACEDRO CN(C)C(=[NH2+])NCCCCC#N 308396061 573507588 /nfs/dbraw/zinc/50/75/88/573507588.db2.gz DLZNJBOBAGNLQN-UHFFFAOYSA-N 1 0 168.244 0.557 20 30 ACEDRO C#CCCC[NH2+][C@H](C=C)CO 717462253 573514961 /nfs/dbraw/zinc/51/49/61/573514961.db2.gz XXVNCAGNAUPPOY-SECBINFHSA-N 1 0 153.225 0.536 20 30 ACEDRO C#CC[NH2+][C@](C)(COC)CC(=O)OC 308602814 573516343 /nfs/dbraw/zinc/51/63/43/573516343.db2.gz OTFYEEGGCUTPNM-JTQLQIEISA-N 1 0 199.250 0.177 20 30 ACEDRO Cc1[nH+]c(NN)ccc1C#N 96028713 573516744 /nfs/dbraw/zinc/51/67/44/573516744.db2.gz VGUSWZNXOAHKEN-UHFFFAOYSA-N 1 0 148.169 0.547 20 30 ACEDRO C#CCC[NH2+][C@H]1CCOC[C@@H]1OCC 308611919 573525809 /nfs/dbraw/zinc/52/58/09/573525809.db2.gz QYPFRYOMELZKFM-QWRGUYRKSA-N 1 0 197.278 0.793 20 30 ACEDRO CC#CC[NH2+][C@@H](CC(=O)OC)C1CC1 308630199 573551078 /nfs/dbraw/zinc/55/10/78/573551078.db2.gz YOPDBXYVGWIXNF-JTQLQIEISA-N 1 0 195.262 0.941 20 30 ACEDRO CC#CC[NH2+][C@H](CC(=O)OC)C1CC1 308630200 573552882 /nfs/dbraw/zinc/55/28/82/573552882.db2.gz YOPDBXYVGWIXNF-SNVBAGLBSA-N 1 0 195.262 0.941 20 30 ACEDRO C#CCC[NH2+][C@@H](CC(=O)OC)C1CC1 308620181 573558762 /nfs/dbraw/zinc/55/87/62/573558762.db2.gz STCYBAZCDRXSHJ-JTQLQIEISA-N 1 0 195.262 0.941 20 30 ACEDRO C=CC[N@H+]1CCC[C@@H]1CNC(C)=O 80450342 573578372 /nfs/dbraw/zinc/57/83/72/573578372.db2.gz RNQUZKYMGGTFRU-SNVBAGLBSA-N 1 0 182.267 0.773 20 30 ACEDRO C=C[C@@H](C)[NH2+]C[C@H](O)CN(C)C1CC1 308639715 573581616 /nfs/dbraw/zinc/58/16/16/573581616.db2.gz COSOTPJQMXMBAB-KOLCDFICSA-N 1 0 198.310 0.606 20 30 ACEDRO C=C[C@@H](C)[NH2+]C[C@@H](O)CN(C)C1CC1 308639716 573580382 /nfs/dbraw/zinc/58/03/82/573580382.db2.gz COSOTPJQMXMBAB-MWLCHTKSSA-N 1 0 198.310 0.606 20 30 ACEDRO C=C[C@H](C)[NH2+]C[C@H](O)CN(C)C1CC1 308639717 573582245 /nfs/dbraw/zinc/58/22/45/573582245.db2.gz COSOTPJQMXMBAB-ONGXEEELSA-N 1 0 198.310 0.606 20 30 ACEDRO C#CCC[N@H+]1CC[C@@H](CC(N)=O)C1 308402115 573582952 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182.267 0.991 20 30 ACEDRO C#CCNC(=O)C[NH2+][C@H](C)[C@@H](C)CC 308728105 573793131 /nfs/dbraw/zinc/79/31/31/573793131.db2.gz HQODGGCHNHLANA-VHSXEESVSA-N 1 0 196.294 0.760 20 30 ACEDRO C=C[C@H](COC)[NH2+]C1CC(OC)C1 308443441 573800666 /nfs/dbraw/zinc/80/06/66/573800666.db2.gz ZZLYSKGJQCWSNQ-XNWIYYODSA-N 1 0 185.267 0.954 20 30 ACEDRO C#CC[NH2+]CC(=O)N(CC=C)C1CC1 131289607 573813575 /nfs/dbraw/zinc/81/35/75/573813575.db2.gz RKOBGMAYPFFHAO-UHFFFAOYSA-N 1 0 192.262 0.386 20 30 ACEDRO SC[C@H]1CCC[NH2+]1 84303483 573821985 /nfs/dbraw/zinc/82/19/85/573821985.db2.gz LKQWWEHOLGUDAQ-RXMQYKEDSA-N 1 0 117.217 0.668 20 30 ACEDRO C#CC[NH2+]CC(=O)N(C)C1CCC1 127422460 573869397 /nfs/dbraw/zinc/86/93/97/573869397.db2.gz JKNIZOVSYUBDMF-UHFFFAOYSA-N 1 0 180.251 0.220 20 30 ACEDRO C=C(Cl)CNCc1cnnn1C 131661510 573916107 /nfs/dbraw/zinc/91/61/07/573916107.db2.gz QJHKYHKOXXGIQK-UHFFFAOYSA-N 1 0 186.646 0.657 20 30 ACEDRO C#CC(=O)N(C)CC[NH+]1CCCC1 308471507 573956155 /nfs/dbraw/zinc/95/61/55/573956155.db2.gz 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/nfs/dbraw/zinc/01/08/01/583010801.db2.gz BYDFEBUSGFBADB-UHFFFAOYSA-N 1 0 198.266 0.399 20 30 ACEDRO CC1(CC[NH2+]CCC#N)OCCO1 819229914 583010824 /nfs/dbraw/zinc/01/08/24/583010824.db2.gz PPSMOUGGCLFTBH-UHFFFAOYSA-N 1 0 184.239 0.643 20 30 ACEDRO C#CCCC[NH2+]C[C@@H](O)CSC 819116340 583010828 /nfs/dbraw/zinc/01/08/28/583010828.db2.gz QPLAEXRFUKPSFH-SECBINFHSA-N 1 0 187.308 0.713 20 30 ACEDRO CC#CCC[NH2+]CCC(=O)N(C)OC 819213506 583010830 /nfs/dbraw/zinc/01/08/30/583010830.db2.gz JESIXSAHESSJMF-UHFFFAOYSA-N 1 0 198.266 0.399 20 30 ACEDRO C#CCNC(=O)CC[NH2+]CCC#CC 819212653 583010872 /nfs/dbraw/zinc/01/08/72/583010872.db2.gz FMFHRMRSENKTQL-UHFFFAOYSA-N 1 0 192.262 0.129 20 30 ACEDRO C#CCNC(=O)CC[NH2+]CCCC#N 819221792 583010873 /nfs/dbraw/zinc/01/08/73/583010873.db2.gz OGKWJRAUIKFYQA-UHFFFAOYSA-N 1 0 193.250 0.019 20 30 ACEDRO C#CCCC[NH2+]C[C@@H](O)CCOCC 819115694 583010877 /nfs/dbraw/zinc/01/08/77/583010877.db2.gz HEGNTKSSDFFHAI-NSHDSACASA-N 1 0 199.294 0.777 20 30 ACEDRO C#CCCC[NH2+]C[C@H](O)CSC 819116341 583011123 /nfs/dbraw/zinc/01/11/23/583011123.db2.gz QPLAEXRFUKPSFH-VIFPVBQESA-N 1 0 187.308 0.713 20 30 ACEDRO CON(C)C(=O)CC[NH2+]CCCC#N 819222209 583011131 /nfs/dbraw/zinc/01/11/31/583011131.db2.gz UJWQFTKPGNHYGX-UHFFFAOYSA-N 1 0 199.254 0.290 20 30 ACEDRO C#CCCC[NH2+]C[C@H](O)CCOCC 819115692 583011150 /nfs/dbraw/zinc/01/11/50/583011150.db2.gz HEGNTKSSDFFHAI-LLVKDONJSA-N 1 0 199.294 0.777 20 30 ACEDRO C=C(C[NH+](C)C)C(=O)N(C)CC#CC 819245636 583011469 /nfs/dbraw/zinc/01/14/69/583011469.db2.gz LIRGECRVMFCZSR-UHFFFAOYSA-N 1 0 194.278 0.586 20 30 ACEDRO C[C@@H](O)C[NH2+]Cc1ccc(C#N)cn1 819312182 583011961 /nfs/dbraw/zinc/01/19/61/583011961.db2.gz PPFLJJRJZZWWCG-MRVPVSSYSA-N 1 0 191.234 0.424 20 30 ACEDRO C#CCNC(=O)CC[NH2+][C@@H]1C[C@H]1CC 819285934 583012021 /nfs/dbraw/zinc/01/20/21/583012021.db2.gz KLXUBHVKEVDAOQ-NXEZZACHSA-N 1 0 194.278 0.514 20 30 ACEDRO C[C@H](O)C[NH2+]Cc1ccc(C#N)cn1 819312184 583012034 /nfs/dbraw/zinc/01/20/34/583012034.db2.gz PPFLJJRJZZWWCG-QMMMGPOBSA-N 1 0 191.234 0.424 20 30 ACEDRO CON=C1CC[NH+](CCO)CC1 819806240 583015110 /nfs/dbraw/zinc/01/51/10/583015110.db2.gz NAXWUWBJTRDARM-UHFFFAOYSA-N 1 0 172.228 0.077 20 30 ACEDRO CCCNN=C1CC[NH+](CCO)CC1 819805813 583015475 /nfs/dbraw/zinc/01/54/75/583015475.db2.gz CGCZAYSOTJMPMS-UHFFFAOYSA-N 1 0 199.298 0.430 20 30 ACEDRO CCON=C1CC[NH+](CCO)CC1 819802857 583015510 /nfs/dbraw/zinc/01/55/10/583015510.db2.gz BNFRQUMNJOCISC-UHFFFAOYSA-N 1 0 186.255 0.467 20 30 ACEDRO N#CC1(NC(=O)C[NH+]2CCCC2)CC1 820018663 583017223 /nfs/dbraw/zinc/01/72/23/583017223.db2.gz VUIUPRFZMWWBLG-UHFFFAOYSA-N 1 0 193.250 0.255 20 30 ACEDRO C#CCON=C1CC[NH+](CCO)CC1 819813166 583016060 /nfs/dbraw/zinc/01/60/60/583016060.db2.gz LARBRAPPUJITIU-UHFFFAOYSA-N 1 0 196.250 0.080 20 30 ACEDRO C=CCON=C1CC[NH+](CCO)CC1 819813184 583016123 /nfs/dbraw/zinc/01/61/23/583016123.db2.gz LDNKFYKGIKRUDA-UHFFFAOYSA-N 1 0 198.266 0.633 20 30 ACEDRO OCC[NH+]1CCC(=NNC2CC2)CC1 819813426 583016307 /nfs/dbraw/zinc/01/63/07/583016307.db2.gz XURKKSAOWCNCMY-UHFFFAOYSA-N 1 0 197.282 0.183 20 30 ACEDRO C=CCNN=C1CC[NH+](CCO)CC1 819813468 583016530 /nfs/dbraw/zinc/01/65/30/583016530.db2.gz OMXLMMGRXMGJIQ-UHFFFAOYSA-N 1 0 197.282 0.206 20 30 ACEDRO C#CCCNC(=O)C[NH+]1CCCC1 819987231 583016846 /nfs/dbraw/zinc/01/68/46/583016846.db2.gz RLQPCLMLTHBNCY-UHFFFAOYSA-N 1 0 180.251 0.222 20 30 ACEDRO C#CCCNC(=O)C1(C[NH+](C)C)CC1 819986619 583016851 /nfs/dbraw/zinc/01/68/51/583016851.db2.gz CSXZAGAUPCDIIQ-UHFFFAOYSA-N 1 0 194.278 0.468 20 30 ACEDRO C#CC(C)(C)NC(=O)[C@@H](C)[NH+](C)C 819971526 583016865 /nfs/dbraw/zinc/01/68/65/583016865.db2.gz KOCWLKIDCHRJLL-MRVPVSSYSA-N 1 0 182.267 0.465 20 30 ACEDRO C#CC(C)(C)NC(=O)C[NH+]1CCCC1 819971592 583017131 /nfs/dbraw/zinc/01/71/31/583017131.db2.gz MAGAJJZLMNGJNQ-UHFFFAOYSA-N 1 0 194.278 0.610 20 30 ACEDRO C#CCCNC(=O)[C@@H](C)[NH+](C)C 819982592 583017263 /nfs/dbraw/zinc/01/72/63/583017263.db2.gz SKQRVBYOKGXOPF-MRVPVSSYSA-N 1 0 168.240 0.076 20 30 ACEDRO C=C(Cl)CNC(=O)[C@@H](C)[NH+](C)C 820110613 583018102 /nfs/dbraw/zinc/01/81/02/583018102.db2.gz AGUVGAVSTSIOOL-SSDOTTSWSA-N 1 0 190.674 0.805 20 30 ACEDRO C#CCCCNC(=O)[C@@H](C)[NH+](C)C 820347180 583019943 /nfs/dbraw/zinc/01/99/43/583019943.db2.gz XKXLYQQSJZOCGL-SECBINFHSA-N 1 0 182.267 0.466 20 30 ACEDRO C#CCCCNC(=O)C[NH+]1CCCC1 820346328 583020088 /nfs/dbraw/zinc/02/00/88/583020088.db2.gz GNEPAMMVLSNTGL-UHFFFAOYSA-N 1 0 194.278 0.612 20 30 ACEDRO C#C[C@@H](C)NC(=O)NCC[NH+]1CCC1 820422593 583020523 /nfs/dbraw/zinc/02/05/23/583020523.db2.gz LEIXULOANHXLLR-SECBINFHSA-N 1 0 195.266 0.013 20 30 ACEDRO C#C[C@@H](C)NC(=O)N(C)CC[NH+](C)C 820427841 583020767 /nfs/dbraw/zinc/02/07/67/583020767.db2.gz LJJAYWYKMPOSCL-SECBINFHSA-N 1 0 197.282 0.211 20 30 ACEDRO C#C[C@H](C)NC(=O)N(C)CC[NH+](C)C 820427845 583020774 /nfs/dbraw/zinc/02/07/74/583020774.db2.gz LJJAYWYKMPOSCL-VIFPVBQESA-N 1 0 197.282 0.211 20 30 ACEDRO C#C[C@H](C)NC(=O)NCC[NH+]1CCC1 820422595 583020924 /nfs/dbraw/zinc/02/09/24/583020924.db2.gz LEIXULOANHXLLR-VIFPVBQESA-N 1 0 195.266 0.013 20 30 ACEDRO C=C[C@@H](C)NC(=O)C[NH+]1CCCC1 820770490 583024704 /nfs/dbraw/zinc/02/47/04/583024704.db2.gz VBNRMOTZMIMDRG-SECBINFHSA-N 1 0 182.267 0.773 20 30 ACEDRO C#CCOCC[N@@H+](C)CC(C)(C)OC 820797070 583024987 /nfs/dbraw/zinc/02/49/87/583024987.db2.gz QLBCJVCNRDVOAU-UHFFFAOYSA-N 1 0 199.294 0.993 20 30 ACEDRO C=C[C@H](C)NC(=O)C[NH+]1CCCC1 820770491 583025256 /nfs/dbraw/zinc/02/52/56/583025256.db2.gz VBNRMOTZMIMDRG-VIFPVBQESA-N 1 0 182.267 0.773 20 30 ACEDRO C#CCCCCNC(=O)[C@@H](C)[NH+](C)C 820837405 583025385 /nfs/dbraw/zinc/02/53/85/583025385.db2.gz KDYKPZIZBPDWHF-SNVBAGLBSA-N 1 0 196.294 0.856 20 30 ACEDRO C#CC[N@@H+](C)[C@@H]1CCC(=O)N(C)C1 821322869 583027507 /nfs/dbraw/zinc/02/75/07/583027507.db2.gz NISIELCVGCSFTN-SECBINFHSA-N 1 0 180.251 0.172 20 30 ACEDRO C#CC[NH2+]C1(COC)CCOCC1 821332295 583027743 /nfs/dbraw/zinc/02/77/43/583027743.db2.gz ODDSFXDWOXDAJH-UHFFFAOYSA-N 1 0 183.251 0.405 20 30 ACEDRO CC#CC[N@@H+]1CCCN(C=O)CC1 821288007 583028092 /nfs/dbraw/zinc/02/80/92/583028092.db2.gz MEUOEPYZJPSMEY-UHFFFAOYSA-N 1 0 180.251 0.174 20 30 ACEDRO C#CC[N@@H+](C)[C@H]1CCC(=O)N(C)C1 821322870 583028177 /nfs/dbraw/zinc/02/81/77/583028177.db2.gz NISIELCVGCSFTN-VIFPVBQESA-N 1 0 180.251 0.172 20 30 ACEDRO C=CC[N@H+]1C[C@@H]2CN(C(C)=O)C[C@@H]2C1 821329001 583028219 /nfs/dbraw/zinc/02/82/19/583028219.db2.gz SSXUFFXGQTVWAZ-PHIMTYICSA-N 1 0 194.278 0.583 20 30 ACEDRO C#CC[N@H+]1C[C@@H]2CN(C(C)=O)C[C@@H]2C1 821329307 583028304 /nfs/dbraw/zinc/02/83/04/583028304.db2.gz YULDSKSITYNMJT-PHIMTYICSA-N 1 0 192.262 0.030 20 30 ACEDRO C[C@@H]1CC(NC(=O)[C@@H](C)[NH+](C)C)=NO1 821394715 583028970 /nfs/dbraw/zinc/02/89/70/583028970.db2.gz MOZXHJIULQFBNS-RNFRBKRXSA-N 1 0 199.254 0.175 20 30 ACEDRO C#CC[N@H+](CC)CCc1c[nH]nn1 821386988 583029101 /nfs/dbraw/zinc/02/91/01/583029101.db2.gz PIFPRJWRHGTTCB-UHFFFAOYSA-N 1 0 178.239 0.302 20 30 ACEDRO C#CC[N@H+](CC)CCCC(=O)NC 821387583 583029267 /nfs/dbraw/zinc/02/92/67/583029267.db2.gz VGZHSVVPOQZESI-UHFFFAOYSA-N 1 0 182.267 0.468 20 30 ACEDRO C#CC[N@H+](CC)CC[C@H]1CCNC1=O 821386934 583029587 /nfs/dbraw/zinc/02/95/87/583029587.db2.gz OOVJJHRZCNGZAL-SNVBAGLBSA-N 1 0 194.278 0.468 20 30 ACEDRO C[C@H]1CC(NC(=O)[C@@H](C)[NH+](C)C)=NO1 821394714 583029620 /nfs/dbraw/zinc/02/96/20/583029620.db2.gz MOZXHJIULQFBNS-NKWVEPMBSA-N 1 0 199.254 0.175 20 30 ACEDRO C#CC[N@H+](CC)CC[C@@H]1CCNC1=O 821386933 583029645 /nfs/dbraw/zinc/02/96/45/583029645.db2.gz OOVJJHRZCNGZAL-JTQLQIEISA-N 1 0 194.278 0.468 20 30 ACEDRO CC(C)C#CC(=O)NC[C@H](C)[NH+](C)C 821521137 583030247 /nfs/dbraw/zinc/03/02/47/583030247.db2.gz RDUFTQHJLKBKMZ-JTQLQIEISA-N 1 0 196.294 0.712 20 30 ACEDRO CC(C)C#CC(=O)NC[C@@H](C)[NH+](C)C 821521138 583030553 /nfs/dbraw/zinc/03/05/53/583030553.db2.gz RDUFTQHJLKBKMZ-SNVBAGLBSA-N 1 0 196.294 0.712 20 30 ACEDRO CC#CCCNC(=O)C[NH+]1CCCC1 821769571 583032161 /nfs/dbraw/zinc/03/21/61/583032161.db2.gz MRWAGHFKLORHMJ-UHFFFAOYSA-N 1 0 194.278 0.612 20 30 ACEDRO N#CCCCNC(=O)C[NH+]1CCCC1 821848569 583032363 /nfs/dbraw/zinc/03/23/63/583032363.db2.gz MRLGHOZVRZOZEL-UHFFFAOYSA-N 1 0 195.266 0.502 20 30 ACEDRO C#C[C@@H](C)NC(=O)C[NH+]1CCCC1 822081364 583032573 /nfs/dbraw/zinc/03/25/73/583032573.db2.gz DJSYIENQKNNPEX-SECBINFHSA-N 1 0 180.251 0.220 20 30 ACEDRO C#C[C@H](C)NC(=O)C[NH+]1CCCC1 822081371 583032606 /nfs/dbraw/zinc/03/26/06/583032606.db2.gz DJSYIENQKNNPEX-VIFPVBQESA-N 1 0 180.251 0.220 20 30 ACEDRO C#C[C@@H](C)NC(=O)C1(C[NH+](C)C)CC1 822082669 583032680 /nfs/dbraw/zinc/03/26/80/583032680.db2.gz NUYNYTWNLONNOC-SECBINFHSA-N 1 0 194.278 0.466 20 30 ACEDRO CC[C@H](C#N)NC(=O)C[NH+]1CCCC1 821981246 583032861 /nfs/dbraw/zinc/03/28/61/583032861.db2.gz FBXDBRNRWMEGLQ-SECBINFHSA-N 1 0 195.266 0.501 20 30 ACEDRO C#C[C@@H](C)NC(=O)[C@@H](C)[NH+](C)C 822083322 583032892 /nfs/dbraw/zinc/03/28/92/583032892.db2.gz VTXPNVBZHRZNLC-HTQZYQBOSA-N 1 0 168.240 0.074 20 30 ACEDRO C#C[C@H](C)NC(=O)[C@@H](C)[NH+](C)C 822083328 583032926 /nfs/dbraw/zinc/03/29/26/583032926.db2.gz VTXPNVBZHRZNLC-JGVFFNPUSA-N 1 0 168.240 0.074 20 30 ACEDRO C#C[C@H](C)NC(=O)C1(C[NH+](C)C)CC1 822082670 583033176 /nfs/dbraw/zinc/03/31/76/583033176.db2.gz NUYNYTWNLONNOC-VIFPVBQESA-N 1 0 194.278 0.466 20 30 ACEDRO C#CCN(C(=O)[C@@H](C)[NH+](C)C)C1CC1 821961171 583033185 /nfs/dbraw/zinc/03/31/85/583033185.db2.gz OJELOHWPDSEKMC-SECBINFHSA-N 1 0 194.278 0.561 20 30 ACEDRO CC[C@@H](C#N)NC(=O)C[NH+]1CCCC1 822043284 583033195 /nfs/dbraw/zinc/03/31/95/583033195.db2.gz FBXDBRNRWMEGLQ-VIFPVBQESA-N 1 0 195.266 0.501 20 30 ACEDRO C=C(C)CNC(=O)C[NH+]1CCCC1 822125218 583033992 /nfs/dbraw/zinc/03/39/92/583033992.db2.gz MYLMWXPJMDSQQG-UHFFFAOYSA-N 1 0 182.267 0.775 20 30 ACEDRO C#C[C@@H](CC)NC(=O)C[NH+]1CCCC1 822407004 583035123 /nfs/dbraw/zinc/03/51/23/583035123.db2.gz LDPMZYBYZSOZKO-JTQLQIEISA-N 1 0 194.278 0.610 20 30 ACEDRO C#CCN(C)C(=O)C[NH+]1CCCC1 822371287 583035191 /nfs/dbraw/zinc/03/51/91/583035191.db2.gz YTWRSOJAGCSZAR-UHFFFAOYSA-N 1 0 180.251 0.174 20 30 ACEDRO C#C[C@@H](CCC)NC(=O)[C@@H](C)[NH+](C)C 822398585 583035314 /nfs/dbraw/zinc/03/53/14/583035314.db2.gz ZFFNSQSFYCQCPM-ZJUUUORDSA-N 1 0 196.294 0.855 20 30 ACEDRO C#C[C@H](CC)NC(=O)C[NH+]1CCCC1 822407006 583035334 /nfs/dbraw/zinc/03/53/34/583035334.db2.gz LDPMZYBYZSOZKO-SNVBAGLBSA-N 1 0 194.278 0.610 20 30 ACEDRO C#C[C@H](CCC)NC(=O)[C@@H](C)[NH+](C)C 822398584 583035422 /nfs/dbraw/zinc/03/54/22/583035422.db2.gz ZFFNSQSFYCQCPM-NXEZZACHSA-N 1 0 196.294 0.855 20 30 ACEDRO C#C[C@H](CC)NC(=O)[C@@H](C)[NH+](C)C 822406506 583035433 /nfs/dbraw/zinc/03/54/33/583035433.db2.gz HXTUVNUMSMDZFH-RKDXNWHRSA-N 1 0 182.267 0.465 20 30 ACEDRO C#C[C@@H](CC)NC(=O)[C@@H](C)[NH+](C)C 822406499 583035436 /nfs/dbraw/zinc/03/54/36/583035436.db2.gz HXTUVNUMSMDZFH-BDAKNGLRSA-N 1 0 182.267 0.465 20 30 ACEDRO C#CCN(C)C(=O)C1(C[NH+](C)C)CC1 822370368 583035640 /nfs/dbraw/zinc/03/56/40/583035640.db2.gz KHGPMXPLLPIFHY-UHFFFAOYSA-N 1 0 194.278 0.420 20 30 ACEDRO C#C[C@@H](C)N(C)C(=O)C[NH+]1CCCC1 822473358 583036102 /nfs/dbraw/zinc/03/61/02/583036102.db2.gz WRPYRCYBMIOFPS-SNVBAGLBSA-N 1 0 194.278 0.562 20 30 ACEDRO C#C[C@H](C)N(C)C(=O)C[NH+]1CCCC1 822473356 583036232 /nfs/dbraw/zinc/03/62/32/583036232.db2.gz WRPYRCYBMIOFPS-JTQLQIEISA-N 1 0 194.278 0.562 20 30 ACEDRO C[NH+](C)CC1(C(=O)NCCC#N)CC1 822502354 583036303 /nfs/dbraw/zinc/03/63/03/583036303.db2.gz MZPMGPYNSNUMNY-UHFFFAOYSA-N 1 0 195.266 0.358 20 30 ACEDRO C[C@@H](C#N)NC(=O)C[NH+]1CCCC1 822440825 583036545 /nfs/dbraw/zinc/03/65/45/583036545.db2.gz ZVOFZUSWWRIQAQ-QMMMGPOBSA-N 1 0 181.239 0.110 20 30 ACEDRO COC(=O)CC1CC([NH2+]CCC#N)C1 822476524 583036641 /nfs/dbraw/zinc/03/66/41/583036641.db2.gz OHALSHICKJARPZ-UHFFFAOYSA-N 1 0 196.250 0.831 20 30 ACEDRO C#C[C@H](NC(=O)[C@@H](C)[NH+](C)C)C(C)C 822667322 583036803 /nfs/dbraw/zinc/03/68/03/583036803.db2.gz VHSWTLAIRFPJLH-ZJUUUORDSA-N 1 0 196.294 0.711 20 30 ACEDRO C#C[C@@H](NC(=O)[C@@H](C)[NH+](C)C)C(C)C 822667321 583037252 /nfs/dbraw/zinc/03/72/52/583037252.db2.gz VHSWTLAIRFPJLH-NXEZZACHSA-N 1 0 196.294 0.711 20 30 ACEDRO N#CC1CN(C(=O)C[NH+]2CCCC2)C1 823149529 583039213 /nfs/dbraw/zinc/03/92/13/583039213.db2.gz KCHXGGBNYXLEKU-UHFFFAOYSA-N 1 0 193.250 0.064 20 30 ACEDRO CC#CCN(C)C(=O)C[NH+]1CCCC1 823207704 583039730 /nfs/dbraw/zinc/03/97/30/583039730.db2.gz PTESWVZLEBIKEL-UHFFFAOYSA-N 1 0 194.278 0.564 20 30 ACEDRO C#CCN(CC)C(=O)C1([NH+](C)C)CC1 823414673 583040172 /nfs/dbraw/zinc/04/01/72/583040172.db2.gz JQLGHIIKPYFSSD-UHFFFAOYSA-N 1 0 194.278 0.562 20 30 ACEDRO C#CC[N@@H+]1CCC[C@H](n2ccnn2)C1 823475674 583041402 /nfs/dbraw/zinc/04/14/02/583041402.db2.gz LLDOQXFIVMPBLB-JTQLQIEISA-N 1 0 190.250 0.548 20 30 ACEDRO C#CC[N@@H+]1CCC[C@@H](n2ccnn2)C1 823475675 583041568 /nfs/dbraw/zinc/04/15/68/583041568.db2.gz LLDOQXFIVMPBLB-SNVBAGLBSA-N 1 0 190.250 0.548 20 30 ACEDRO C#CCOCC[NH2+][C@@H]1CSC[C@@H]1C 824153511 583043254 /nfs/dbraw/zinc/04/32/54/583043254.db2.gz NHYOHTHBMLCFKF-VHSXEESVSA-N 1 0 199.319 0.977 20 30 ACEDRO C#CCOCC[NH2+][C@@H]1CSC[C@H]1C 824153509 583043643 /nfs/dbraw/zinc/04/36/43/583043643.db2.gz NHYOHTHBMLCFKF-NXEZZACHSA-N 1 0 199.319 0.977 20 30 ACEDRO C#CCOCC[NH2+][C@H]1CSC[C@@H]1C 824153510 583043701 /nfs/dbraw/zinc/04/37/01/583043701.db2.gz NHYOHTHBMLCFKF-UWVGGRQHSA-N 1 0 199.319 0.977 20 30 ACEDRO C#CCOCC[NH2+][C@H]1CSC[C@H]1C 824153512 583043863 /nfs/dbraw/zinc/04/38/63/583043863.db2.gz NHYOHTHBMLCFKF-ZJUUUORDSA-N 1 0 199.319 0.977 20 30 ACEDRO C#CCCNC(=O)[C@@H]1CC[N@H+](C)[C@@H]1C 825827397 583049523 /nfs/dbraw/zinc/04/95/23/583049523.db2.gz RGVYJBCJIQBUFI-NXEZZACHSA-N 1 0 194.278 0.466 20 30 ACEDRO C#Cc1cnc(NCC[NH+](C)C)nc1 827269887 583053549 /nfs/dbraw/zinc/05/35/49/583053549.db2.gz DWHONFICUZSOMI-UHFFFAOYSA-N 1 0 190.250 0.431 20 30 ACEDRO C#CCCNC(=O)C1([NH+](C)C)CC1 827691785 583055822 /nfs/dbraw/zinc/05/58/22/583055822.db2.gz BXPIEIMLTJJDAD-UHFFFAOYSA-N 1 0 180.251 0.220 20 30 ACEDRO CC(C)C#CC(=O)NCc1c[nH]cn1 828361612 583058386 /nfs/dbraw/zinc/05/83/86/583058386.db2.gz VKTCAIPDQJQBSU-UHFFFAOYSA-N 1 0 191.234 0.685 20 30 ACEDRO C=CCC[N@@H+](C)CC[S@@](C)=O 828401613 583058502 /nfs/dbraw/zinc/05/85/02/583058502.db2.gz PCVNOODWLQGIHL-LLVKDONJSA-N 1 0 175.297 0.873 20 30 ACEDRO C=CCC[N@@H+](C)CC[S@](C)=O 828401615 583058618 /nfs/dbraw/zinc/05/86/18/583058618.db2.gz PCVNOODWLQGIHL-NSHDSACASA-N 1 0 175.297 0.873 20 30 ACEDRO C#CC[N@@H+](CC[C@H](C)O)C1CC1 828890928 583060597 /nfs/dbraw/zinc/06/05/97/583060597.db2.gz FYRPAHCMOBXLNZ-VIFPVBQESA-N 1 0 167.252 0.855 20 30 ACEDRO C#CC[N@H+](C[C@H]1COCCO1)C1CC1 828891303 583060763 /nfs/dbraw/zinc/06/07/63/583060763.db2.gz MLLKULUAJLTNGU-NSHDSACASA-N 1 0 195.262 0.499 20 30 ACEDRO C#CC[N@H+](C[C@@H]1COCCO1)C1CC1 828891302 583060780 /nfs/dbraw/zinc/06/07/80/583060780.db2.gz MLLKULUAJLTNGU-LLVKDONJSA-N 1 0 195.262 0.499 20 30 ACEDRO C#C[C@H](C)NC(=O)[C@@H]1CC[N@H+](C)[C@@H]1C 828857441 583060912 /nfs/dbraw/zinc/06/09/12/583060912.db2.gz CFDWEEQKJLXETO-IVZWLZJFSA-N 1 0 194.278 0.465 20 30 ACEDRO C#CC[N@@H+](CC[C@@H](C)O)C1CC1 828890927 583061228 /nfs/dbraw/zinc/06/12/28/583061228.db2.gz FYRPAHCMOBXLNZ-SECBINFHSA-N 1 0 167.252 0.855 20 30 ACEDRO C#C[C@H](C)[N@@H+](C)CC[C@@H](C)O 829282723 583061716 /nfs/dbraw/zinc/06/17/16/583061716.db2.gz ADPCXFVUDASVHK-DTWKUNHWSA-N 1 0 155.241 0.711 20 30 ACEDRO C#CC(C)(C)[N@H+](C)CC[S@@](C)=O 829243923 583061719 /nfs/dbraw/zinc/06/17/19/583061719.db2.gz NNWKGDFBBYKMSK-GFCCVEGCSA-N 1 0 187.308 0.709 20 30 ACEDRO C#C[C@@H](C)[N@@H+](C)CC[C@H](C)O 829282721 583061985 /nfs/dbraw/zinc/06/19/85/583061985.db2.gz ADPCXFVUDASVHK-BDAKNGLRSA-N 1 0 155.241 0.711 20 30 ACEDRO C#CC(C)(C)[N@H+](C)CC[S@](C)=O 829243933 583062245 /nfs/dbraw/zinc/06/22/45/583062245.db2.gz NNWKGDFBBYKMSK-LBPRGKRZSA-N 1 0 187.308 0.709 20 30 ACEDRO C#C[C@H](C)[N@@H+](C)CC[C@H](C)O 829282724 583062346 /nfs/dbraw/zinc/06/23/46/583062346.db2.gz ADPCXFVUDASVHK-IUCAKERBSA-N 1 0 155.241 0.711 20 30 ACEDRO C#C[C@@H](C)[N@@H+](C)CC[C@@H](C)O 829282726 583062383 /nfs/dbraw/zinc/06/23/83/583062383.db2.gz ADPCXFVUDASVHK-RKDXNWHRSA-N 1 0 155.241 0.711 20 30 ACEDRO C#CC1CC[NH+]([C@H](C)C(N)=O)CC1 830311126 583066786 /nfs/dbraw/zinc/06/67/86/583066786.db2.gz FEHGPVHTADGAHO-MRVPVSSYSA-N 1 0 180.251 0.205 20 30 ACEDRO C#CCN(C(C)C)C1COC1 830218030 583066289 /nfs/dbraw/zinc/06/62/89/583066289.db2.gz WRVURKYNBTZICE-UHFFFAOYSA-N 1 0 153.225 0.729 20 30 ACEDRO C#CCC[N@H+](C1CC1)C1COC1 830235842 583066336 /nfs/dbraw/zinc/06/63/36/583066336.db2.gz NPTLNCGUAHWNKX-UHFFFAOYSA-N 1 0 165.236 0.873 20 30 ACEDRO C#CCCC[NH2+][C@@H]1COC[C@H]1OC 830103561 583066434 /nfs/dbraw/zinc/06/64/34/583066434.db2.gz VPNCYADSIFEYTJ-NXEZZACHSA-N 1 0 183.251 0.403 20 30 ACEDRO C#CC1CC[NH+](CCC(=O)NC)CC1 830316365 583066742 /nfs/dbraw/zinc/06/67/42/583066742.db2.gz PHBYSPHIKFMMAD-UHFFFAOYSA-N 1 0 194.278 0.468 20 30 ACEDRO C#CC1CC[NH+](CCOC)CC1 830305811 583066840 /nfs/dbraw/zinc/06/68/40/583066840.db2.gz VVCTVFQMBKXXHF-UHFFFAOYSA-N 1 0 167.252 0.978 20 30 ACEDRO C#CC1CC[NH+]([C@@H](C)C(N)=O)CC1 830311127 583066845 /nfs/dbraw/zinc/06/68/45/583066845.db2.gz FEHGPVHTADGAHO-QMMMGPOBSA-N 1 0 180.251 0.205 20 30 ACEDRO C#CC1CC[NH+](C[C@@H](O)COC)CC1 830321279 583066849 /nfs/dbraw/zinc/06/68/49/583066849.db2.gz DXPDPKAJASFSJH-LLVKDONJSA-N 1 0 197.278 0.339 20 30 ACEDRO C#CC1CC[NH+](CC(=O)NC)CC1 830311123 583066890 /nfs/dbraw/zinc/06/68/90/583066890.db2.gz FADFGSNRIIPRGV-UHFFFAOYSA-N 1 0 180.251 0.078 20 30 ACEDRO C#CC1CC[NH+](C[C@H](O)COC)CC1 830321280 583066935 /nfs/dbraw/zinc/06/69/35/583066935.db2.gz DXPDPKAJASFSJH-NSHDSACASA-N 1 0 197.278 0.339 20 30 ACEDRO C#CC1CC[NH+](CC(=O)NCC)CC1 830301698 583067016 /nfs/dbraw/zinc/06/70/16/583067016.db2.gz RZFPQZSKZDGCDC-UHFFFAOYSA-N 1 0 194.278 0.468 20 30 ACEDRO C#CC1CC[NH+](CC(=O)N(C)C)CC1 830301407 583067043 /nfs/dbraw/zinc/06/70/43/583067043.db2.gz MHJUGICPGAWOCP-UHFFFAOYSA-N 1 0 194.278 0.420 20 30 ACEDRO C#CCCC[N@@H+](C)C(C)(C)C(N)=O 830306793 583067050 /nfs/dbraw/zinc/06/70/50/583067050.db2.gz JAAIXQIODVYFDY-UHFFFAOYSA-N 1 0 182.267 0.596 20 30 ACEDRO C#CCNC(=O)CC[N@H+]1CC[C@H](F)C1 830479628 583067469 /nfs/dbraw/zinc/06/74/69/583067469.db2.gz IRWUKAGIUQQQGY-VIFPVBQESA-N 1 0 198.241 0.170 20 30 ACEDRO C#CCNC(=O)CC[N@H+]1CC[C@@H](F)C1 830479621 583067577 /nfs/dbraw/zinc/06/75/77/583067577.db2.gz IRWUKAGIUQQQGY-SECBINFHSA-N 1 0 198.241 0.170 20 30 ACEDRO C=CC[N@H+]1CC[C@@H](OC(=O)N(C)C)C1 830486799 583067642 /nfs/dbraw/zinc/06/76/42/583067642.db2.gz IUCXTVJDVJFESD-SECBINFHSA-N 1 0 198.266 0.945 20 30 ACEDRO C=CC[N@H+]1CC[C@H](OC(=O)N(C)C)C1 830486800 583067838 /nfs/dbraw/zinc/06/78/38/583067838.db2.gz IUCXTVJDVJFESD-VIFPVBQESA-N 1 0 198.266 0.945 20 30 ACEDRO C[N@H+](CC(=O)NCCC#N)C(C)(C)C 830545762 583068541 /nfs/dbraw/zinc/06/85/41/583068541.db2.gz NIAJVAZQZTWVBG-UHFFFAOYSA-N 1 0 197.282 0.747 20 30 ACEDRO C#CCNC(=O)CC[N@@H+](C)C(C)(C)C 830566270 583068731 /nfs/dbraw/zinc/06/87/31/583068731.db2.gz NSTHCBPWFSISBH-UHFFFAOYSA-N 1 0 196.294 0.856 20 30 ACEDRO C#CC[NH2+][C@H](C(=O)N(C)CC)C(C)C 830858484 583070581 /nfs/dbraw/zinc/07/05/81/583070581.db2.gz AAOZWGWCOIAHIV-JTQLQIEISA-N 1 0 196.294 0.712 20 30 ACEDRO CC(C)C#CC(=O)NCCN1CCC1 830939150 583071329 /nfs/dbraw/zinc/07/13/29/583071329.db2.gz XQMUOKPCPFBPEX-UHFFFAOYSA-N 1 0 194.278 0.468 20 30 ACEDRO C[C@H]([NH3+])C[C@@H](C)NC(=O)NCCC#N 831155940 583071445 /nfs/dbraw/zinc/07/14/45/583071445.db2.gz NQVVAGNVZHVGIU-JGVFFNPUSA-N 1 0 198.270 0.325 20 30 ACEDRO C#CCN1CC[C@H]2COC(=O)N[C@@H]2C1 830959542 583071461 /nfs/dbraw/zinc/07/14/61/583071461.db2.gz NHPQWGXVWOYABL-DTWKUNHWSA-N 1 0 194.234 0.050 20 30 ACEDRO C[C@@H]([NH3+])C[C@@H](C)NC(=O)NCCC#N 831155937 583071502 /nfs/dbraw/zinc/07/15/02/583071502.db2.gz NQVVAGNVZHVGIU-HTQZYQBOSA-N 1 0 198.270 0.325 20 30 ACEDRO C[C@H]([NH3+])C[C@H](C)NC(=O)NCCC#N 831155942 583071724 /nfs/dbraw/zinc/07/17/24/583071724.db2.gz NQVVAGNVZHVGIU-YUMQZZPRSA-N 1 0 198.270 0.325 20 30 ACEDRO C=CCONC(=O)N[C@]1(C)CC[NH2+]C1 831098564 583071745 /nfs/dbraw/zinc/07/17/45/583071745.db2.gz PVZNTLQUYLXKQJ-SECBINFHSA-N 1 0 199.254 0.155 20 30 ACEDRO C[C@@H](C[C@@H](C)[NH3+])NC(=O)NCCC#N 831155941 583071761 /nfs/dbraw/zinc/07/17/61/583071761.db2.gz NQVVAGNVZHVGIU-SFYZADRCSA-N 1 0 198.270 0.325 20 30 ACEDRO C=CCONC(=O)N[C@@]1(C)CC[NH2+]C1 831098565 583071909 /nfs/dbraw/zinc/07/19/09/583071909.db2.gz PVZNTLQUYLXKQJ-VIFPVBQESA-N 1 0 199.254 0.155 20 30 ACEDRO C=CC[N@@H+]1CC[C@@H]2COC(=O)N[C@H]2C1 830943299 583071918 /nfs/dbraw/zinc/07/19/18/583071918.db2.gz DZQZEKDWCCRMCW-BDAKNGLRSA-N 1 0 196.250 0.603 20 30 ACEDRO C#CCNC(=O)NCCCCCC[NH3+] 831251783 583072059 /nfs/dbraw/zinc/07/20/59/583072059.db2.gz BMAWYYHZPFFGNQ-UHFFFAOYSA-N 1 0 197.282 0.438 20 30 ACEDRO C#CCN(C)C(=O)N[C@H](C)C[C@H](C)[NH3+] 831217782 583072077 /nfs/dbraw/zinc/07/20/77/583072077.db2.gz KLNWNXHLJHWJBV-DTWKUNHWSA-N 1 0 197.282 0.387 20 30 ACEDRO C#CCCNC(=O)N[C@@H](C)C[C@@H](C)[NH3+] 831212665 583072098 /nfs/dbraw/zinc/07/20/98/583072098.db2.gz UHIWXFXRPJXQKA-BDAKNGLRSA-N 1 0 197.282 0.435 20 30 ACEDRO C#CCN(C)C(=O)N[C@@H](C)C[C@H](C)[NH3+] 831217783 583072102 /nfs/dbraw/zinc/07/21/02/583072102.db2.gz KLNWNXHLJHWJBV-IUCAKERBSA-N 1 0 197.282 0.387 20 30 ACEDRO C#CCCNC(=O)N[C@H](C)C[C@@H](C)[NH3+] 831212669 583072155 /nfs/dbraw/zinc/07/21/55/583072155.db2.gz UHIWXFXRPJXQKA-RKDXNWHRSA-N 1 0 197.282 0.435 20 30 ACEDRO C#C[C@H](C)NC(=O)N[C@@H](C)C[C@@H](C)[NH3+] 831218260 583072241 /nfs/dbraw/zinc/07/22/41/583072241.db2.gz ZLLOOXAEVVOFPM-VGMNWLOBSA-N 1 0 197.282 0.433 20 30 ACEDRO C#C[C@H](C)NC(=O)N[C@H](C)C[C@@H](C)[NH3+] 831218259 583072292 /nfs/dbraw/zinc/07/22/92/583072292.db2.gz ZLLOOXAEVVOFPM-HRDYMLBCSA-N 1 0 197.282 0.433 20 30 ACEDRO C#CCN(C)C(=O)N[C@@H](C)C[C@@H](C)[NH3+] 831217781 583072332 /nfs/dbraw/zinc/07/23/32/583072332.db2.gz KLNWNXHLJHWJBV-BDAKNGLRSA-N 1 0 197.282 0.387 20 30 ACEDRO C#CCNC(=O)N[C@H](C)C[C@H](C)[NH3+] 831203360 583072344 /nfs/dbraw/zinc/07/23/44/583072344.db2.gz UFUAMGUCDVUIEG-JGVFFNPUSA-N 1 0 183.255 0.045 20 30 ACEDRO C#CCNC(=O)N[C@@H](C)C[C@@H](C)[NH3+] 831203362 583072376 /nfs/dbraw/zinc/07/23/76/583072376.db2.gz UFUAMGUCDVUIEG-SFYZADRCSA-N 1 0 183.255 0.045 20 30 ACEDRO C#CCNC(=O)N[C@@H](C)C[C@H](C)[NH3+] 831203363 583072380 /nfs/dbraw/zinc/07/23/80/583072380.db2.gz UFUAMGUCDVUIEG-YUMQZZPRSA-N 1 0 183.255 0.045 20 30 ACEDRO C#CCN(C)C(=O)N[C@H](C)C[C@@H](C)[NH3+] 831217784 583072392 /nfs/dbraw/zinc/07/23/92/583072392.db2.gz KLNWNXHLJHWJBV-RKDXNWHRSA-N 1 0 197.282 0.387 20 30 ACEDRO C#C[C@H](C)NC(=O)N[C@H](C)C[C@H](C)[NH3+] 831218261 583072411 /nfs/dbraw/zinc/07/24/11/583072411.db2.gz ZLLOOXAEVVOFPM-XHNCKOQMSA-N 1 0 197.282 0.433 20 30 ACEDRO C#C[C@H](C)NC(=O)N[C@@H](C)C[C@H](C)[NH3+] 831218258 583072483 /nfs/dbraw/zinc/07/24/83/583072483.db2.gz ZLLOOXAEVVOFPM-CIUDSAMLSA-N 1 0 197.282 0.433 20 30 ACEDRO C#CCCNC(=O)N[C@H](C)C[C@H](C)[NH3+] 831212667 583072510 /nfs/dbraw/zinc/07/25/10/583072510.db2.gz UHIWXFXRPJXQKA-DTWKUNHWSA-N 1 0 197.282 0.435 20 30 ACEDRO C#CCCNC(=O)N[C@@H](C)C[C@H](C)[NH3+] 831212668 583072620 /nfs/dbraw/zinc/07/26/20/583072620.db2.gz UHIWXFXRPJXQKA-IUCAKERBSA-N 1 0 197.282 0.435 20 30 ACEDRO C#CCNC(=O)N[C@H](C)C[C@@H](C)[NH3+] 831203352 583072655 /nfs/dbraw/zinc/07/26/55/583072655.db2.gz UFUAMGUCDVUIEG-HTQZYQBOSA-N 1 0 183.255 0.045 20 30 ACEDRO CC(C)C#CC(=O)N1CC([NH+](C)C)C1 831429310 583073293 /nfs/dbraw/zinc/07/32/93/583073293.db2.gz KOHMUTAEYGDIIV-UHFFFAOYSA-N 1 0 194.278 0.418 20 30 ACEDRO C#CC[NH2+][C@@H]1CCO[C@H]1C=C 831679443 583075772 /nfs/dbraw/zinc/07/57/72/583075772.db2.gz XQHZREVDWPCMGA-BDAKNGLRSA-N 1 0 151.209 0.553 20 30 ACEDRO CC#CCCNC(=O)Cc1ncc[nH]1 831824053 583076045 /nfs/dbraw/zinc/07/60/45/583076045.db2.gz SUTCADCUGOVLDW-UHFFFAOYSA-N 1 0 191.234 0.482 20 30 ACEDRO C#CCC[N@H+]1CC[C@@H](O)[C@H]1C 832220237 583076644 /nfs/dbraw/zinc/07/66/44/583076644.db2.gz PJGNBWOMILWURP-RKDXNWHRSA-N 1 0 153.225 0.465 20 30 ACEDRO C#CCN1CC[N@H+](CC#C)CC(C)C1 832317500 583077165 /nfs/dbraw/zinc/07/71/65/583077165.db2.gz KCEBMGQQLQUYFX-UHFFFAOYSA-N 1 0 190.290 0.507 20 30 ACEDRO C#CC[NH2+][C@H]1CCC[C@H]1C(=O)OCC 832072200 583077247 /nfs/dbraw/zinc/07/72/47/583077247.db2.gz NPWBHVSUESFCPC-ZJUUUORDSA-N 1 0 195.262 0.941 20 30 ACEDRO C#C[C@H](C)NC(=O)C1([NH+](C)C)CC1 832431434 583077789 /nfs/dbraw/zinc/07/77/89/583077789.db2.gz OZQFEXKBGDEXTF-QMMMGPOBSA-N 1 0 180.251 0.219 20 30 ACEDRO C#C[C@@H](C)NC(=O)C1([NH+](C)C)CC1 832431433 583078274 /nfs/dbraw/zinc/07/82/74/583078274.db2.gz OZQFEXKBGDEXTF-MRVPVSSYSA-N 1 0 180.251 0.219 20 30 ACEDRO C#CC[NH2+][C@@H]1COC[C@H]1OCC 832446402 583078286 /nfs/dbraw/zinc/07/82/86/583078286.db2.gz SYJXHSVPCIWIKA-RKDXNWHRSA-N 1 0 169.224 0.013 20 30 ACEDRO CC#CC(=O)N[C@@H]1CCC[C@H]1[NH+](C)C 832495642 583078592 /nfs/dbraw/zinc/07/85/92/583078592.db2.gz BCXHKTYUFJVHOX-NXEZZACHSA-N 1 0 194.278 0.609 20 30 ACEDRO C#CCC[NH2+][C@@H]1COC[C@H]1OCC 832456342 583078737 /nfs/dbraw/zinc/07/87/37/583078737.db2.gz WTNOCHZUKLEPKB-NXEZZACHSA-N 1 0 183.251 0.403 20 30 ACEDRO C#CCCC[NH2+][C@@H]1COC[C@H]1OCC 832455372 583079303 /nfs/dbraw/zinc/07/93/03/583079303.db2.gz FNVZKPFAFSIXHL-GHMZBOCLSA-N 1 0 197.278 0.793 20 30 ACEDRO C#CCN(C)C(=O)C1([NH+](C)C)CC1 834320318 583085480 /nfs/dbraw/zinc/08/54/80/583085480.db2.gz IXIBNLUPSWZBOO-UHFFFAOYSA-N 1 0 180.251 0.172 20 30 ACEDRO C#CCNC(=O)CC[NH2+]CC1CCC1 834362979 583085572 /nfs/dbraw/zinc/08/55/72/583085572.db2.gz QLQXSXOHCPWPGA-UHFFFAOYSA-N 1 0 194.278 0.516 20 30 ACEDRO C#C[C@@H](CC)NC(=O)C1([NH+](C)C)CC1 834381721 583085678 /nfs/dbraw/zinc/08/56/78/583085678.db2.gz SDKBBRCZINEFTG-VIFPVBQESA-N 1 0 194.278 0.609 20 30 ACEDRO C#CCNC(=O)CC[NH+]1CC(C)(C)C1 834374412 583085798 /nfs/dbraw/zinc/08/57/98/583085798.db2.gz QQMPKAGXAAVNAP-UHFFFAOYSA-N 1 0 194.278 0.468 20 30 ACEDRO C#C[C@H](CC)NC(=O)C1([NH+](C)C)CC1 834381720 583085926 /nfs/dbraw/zinc/08/59/26/583085926.db2.gz SDKBBRCZINEFTG-SECBINFHSA-N 1 0 194.278 0.609 20 30 ACEDRO C#CCNC(=O)CC[NH2+]CCCCC 834353813 583085937 /nfs/dbraw/zinc/08/59/37/583085937.db2.gz NDLUKVRDGOSRKC-UHFFFAOYSA-N 1 0 196.294 0.906 20 30 ACEDRO C#C[C@H](C)N(C)C(=O)Cc1ncc[nH]1 834547909 583086546 /nfs/dbraw/zinc/08/65/46/583086546.db2.gz MPYIERGXNWILGB-QMMMGPOBSA-N 1 0 191.234 0.432 20 30 ACEDRO C#C[C@@H](C)N(C)C(=O)Cc1ncc[nH]1 834547908 583086638 /nfs/dbraw/zinc/08/66/38/583086638.db2.gz MPYIERGXNWILGB-MRVPVSSYSA-N 1 0 191.234 0.432 20 30 ACEDRO C[NH+](C)C1(C(=O)NCCC#N)CC1 834651839 583087046 /nfs/dbraw/zinc/08/70/46/583087046.db2.gz DILWSQWOSPOOEH-UHFFFAOYSA-N 1 0 181.239 0.110 20 30 ACEDRO C=CCC[C@H](CO)[NH2+][C@H](C)CCO 834905492 583087364 /nfs/dbraw/zinc/08/73/64/583087364.db2.gz XFTGDIIDVYQYMB-NXEZZACHSA-N 1 0 187.283 0.674 20 30 ACEDRO C=CCC[C@@H](CO)[NH2+][C@@H](C)CCO 834905493 583087413 /nfs/dbraw/zinc/08/74/13/583087413.db2.gz XFTGDIIDVYQYMB-UWVGGRQHSA-N 1 0 187.283 0.674 20 30 ACEDRO C=CCC[C@@H](CO)[NH2+][C@H](C)CCO 834905495 583087558 /nfs/dbraw/zinc/08/75/58/583087558.db2.gz XFTGDIIDVYQYMB-ZJUUUORDSA-N 1 0 187.283 0.674 20 30 ACEDRO C=CCC[C@H](CO)[NH2+][C@@H](C)CCO 834905494 583087618 /nfs/dbraw/zinc/08/76/18/583087618.db2.gz XFTGDIIDVYQYMB-VHSXEESVSA-N 1 0 187.283 0.674 20 30 ACEDRO C#CCNN=C(C)C1CC[NH+](C)CC1 835007791 583092067 /nfs/dbraw/zinc/09/20/67/583092067.db2.gz BJYSXVAEKQRIIN-UHFFFAOYSA-N 1 0 193.294 0.927 20 30 ACEDRO C#CCNN=C1CC[N@@H+](CC)C[C@H]1C 835008352 583092476 /nfs/dbraw/zinc/09/24/76/583092476.db2.gz YUMAFHATQOHAIV-SNVBAGLBSA-N 1 0 193.294 0.927 20 30 ACEDRO C#CCNN=C1CN(C2CC2)C[C@H]1C 835007847 583092545 /nfs/dbraw/zinc/09/25/45/583092545.db2.gz JBBGOCCILUTNAJ-SECBINFHSA-N 1 0 191.278 0.679 20 30 ACEDRO C#CCNN=C1C[C@@H](C)N(C2CC2)C1 835008041 583092569 /nfs/dbraw/zinc/09/25/69/583092569.db2.gz QDOVXUWQIYKFNS-SECBINFHSA-N 1 0 191.278 0.822 20 30 ACEDRO C#CCNN=C1CC[N@@H+](CC)C[C@@H]1C 835008351 583092719 /nfs/dbraw/zinc/09/27/19/583092719.db2.gz YUMAFHATQOHAIV-JTQLQIEISA-N 1 0 193.294 0.927 20 30 ACEDRO C#CCNN=C1C[C@H](C)N(C2CC2)C1 835008042 583092799 /nfs/dbraw/zinc/09/27/99/583092799.db2.gz QDOVXUWQIYKFNS-VIFPVBQESA-N 1 0 191.278 0.822 20 30 ACEDRO C#CCNN=C1CN(C)C[C@@H]1C 835007970 583092893 /nfs/dbraw/zinc/09/28/93/583092893.db2.gz LWNYNDCWYXOBKF-QMMMGPOBSA-N 1 0 165.240 0.147 20 30 ACEDRO C#CCNN=C1CN(C)C[C@H]1C 835007963 583092900 /nfs/dbraw/zinc/09/29/00/583092900.db2.gz LWNYNDCWYXOBKF-MRVPVSSYSA-N 1 0 165.240 0.147 20 30 ACEDRO C#CCCNC(=O)NC[C@H](C)[NH+](C)C 836301638 583101447 /nfs/dbraw/zinc/10/14/47/583101447.db2.gz PSQZXQKPKQVTLX-VIFPVBQESA-N 1 0 197.282 0.259 20 30 ACEDRO C#C[C@H](C)NC(=O)NC[C@H](C)[NH+](C)C 836407533 583102207 /nfs/dbraw/zinc/10/22/07/583102207.db2.gz OQAAPLXQQCCECH-IUCAKERBSA-N 1 0 197.282 0.257 20 30 ACEDRO C#C[C@@H](C)NC(=O)NC[C@H](C)[NH+](C)C 836407290 583102230 /nfs/dbraw/zinc/10/22/30/583102230.db2.gz OQAAPLXQQCCECH-BDAKNGLRSA-N 1 0 197.282 0.257 20 30 ACEDRO C=C(C[NH+](C)C)C(=O)NOC1CCC1 836800239 583102762 /nfs/dbraw/zinc/10/27/62/583102762.db2.gz UFSGLURISUZRME-UHFFFAOYSA-N 1 0 198.266 0.705 20 30 ACEDRO C=C(C[NH+](C)C)C(=O)NOC(C)C 836799465 583103129 /nfs/dbraw/zinc/10/31/29/583103129.db2.gz TWXOYUQKXKXVOX-UHFFFAOYSA-N 1 0 186.255 0.560 20 30 ACEDRO C#CC(=O)N1CC[N@@H+](CC)C[C@H]1CC 836948162 583104206 /nfs/dbraw/zinc/10/42/06/583104206.db2.gz OYRCTDVQIAMUBE-SNVBAGLBSA-N 1 0 194.278 0.562 20 30 ACEDRO C#CC(=O)N1CC[N@@H+](CC)C[C@@H]1CC 836948160 583104572 /nfs/dbraw/zinc/10/45/72/583104572.db2.gz OYRCTDVQIAMUBE-JTQLQIEISA-N 1 0 194.278 0.562 20 30 ACEDRO C=CCONC(=O)[C@@H]1CC[N@@H+](C)C1 837047052 583105075 /nfs/dbraw/zinc/10/50/75/583105075.db2.gz VRDXEWPEFJBOHI-MRVPVSSYSA-N 1 0 184.239 0.172 20 30 ACEDRO C=CCONC(=O)[C@H]1CC[N@@H+](C)C1 837047056 583105302 /nfs/dbraw/zinc/10/53/02/583105302.db2.gz VRDXEWPEFJBOHI-QMMMGPOBSA-N 1 0 184.239 0.172 20 30 ACEDRO C=CCONC(=O)C(=C)C[NH+](C)C 837048929 583106505 /nfs/dbraw/zinc/10/65/05/583106505.db2.gz RZYRDCLUZGXQOT-UHFFFAOYSA-N 1 0 184.239 0.338 20 30 ACEDRO C=C(C[NH+](C)C)C(=O)NC1CCC1 837228071 583107093 /nfs/dbraw/zinc/10/70/93/583107093.db2.gz UYJRLEPGTILJLB-UHFFFAOYSA-N 1 0 182.267 0.773 20 30 ACEDRO C=C(C[NH+](C)C)C(=O)N1CC(CC)C1 837260173 583107257 /nfs/dbraw/zinc/10/72/57/583107257.db2.gz ZDSVZVQFVXNZRC-UHFFFAOYSA-N 1 0 196.294 0.973 20 30 ACEDRO C[C@H](CNC(=O)C#CC1CC1)[NH+](C)C 837336573 583107488 /nfs/dbraw/zinc/10/74/88/583107488.db2.gz JVODOMMGVIRVKU-SECBINFHSA-N 1 0 194.278 0.466 20 30 ACEDRO C[C@@H](CNC(=O)C#CC1CC1)[NH+](C)C 837336577 583107805 /nfs/dbraw/zinc/10/78/05/583107805.db2.gz JVODOMMGVIRVKU-VIFPVBQESA-N 1 0 194.278 0.466 20 30 ACEDRO C[NH+](C)CCNC(=O)C#CC(C)(C)C 837306648 583107879 /nfs/dbraw/zinc/10/78/79/583107879.db2.gz DKKQOXPXEVSNMG-UHFFFAOYSA-N 1 0 196.294 0.714 20 30 ACEDRO C#CCNC(=O)NC(C)(C)C[NH+](C)C 837362409 583108185 /nfs/dbraw/zinc/10/81/85/583108185.db2.gz GPEHPARUNCYEAH-UHFFFAOYSA-N 1 0 197.282 0.259 20 30 ACEDRO C[NH+](C)C1CN(C(=O)C#CC2CC2)C1 837503311 583108737 /nfs/dbraw/zinc/10/87/37/583108737.db2.gz VPINQYPOCGIJQX-UHFFFAOYSA-N 1 0 192.262 0.172 20 30 ACEDRO CN(CC[NH+](C)C)C(=O)C#CC1CC1 837451170 583108855 /nfs/dbraw/zinc/10/88/55/583108855.db2.gz SHPGMTKABWUGSJ-UHFFFAOYSA-N 1 0 194.278 0.420 20 30 ACEDRO C#CC[N@@H+](C)CCCNC(=S)NC 840759060 583111078 /nfs/dbraw/zinc/11/10/78/583111078.db2.gz TVGYAANVCHRVDV-UHFFFAOYSA-N 1 0 199.323 0.035 20 30 ACEDRO C#CCNC(=O)N[C@H]1CCC[C@H]([NH3+])C1 841507144 583114531 /nfs/dbraw/zinc/11/45/31/583114531.db2.gz OVVORYVCXNLKIW-IUCAKERBSA-N 1 0 195.266 0.189 20 30 ACEDRO C#CCNC(=O)N[C@@H]1CCC[NH2+][C@@H]1C 841507283 583114542 /nfs/dbraw/zinc/11/45/42/583114542.db2.gz ZLMWZDIMELCYCN-RKDXNWHRSA-N 1 0 195.266 0.059 20 30 ACEDRO C#CCNC(=O)N1CC[NH2+][C@@H](C)[C@H]1C 841507187 583114570 /nfs/dbraw/zinc/11/45/70/583114570.db2.gz SMSMDEDOILPBRL-DTWKUNHWSA-N 1 0 195.266 0.011 20 30 ACEDRO C#CCNC(=O)N[C@@H](C)CCCC[NH3+] 841507780 583114589 /nfs/dbraw/zinc/11/45/89/583114589.db2.gz SGWWELZYQQTWCG-VIFPVBQESA-N 1 0 197.282 0.436 20 30 ACEDRO C#CCNC(=O)NCCC[NH2+]C1CC1 841507375 583114603 /nfs/dbraw/zinc/11/46/03/583114603.db2.gz DLYHZJPMSZQEGC-UHFFFAOYSA-N 1 0 195.266 0.061 20 30 ACEDRO C#CCNC(=O)N1CC[NH2+][C@H](C)[C@H]1C 841507189 583114608 /nfs/dbraw/zinc/11/46/08/583114608.db2.gz SMSMDEDOILPBRL-RKDXNWHRSA-N 1 0 195.266 0.011 20 30 ACEDRO C#CCNC(=O)N[C@@H](C[NH3+])CCCC 841506426 583114617 /nfs/dbraw/zinc/11/46/17/583114617.db2.gz MKNUVVBMNYFHNS-SECBINFHSA-N 1 0 197.282 0.436 20 30 ACEDRO C#CCNC(=O)NCCC[NH2+]C(C)C 841506480 583114651 /nfs/dbraw/zinc/11/46/51/583114651.db2.gz YHVVXTBSZQLWQH-UHFFFAOYSA-N 1 0 197.282 0.307 20 30 ACEDRO C#CCNC(=O)NC[C@@H]1CCCC[NH2+]1 841507676 583114667 /nfs/dbraw/zinc/11/46/67/583114667.db2.gz OITVBNJAJGVHFK-VIFPVBQESA-N 1 0 195.266 0.061 20 30 ACEDRO C#CCNC(=O)N[C@@H]1CCC[C@H]([NH3+])C1 841507143 583114726 /nfs/dbraw/zinc/11/47/26/583114726.db2.gz OVVORYVCXNLKIW-DTWKUNHWSA-N 1 0 195.266 0.189 20 30 ACEDRO C#CCNC(=O)N[C@H]1CCC[C@@H]([NH3+])C1 841507142 583114753 /nfs/dbraw/zinc/11/47/53/583114753.db2.gz OVVORYVCXNLKIW-BDAKNGLRSA-N 1 0 195.266 0.189 20 30 ACEDRO C#CCNC(=O)NC[C@H]1CCCC[NH2+]1 841507675 583114783 /nfs/dbraw/zinc/11/47/83/583114783.db2.gz OITVBNJAJGVHFK-SECBINFHSA-N 1 0 195.266 0.061 20 30 ACEDRO C#CCNC(=O)N[C@H](C)CCCC[NH3+] 841507779 583114790 /nfs/dbraw/zinc/11/47/90/583114790.db2.gz SGWWELZYQQTWCG-SECBINFHSA-N 1 0 197.282 0.436 20 30 ACEDRO C#CCNC(=O)NCC([NH3+])(CC)CC 841506334 583114844 /nfs/dbraw/zinc/11/48/44/583114844.db2.gz AMYBVXZLAPRKGF-UHFFFAOYSA-N 1 0 197.282 0.436 20 30 ACEDRO C#CCNC(=O)NC(CC)(CC)C[NH3+] 841506255 583114859 /nfs/dbraw/zinc/11/48/59/583114859.db2.gz CNHHMMBVIGDBOB-UHFFFAOYSA-N 1 0 197.282 0.436 20 30 ACEDRO C#CCNC(=O)N1CC[NH2+][C@@H](C)[C@@H]1C 841507188 583114924 /nfs/dbraw/zinc/11/49/24/583114924.db2.gz SMSMDEDOILPBRL-IUCAKERBSA-N 1 0 195.266 0.011 20 30 ACEDRO C#CCNC(=O)N[C@H](C[NH3+])CCCC 841506427 583114937 /nfs/dbraw/zinc/11/49/37/583114937.db2.gz MKNUVVBMNYFHNS-VIFPVBQESA-N 1 0 197.282 0.436 20 30 ACEDRO C#CCNC(=O)N[C@@H]1CCC[C@@H]([NH3+])C1 841507145 583114976 /nfs/dbraw/zinc/11/49/76/583114976.db2.gz OVVORYVCXNLKIW-RKDXNWHRSA-N 1 0 195.266 0.189 20 30 ACEDRO C#CCNC(=O)N1CC[NH2+][C@H](C)[C@@H]1C 841507186 583114994 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/nfs/dbraw/zinc/20/02/36/583200236.db2.gz QCTOBSMARDQAGC-LLVKDONJSA-N 1 0 197.278 0.387 20 30 ACEDRO C#CCOCC[N@H+]1CCC[C@@]1(C)CO 851935773 583200379 /nfs/dbraw/zinc/20/03/79/583200379.db2.gz HDRBXTVQYJZAOY-NSHDSACASA-N 1 0 197.278 0.483 20 30 ACEDRO C#CCOCC[N@H+]1CC[C@@H](C)[C@H]1CO 851971019 583200421 /nfs/dbraw/zinc/20/04/21/583200421.db2.gz DIVGGHCRMUUCNJ-GHMZBOCLSA-N 1 0 197.278 0.339 20 30 ACEDRO C#CCOCC[N@H+]1CC[C@H](C)[C@H]1CO 851971022 583200498 /nfs/dbraw/zinc/20/04/98/583200498.db2.gz DIVGGHCRMUUCNJ-WDEREUQCSA-N 1 0 197.278 0.339 20 30 ACEDRO C#CCOCC[N@H+]1CC[C@H]([C@@H](C)O)C1 851913302 583200623 /nfs/dbraw/zinc/20/06/23/583200623.db2.gz VWKFCZFYCHVZBK-MNOVXSKESA-N 1 0 197.278 0.339 20 30 ACEDRO C#CC[N@@H+](C[C@@H]1CCC(=O)O1)C1CC1 851938121 583200732 /nfs/dbraw/zinc/20/07/32/583200732.db2.gz JUTORPYZJJCRJT-JTQLQIEISA-N 1 0 193.246 0.790 20 30 ACEDRO C#CC[N@@H+](C[C@@H]1CNC(=O)C1)C1CC1 851938742 583200758 /nfs/dbraw/zinc/20/07/58/583200758.db2.gz XNHAXYHHEOPVHF-VIFPVBQESA-N 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CC#CC(=O)NOC1CC[NH+](C)CC1 854358201 583235646 /nfs/dbraw/zinc/23/56/46/583235646.db2.gz SJWLTQJURUMGJP-UHFFFAOYSA-N 1 0 196.250 0.152 20 30 ACEDRO C=C(C[NH+](C)C)C(=O)N1CCCCN1 854428074 583236567 /nfs/dbraw/zinc/23/65/67/583236567.db2.gz PNBGNUBBQHIYHW-UHFFFAOYSA-N 1 0 197.282 0.231 20 30 ACEDRO C#CCNC(=O)C[N@@H+](C)CC(C)(C)C 112259839 583237102 /nfs/dbraw/zinc/23/71/02/583237102.db2.gz RHNOWPRLOKHRBL-UHFFFAOYSA-N 1 0 196.294 0.714 20 30 ACEDRO CC(C)C#CC(=O)N[C@@H](C)C[NH+](C)C 854458668 583237260 /nfs/dbraw/zinc/23/72/60/583237260.db2.gz PGIJCOJLPWBMKG-JTQLQIEISA-N 1 0 196.294 0.712 20 30 ACEDRO CC#CC(=O)N1CC[C@@H]([NH+](C)C)[C@H]1C 854655797 583238690 /nfs/dbraw/zinc/23/86/90/583238690.db2.gz UOTLRNHJRKURAU-NXEZZACHSA-N 1 0 194.278 0.561 20 30 ACEDRO CC#CC(=O)N1CC[C@H]([NH+](C)C)[C@@H]1C 854655798 583238702 /nfs/dbraw/zinc/23/87/02/583238702.db2.gz UOTLRNHJRKURAU-UWVGGRQHSA-N 1 0 194.278 0.561 20 30 ACEDRO CC#CC(=O)N1CC[C@H]([NH+](C)C)[C@H]1C 854655800 583238709 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0 196.250 0.009 20 30 ACEDRO C[NH+](C)CCONC(=O)CCCC#N 854945411 583243775 /nfs/dbraw/zinc/24/37/75/583243775.db2.gz OQMGRJDGSIPEPX-UHFFFAOYSA-N 1 0 199.254 0.290 20 30 ACEDRO C=CCCNC(=O)C(=C)C[NH+](C)C 855383011 583246995 /nfs/dbraw/zinc/24/69/95/583246995.db2.gz LNGWFKPWXSLCQH-UHFFFAOYSA-N 1 0 182.267 0.797 20 30 ACEDRO CC#CC(=O)NCC[C@@H](C)[NH+](C)C 855415639 583248355 /nfs/dbraw/zinc/24/83/55/583248355.db2.gz LFKPLMFLQGKFFP-SECBINFHSA-N 1 0 182.267 0.466 20 30 ACEDRO CC#CC(=O)NCC[C@H](C)[NH+](C)C 855415640 583248381 /nfs/dbraw/zinc/24/83/81/583248381.db2.gz LFKPLMFLQGKFFP-VIFPVBQESA-N 1 0 182.267 0.466 20 30 ACEDRO C=C(C[NH+](C)C)C(=O)N[C@@H]1C=CCC1 855430895 583250827 /nfs/dbraw/zinc/25/08/27/583250827.db2.gz NJTFAUVGJILYQM-SNVBAGLBSA-N 1 0 194.278 0.939 20 30 ACEDRO C=C(C[NH+](C)C)C(=O)N[C@H]1C=CCC1 855430894 583251358 /nfs/dbraw/zinc/25/13/58/583251358.db2.gz NJTFAUVGJILYQM-JTQLQIEISA-N 1 0 194.278 0.939 20 30 ACEDRO CC#CC(=O)N[C@H]1CC[N@@H+](CCC)C1 856073668 583254722 /nfs/dbraw/zinc/25/47/22/583254722.db2.gz UWKUFAFIAWKYLT-JTQLQIEISA-N 1 0 194.278 0.610 20 30 ACEDRO CC#CC(=O)N[C@@H]1CC[N@@H+](CCC)C1 856073669 583254773 /nfs/dbraw/zinc/25/47/73/583254773.db2.gz UWKUFAFIAWKYLT-SNVBAGLBSA-N 1 0 194.278 0.610 20 30 ACEDRO C#CC(=O)N1CC[NH2+][C@@H](C(C)C)C1 856486118 583257461 /nfs/dbraw/zinc/25/74/61/583257461.db2.gz VVOKFAZNRQXTGK-SECBINFHSA-N 1 0 180.251 0.076 20 30 ACEDRO C#CC(=O)N1CC[NH2+][C@H](C(C)C)C1 856486120 583257909 /nfs/dbraw/zinc/25/79/09/583257909.db2.gz VVOKFAZNRQXTGK-VIFPVBQESA-N 1 0 180.251 0.076 20 30 ACEDRO C#CCNC(=O)[C@H](C)[N@@H+](C)CCCC 856762835 583259498 /nfs/dbraw/zinc/25/94/98/583259498.db2.gz XTSVXPFBPAZGDL-JTQLQIEISA-N 1 0 196.294 0.856 20 30 ACEDRO C#CCNC(=O)[C@@H](C)[N@@H+](C)CCCC 856762836 583259556 /nfs/dbraw/zinc/25/95/56/583259556.db2.gz XTSVXPFBPAZGDL-SNVBAGLBSA-N 1 0 196.294 0.856 20 30 ACEDRO CCCCCCC[NH2+]C(CO)CO 114426302 583259763 /nfs/dbraw/zinc/25/97/63/583259763.db2.gz XDBRZFFZVJGIRO-UHFFFAOYSA-N 1 0 189.299 0.900 20 30 ACEDRO C=C(C)CNC(=O)NCC[C@H](C)[NH3+] 857108873 583259970 /nfs/dbraw/zinc/25/99/70/583259970.db2.gz IDJDIUQHRBRQEG-QMMMGPOBSA-N 1 0 185.271 0.599 20 30 ACEDRO C#C[C@@H](C)NC(=O)NCC[C@H](C)[NH3+] 857110794 583260071 /nfs/dbraw/zinc/26/00/71/583260071.db2.gz XUVWXLDNLTUUGU-JGVFFNPUSA-N 1 0 183.255 0.045 20 30 ACEDRO C=CC[C@H](C)NC(=O)NCC[C@H](C)[NH3+] 857113148 583260106 /nfs/dbraw/zinc/26/01/06/583260106.db2.gz OCOIMWWLFLEWKN-IUCAKERBSA-N 1 0 199.298 0.988 20 30 ACEDRO C#C[C@H](C)NC(=O)NCC[C@H](C)[NH3+] 857110795 583260128 /nfs/dbraw/zinc/26/01/28/583260128.db2.gz XUVWXLDNLTUUGU-YUMQZZPRSA-N 1 0 183.255 0.045 20 30 ACEDRO CC#CCN(C)C(=O)NCC[C@H](C)[NH3+] 857109470 583260203 /nfs/dbraw/zinc/26/02/03/583260203.db2.gz LHQRNWBQSZIXGB-VIFPVBQESA-N 1 0 197.282 0.388 20 30 ACEDRO C[C@H]([NH3+])CCNC(=O)NCCCC#N 857102017 583260288 /nfs/dbraw/zinc/26/02/88/583260288.db2.gz FLEFHVZPIGRATI-QMMMGPOBSA-N 1 0 198.270 0.327 20 30 ACEDRO C#C[C@H](C)N(C)C(=O)NCC[C@H](C)[NH3+] 857108172 583260447 /nfs/dbraw/zinc/26/04/47/583260447.db2.gz NVDSYJISVJFBTL-IUCAKERBSA-N 1 0 197.282 0.387 20 30 ACEDRO C=CCCN(C)C(=O)NCC[C@H](C)[NH3+] 857108089 583260657 /nfs/dbraw/zinc/26/06/57/583260657.db2.gz BSILASHMKCBXHZ-VIFPVBQESA-N 1 0 199.298 0.941 20 30 ACEDRO C=CCN(C)C(=O)NCC[C@H](C)[NH3+] 857110891 583260694 /nfs/dbraw/zinc/26/06/94/583260694.db2.gz VXIJFYAXRRUEJX-QMMMGPOBSA-N 1 0 185.271 0.551 20 30 ACEDRO C=CC[C@@H](C)NC(=O)NCC[C@H](C)[NH3+] 857113147 583260795 /nfs/dbraw/zinc/26/07/95/583260795.db2.gz OCOIMWWLFLEWKN-DTWKUNHWSA-N 1 0 199.298 0.988 20 30 ACEDRO C#CCCNC(=O)NCC[C@H](C)[NH3+] 857112981 583260967 /nfs/dbraw/zinc/26/09/67/583260967.db2.gz LTCADIMSENAOJN-QMMMGPOBSA-N 1 0 183.255 0.046 20 30 ACEDRO C#C[C@@H](C)N(C)C(=O)NCC[C@H](C)[NH3+] 857108171 583261021 /nfs/dbraw/zinc/26/10/21/583261021.db2.gz NVDSYJISVJFBTL-DTWKUNHWSA-N 1 0 197.282 0.387 20 30 ACEDRO C#CCN(CC)C(=O)NCC[C@H](C)[NH3+] 857115822 583261024 /nfs/dbraw/zinc/26/10/24/583261024.db2.gz UGRCVPYOGCGZLK-VIFPVBQESA-N 1 0 197.282 0.388 20 30 ACEDRO C#CC1CC[NH+](CN2CCC2=O)CC1 857237425 583262941 /nfs/dbraw/zinc/26/29/41/583262941.db2.gz VEVNHIMTYLBQIY-UHFFFAOYSA-N 1 0 192.262 0.521 20 30 ACEDRO CC(C)(C#N)C[C@@H](O)C[NH2+]CCC#N 857237115 583263106 /nfs/dbraw/zinc/26/31/06/583263106.db2.gz NDWOSZOEZOJABJ-SECBINFHSA-N 1 0 195.266 0.790 20 30 ACEDRO CC(C)(C#N)C[C@H](O)C[NH2+]CCC#N 857237116 583263287 /nfs/dbraw/zinc/26/32/87/583263287.db2.gz NDWOSZOEZOJABJ-VIFPVBQESA-N 1 0 195.266 0.790 20 30 ACEDRO C=CCC[N@@H+](C)CN1CCC1=O 857235377 583263474 /nfs/dbraw/zinc/26/34/74/583263474.db2.gz RETISPSHFQRMLU-UHFFFAOYSA-N 1 0 168.240 0.684 20 30 ACEDRO C#CCNC(=O)NC[C@H]1CCC[N@H+]1C 858088994 583266360 /nfs/dbraw/zinc/26/63/60/583266360.db2.gz AVAKZNCYVZEDCD-SECBINFHSA-N 1 0 195.266 0.013 20 30 ACEDRO C=C[C@H](CO)Nc1cc[nH+]c(CO)c1 858634260 583272001 /nfs/dbraw/zinc/27/20/01/583272001.db2.gz ASTAOKZXOXKXBG-MRVPVSSYSA-N 1 0 194.234 0.533 20 30 ACEDRO C#CCCOC(=O)NCCC[NH+](C)C 858874939 583273006 /nfs/dbraw/zinc/27/30/06/583273006.db2.gz FPJKVWYHBVUCMY-UHFFFAOYSA-N 1 0 198.266 0.688 20 30 ACEDRO C#CCCOC(=O)NCC[NH+](C)C 858874876 583273465 /nfs/dbraw/zinc/27/34/65/583273465.db2.gz CCOKTMAXGNJAHV-UHFFFAOYSA-N 1 0 184.239 0.298 20 30 ACEDRO C#CCCOC(=O)N1CC([NH+](C)C)C1 859095700 583275623 /nfs/dbraw/zinc/27/56/23/583275623.db2.gz WGUZNXIFNPVGRA-UHFFFAOYSA-N 1 0 196.250 0.392 20 30 ACEDRO C#CCCOC(=O)NCC[NH+]1CCC1 859076604 583275769 /nfs/dbraw/zinc/27/57/69/583275769.db2.gz IZBBARZBXNTXIA-UHFFFAOYSA-N 1 0 196.250 0.442 20 30 ACEDRO C#CCCOC(=O)N[C@@H](C)C[NH+](C)C 859161379 583277029 /nfs/dbraw/zinc/27/70/29/583277029.db2.gz VVIZJDUXCNIILS-VIFPVBQESA-N 1 0 198.266 0.686 20 30 ACEDRO C#CCOCC[N@@H+](C)C[C@H]1C[C@@H](O)C1 859970303 583282659 /nfs/dbraw/zinc/28/26/59/583282659.db2.gz JHBKAYFTZLNGGL-PHIMTYICSA-N 1 0 197.278 0.339 20 30 ACEDRO C#CC[N@H+]1CCCC[C@@H]1CNC(C)=O 860172971 583283913 /nfs/dbraw/zinc/28/39/13/583283913.db2.gz SEGOYAFGFNGLCH-LLVKDONJSA-N 1 0 194.278 0.610 20 30 ACEDRO C#CC[N@H+]1CCCC[C@H]1CNC(C)=O 860172972 583284128 /nfs/dbraw/zinc/28/41/28/583284128.db2.gz SEGOYAFGFNGLCH-NSHDSACASA-N 1 0 194.278 0.610 20 30 ACEDRO C[C@@H]([NH3+])CN(C)C(=O)NCCCC#N 861617397 583293244 /nfs/dbraw/zinc/29/32/44/583293244.db2.gz JNXQZZAWYSNLDV-MRVPVSSYSA-N 1 0 198.270 0.279 20 30 ACEDRO CC#CCCNC(=O)N(C)C[C@@H](C)[NH3+] 861617446 583293384 /nfs/dbraw/zinc/29/33/84/583293384.db2.gz JGWVWYLBPHUVDO-SECBINFHSA-N 1 0 197.282 0.388 20 30 ACEDRO CC#CCCNC(=O)N(C)C[C@H](C)[NH3+] 861617447 583293405 /nfs/dbraw/zinc/29/34/05/583293405.db2.gz JGWVWYLBPHUVDO-VIFPVBQESA-N 1 0 197.282 0.388 20 30 ACEDRO C#CCCCNC(=O)N[C@@H]1CC[NH2+]C1 861623959 583293580 /nfs/dbraw/zinc/29/35/80/583293580.db2.gz MUFIAIIEOMNHSE-SECBINFHSA-N 1 0 195.266 0.061 20 30 ACEDRO C#CCCCNC(=O)N(C)C[C@@H](C)[NH3+] 861624709 583293896 /nfs/dbraw/zinc/29/38/96/583293896.db2.gz XXMLLVUMDKSNGO-SECBINFHSA-N 1 0 197.282 0.388 20 30 ACEDRO C=CCOCC(=O)OCC[NH+]1CCC1 861388720 583293899 /nfs/dbraw/zinc/29/38/99/583293899.db2.gz YVEJZOQXOXITBM-UHFFFAOYSA-N 1 0 199.250 0.438 20 30 ACEDRO C#CCCCNC(=O)N(CC)CC[NH3+] 861623714 583293942 /nfs/dbraw/zinc/29/39/42/583293942.db2.gz KDQWHTBHBDFPJH-UHFFFAOYSA-N 1 0 197.282 0.390 20 30 ACEDRO C[C@H]([NH3+])CN(C)C(=O)NCCCC#N 861617398 583293985 /nfs/dbraw/zinc/29/39/85/583293985.db2.gz JNXQZZAWYSNLDV-QMMMGPOBSA-N 1 0 198.270 0.279 20 30 ACEDRO C=C(C)CCNC(=O)N(C)C[C@H](C)[NH3+] 861635728 583294004 /nfs/dbraw/zinc/29/40/04/583294004.db2.gz SRAFXQRXWUVFAA-VIFPVBQESA-N 1 0 199.298 0.941 20 30 ACEDRO C#CCCCNC(=O)N(C)C[C@H](C)[NH3+] 861624710 583294083 /nfs/dbraw/zinc/29/40/83/583294083.db2.gz XXMLLVUMDKSNGO-VIFPVBQESA-N 1 0 197.282 0.388 20 30 ACEDRO C=C(CC)CNC(=O)N(C)C[C@H](C)[NH3+] 861636394 583294545 /nfs/dbraw/zinc/29/45/45/583294545.db2.gz LSQYYIGKAYYWGA-VIFPVBQESA-N 1 0 199.298 0.941 20 30 ACEDRO C=CCCNC(=O)N(C)C[C@H](C)[NH3+] 861649108 583294629 /nfs/dbraw/zinc/29/46/29/583294629.db2.gz BVLDHVKFCRIWFX-QMMMGPOBSA-N 1 0 185.271 0.551 20 30 ACEDRO C=C(C)CCNC(=O)N(C)C[C@@H](C)[NH3+] 861635727 583294644 /nfs/dbraw/zinc/29/46/44/583294644.db2.gz SRAFXQRXWUVFAA-SECBINFHSA-N 1 0 199.298 0.941 20 30 ACEDRO C=CCONC(=O)N(C)C[C@H](C)[NH3+] 861636662 583294653 /nfs/dbraw/zinc/29/46/53/583294653.db2.gz SYUSZUVFKQKFKT-ZETCQYMHSA-N 1 0 187.243 0.093 20 30 ACEDRO C#CCN(CC)C(=O)N[C@@H]1CC[NH2+]C1 861705748 583294670 /nfs/dbraw/zinc/29/46/70/583294670.db2.gz QRPJUHJJLAFXAZ-SECBINFHSA-N 1 0 195.266 0.013 20 30 ACEDRO C#C[C@@H](C)N(C)C(=O)N[C@@H]1CC[NH2+]C1 861708142 583294741 /nfs/dbraw/zinc/29/47/41/583294741.db2.gz SPIJVWBLIVQSSQ-RKDXNWHRSA-N 1 0 195.266 0.011 20 30 ACEDRO C=C(CC)CNC(=O)N(C)C[C@@H](C)[NH3+] 861636393 583294788 /nfs/dbraw/zinc/29/47/88/583294788.db2.gz LSQYYIGKAYYWGA-SECBINFHSA-N 1 0 199.298 0.941 20 30 ACEDRO C=CCCCNC(=O)N(C)C[C@H](C)[NH3+] 861631104 583294796 /nfs/dbraw/zinc/29/47/96/583294796.db2.gz UMCJGQLFHAFODI-VIFPVBQESA-N 1 0 199.298 0.941 20 30 ACEDRO C#C[C@H](C)N(C)C(=O)N[C@@H]1CC[NH2+]C1 861708141 583294867 /nfs/dbraw/zinc/29/48/67/583294867.db2.gz SPIJVWBLIVQSSQ-DTWKUNHWSA-N 1 0 195.266 0.011 20 30 ACEDRO C=CCONC(=O)N(CC)CC[NH3+] 861636845 583294916 /nfs/dbraw/zinc/29/49/16/583294916.db2.gz YKCIEPZOFQKFDL-UHFFFAOYSA-N 1 0 187.243 0.094 20 30 ACEDRO C=CCONC(=O)N(C)C[C@@H](C)[NH3+] 861636661 583294989 /nfs/dbraw/zinc/29/49/89/583294989.db2.gz SYUSZUVFKQKFKT-SSDOTTSWSA-N 1 0 187.243 0.093 20 30 ACEDRO C=CCCNC(=O)N(C)C[C@@H](C)[NH3+] 861649107 583295004 /nfs/dbraw/zinc/29/50/04/583295004.db2.gz BVLDHVKFCRIWFX-MRVPVSSYSA-N 1 0 185.271 0.551 20 30 ACEDRO C=CCCCNC(=O)N(C)C[C@@H](C)[NH3+] 861631103 583295053 /nfs/dbraw/zinc/29/50/53/583295053.db2.gz UMCJGQLFHAFODI-SECBINFHSA-N 1 0 199.298 0.941 20 30 ACEDRO C=C(C[NH+](C)C)C(=O)N1C[C@H]2C[C@H]2C1 862557160 583300620 /nfs/dbraw/zinc/30/06/20/583300620.db2.gz UYHTUHOYQXIZBU-AOOOYVTPSA-N 1 0 194.278 0.583 20 30 ACEDRO NC(=[NH2+])NN=Cc1cnc(C2CC2)o1 863079502 583303074 /nfs/dbraw/zinc/30/30/74/583303074.db2.gz PFXJIRPWZDRFMV-UHFFFAOYSA-N 1 0 193.210 0.369 20 30 ACEDRO C#CC[C@H](CCOC)[NH2+]C[C@H](C)O 863589180 583311698 /nfs/dbraw/zinc/31/16/98/583311698.db2.gz JVNBYZONNMHPRZ-VHSXEESVSA-N 1 0 185.267 0.385 20 30 ACEDRO C[C@@H](C[NH3+])NCc1ccc(C#N)o1 863642126 583311727 /nfs/dbraw/zinc/31/17/27/583311727.db2.gz RJTFMBWRZYSFGV-ZETCQYMHSA-N 1 0 179.223 0.588 20 30 ACEDRO C#CC[C@@H](CCOC)[NH2+]CCC#N 863588494 583311743 /nfs/dbraw/zinc/31/17/43/583311743.db2.gz AZYWSKLQDKEDEZ-JTQLQIEISA-N 1 0 180.251 0.918 20 30 ACEDRO C#CC[C@H](CCOC)[NH2+]C[C@H](O)CC 863589520 583311776 /nfs/dbraw/zinc/31/17/76/583311776.db2.gz QRHVQVZUHYHARJ-GHMZBOCLSA-N 1 0 199.294 0.775 20 30 ACEDRO C#CC[C@H](CCOC)[NH2+]C[C@@H](O)CC 863589521 583311817 /nfs/dbraw/zinc/31/18/17/583311817.db2.gz QRHVQVZUHYHARJ-MNOVXSKESA-N 1 0 199.294 0.775 20 30 ACEDRO C#CC[C@H](CCOC)[NH2+]CCC#N 863588496 583311852 /nfs/dbraw/zinc/31/18/52/583311852.db2.gz AZYWSKLQDKEDEZ-SNVBAGLBSA-N 1 0 180.251 0.918 20 30 ACEDRO C#CC[C@H](CCOC)[NH2+]C[C@@H](C)O 863589178 583311943 /nfs/dbraw/zinc/31/19/43/583311943.db2.gz JVNBYZONNMHPRZ-NXEZZACHSA-N 1 0 185.267 0.385 20 30 ACEDRO C[NH2+]CCN(C)Cc1ccc(C#N)o1 863641394 583311971 /nfs/dbraw/zinc/31/19/71/583311971.db2.gz AKQOLBXHXCIVQU-UHFFFAOYSA-N 1 0 193.250 0.802 20 30 ACEDRO C[C@H]([NH3+])CN(C)Cc1ccc(C#N)o1 863651452 583312006 /nfs/dbraw/zinc/31/20/06/583312006.db2.gz JEDCUVRGHLWPJE-QMMMGPOBSA-N 1 0 193.250 0.930 20 30 ACEDRO C#CC[C@@H](CCOC)[NH2+]C[C@@H](O)CC 863589522 583312144 /nfs/dbraw/zinc/31/21/44/583312144.db2.gz QRHVQVZUHYHARJ-QWRGUYRKSA-N 1 0 199.294 0.775 20 30 ACEDRO C[C@@H]([NH3+])CN(C)Cc1ccc(C#N)o1 863651451 583312180 /nfs/dbraw/zinc/31/21/80/583312180.db2.gz JEDCUVRGHLWPJE-MRVPVSSYSA-N 1 0 193.250 0.930 20 30 ACEDRO C#CC[C@@H](CCOC)[NH2+]C[C@H](C)O 863589179 583312232 /nfs/dbraw/zinc/31/22/32/583312232.db2.gz JVNBYZONNMHPRZ-UWVGGRQHSA-N 1 0 185.267 0.385 20 30 ACEDRO C#CC[C@@H](CCOC)[NH2+]C[C@@H](C)O 863589181 583312395 /nfs/dbraw/zinc/31/23/95/583312395.db2.gz JVNBYZONNMHPRZ-ZJUUUORDSA-N 1 0 185.267 0.385 20 30 ACEDRO C#CC[C@@H](CCOC)[NH2+]C[C@H](O)CC 863589523 583312509 /nfs/dbraw/zinc/31/25/09/583312509.db2.gz QRHVQVZUHYHARJ-WDEREUQCSA-N 1 0 199.294 0.775 20 30 ACEDRO C#C[C@H](C)NC(=O)C[N@H+](C)C1CCC1 863905068 583312919 /nfs/dbraw/zinc/31/29/19/583312919.db2.gz GEUNMSNLYKSSBR-VIFPVBQESA-N 1 0 194.278 0.609 20 30 ACEDRO C#CCN(C)C(=O)C[N@H+](C)C1CCC1 863909228 583313267 /nfs/dbraw/zinc/31/32/67/583313267.db2.gz RQUCUBFLHYZKLI-UHFFFAOYSA-N 1 0 194.278 0.562 20 30 ACEDRO C#CCCNC(=O)C[N@@H+](C)C1CCC1 863872393 583313373 /nfs/dbraw/zinc/31/33/73/583313373.db2.gz GGPGGQBLLJPZIW-UHFFFAOYSA-N 1 0 194.278 0.610 20 30 ACEDRO C#C[C@@H](C)NC(=O)C[N@H+](C)C1CCC1 863905067 583313449 /nfs/dbraw/zinc/31/34/49/583313449.db2.gz GEUNMSNLYKSSBR-SECBINFHSA-N 1 0 194.278 0.609 20 30 ACEDRO Cc1ccc(C=NNC(N)=[NH2+])c(O)c1 864178818 583315597 /nfs/dbraw/zinc/31/55/97/583315597.db2.gz FASVGLVGMRDHPL-UHFFFAOYSA-N 1 0 192.222 0.518 20 30 ACEDRO C#CCNC(=[NH2+])NC(CC)CC 864450433 583317356 /nfs/dbraw/zinc/31/73/56/583317356.db2.gz NEUVSBTWODKRSR-UHFFFAOYSA-N 1 0 167.256 0.922 20 30 ACEDRO C=C(Cl)CN1C[C@@H]2C[C@H]1C[NH2+]2 866676758 583332512 /nfs/dbraw/zinc/33/25/12/583332512.db2.gz KOPZBIZCTPIFJP-YUMQZZPRSA-N 1 0 172.659 0.785 20 30 ACEDRO C=C(C[NH+](C)C)C(=O)Nc1cn[nH]c1 870171028 583345708 /nfs/dbraw/zinc/34/57/08/583345708.db2.gz RAXGCNRUASTKOV-UHFFFAOYSA-N 1 0 194.238 0.466 20 30 ACEDRO C=C(C[NH+](C)C)C(=O)NC1(C)COC1 870666136 583348057 /nfs/dbraw/zinc/34/80/57/583348057.db2.gz PSLLVXSRDVCXTC-UHFFFAOYSA-N 1 0 198.266 0.009 20 30 ACEDRO C=CCNC(=O)[C@H]1CC[C@@H]([NH3+])CC1 870854586 583348944 /nfs/dbraw/zinc/34/89/44/583348944.db2.gz MXSXROOXDMJNJV-DTORHVGOSA-N 1 0 182.267 0.806 20 30 ACEDRO C=CCOCC(=O)NC[C@H]1C[C@@H]([NH3+])C1 870967222 583349931 /nfs/dbraw/zinc/34/99/31/583349931.db2.gz MQCMFBSQMUVMTC-DTORHVGOSA-N 1 0 198.266 0.043 20 30 ACEDRO C[C@@H]([NH3+])CNC(=O)c1coc(C#N)c1 870942496 583349990 /nfs/dbraw/zinc/34/99/90/583349990.db2.gz OJGNHXWIPIELDL-ZCFIWIBFSA-N 1 0 193.206 0.228 20 30 ACEDRO C=CCOCC(=O)NC[C@H]1C[C@H]([NH3+])C1 870970854 583350213 /nfs/dbraw/zinc/35/02/13/583350213.db2.gz MQCMFBSQMUVMTC-KYZUINATSA-N 1 0 198.266 0.043 20 30 ACEDRO C[C@H]([NH3+])CNC(=O)c1coc(C#N)c1 870942495 583350283 /nfs/dbraw/zinc/35/02/83/583350283.db2.gz OJGNHXWIPIELDL-LURJTMIESA-N 1 0 193.206 0.228 20 30 ACEDRO COCCN(C)C(=[NH2+])NC[C@H](C)C#N 871603863 583351732 /nfs/dbraw/zinc/35/17/32/583351732.db2.gz KPCZWDADEIIXJH-MRVPVSSYSA-N 1 0 198.270 0.249 20 30 ACEDRO COCCN(C)C(=[NH2+])NC[C@@H](C)C#N 871603864 583351916 /nfs/dbraw/zinc/35/19/16/583351916.db2.gz KPCZWDADEIIXJH-QMMMGPOBSA-N 1 0 198.270 0.249 20 30 ACEDRO C#CCCNC(=[NH2+])N(C)CCOC 871604519 583352000 /nfs/dbraw/zinc/35/20/00/583352000.db2.gz FTCLKSIJKXDALW-UHFFFAOYSA-N 1 0 183.255 0.112 20 30 ACEDRO C#CCCCNC(=[NH2+])N(C)CCOC 871604390 583352353 /nfs/dbraw/zinc/35/23/53/583352353.db2.gz CTSKDKRKCHVSGQ-UHFFFAOYSA-N 1 0 197.282 0.502 20 30 ACEDRO C#C[C@@H](CC)NC(=[NH2+])N(C)CCOC 871605192 583353034 /nfs/dbraw/zinc/35/30/34/583353034.db2.gz JXYVERWBOKSAGT-VIFPVBQESA-N 1 0 197.282 0.501 20 30 ACEDRO COCCN(C)C(=[NH2+])NCCC#N 871605215 583353085 /nfs/dbraw/zinc/35/30/85/583353085.db2.gz KDZXCQWVOPGLBT-UHFFFAOYSA-N 1 0 184.243 0.003 20 30 ACEDRO C#C[C@H](C)NC(=[NH2+])N(C)CCOC 871606844 583353198 /nfs/dbraw/zinc/35/31/98/583353198.db2.gz XIUPYVSMZHJLAV-QMMMGPOBSA-N 1 0 183.255 0.111 20 30 ACEDRO C#C[C@@H](C)NC(=[NH2+])N(C)CCOC 871606843 583353237 /nfs/dbraw/zinc/35/32/37/583353237.db2.gz XIUPYVSMZHJLAV-MRVPVSSYSA-N 1 0 183.255 0.111 20 30 ACEDRO CC#CCNC(=[NH2+])N(C)CCOC 871606571 583353293 /nfs/dbraw/zinc/35/32/93/583353293.db2.gz STLAHTQZOMZUEU-UHFFFAOYSA-N 1 0 183.255 0.112 20 30 ACEDRO C#C[C@H](CC)NC(=[NH2+])N(C)CCOC 871605191 583353330 /nfs/dbraw/zinc/35/33/30/583353330.db2.gz JXYVERWBOKSAGT-SECBINFHSA-N 1 0 197.282 0.501 20 30 ACEDRO C=C(C)CNC(=[NH2+])N(C)CCOC 871606823 583353369 /nfs/dbraw/zinc/35/33/69/583353369.db2.gz WUGNIRYMFWWERF-UHFFFAOYSA-N 1 0 185.271 0.665 20 30 ACEDRO COCCN(C)C(=[NH2+])NCCCC#N 871604924 583353381 /nfs/dbraw/zinc/35/33/81/583353381.db2.gz JFJWLUJOKGWVDN-UHFFFAOYSA-N 1 0 198.270 0.393 20 30 ACEDRO C#CC[N@@H+](CC)C[C@H](O)COC(C)C 871974903 583358828 /nfs/dbraw/zinc/35/88/28/583358828.db2.gz RYLGEQBAWZRFRB-NSHDSACASA-N 1 0 199.294 0.727 20 30 ACEDRO C#CC[N@@H+](CC)C[C@@H](O)COC(C)C 871974902 583359464 /nfs/dbraw/zinc/35/94/64/583359464.db2.gz RYLGEQBAWZRFRB-LLVKDONJSA-N 1 0 199.294 0.727 20 30 ACEDRO NC(=[NH2+])N=NC1CCOC2(CCC2)C1 872341201 583361475 /nfs/dbraw/zinc/36/14/75/583361475.db2.gz HQCHWNDUOOVEER-UHFFFAOYSA-N 1 0 196.254 0.559 20 30 ACEDRO CCn1ccnc1C(C)=NNC(N)=[NH2+] 872341069 583362006 /nfs/dbraw/zinc/36/20/06/583362006.db2.gz BBRVSWKLPSJWLO-UHFFFAOYSA-N 1 0 194.242 0.110 20 30 ACEDRO C#CCOCC[N@H+]1C[C@H]2COC[C@H]2C1 872320501 583362207 /nfs/dbraw/zinc/36/22/07/583362207.db2.gz ZRBNCGRQXVONSZ-PHIMTYICSA-N 1 0 195.262 0.214 20 30 ACEDRO COCC1CCC(N=NC(N)=[NH2+])CC1 872341168 583362229 /nfs/dbraw/zinc/36/22/29/583362229.db2.gz GCRSMOCXZSGNIR-UHFFFAOYSA-N 1 0 198.270 0.662 20 30 ACEDRO CC(CCCCC#N)N=NC(N)=[NH2+] 872341157 583362598 /nfs/dbraw/zinc/36/25/98/583362598.db2.gz FMWNYAFJKAODNQ-UHFFFAOYSA-N 1 0 181.243 0.929 20 30 ACEDRO CON=CC1CC[NH+](C)CC1 872341346 583363425 /nfs/dbraw/zinc/36/34/25/583363425.db2.gz OKMHRODQRWZZQX-UHFFFAOYSA-N 1 0 156.229 0.960 20 30 ACEDRO CC1(C#N)CCC(N=NC(N)=[NH2+])CC1 872341229 583363683 /nfs/dbraw/zinc/36/36/83/583363683.db2.gz IRIFHACMWITTRB-UHFFFAOYSA-N 1 0 193.254 0.929 20 30 ACEDRO C[C@H]1CNC(NN=C2CCC[C@H]2F)=[NH+]1 872364790 583364216 /nfs/dbraw/zinc/36/42/16/583364216.db2.gz UHLSFRYFVCWLGG-NKWVEPMBSA-N 1 0 198.245 0.802 20 30 ACEDRO C[C@@H]1CNC(NN=C2CCC[C@H]2F)=[NH+]1 872364791 583364245 /nfs/dbraw/zinc/36/42/45/583364245.db2.gz UHLSFRYFVCWLGG-RNFRBKRXSA-N 1 0 198.245 0.802 20 30 ACEDRO C[C@H]1CNC(NN=C2CCC[C@@H]2F)=[NH+]1 872364789 583364296 /nfs/dbraw/zinc/36/42/96/583364296.db2.gz UHLSFRYFVCWLGG-BQBZGAKWSA-N 1 0 198.245 0.802 20 30 ACEDRO 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180.251 0.253 20 30 ACEDRO C[NH2+]CCNC(=O)C#CC(C)(C)C 876521430 583387672 /nfs/dbraw/zinc/38/76/72/583387672.db2.gz WLLRBSIFGIHHOM-UHFFFAOYSA-N 1 0 182.267 0.372 20 30 ACEDRO C[C@@H]([NH3+])C[C@@H](C)NC(=O)C#CC1CC1 876934722 583390158 /nfs/dbraw/zinc/39/01/58/583390158.db2.gz LVRIZRZZYUKSTB-RKDXNWHRSA-N 1 0 194.278 0.642 20 30 ACEDRO C[C@@H]1C[C@H]([NH3+])CN1C(=O)C#CC1CC1 877171140 583392287 /nfs/dbraw/zinc/39/22/87/583392287.db2.gz ACKCZZVTKSFOOM-SCZZXKLOSA-N 1 0 192.262 0.348 20 30 ACEDRO [NH3+][C@@H](CNC(=O)C#CC1CC1)C1CC1 876792801 583388280 /nfs/dbraw/zinc/38/82/80/583388280.db2.gz ZNOLHTOPYVHDJZ-JTQLQIEISA-N 1 0 192.262 0.253 20 30 ACEDRO CC[NH2+][C@H](C)CNC(=O)C#CC1CC1 876835831 583388333 /nfs/dbraw/zinc/38/83/33/583388333.db2.gz DLJYVJWBCROBMR-SECBINFHSA-N 1 0 194.278 0.514 20 30 ACEDRO C[C@@H](CCC[NH3+])NC(=O)C#CC1CC1 876858626 583388429 /nfs/dbraw/zinc/38/84/29/583388429.db2.gz UVBKOMZKSOYHLQ-VIFPVBQESA-N 1 0 194.278 0.643 20 30 ACEDRO C[NH2+]CCN(C)C(=O)C#CC(C)(C)C 876791274 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RSEFJTTWMLEVLV-UHFFFAOYSA-N 1 0 194.242 0.017 20 30 ACEDRO C[C@@H](CO)NN=C1CCC[N@H+](C)CC1 758119305 698087045 /nfs/dbraw/zinc/08/70/45/698087045.db2.gz WQCWFQRQNFGNBR-VIFPVBQESA-N 1 0 199.298 0.429 20 30 ACEDRO C[C@H](CO)NN=C1CCC[N@H+](C)CC1 758119303 698087158 /nfs/dbraw/zinc/08/71/58/698087158.db2.gz WQCWFQRQNFGNBR-SECBINFHSA-N 1 0 199.298 0.429 20 30 ACEDRO C#CCC[N@H+]1CCC[C@@H](CC(N)=O)C1 760844920 698088150 /nfs/dbraw/zinc/08/81/50/698088150.db2.gz WJXQNGOTCKPGOT-JTQLQIEISA-N 1 0 194.278 0.597 20 30 ACEDRO C#CCC[N@H+]1CCC[C@H](CC(N)=O)C1 760844922 698088644 /nfs/dbraw/zinc/08/86/44/698088644.db2.gz WJXQNGOTCKPGOT-SNVBAGLBSA-N 1 0 194.278 0.597 20 30 ACEDRO COCCON=C1CC[N@@H+]2CCC[C@H]12 765582151 698089738 /nfs/dbraw/zinc/08/97/38/698089738.db2.gz VMXVDTNADNHJKK-SNVBAGLBSA-N 1 0 198.266 0.874 20 30 ACEDRO C[C@H](CO)NN=C1CC[N@@H+]2CCC[C@H]12 765579623 698089875 /nfs/dbraw/zinc/08/98/75/698089875.db2.gz CJJVTIPTBXSTHS-PSASIEDQSA-N 1 0 197.282 0.181 20 30 ACEDRO C[C@H](CO)NN=C1CC[N@@H+]2CCC[C@@H]12 765579639 698089889 /nfs/dbraw/zinc/08/98/89/698089889.db2.gz CJJVTIPTBXSTHS-SCZZXKLOSA-N 1 0 197.282 0.181 20 30 ACEDRO C[C@@H](CO)NN=C1CC[N@@H+]2CCC[C@@H]12 765579644 698089943 /nfs/dbraw/zinc/08/99/43/698089943.db2.gz CJJVTIPTBXSTHS-WPRPVWTQSA-N 1 0 197.282 0.181 20 30 ACEDRO C[C@@H](CO)NN=C1CC[N@@H+]2CCC[C@H]12 765579641 698090003 /nfs/dbraw/zinc/09/00/03/698090003.db2.gz CJJVTIPTBXSTHS-WCBMZHEXSA-N 1 0 197.282 0.181 20 30 ACEDRO COCCON=C1CC[N@@H+]2CCC[C@@H]12 765582145 698090118 /nfs/dbraw/zinc/09/01/18/698090118.db2.gz VMXVDTNADNHJKK-JTQLQIEISA-N 1 0 198.266 0.874 20 30 ACEDRO C#C[C@@H](C)[N@@H+](C)C[C@H](O)COC(C)C 769978127 698092062 /nfs/dbraw/zinc/09/20/62/698092062.db2.gz SQIZREXRGPJLGN-MNOVXSKESA-N 1 0 199.294 0.726 20 30 ACEDRO C#C[C@@H](C)[N@@H+](C)C[C@@H](O)CCOCC 769977307 698092002 /nfs/dbraw/zinc/09/20/02/698092002.db2.gz FTJDTIKBLOJCIZ-MNOVXSKESA-N 1 0 199.294 0.727 20 30 ACEDRO C#C[C@H](C)[N@@H+](C)C[C@H](O)COC(C)C 769978128 698092045 /nfs/dbraw/zinc/09/20/45/698092045.db2.gz SQIZREXRGPJLGN-QWRGUYRKSA-N 1 0 199.294 0.726 20 30 ACEDRO C#C[C@H](C)[N@@H+](C)C[C@H](O)CCOCC 769977311 698092093 /nfs/dbraw/zinc/09/20/93/698092093.db2.gz FTJDTIKBLOJCIZ-WDEREUQCSA-N 1 0 199.294 0.727 20 30 ACEDRO C#C[C@H](C)[N@@H+](C)C[C@@H](O)COC(C)C 769978130 698092264 /nfs/dbraw/zinc/09/22/64/698092264.db2.gz SQIZREXRGPJLGN-WDEREUQCSA-N 1 0 199.294 0.726 20 30 ACEDRO C#C[C@@H](C)[N@@H+](C)C[C@@H](O)COC(C)C 769978125 698092403 /nfs/dbraw/zinc/09/24/03/698092403.db2.gz SQIZREXRGPJLGN-GHMZBOCLSA-N 1 0 199.294 0.726 20 30 ACEDRO C#C[C@@H](C)[N@@H+](C)C[C@H](O)CCOCC 769977306 698092422 /nfs/dbraw/zinc/09/24/22/698092422.db2.gz FTJDTIKBLOJCIZ-GHMZBOCLSA-N 1 0 199.294 0.727 20 30 ACEDRO C#C[C@H](C)[N@@H+](C)C[C@@H](O)CCOCC 769977309 698092536 /nfs/dbraw/zinc/09/25/36/698092536.db2.gz FTJDTIKBLOJCIZ-QWRGUYRKSA-N 1 0 199.294 0.727 20 30 ACEDRO C[C@@H](C(=O)NC1=NO[C@H](C)C1)[NH+](C)C 777435860 698094066 /nfs/dbraw/zinc/09/40/66/698094066.db2.gz MOZXHJIULQFBNS-RQJHMYQMSA-N 1 0 199.254 0.175 20 30 ACEDRO C[C@H]1CC(NC(=O)[C@H](C)[NH+](C)C)=NO1 777435859 698094106 /nfs/dbraw/zinc/09/41/06/698094106.db2.gz MOZXHJIULQFBNS-BQBZGAKWSA-N 1 0 199.254 0.175 20 30 ACEDRO C#CCC[N@@H+](C)CCNC(=O)N(C)C 777715523 698094376 /nfs/dbraw/zinc/09/43/76/698094376.db2.gz DTNTYXKDCRIAHG-UHFFFAOYSA-N 1 0 197.282 0.213 20 30 ACEDRO C=CC[NH+]1CCC2(CC1)COC(=O)N2 784455080 698096315 /nfs/dbraw/zinc/09/63/15/698096315.db2.gz UQSCUMAUSNVASE-UHFFFAOYSA-N 1 0 196.250 0.747 20 30 ACEDRO C=C(C)C[N@@H+](C)[C@H]1CCC(=O)NC1=O 799160911 698098836 /nfs/dbraw/zinc/09/88/36/698098836.db2.gz LQYUOWYIIDYPFX-QMMMGPOBSA-N 1 0 196.250 0.300 20 30 ACEDRO C#CC[N@@H+](CC#CC)C[C@@H](C)O 799124437 698098973 /nfs/dbraw/zinc/09/89/73/698098973.db2.gz RCBQCBHQGCMPDT-SNVBAGLBSA-N 1 0 165.236 0.326 20 30 ACEDRO C#CC[N@@H+](CC#CC)C[C@H](C)O 799124433 698099157 /nfs/dbraw/zinc/09/91/57/698099157.db2.gz RCBQCBHQGCMPDT-JTQLQIEISA-N 1 0 165.236 0.326 20 30 ACEDRO C=C(C)C[N@@H+](C)[C@@H]1CCC(=O)NC1=O 799160820 698099182 /nfs/dbraw/zinc/09/91/82/698099182.db2.gz LQYUOWYIIDYPFX-MRVPVSSYSA-N 1 0 196.250 0.300 20 30 ACEDRO C#CC[N@H+]1CC[C@@H]2NC(=O)OC[C@H]2C1 799181027 698099454 /nfs/dbraw/zinc/09/94/54/698099454.db2.gz UNZYEKDDTYGTTQ-BDAKNGLRSA-N 1 0 194.234 0.050 20 30 ACEDRO C=CC[N@@H+]1CC[C@@H]2NC(=O)OC[C@H]2C1 799180138 698099578 /nfs/dbraw/zinc/09/95/78/698099578.db2.gz PLANBLHTBPALOB-BDAKNGLRSA-N 1 0 196.250 0.603 20 30 ACEDRO C=CCC[N@@H+](C)[C@H]1CCC(=O)NC1=O 799167539 698099591 /nfs/dbraw/zinc/09/95/91/698099591.db2.gz XWQNEHQBBSFUNV-QMMMGPOBSA-N 1 0 196.250 0.300 20 30 ACEDRO C=CCC[N@@H+](C)[C@@H]1CCC(=O)NC1=O 799167538 698099694 /nfs/dbraw/zinc/09/96/94/698099694.db2.gz XWQNEHQBBSFUNV-MRVPVSSYSA-N 1 0 196.250 0.300 20 30 ACEDRO CC#CC(=O)N[C@H](C)C[NH+](CC)CC 801156359 698099891 /nfs/dbraw/zinc/09/98/91/698099891.db2.gz OPVGDBPSIIKVJO-SNVBAGLBSA-N 1 0 196.294 0.856 20 30 ACEDRO CC#CC(=O)NCC[N@@H+](C)CCCC 801154287 698100009 /nfs/dbraw/zinc/10/00/09/698100009.db2.gz BYZCFFHOKRCYEI-UHFFFAOYSA-N 1 0 196.294 0.858 20 30 ACEDRO CC#CC(=O)NCC[N@@H+](CC)C(C)C 801156181 698100024 /nfs/dbraw/zinc/10/00/24/698100024.db2.gz LNQHAJVTINSOHB-UHFFFAOYSA-N 1 0 196.294 0.856 20 30 ACEDRO CC#CC(=O)N1CCC[N@@H+](CC)CC1 801154543 698100030 /nfs/dbraw/zinc/10/00/30/698100030.db2.gz PHIDDMRGIFGXNB-UHFFFAOYSA-N 1 0 194.278 0.564 20 30 ACEDRO CC#CC(=O)NC[C@H]1CCC[N@H+](C)C1 801153969 698100051 /nfs/dbraw/zinc/10/00/51/698100051.db2.gz HBASJSNBYJOCIP-SNVBAGLBSA-N 1 0 194.278 0.468 20 30 ACEDRO CC#CC(=O)N(CCC)CC[NH+](C)C 801151735 698100070 /nfs/dbraw/zinc/10/00/70/698100070.db2.gz YDVCCICXEZPHIP-UHFFFAOYSA-N 1 0 196.294 0.810 20 30 ACEDRO CC#CC(=O)N[C@@H](C[NH+](C)C)C(C)C 801155714 698100083 /nfs/dbraw/zinc/10/00/83/698100083.db2.gz AOOZONWKAMSZRP-JTQLQIEISA-N 1 0 196.294 0.712 20 30 ACEDRO CC#CC(=O)N[C@@H](C)C[NH+](CC)CC 801156358 698100088 /nfs/dbraw/zinc/10/00/88/698100088.db2.gz OPVGDBPSIIKVJO-JTQLQIEISA-N 1 0 196.294 0.856 20 30 ACEDRO CC#CC(=O)N[C@H](C[NH+](C)C)C(C)C 801155715 698100094 /nfs/dbraw/zinc/10/00/94/698100094.db2.gz AOOZONWKAMSZRP-SNVBAGLBSA-N 1 0 196.294 0.712 20 30 ACEDRO CC#CC(=O)NC[C@@H]1CCC[N@H+](C)C1 801153968 698100114 /nfs/dbraw/zinc/10/01/14/698100114.db2.gz HBASJSNBYJOCIP-JTQLQIEISA-N 1 0 194.278 0.468 20 30 ACEDRO CC#CC(=O)NCC[N@@H+](CC)CCC 801164464 698100557 /nfs/dbraw/zinc/10/05/57/698100557.db2.gz NZYQMJRIDZFUHN-UHFFFAOYSA-N 1 0 196.294 0.858 20 30 ACEDRO C#CCNC(=O)CC[NH2+]CCCC=C 819274242 698106554 /nfs/dbraw/zinc/10/65/54/698106554.db2.gz XITWRUBELXRPBO-UHFFFAOYSA-N 1 0 194.278 0.682 20 30 ACEDRO N#CCC[NH2+]C[C@H](O)CC(F)(F)F 819269811 698106635 /nfs/dbraw/zinc/10/66/35/698106635.db2.gz PCPSCPKIQQFKIF-ZCFIWIBFSA-N 1 0 196.172 0.803 20 30 ACEDRO CCOCC[C@@H](O)C[NH2+]CCC#N 819270462 698106672 /nfs/dbraw/zinc/10/66/72/698106672.db2.gz ZTGXBBIAMVYDFV-SECBINFHSA-N 1 0 186.255 0.277 20 30 ACEDRO CCOCC[C@H](O)C[NH2+]CCC#N 819270463 698106688 /nfs/dbraw/zinc/10/66/88/698106688.db2.gz ZTGXBBIAMVYDFV-VIFPVBQESA-N 1 0 186.255 0.277 20 30 ACEDRO N#CCC[NH2+]C[C@@H](O)CC(F)(F)F 819269807 698106768 /nfs/dbraw/zinc/10/67/68/698106768.db2.gz PCPSCPKIQQFKIF-LURJTMIESA-N 1 0 196.172 0.803 20 30 ACEDRO Cn1ncc(CCC[NH2+]CCC#N)n1 819331380 698107037 /nfs/dbraw/zinc/10/70/37/698107037.db2.gz SGWOLBLSZAUTJV-UHFFFAOYSA-N 1 0 193.254 0.251 20 30 ACEDRO C#CC[N@H+](CC)CC[C@H](C)O 827990585 698110917 /nfs/dbraw/zinc/11/09/17/698110917.db2.gz IIYQNNVPWQQQCR-VIFPVBQESA-N 1 0 155.241 0.712 20 30 ACEDRO C#CC1CC[NH+](C[C@@H](C)O)CC1 830345658 698113336 /nfs/dbraw/zinc/11/33/36/698113336.db2.gz LXPCQKAPIQFSMS-SECBINFHSA-N 1 0 167.252 0.712 20 30 ACEDRO C#CC[N@@H+](CC)C[C@@H]1COCCO1 827991759 698110951 /nfs/dbraw/zinc/11/09/51/698110951.db2.gz VPLDCBNGFKVPCB-SNVBAGLBSA-N 1 0 183.251 0.357 20 30 ACEDRO C#CC[N@H+](CC)CC[C@@H](C)O 827990584 698110969 /nfs/dbraw/zinc/11/09/69/698110969.db2.gz IIYQNNVPWQQQCR-SECBINFHSA-N 1 0 155.241 0.712 20 30 ACEDRO C#CC[N@@H+](CC)C[C@H]1COCCO1 827991758 698110977 /nfs/dbraw/zinc/11/09/77/698110977.db2.gz VPLDCBNGFKVPCB-JTQLQIEISA-N 1 0 183.251 0.357 20 30 ACEDRO C#CC1CC[NH+](CC(OC)OC)CC1 830345921 698113290 /nfs/dbraw/zinc/11/32/90/698113290.db2.gz ZBJAIECLJUQKBG-UHFFFAOYSA-N 1 0 197.278 0.951 20 30 ACEDRO C#CC1CC[NH+](CC[S@@](C)=O)CC1 830345488 698113298 /nfs/dbraw/zinc/11/32/98/698113298.db2.gz FOVHDOIBKNFOEZ-CYBMUJFWSA-N 1 0 199.319 0.710 20 30 ACEDRO C#CC1CC[NH+](C[C@H](C)CO)CC1 830345478 698113314 /nfs/dbraw/zinc/11/33/14/698113314.db2.gz FIUJYPTYXQTFJN-JTQLQIEISA-N 1 0 181.279 0.960 20 30 ACEDRO C#CC1CC[NH+](C[C@@H](C)CO)CC1 830345479 698113392 /nfs/dbraw/zinc/11/33/92/698113392.db2.gz FIUJYPTYXQTFJN-SNVBAGLBSA-N 1 0 181.279 0.960 20 30 ACEDRO C#CC1CC[NH+](CC#CCOC)CC1 830343523 698113517 /nfs/dbraw/zinc/11/35/17/698113517.db2.gz YLDMLVCGJHBLDZ-UHFFFAOYSA-N 1 0 191.274 0.981 20 30 ACEDRO C#CC1CC[NH+](CC[S@](C)=O)CC1 830345489 698113570 /nfs/dbraw/zinc/11/35/70/698113570.db2.gz FOVHDOIBKNFOEZ-ZDUSSCGKSA-N 1 0 199.319 0.710 20 30 ACEDRO C#CC1CC[NH+](CC2OCCO2)CC1 830345857 698113618 /nfs/dbraw/zinc/11/36/18/698113618.db2.gz WNLLOBCDBICHLJ-UHFFFAOYSA-N 1 0 195.262 0.705 20 30 ACEDRO C#CC1CC[NH+](C[C@H](C)O)CC1 830345659 698113679 /nfs/dbraw/zinc/11/36/79/698113679.db2.gz LXPCQKAPIQFSMS-VIFPVBQESA-N 1 0 167.252 0.712 20 30 ACEDRO C#C[C@H](C)N(C)C(=O)NCC(C)(C)[NH3+] 841951122 698119416 /nfs/dbraw/zinc/11/94/16/698119416.db2.gz QYWZPWCXZCYKHC-QMMMGPOBSA-N 1 0 197.282 0.387 20 30 ACEDRO C=CCONC(=O)N1CCC[C@@H]1C[NH3+] 841913936 698119474 /nfs/dbraw/zinc/11/94/74/698119474.db2.gz WYPLZLXPQRFXQC-MRVPVSSYSA-N 1 0 199.254 0.237 20 30 ACEDRO C=CCONC(=O)N1CC[NH2+][C@H](C)C1 841912805 698119512 /nfs/dbraw/zinc/11/95/12/698119512.db2.gz ACBQKVOTIVZVGQ-MRVPVSSYSA-N 1 0 199.254 0.107 20 30 ACEDRO C#C[C@H](C)NC(=O)NC[C@H]([NH3+])CC 842008172 698119623 /nfs/dbraw/zinc/11/96/23/698119623.db2.gz SAIBGJFNLFVXSW-JGVFFNPUSA-N 1 0 183.255 0.045 20 30 ACEDRO 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0.725 20 30 ACEDRO C[NH2+]C[C@H](O)C[C@]1(C#N)CCCOC1 536954963 325670534 /nfs/dbraw/zinc/67/05/34/325670534.db2.gz NGNCKEYVKBSKBG-ZJUUUORDSA-N 1 0 198.266 0.277 20 30 ACEDRO C[C@@H](O)CC[NH+]1CCC(C#N)CC1 133783783 133421577 /nfs/dbraw/zinc/42/15/77/133421577.db2.gz NNCNEFGACMNXAY-SECBINFHSA-N 1 0 182.267 0.993 20 30 ACEDRO C=CC[N@H+]1CC[C@@](C)(O)C1 226206886 133422752 /nfs/dbraw/zinc/42/27/52/133422752.db2.gz NEJSDFWIQHBWDL-MRVPVSSYSA-N 1 0 141.214 0.629 20 30 ACEDRO C[C@@H](C(N)=O)[NH+]1CCC(CC#N)CC1 260687560 133425554 /nfs/dbraw/zinc/42/55/54/133425554.db2.gz YWCJGFTZRSNVSG-QMMMGPOBSA-N 1 0 195.266 0.486 20 30 ACEDRO N#CCN1CC[C@H](C[NH+]2CCCC2)C1 260512593 133425577 /nfs/dbraw/zinc/42/55/77/133425577.db2.gz UEBOHNTWRCTBAI-LLVKDONJSA-N 1 0 193.294 0.928 20 30 ACEDRO N#CCN1CC[C@@H](C[NH+]2CCCC2)C1 260512596 133425630 /nfs/dbraw/zinc/42/56/30/133425630.db2.gz UEBOHNTWRCTBAI-NSHDSACASA-N 1 0 193.294 0.928 20 30 ACEDRO CC#CC[N@@H+]1CC[C@H](C)[C@H](O)C1 299891667 133426035 /nfs/dbraw/zinc/42/60/35/133426035.db2.gz YRSUSOSTKWHYBC-VHSXEESVSA-N 1 0 167.252 0.712 20 30 ACEDRO C=CC1CC[NH+](CC(N)=O)CC1 306689663 133429589 /nfs/dbraw/zinc/42/95/89/133429589.db2.gz OMFKALQYKGNNSZ-UHFFFAOYSA-N 1 0 168.240 0.370 20 30 ACEDRO N#CCNC(=O)C[NH+]1CCCCCC1 307364968 133431495 /nfs/dbraw/zinc/43/14/95/133431495.db2.gz LPCQQIPEOHYPKM-UHFFFAOYSA-N 1 0 195.266 0.502 20 30 ACEDRO CC#CCC[N@@H+]1C[C@H](O)C[C@@H]1C 307422985 133431611 /nfs/dbraw/zinc/43/16/11/133431611.db2.gz NKASHHRCUOSVAF-VHSXEESVSA-N 1 0 167.252 0.855 20 30 ACEDRO CC#CC[N@@H+]1CC[C@@H](CO)[C@H]1C 307618061 133432223 /nfs/dbraw/zinc/43/22/23/133432223.db2.gz SJLDWIGHMCWTLF-ZJUUUORDSA-N 1 0 167.252 0.712 20 30 ACEDRO C=CCNC(=O)[C@@]12CCC[C@@H]1C[NH2+]C2 307570891 133432388 /nfs/dbraw/zinc/43/23/88/133432388.db2.gz XIXDVCSIAJAZHN-MWLCHTKSSA-N 1 0 194.278 0.678 20 30 ACEDRO CC[C@@H]1C[N@H+](CC2(C#N)CC2)C[C@@H]1O 334253182 133433421 /nfs/dbraw/zinc/43/34/21/133433421.db2.gz CDNBXUPEKKWYNY-ZJUUUORDSA-N 1 0 194.278 0.993 20 30 ACEDRO CC#CCNC(=O)N[C@H]1CCC[NH2+]C1 334932672 133435477 /nfs/dbraw/zinc/43/54/77/133435477.db2.gz NWSIZVVQTOMPGE-VIFPVBQESA-N 1 0 195.266 0.061 20 30 ACEDRO C=C[C@H]1CCCCN1C(=O)NCC[NH3+] 335295173 133435986 /nfs/dbraw/zinc/43/59/86/133435986.db2.gz OGJUPZUDLXZXSJ-VIFPVBQESA-N 1 0 197.282 0.695 20 30 ACEDRO C=CCN(C)C(=O)[C@H]1C[C@@H]([NH3+])C1 335453739 133436580 /nfs/dbraw/zinc/43/65/80/133436580.db2.gz WPHXHLVXVPKNCN-OCAPTIKFSA-N 1 0 168.240 0.368 20 30 ACEDRO C=C(C)CNC(=O)N[C@@H]1CCC[NH2+]C1 335594999 133437086 /nfs/dbraw/zinc/43/70/86/133437086.db2.gz LZHLLCQNUAUFRW-SECBINFHSA-N 1 0 197.282 0.614 20 30 ACEDRO N#C[C@@H]1CCC[C@H](NC2C[NH2+]C2)C1 335626237 133437090 /nfs/dbraw/zinc/43/70/90/133437090.db2.gz ZFRNIBUDJNWWFH-BDAKNGLRSA-N 1 0 179.267 0.630 20 30 ACEDRO C=CC1CCN(C(=O)NCC[NH3+])CC1 335605981 133437246 /nfs/dbraw/zinc/43/72/46/133437246.db2.gz KSPNIEVPTBFEGL-UHFFFAOYSA-N 1 0 197.282 0.553 20 30 ACEDRO C[C@H]1C[NH+](CC(=O)NCC#N)C[C@@H]1C 336040332 133438330 /nfs/dbraw/zinc/43/83/30/133438330.db2.gz CCFJKZRJZZDQEM-IUCAKERBSA-N 1 0 195.266 0.214 20 30 ACEDRO C=CC1CC[NH+](CCO)CC1 336333046 133440029 /nfs/dbraw/zinc/44/00/29/133440029.db2.gz ZOCUWEXTAJWFHY-UHFFFAOYSA-N 1 0 155.241 0.877 20 30 ACEDRO C[C@@H]1C[N@H+](CC2(C#N)CC2)CC[C@@H]1O 336417880 133440087 /nfs/dbraw/zinc/44/00/87/133440087.db2.gz QLMADFKEEDLBRJ-ZJUUUORDSA-N 1 0 194.278 0.993 20 30 ACEDRO C[C@@H]1CN(C(=O)CC#N)C[C@@H]1[NH+](C)C 124005169 136413362 /nfs/dbraw/zinc/41/33/62/136413362.db2.gz HWYSYKRHTLTJSQ-BDAKNGLRSA-N 1 0 195.266 0.309 20 30 ACEDRO C=CC[N@H+]1CC[C@H]([C@H](C)O)C1 156861462 136414988 /nfs/dbraw/zinc/41/49/88/136414988.db2.gz WZWUAALPOSEKNT-IUCAKERBSA-N 1 0 155.241 0.875 20 30 ACEDRO C[C@@H](O)C[NH+]1CCC(CC#N)CC1 306290565 136420257 /nfs/dbraw/zinc/42/02/57/136420257.db2.gz QUJKYFVHRICMBN-SECBINFHSA-N 1 0 182.267 0.993 20 30 ACEDRO C=CCNC(=O)[C@@H]1C[C@]12CC[NH2+]C2 307098503 136421720 /nfs/dbraw/zinc/42/17/20/136421720.db2.gz DXOIQCAPLKARNN-WPRPVWTQSA-N 1 0 180.251 0.288 20 30 ACEDRO C=CCNC(=O)[C@H]1C[C@@]12CC[NH2+]C2 307098500 136421735 /nfs/dbraw/zinc/42/17/35/136421735.db2.gz DXOIQCAPLKARNN-PSASIEDQSA-N 1 0 180.251 0.288 20 30 ACEDRO CC#CC[NH+]1CCC(C(N)=O)CC1 307222053 136423026 /nfs/dbraw/zinc/42/30/26/136423026.db2.gz QMWQVYVUQHRQSZ-UHFFFAOYSA-N 1 0 180.251 0.207 20 30 ACEDRO C[NH2+]CCS 5420246 343002400 /nfs/dbraw/zinc/00/24/00/343002400.db2.gz NZSNWIOVGALACV-UHFFFAOYSA-N 1 0 91.179 0.136 20 30 in-vitro ACEDRO C[C@H]([NH3+])C(=O)Nc1cccc(C#N)c1 11958214 343027761 /nfs/dbraw/zinc/02/77/61/343027761.db2.gz KNGFNAXYRGYTMN-ZETCQYMHSA-N 1 0 189.218 0.844 20 30 ACEDRO C[NH+](C)CCC/C(N)=N/O 19483683 343056034 /nfs/dbraw/zinc/05/60/34/343056034.db2.gz IRHUQUBXVJCDJH-UHFFFAOYSA-N 1 0 145.206 0.075 20 30 in-vitro ACEDRO C[NH+](C)CCNc1ncccc1C#N 19512933 343057163 /nfs/dbraw/zinc/05/71/63/343057163.db2.gz ZZMADXHYSDONBA-UHFFFAOYSA-N 1 0 190.250 0.927 20 30 ACEDRO C[N@@H+]1CCCN(CC#N)CC1 20217577 343069445 /nfs/dbraw/zinc/06/94/45/343069445.db2.gz YNTBXXDUDCFJJQ-UHFFFAOYSA-N 1 0 153.229 0.147 20 30 ACEDRO C=CC[NH+](CCOC)CCOC 32156211 343098949 /nfs/dbraw/zinc/09/89/49/343098949.db2.gz WTIZZWVMLVWCDE-UHFFFAOYSA-N 1 0 173.256 0.767 20 30 ACEDRO CC[C@H](CC#N)[NH2+]CCO 35598618 343132960 /nfs/dbraw/zinc/13/29/60/343132960.db2.gz IUMXKZLHMZJIQA-SSDOTTSWSA-N 1 0 142.202 0.261 20 30 ACEDRO COC[C@@H](C)[NH2+]CCC#N 36723359 343148062 /nfs/dbraw/zinc/14/80/62/343148062.db2.gz YRWOMJWEVCLNJZ-SSDOTTSWSA-N 1 0 142.202 0.525 20 30 ACEDRO C[C@H](CC#N)[NH2+]CCCO 37871434 343179469 /nfs/dbraw/zinc/17/94/69/343179469.db2.gz USIMXAVRYKMYPZ-SSDOTTSWSA-N 1 0 142.202 0.261 20 30 ACEDRO C[C@H](O)C[NH2+][C@@H](C)CC#N 37871427 343179485 /nfs/dbraw/zinc/17/94/85/343179485.db2.gz VCZKBHBDBKAYKG-BQBZGAKWSA-N 1 0 142.202 0.259 20 30 ACEDRO CC[C@H](CC#N)[NH2+]C[C@@H]1COCCO1 38061603 343184155 /nfs/dbraw/zinc/18/41/55/343184155.db2.gz ZNGYTCLLHXCLPX-NXEZZACHSA-N 1 0 198.266 0.684 20 30 ACEDRO C[C@H](CC#N)[NH2+]C[C@@H]1CCOC1 38094306 343184902 /nfs/dbraw/zinc/18/49/02/343184902.db2.gz QGESMIVLPCZPQK-BDAKNGLRSA-N 1 0 168.240 0.915 20 30 ACEDRO CCOC(=O)C[n+]1cccc(N)c1 38285256 343186533 /nfs/dbraw/zinc/18/65/33/343186533.db2.gz HCCSMOWPQOOVJZ-UHFFFAOYSA-N 1 0 181.215 0.119 20 30 ACEDRO CC(C)C[N@H+](CCCC#N)CC(N)=O 42250071 343239165 /nfs/dbraw/zinc/23/91/65/343239165.db2.gz YMIMRVWTCYDHFB-UHFFFAOYSA-N 1 0 197.282 0.733 20 30 ACEDRO N#CCCC[N@@H+](CCO)C1CC1 42253585 343239553 /nfs/dbraw/zinc/23/95/53/343239553.db2.gz QUWXBGFGTFMVSH-UHFFFAOYSA-N 1 0 168.240 0.747 20 30 ACEDRO COCC[N@H+](C)CCCC#N 42340787 343240704 /nfs/dbraw/zinc/24/07/04/343240704.db2.gz KMWSNWKGNNMJKA-UHFFFAOYSA-N 1 0 156.229 0.868 20 30 ACEDRO C#CC[N@H+]1CCC[C@H](C(=O)OCC)C1 41635693 343234861 /nfs/dbraw/zinc/23/48/61/343234861.db2.gz NWFAYKMSHHCEML-JTQLQIEISA-N 1 0 195.262 0.895 20 30 ACEDRO CC[C@@H](C)[C@H](C)[NH2+]CC(=O)NCC#N 42556083 343246833 /nfs/dbraw/zinc/24/68/33/343246833.db2.gz CFDMKWLKHUMVIX-BDAKNGLRSA-N 1 0 197.282 0.650 20 30 ACEDRO C[C@H](CC#N)[NH2+]CCn1cccn1 42540845 343245696 /nfs/dbraw/zinc/24/56/96/343245696.db2.gz CGVRCEQJHKNYMO-SECBINFHSA-N 1 0 178.239 0.775 20 30 ACEDRO C[NH+](C)CCCNC(=O)C(C)(C)C#N 44351090 343263929 /nfs/dbraw/zinc/26/39/29/343263929.db2.gz NOPYWJZKDKYZHA-UHFFFAOYSA-N 1 0 197.282 0.604 20 30 ACEDRO C[C@@H](CNC(=O)C(C)(C)C#N)[NH+](C)C 44351972 343263977 /nfs/dbraw/zinc/26/39/77/343263977.db2.gz JDIIHACEOYOTMB-QMMMGPOBSA-N 1 0 197.282 0.602 20 30 ACEDRO C[C@H](CNC(=O)C(C)(C)C#N)[NH+](C)C 44351974 343264013 /nfs/dbraw/zinc/26/40/13/343264013.db2.gz JDIIHACEOYOTMB-MRVPVSSYSA-N 1 0 197.282 0.602 20 30 ACEDRO C[NH+]1CCC(CNC(=O)CC#N)CC1 44526860 343267266 /nfs/dbraw/zinc/26/72/66/343267266.db2.gz GBUSUPKIQIRAJP-UHFFFAOYSA-N 1 0 195.266 0.358 20 30 ACEDRO CC[C@H](C#N)C(=O)NC[C@H](C)[NH+](C)C 45109505 343271379 /nfs/dbraw/zinc/27/13/79/343271379.db2.gz TZDZGFFDAHCWMQ-DTWKUNHWSA-N 1 0 197.282 0.602 20 30 ACEDRO CC[C@H](C#N)C(=O)NC[C@@H](C)[NH+](C)C 45109503 343271324 /nfs/dbraw/zinc/27/13/24/343271324.db2.gz TZDZGFFDAHCWMQ-RKDXNWHRSA-N 1 0 197.282 0.602 20 30 ACEDRO CC[N@H+](CCC(=O)NC)C[C@H](C)C#N 49572981 343276162 /nfs/dbraw/zinc/27/61/62/343276162.db2.gz AKVQQVUZTUVMKV-SECBINFHSA-N 1 0 197.282 0.604 20 30 ACEDRO C[N@H+](CCCCC#N)CC(N)=O 49579386 343276220 /nfs/dbraw/zinc/27/62/20/343276220.db2.gz KICXJJJQYLKKGL-UHFFFAOYSA-N 1 0 169.228 0.097 20 30 ACEDRO CCNC(=O)C[N@H+](C)CCCCC#N 49726735 343276569 /nfs/dbraw/zinc/27/65/69/343276569.db2.gz BPFFTHUQZAJIRD-UHFFFAOYSA-N 1 0 197.282 0.748 20 30 ACEDRO C[C@H](CC#N)NC(=O)C1CC[NH2+]CC1 50392248 343282480 /nfs/dbraw/zinc/28/24/80/343282480.db2.gz KMWQDMOAOZODRO-MRVPVSSYSA-N 1 0 195.266 0.404 20 30 ACEDRO C[N@@H+](CCC#N)CCCCCO 51019682 343287905 /nfs/dbraw/zinc/28/79/05/343287905.db2.gz RAGGRLGUNIIRPU-UHFFFAOYSA-N 1 0 170.256 0.994 20 30 ACEDRO CN(C(=O)CC#N)[C@H]1CCC[N@H+](C)C1 53245999 343313465 /nfs/dbraw/zinc/31/34/65/343313465.db2.gz BBMNAVOJYUNNDW-VIFPVBQESA-N 1 0 195.266 0.453 20 30 ACEDRO CC(C)[N@H+](C)CCNC(=O)[C@H](C)C#N 54134171 343318016 /nfs/dbraw/zinc/31/80/16/343318016.db2.gz OEHUJRHGEMSBOF-SECBINFHSA-N 1 0 197.282 0.602 20 30 ACEDRO CC(C)[N@H+](C)CCNC(=O)[C@@H](C)C#N 54134170 343318055 /nfs/dbraw/zinc/31/80/55/343318055.db2.gz OEHUJRHGEMSBOF-VIFPVBQESA-N 1 0 197.282 0.602 20 30 ACEDRO C[C@@H](C#N)C(=O)NCC[NH+]1CCCC1 54134203 343318071 /nfs/dbraw/zinc/31/80/71/343318071.db2.gz KZZDPTNJPFTWKC-VIFPVBQESA-N 1 0 195.266 0.358 20 30 ACEDRO CC(C)[N@H+](C)CCNC(=O)CC#N 54134123 343318076 /nfs/dbraw/zinc/31/80/76/343318076.db2.gz UAMXLDRUGGTVDZ-UHFFFAOYSA-N 1 0 183.255 0.356 20 30 ACEDRO N#CCCn1cc(CCC[NH3+])cn1 54680012 343327477 /nfs/dbraw/zinc/32/74/77/343327477.db2.gz YGQABSXCXZKDHZ-UHFFFAOYSA-N 1 0 178.239 0.688 20 30 ACEDRO C#CC[NH+]1CCC(CCO)CC1 59637873 343346581 /nfs/dbraw/zinc/34/65/81/343346581.db2.gz JYXNAPIOQIVIQU-UHFFFAOYSA-N 1 0 167.252 0.714 20 30 ACEDRO C#CCNC(=O)[C@]1(C)CCC[NH2+]C1 62852891 343383730 /nfs/dbraw/zinc/38/37/30/343383730.db2.gz VFARZVWLGNYWOB-SNVBAGLBSA-N 1 0 180.251 0.126 20 30 ACEDRO C#CCNC(=O)[C@@]1(C)CCC[NH2+]C1 62852890 343383731 /nfs/dbraw/zinc/38/37/31/343383731.db2.gz VFARZVWLGNYWOB-JTQLQIEISA-N 1 0 180.251 0.126 20 30 ACEDRO C[C@@H](CC#N)[N@H+](C)CCCCO 63087619 343401358 /nfs/dbraw/zinc/40/13/58/343401358.db2.gz PQYIGXXKUWWFRJ-VIFPVBQESA-N 1 0 170.256 0.993 20 30 ACEDRO C[C@@H](CC#N)N(C)C(=O)[C@H]1CCC[NH2+]1 63093138 343401619 /nfs/dbraw/zinc/40/16/19/343401619.db2.gz UNERETMPLBJPDO-DTWKUNHWSA-N 1 0 195.266 0.499 20 30 ACEDRO CC[C@H]([NH3+])C(=O)N(C)[C@H](C)CC#N 63093383 343401855 /nfs/dbraw/zinc/40/18/55/343401855.db2.gz NUPHJEHJQNIYIP-SFYZADRCSA-N 1 0 183.255 0.484 20 30 ACEDRO CC[C@H](CC#N)[NH2+]C[C@@H]1CCC(=O)N1 70628361 343508175 /nfs/dbraw/zinc/50/81/75/343508175.db2.gz NEXUCQPXHOHONU-BDAKNGLRSA-N 1 0 195.266 0.547 20 30 ACEDRO CC[C@@H](CC#N)[NH2+]C[C@@H]1CCC(=O)N1 70628360 343508244 /nfs/dbraw/zinc/50/82/44/343508244.db2.gz NEXUCQPXHOHONU-IUCAKERBSA-N 1 0 195.266 0.547 20 30 ACEDRO 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0 192.266 0.931 20 30 ACEDRO C=CCn1cnnc1[C@H]1CCC[NH2+]1 82529507 166211003 /nfs/dbraw/zinc/21/10/03/166211003.db2.gz MOHWVGVQAVNIDE-MRVPVSSYSA-N 1 0 178.239 0.889 20 30 ACEDRO C=C[C@@H](C)NC(=O)[C@H]1CC[N@H+](C)C1 307182886 166212868 /nfs/dbraw/zinc/21/28/68/166212868.db2.gz ORFQUDVXDSVTLI-BDAKNGLRSA-N 1 0 182.267 0.629 20 30 ACEDRO C=C[C@@H](C)NC(=O)[C@@H]1CC[N@H+](C)C1 307182889 166213269 /nfs/dbraw/zinc/21/32/69/166213269.db2.gz ORFQUDVXDSVTLI-RKDXNWHRSA-N 1 0 182.267 0.629 20 30 ACEDRO C=C[C@@H]1C[NH2+]CCO1 38548847 166214592 /nfs/dbraw/zinc/21/45/92/166214592.db2.gz GYEQLVFBKDAMHD-ZCFIWIBFSA-N 1 0 113.160 0.161 20 30 ACEDRO C=C[C@@H]([NH3+])CC(=O)OCC 38864532 166215086 /nfs/dbraw/zinc/21/50/86/166215086.db2.gz GWEQMFFMXGCPJZ-ZCFIWIBFSA-N 1 0 143.186 0.453 20 30 ACEDRO C=C[C@@H]1COCC[NH2+]1 60255012 166216531 /nfs/dbraw/zinc/21/65/31/166216531.db2.gz QEXXWAFEPQBSML-ZCFIWIBFSA-N 1 0 113.160 0.161 20 30 ACEDRO C=C[C@H](C)NC(=O)[C@H]1CC[N@H+](C)C1 307182888 166217400 /nfs/dbraw/zinc/21/74/00/166217400.db2.gz ORFQUDVXDSVTLI-IUCAKERBSA-N 1 0 182.267 0.629 20 30 ACEDRO C=C[C@H](C)NC(=O)[C@@H]1CC[N@H+](C)C1 307182887 166217858 /nfs/dbraw/zinc/21/78/58/166217858.db2.gz ORFQUDVXDSVTLI-DTWKUNHWSA-N 1 0 182.267 0.629 20 30 ACEDRO C=C[C@H]([NH3+])CC(=O)OCC 34060424 166219517 /nfs/dbraw/zinc/21/95/17/166219517.db2.gz GWEQMFFMXGCPJZ-LURJTMIESA-N 1 0 143.186 0.453 20 30 ACEDRO C=C[C@H]1COCC[NH2+]1 60255014 166221037 /nfs/dbraw/zinc/22/10/37/166221037.db2.gz QEXXWAFEPQBSML-LURJTMIESA-N 1 0 113.160 0.161 20 30 ACEDRO C=C[C@H]1C[NH2+]CCO1 38548849 166221048 /nfs/dbraw/zinc/22/10/48/166221048.db2.gz GYEQLVFBKDAMHD-LURJTMIESA-N 1 0 113.160 0.161 20 30 ACEDRO CC#CCC[N@@H+]1CC[C@](C)(O)C1 231363118 166226990 /nfs/dbraw/zinc/22/69/90/166226990.db2.gz KJYFQEUJIRDRLY-JTQLQIEISA-N 1 0 167.252 0.857 20 30 ACEDRO CC#CCC[N@@H+]1CC[C@H](O)C1 158038879 166227043 /nfs/dbraw/zinc/22/70/43/166227043.db2.gz IXEQNXMXKOQGBO-VIFPVBQESA-N 1 0 153.225 0.466 20 30 ACEDRO CC#CC[NH2+]C1(CO)CCCC1 53069209 166227597 /nfs/dbraw/zinc/22/75/97/166227597.db2.gz RXNWUHPRACFTBR-UHFFFAOYSA-N 1 0 167.252 0.904 20 30 ACEDRO CC(=NNC(N)=[NH2+])c1cccs1 252446963 166230915 /nfs/dbraw/zinc/23/09/15/166230915.db2.gz DJAWVTHAOIURIG-UHFFFAOYSA-N 1 0 182.252 0.955 20 30 ACEDRO CC(=O)N(O)CCCCC[NH3+] 27525435 166255024 /nfs/dbraw/zinc/25/50/24/166255024.db2.gz ATUUAJPBSMFUFR-UHFFFAOYSA-N 1 0 160.217 0.353 20 30 in-vitro ACEDRO CC(=O)NC1(C#N)CC[NH+](C)CC1 40221744 166269608 /nfs/dbraw/zinc/26/96/08/166269608.db2.gz CRNIEDSCRWRAHR-UHFFFAOYSA-N 1 0 181.239 0.110 20 30 ACEDRO CC(C)(C)[NH+]1CCN(CC#N)CC1 42342442 166359024 /nfs/dbraw/zinc/35/90/24/166359024.db2.gz OCABUGDONDWUCR-UHFFFAOYSA-N 1 0 181.283 0.926 20 30 ACEDRO CC(C)(C)[NH2+]CC(=O)NCC#N 20056765 166362175 /nfs/dbraw/zinc/36/21/75/166362175.db2.gz QFSMSENYNJQCOZ-UHFFFAOYSA-N 1 0 169.228 0.014 20 30 ACEDRO CC(C)(C)[NH2+]CCC(=O)NCC#N 40860072 166363126 /nfs/dbraw/zinc/36/31/26/166363126.db2.gz VWALLTSYLWLCMX-UHFFFAOYSA-N 1 0 183.255 0.404 20 30 ACEDRO CC(C)(C)[NH2+]CC(=O)NCCC#N 20056763 166363725 /nfs/dbraw/zinc/36/37/25/166363725.db2.gz JWTOBWTVOOTBIU-UHFFFAOYSA-N 1 0 183.255 0.404 20 30 ACEDRO C[C@H]1CC(N=NC(N)=[NH2+])C[C@@H](C)O1 133745481 343925656 /nfs/dbraw/zinc/92/56/56/343925656.db2.gz WLBMMYLVIZXDBY-OLQVQODUSA-N 1 0 184.243 0.413 20 30 ACEDRO CC(C)[NH2+]CCn1cnc(C#N)n1 61842232 166541455 /nfs/dbraw/zinc/54/14/55/166541455.db2.gz MINDBWPOXHZMCP-UHFFFAOYSA-N 1 0 179.227 0.148 20 30 ACEDRO CCC1(CNC(N)=[NH2+])CCC1 202028472 166808230 /nfs/dbraw/zinc/80/82/30/166808230.db2.gz RUEWTNQZOOQBMN-UHFFFAOYSA-N 1 0 155.245 0.840 20 30 ACEDRO CCCC[C@H]([NH3+])C(=O)NCC#N 40860055 166927673 /nfs/dbraw/zinc/92/76/73/166927673.db2.gz SISAMCHQSQCJDY-ZETCQYMHSA-N 1 0 169.228 0.144 20 30 ACEDRO CCN(CC#N)C(=O)[C@H]1CCC[N@@H+]1C 335104945 167152678 /nfs/dbraw/zinc/15/26/78/167152678.db2.gz RIPBOHJFGMTPDZ-SECBINFHSA-N 1 0 195.266 0.453 20 30 ACEDRO CC[NH+](CC)CC#CCCO 5794483 167163017 /nfs/dbraw/zinc/16/30/17/167163017.db2.gz JFVOKSOPQBAUHN-UHFFFAOYSA-N 1 0 155.241 0.714 20 30 ACEDRO CC[NH+](CC)CC(=O)Nc1nc[nH]n1 39894836 167164225 /nfs/dbraw/zinc/16/42/25/167164225.db2.gz GULXQVPOYSJRPL-UHFFFAOYSA-N 1 0 197.242 0.735 20 30 ACEDRO CC[NH+](CC)CC#CCOC 5311449 167164391 /nfs/dbraw/zinc/16/43/91/167164391.db2.gz QGNUSCCTCAGXGT-UHFFFAOYSA-N 1 0 155.241 0.978 20 30 ACEDRO CC[NH+](CC)CCNC(=O)[C@H](C)C#N 44809020 167167102 /nfs/dbraw/zinc/16/71/02/167167102.db2.gz RQOIPKHZNDRELI-SECBINFHSA-N 1 0 197.282 0.604 20 30 ACEDRO CC[NH+](CC)C[C@@H](C)NC(=O)CC#N 41680682 167167346 /nfs/dbraw/zinc/16/73/46/167167346.db2.gz SLZXUHRMVAIWDL-SECBINFHSA-N 1 0 197.282 0.747 20 30 ACEDRO CC[NH+](CC)CCNC(=O)CC#N 11948862 167167873 /nfs/dbraw/zinc/16/78/73/167167873.db2.gz CXHIDOKBISWJFV-UHFFFAOYSA-N 1 0 183.255 0.358 20 30 ACEDRO CC[NH+](CC)CCNC(=O)[C@@H](C)C#N 44809019 167168172 /nfs/dbraw/zinc/16/81/72/167168172.db2.gz RQOIPKHZNDRELI-VIFPVBQESA-N 1 0 197.282 0.604 20 30 ACEDRO CC[NH+](CC)C[C@H](C)NC(=O)CC#N 41680683 167171214 /nfs/dbraw/zinc/17/12/14/167171214.db2.gz SLZXUHRMVAIWDL-VIFPVBQESA-N 1 0 197.282 0.747 20 30 ACEDRO CC[N@@H+](CCC#N)CCCCO 42451030 167175952 /nfs/dbraw/zinc/17/59/52/167175952.db2.gz WOYXXIKCOLXARV-UHFFFAOYSA-N 1 0 170.256 0.994 20 30 ACEDRO CC[N@H+](CCCCC#N)CC(=O)NC 49579458 167180186 /nfs/dbraw/zinc/18/01/86/167180186.db2.gz XVLLJFGXGQBEJK-UHFFFAOYSA-N 1 0 197.282 0.748 20 30 ACEDRO CC[N@H+](CCCO)C[C@H](C)C#N 42447727 167180748 /nfs/dbraw/zinc/18/07/48/167180748.db2.gz WPSCQCRXLXFUGQ-SECBINFHSA-N 1 0 170.256 0.850 20 30 ACEDRO CC[N@H+](CCCO)C[C@@H](C)C#N 42447725 167180875 /nfs/dbraw/zinc/18/08/75/167180875.db2.gz WPSCQCRXLXFUGQ-VIFPVBQESA-N 1 0 170.256 0.850 20 30 ACEDRO CC[N@H+](CCO)CCCC#N 37855286 167184625 /nfs/dbraw/zinc/18/46/25/167184625.db2.gz QFKIWEXXELSXET-UHFFFAOYSA-N 1 0 156.229 0.604 20 30 ACEDRO CC[N@H+](CCO)CCCCC#N 42222172 167184732 /nfs/dbraw/zinc/18/47/32/167184732.db2.gz RSYDLSVLEQSSDT-UHFFFAOYSA-N 1 0 170.256 0.994 20 30 ACEDRO CC[N@H+](C[C@@H](C)O)C[C@@H](C)C#N 42447729 167187734 /nfs/dbraw/zinc/18/77/34/167187734.db2.gz DCAKYKAMIJANDH-DTWKUNHWSA-N 1 0 170.256 0.849 20 30 ACEDRO CCN(C[C@@H](C)C#N)C(=O)[C@H](C)[NH3+] 37821045 167190110 /nfs/dbraw/zinc/19/01/10/167190110.db2.gz HQSTVFQILGUXOY-YUMQZZPRSA-N 1 0 183.255 0.342 20 30 ACEDRO CCN(C[C@H](C)C#N)C(=O)[C@H](C)[NH3+] 37821046 167193573 /nfs/dbraw/zinc/19/35/73/167193573.db2.gz HQSTVFQILGUXOY-SFYZADRCSA-N 1 0 183.255 0.342 20 30 ACEDRO C[C@H](C#N)C[NH2+][C@@H]1CCCN(C)C1 134282719 343938714 /nfs/dbraw/zinc/93/87/14/343938714.db2.gz GBPCBFHECHKBAX-NXEZZACHSA-N 1 0 181.283 0.830 20 30 ACEDRO CC[NH+]1CCC(NCCC#N)CC1 20199411 167203207 /nfs/dbraw/zinc/20/32/07/167203207.db2.gz OGFIZIGMEQMQCF-UHFFFAOYSA-N 1 0 181.283 0.974 20 30 ACEDRO CC[N@@H+]1CCC[C@H]1CNC(=O)CC#N 19482935 167205633 /nfs/dbraw/zinc/20/56/33/167205633.db2.gz VFMFZDUXAUSLEJ-VIFPVBQESA-N 1 0 195.266 0.501 20 30 ACEDRO CC[N@@H+]1CCN(C(=O)CC#N)[C@@H](C)C1 335104284 167205963 /nfs/dbraw/zinc/20/59/63/167205963.db2.gz ISPMXLPQLLHRCX-VIFPVBQESA-N 1 0 195.266 0.453 20 30 ACEDRO CC[N@@H+]1CCN(C(=O)CC#N)[C@H](C)C1 335104283 167206796 /nfs/dbraw/zinc/20/67/96/167206796.db2.gz ISPMXLPQLLHRCX-SECBINFHSA-N 1 0 195.266 0.453 20 30 ACEDRO CC[N@@H+]1CCC[C@@H]1CNC(=O)CC#N 19482933 167208396 /nfs/dbraw/zinc/20/83/96/167208396.db2.gz VFMFZDUXAUSLEJ-SECBINFHSA-N 1 0 195.266 0.501 20 30 ACEDRO CC[NH+]1CCN(CC2(C#N)CC2)CC1 49807281 167214925 /nfs/dbraw/zinc/21/49/25/167214925.db2.gz PGKAFGUIXAHVED-UHFFFAOYSA-N 1 0 193.294 0.928 20 30 ACEDRO CCNC(NCC)=[NH+]CC 1679211 167232092 /nfs/dbraw/zinc/23/20/92/167232092.db2.gz PZHFQQJEXYRINB-UHFFFAOYSA-N 1 0 143.234 0.581 20 30 ACEDRO CC[NH2+][C@@H](C)CC#N 37871059 167281116 /nfs/dbraw/zinc/28/11/16/167281116.db2.gz YBBPZCNNNYZMBH-LURJTMIESA-N 1 0 112.176 0.898 20 30 ACEDRO CC[NH2+][C@H](C)CC#N 37871060 167296362 /nfs/dbraw/zinc/29/63/62/167296362.db2.gz YBBPZCNNNYZMBH-ZCFIWIBFSA-N 1 0 112.176 0.898 20 30 ACEDRO CC[C@@H](C#N)C(=O)NCC[NH+](C)C 44808841 167440827 /nfs/dbraw/zinc/44/08/27/167440827.db2.gz ODZUZLADTOOQLF-QMMMGPOBSA-N 1 0 183.255 0.214 20 30 ACEDRO CC[C@@H](C#N)C(=O)NC[C@@H](C)[NH+](C)C 45109502 167443697 /nfs/dbraw/zinc/44/36/97/167443697.db2.gz TZDZGFFDAHCWMQ-BDAKNGLRSA-N 1 0 197.282 0.602 20 30 ACEDRO CC[C@H](C#N)C(=O)NCCC[NH+](C)C 44811474 167586831 /nfs/dbraw/zinc/58/68/31/167586831.db2.gz KQPVCKNGLSQTCY-SECBINFHSA-N 1 0 197.282 0.604 20 30 ACEDRO CC[C@H]([NH3+])CS 5138478 167655309 /nfs/dbraw/zinc/65/53/09/167655309.db2.gz SBFLJHLQNAYTIS-BYPYZUCNSA-N 1 0 105.206 0.654 20 30 in-vitro ACEDRO CC[C@H](O)C[NH+]1CCC(C#N)CC1 70650496 167668168 /nfs/dbraw/zinc/66/81/68/167668168.db2.gz WQHLUHPVGRFKSS-JTQLQIEISA-N 1 0 182.267 0.993 20 30 ACEDRO C[NH+](C)C(C)(C)CNC(=O)CC#N 43412079 167829091 /nfs/dbraw/zinc/82/90/91/167829091.db2.gz IZQYCKPJHAEVKP-UHFFFAOYSA-N 1 0 183.255 0.356 20 30 ACEDRO CN(CCC#N)C(=O)C1CC[NH2+]CC1 19833475 167873275 /nfs/dbraw/zinc/87/32/75/167873275.db2.gz HIGUPUMXEFZZIN-UHFFFAOYSA-N 1 0 195.266 0.358 20 30 ACEDRO CNC(=O)C[NH2+][C@H]1CCC[C@H](C#N)C1 307687411 167958544 /nfs/dbraw/zinc/95/85/44/167958544.db2.gz DVBGYLQEOAHEKX-IUCAKERBSA-N 1 0 195.266 0.404 20 30 ACEDRO C[NH2+]CCCC#N 19396890 167993044 /nfs/dbraw/zinc/99/30/44/167993044.db2.gz HOPPOPHWXVRHLG-UHFFFAOYSA-N 1 0 98.149 0.510 20 30 ACEDRO C[NH2+]CCOc1cc(C#N)ccn1 51866677 167998623 /nfs/dbraw/zinc/99/86/23/167998623.db2.gz UOKNTPUDWFRCEH-UHFFFAOYSA-N 1 0 177.207 0.551 20 30 ACEDRO C[NH2+]C[C@@H](O)c1ccc(C#N)cc1 37871892 168004453 /nfs/dbraw/zinc/00/44/53/168004453.db2.gz LUTPPDMTYYWSEG-SNVBAGLBSA-N 1 0 176.219 0.811 20 30 ACEDRO C[NH2+]C[C@H](O)c1ccc(C#N)cc1 37871891 168012152 /nfs/dbraw/zinc/01/21/52/168012152.db2.gz LUTPPDMTYYWSEG-JTQLQIEISA-N 1 0 176.219 0.811 20 30 ACEDRO C[NH2+]Cc1cnn(CCC#N)c1 40932500 168024210 /nfs/dbraw/zinc/02/42/10/168024210.db2.gz PCWYUQLANZJRFX-UHFFFAOYSA-N 1 0 164.212 0.516 20 30 ACEDRO C[NH2+][C@@H](C(N)=O)c1ccc(C#N)cc1 37945871 168030622 /nfs/dbraw/zinc/03/06/22/168030622.db2.gz XKQRPYHRYPSBAN-SECBINFHSA-N 1 0 189.218 0.304 20 30 ACEDRO C[NH2+][C@H](C(N)=O)c1ccc(C#N)cc1 37945870 168049337 /nfs/dbraw/zinc/04/93/37/168049337.db2.gz XKQRPYHRYPSBAN-VIFPVBQESA-N 1 0 189.218 0.304 20 30 ACEDRO C#CC(=O)[C@@H](C)C1C[NH2+]C1 135350082 343959579 /nfs/dbraw/zinc/95/95/79/343959579.db2.gz LFIHJNDUVARXHB-LURJTMIESA-N 1 0 137.182 0.044 20 30 ACEDRO C#CC(=O)[C@@]1(C)CCC[C@@H]1[NH3+] 135348613 343959581 /nfs/dbraw/zinc/95/95/81/343959581.db2.gz KCGFJGIZOWJFHI-CBAPKCEASA-N 1 0 151.209 0.706 20 30 ACEDRO C#CC(=O)C1(C[NH3+])CCC1 135347803 343959589 /nfs/dbraw/zinc/95/95/89/343959589.db2.gz DEOJTIHGFKRHMI-UHFFFAOYSA-N 1 0 137.182 0.318 20 30 ACEDRO C#CC(=O)[C@]1(C)CCCC[NH2+]1 135349704 343959621 /nfs/dbraw/zinc/95/96/21/343959621.db2.gz XBESRHRBVKJJDS-VIFPVBQESA-N 1 0 151.209 0.721 20 30 ACEDRO C#C[C@H](C)[NH2+]C1CCN(C)CC1 135165917 343956271 /nfs/dbraw/zinc/95/62/71/343956271.db2.gz NOBOGXCUSNUAGL-VIFPVBQESA-N 1 0 166.268 0.692 20 30 ACEDRO COCCCN(C)CCC#N 37753822 168154399 /nfs/dbraw/zinc/15/43/99/168154399.db2.gz XGNPMUCVVCRFBG-UHFFFAOYSA-N 1 0 156.229 0.868 20 30 ACEDRO COCCC[NH2+][C@H](C)CC#N 37871370 168155771 /nfs/dbraw/zinc/15/57/71/168155771.db2.gz OXCJNSBXOBYGAG-MRVPVSSYSA-N 1 0 156.229 0.915 20 30 ACEDRO COCCC[NH2+][C@@H](C)CC#N 37871369 168155852 /nfs/dbraw/zinc/15/58/52/168155852.db2.gz OXCJNSBXOBYGAG-QMMMGPOBSA-N 1 0 156.229 0.915 20 30 ACEDRO COCC[NH+]1CCC(C#N)CC1 32006522 168160181 /nfs/dbraw/zinc/16/01/81/168160181.db2.gz LDTPFKDDGGOITL-UHFFFAOYSA-N 1 0 168.240 0.868 20 30 ACEDRO COCCOCC[NH2+][C@H](C)CC#N 44725218 168170330 /nfs/dbraw/zinc/17/03/30/168170330.db2.gz SSZCYJBEDUUDNM-SECBINFHSA-N 1 0 186.255 0.541 20 30 ACEDRO COCCOCC[NH2+][C@@H](C)CC#N 44725217 168170644 /nfs/dbraw/zinc/17/06/44/168170644.db2.gz SSZCYJBEDUUDNM-VIFPVBQESA-N 1 0 186.255 0.541 20 30 ACEDRO [NH3+]CC(=O)C1=COCCC1 135402498 343961707 /nfs/dbraw/zinc/96/17/07/343961707.db2.gz UDOJJLWWWZMAPW-UHFFFAOYSA-N 1 0 141.170 0.209 20 30 ACEDRO C=CC(=O)[C@H]1CCC[NH2+]C1 135402224 343961711 /nfs/dbraw/zinc/96/17/11/343961711.db2.gz GPCQXHXEMRRVQH-ZETCQYMHSA-N 1 0 139.198 0.741 20 30 ACEDRO COC[C@@H](C)[NH2+]C[C@@H](C)C#N 36667533 168181797 /nfs/dbraw/zinc/18/17/97/168181797.db2.gz GNTMUXXCUFTRDI-JGVFFNPUSA-N 1 0 156.229 0.771 20 30 ACEDRO C=C(C)C(=O)[C@@H]1C[NH2+]C[C@@H]1C 135414702 343962186 /nfs/dbraw/zinc/96/21/86/343962186.db2.gz CVOFDVXYWYSAPB-JGVFFNPUSA-N 1 0 153.225 0.987 20 30 ACEDRO C=CC(=O)[C@H](C)C1C[NH2+]C1 135465768 343963706 /nfs/dbraw/zinc/96/37/06/343963706.db2.gz JKWNEJDZZMVMQD-ZCFIWIBFSA-N 1 0 139.198 0.597 20 30 ACEDRO C[C@H](CO)C[NH2+]Cc1ccc(C#N)o1 135482940 343964111 /nfs/dbraw/zinc/96/41/11/343964111.db2.gz FGTVINIICFNWGU-QMMMGPOBSA-N 1 0 194.234 0.869 20 30 ACEDRO N#Cc1ccc(C[NH2+]CCO)s1 135495759 343964113 /nfs/dbraw/zinc/96/41/13/343964113.db2.gz UAKVEHYHTJNFLZ-UHFFFAOYSA-N 1 0 182.248 0.702 20 30 ACEDRO COCC[NH2+]Cc1ccc(C#N)o1 135480297 343964177 /nfs/dbraw/zinc/96/41/77/343964177.db2.gz CEBSRBMYQRCSMD-UHFFFAOYSA-N 1 0 180.207 0.887 20 30 ACEDRO COc1ccc(C[NH3+])nc1C#N 79066846 168251886 /nfs/dbraw/zinc/25/18/86/168251886.db2.gz QZPPEPSJTQDRAK-UHFFFAOYSA-N 1 0 163.180 0.421 20 30 ACEDRO C[C@@H](C#N)C(=O)N1CCC[N@H+](C)CC1 44813487 168317497 /nfs/dbraw/zinc/31/74/97/168317497.db2.gz ROGZYVOLXCGRCR-VIFPVBQESA-N 1 0 195.266 0.310 20 30 ACEDRO C[C@@H](C#N)C(=O)NCCC[NH+](C)C 44811487 168317997 /nfs/dbraw/zinc/31/79/97/168317997.db2.gz BLLRIAWZRQQEOU-QMMMGPOBSA-N 1 0 183.255 0.214 20 30 ACEDRO C[C@@H](C#N)C(=O)NC1CC[NH+](C)CC1 44822570 168318421 /nfs/dbraw/zinc/31/84/21/168318421.db2.gz VORDGANPVXQPPX-QMMMGPOBSA-N 1 0 195.266 0.356 20 30 ACEDRO C[C@@H](C#N)C(=O)NCC(C)(C)[NH+](C)C 44827775 168318571 /nfs/dbraw/zinc/31/85/71/168318571.db2.gz CPURUFZYTBNUKT-QMMMGPOBSA-N 1 0 197.282 0.602 20 30 ACEDRO C[C@@H](C#N)C(=O)N[C@H](C)CC[NH+](C)C 44825967 168319786 /nfs/dbraw/zinc/31/97/86/168319786.db2.gz PCKZBLOOVSGMKV-DTWKUNHWSA-N 1 0 197.282 0.602 20 30 ACEDRO C[C@@H](C#N)C(=O)NC[C@H]1CC[N@H+](C)C1 44823710 168319842 /nfs/dbraw/zinc/31/98/42/168319842.db2.gz NIOMSKPWYJWJHH-DTWKUNHWSA-N 1 0 195.266 0.214 20 30 ACEDRO C[C@@H](C#N)CNC(=O)[C@H]1CCC[NH2+]1 54158088 168319990 /nfs/dbraw/zinc/31/99/90/168319990.db2.gz UGCCEZZGURDOAS-JGVFFNPUSA-N 1 0 181.239 0.014 20 30 ACEDRO C[C@@H](C#N)CNC1CC[NH+](C)CC1 37267336 168320045 /nfs/dbraw/zinc/32/00/45/168320045.db2.gz AGVLOGUDODEOHS-VIFPVBQESA-N 1 0 181.283 0.830 20 30 ACEDRO C[C@@H](C#N)C(=O)NC[C@@H](C)[NH+](C)C 45109519 168320232 /nfs/dbraw/zinc/32/02/32/168320232.db2.gz FHTIEVGSSSNWMP-JGVFFNPUSA-N 1 0 183.255 0.212 20 30 ACEDRO C[C@@H](C#N)C(=O)NC[C@@H]1CC[N@H+](C)C1 44823708 168320272 /nfs/dbraw/zinc/32/02/72/168320272.db2.gz NIOMSKPWYJWJHH-IUCAKERBSA-N 1 0 195.266 0.214 20 30 ACEDRO C[C@@H](C#N)C(=O)NC[C@H]1CCC[N@@H+]1C 227770552 168320338 /nfs/dbraw/zinc/32/03/38/168320338.db2.gz KUFUMQXLMLRGEJ-DTWKUNHWSA-N 1 0 195.266 0.356 20 30 ACEDRO C[C@@H](C#N)C[NH2+]C1CCOCC1 36319844 168320346 /nfs/dbraw/zinc/32/03/46/168320346.db2.gz ULLQKDMDLSNFJB-QMMMGPOBSA-N 1 0 168.240 0.915 20 30 ACEDRO C[C@@H](C#N)C(=O)NC[C@H](C)[NH+](C)C 45109518 168320564 /nfs/dbraw/zinc/32/05/64/168320564.db2.gz FHTIEVGSSSNWMP-YUMQZZPRSA-N 1 0 183.255 0.212 20 30 ACEDRO C[C@@H](C#N)CNC(=O)[C@@H]([NH3+])C(C)(C)C 54158024 168320700 /nfs/dbraw/zinc/32/07/00/168320700.db2.gz PCHWLKRBAXBDIX-JGVFFNPUSA-N 1 0 197.282 0.636 20 30 ACEDRO C[C@@H](C#N)C[NH2+][C@H]1CCOC1 70969346 168321347 /nfs/dbraw/zinc/32/13/47/168321347.db2.gz FNIKIHGXUROZRF-YUMQZZPRSA-N 1 0 154.213 0.525 20 30 ACEDRO C[C@@H](C#N)C[NH2+][C@@H]1CCOC1 70969338 168322887 /nfs/dbraw/zinc/32/28/87/168322887.db2.gz FNIKIHGXUROZRF-JGVFFNPUSA-N 1 0 154.213 0.525 20 30 ACEDRO C[C@@H](CC#N)[NH2+]C[C@@H](C)O 37871425 168332954 /nfs/dbraw/zinc/33/29/54/168332954.db2.gz VCZKBHBDBKAYKG-NKWVEPMBSA-N 1 0 142.202 0.259 20 30 ACEDRO C[C@@H](CC#N)NC(=O)[C@H]1CC[N@H+](C)C1 307054645 168333370 /nfs/dbraw/zinc/33/33/70/168333370.db2.gz XSWGGJAWNKNBGQ-IUCAKERBSA-N 1 0 195.266 0.356 20 30 ACEDRO C[C@@H](CC#N)NC(=O)[C@@H]1CC[N@H+](C)C1 307054643 168333486 /nfs/dbraw/zinc/33/34/86/168333486.db2.gz XSWGGJAWNKNBGQ-DTWKUNHWSA-N 1 0 195.266 0.356 20 30 ACEDRO C[C@@H](CC#N)[NH2+]C[C@H]1CCOC1 38094307 168333524 /nfs/dbraw/zinc/33/35/24/168333524.db2.gz QGESMIVLPCZPQK-DTWKUNHWSA-N 1 0 168.240 0.915 20 30 ACEDRO C[C@@H](CC#N)[NH2+]CCn1ccnc1 42541385 168333625 /nfs/dbraw/zinc/33/36/25/168333625.db2.gz HCKILWXIBUAVCJ-VIFPVBQESA-N 1 0 178.239 0.775 20 30 ACEDRO C[C@@H](CC#N)NC(=O)C1CC[NH2+]CC1 50392246 168333863 /nfs/dbraw/zinc/33/38/63/168333863.db2.gz KMWQDMOAOZODRO-QMMMGPOBSA-N 1 0 195.266 0.404 20 30 ACEDRO C[C@@H](CC#N)[NH2+]C[C@@H]1CCOC1 38094305 168334359 /nfs/dbraw/zinc/33/43/59/168334359.db2.gz QGESMIVLPCZPQK-IUCAKERBSA-N 1 0 168.240 0.915 20 30 ACEDRO C[C@@H](CC#N)[NH2+]CCCO 37871433 168334473 /nfs/dbraw/zinc/33/44/73/168334473.db2.gz USIMXAVRYKMYPZ-ZETCQYMHSA-N 1 0 142.202 0.261 20 30 ACEDRO C[C@@H](CC#N)[NH2+]CCn1cccn1 42540843 168334656 /nfs/dbraw/zinc/33/46/56/168334656.db2.gz CGVRCEQJHKNYMO-VIFPVBQESA-N 1 0 178.239 0.775 20 30 ACEDRO C[C@@H](CC[NH+](C)C)NC(=O)[C@@H](C)C#N 44825966 168336773 /nfs/dbraw/zinc/33/67/73/168336773.db2.gz PCKZBLOOVSGMKV-IUCAKERBSA-N 1 0 197.282 0.602 20 30 ACEDRO C[C@@H](CC[NH+](C)C)NC(=O)[C@H](C)C#N 44825968 168337415 /nfs/dbraw/zinc/33/74/15/168337415.db2.gz PCKZBLOOVSGMKV-BDAKNGLRSA-N 1 0 197.282 0.602 20 30 ACEDRO C[C@@H](C[NH3+])CS 34067156 168342872 /nfs/dbraw/zinc/34/28/72/168342872.db2.gz ZNJIPRNZAZBOBQ-BYPYZUCNSA-N 1 0 105.206 0.511 20 30 ACEDRO C[C@@H](CNC(=O)[C@H](C)C#N)[NH+](C)C 45109520 168348471 /nfs/dbraw/zinc/34/84/71/168348471.db2.gz FHTIEVGSSSNWMP-SFYZADRCSA-N 1 0 183.255 0.212 20 30 ACEDRO N#Cc1ccc(C[NH2+]CCCO)o1 135480034 343964189 /nfs/dbraw/zinc/96/41/89/343964189.db2.gz DDWNVAVAEZEENZ-UHFFFAOYSA-N 1 0 180.207 0.623 20 30 ACEDRO C[C@@H]([NH3+])C(=O)Nc1nncs1 42238514 168356644 /nfs/dbraw/zinc/35/66/44/168356644.db2.gz YNOJNJYKLMHDSD-GSVOUGTGSA-N 1 0 172.213 0.473 20 30 ACEDRO C[C@@H]([NH3+])C(=O)Nc1cccc(C#N)c1 42204942 168357447 /nfs/dbraw/zinc/35/74/47/168357447.db2.gz KNGFNAXYRGYTMN-SSDOTTSWSA-N 1 0 189.218 0.844 20 30 ACEDRO C[C@@H]([NH3+])C(C)(C)C#N 91691030 168361123 /nfs/dbraw/zinc/36/11/23/168361123.db2.gz UQSFIQSMBXEWAP-RXMQYKEDSA-N 1 0 112.176 0.883 20 30 in-vitro ACEDRO C[C@@H]([NH3+])[C@@H](C)S 32153235 168365843 /nfs/dbraw/zinc/36/58/43/168365843.db2.gz XNMFUOBRLLJWJV-QWWZWVQMSA-N 1 0 105.206 0.652 20 30 ACEDRO C[C@@H]([NH3+])c1ccc(C#N)nc1 82408864 168370696 /nfs/dbraw/zinc/37/06/96/168370696.db2.gz ZGGVGCJVSCMOAS-ZCFIWIBFSA-N 1 0 147.181 0.973 20 30 ACEDRO C[C@@H](O)C[NH2+]CCCC#N 35116686 168392920 /nfs/dbraw/zinc/39/29/20/168392920.db2.gz ZKXQGKSYBWXJBV-SSDOTTSWSA-N 1 0 142.202 0.261 20 30 ACEDRO C[C@@H](O)C[NH2+]CCCCC#N 42222850 168394683 /nfs/dbraw/zinc/39/46/83/168394683.db2.gz IHJOULBGOGHLSJ-MRVPVSSYSA-N 1 0 156.229 0.651 20 30 ACEDRO C[C@@H](O)C[NH2+]C[C@@H](C)C#N 35102075 168396452 /nfs/dbraw/zinc/39/64/52/168396452.db2.gz VKWHECROIHMFGU-NKWVEPMBSA-N 1 0 142.202 0.116 20 30 ACEDRO C[C@@H]1C[C@@H](C)C[NH+](C/C(N)=N/O)C1 58443583 168464447 /nfs/dbraw/zinc/46/44/47/168464447.db2.gz HFLWKUKZPCQROZ-HTQZYQBOSA-N 1 0 185.271 0.711 20 30 ACEDRO C[C@H](C#N)C(=O)NCCC[NH+](C)C 44811489 168507801 /nfs/dbraw/zinc/50/78/01/168507801.db2.gz BLLRIAWZRQQEOU-MRVPVSSYSA-N 1 0 183.255 0.214 20 30 ACEDRO C[C@H](C#N)CNC1CC[NH+](C)CC1 37267334 168509726 /nfs/dbraw/zinc/50/97/26/168509726.db2.gz AGVLOGUDODEOHS-SECBINFHSA-N 1 0 181.283 0.830 20 30 ACEDRO C[C@H](C[NH3+])CS 34067157 168529828 /nfs/dbraw/zinc/52/98/28/168529828.db2.gz ZNJIPRNZAZBOBQ-SCSAIBSYSA-N 1 0 105.206 0.511 20 30 ACEDRO C[C@H](O)C[NH2+]CCCCC#N 42222848 168580215 /nfs/dbraw/zinc/58/02/15/168580215.db2.gz IHJOULBGOGHLSJ-QMMMGPOBSA-N 1 0 156.229 0.651 20 30 ACEDRO CC[C@](C)(C#N)C(=O)NCC[NH+](C)C 136161322 343976264 /nfs/dbraw/zinc/97/62/64/343976264.db2.gz GGHSOTYGSKVUDF-SNVBAGLBSA-N 1 0 197.282 0.604 20 30 ACEDRO C[C@H]1C[NH2+]CC[C@@H]1S 73655455 168639459 /nfs/dbraw/zinc/63/94/59/168639459.db2.gz QJVCCHIMVYBPDV-WDSKDSINSA-N 1 0 131.244 0.914 20 30 ACEDRO Cc1noc(NC(N)=[NH2+])c1C 39123954 169001770 /nfs/dbraw/zinc/00/17/70/169001770.db2.gz GVWQCWCBBDYESD-UHFFFAOYSA-N 1 0 154.173 0.196 20 30 ACEDRO Cn1cc(C[NH2+]CCCC#N)cn1 41054954 169038051 /nfs/dbraw/zinc/03/80/51/169038051.db2.gz UXPXUSLBYRLRJG-UHFFFAOYSA-N 1 0 178.239 0.813 20 30 ACEDRO N#CCC(=O)NCC[NH+]1CCCCC1 49575521 169092425 /nfs/dbraw/zinc/09/24/25/169092425.db2.gz YZYLSFCCIBRFGT-UHFFFAOYSA-N 1 0 195.266 0.502 20 30 ACEDRO N#CCC(=O)NCC[NH+]1CCCC1 54134178 169093371 /nfs/dbraw/zinc/09/33/71/169093371.db2.gz QEMVEDNZEAIHCR-UHFFFAOYSA-N 1 0 181.239 0.112 20 30 ACEDRO N#CCCNC(=O)C[NH2+]CC1CC1 20037545 169094145 /nfs/dbraw/zinc/09/41/45/169094145.db2.gz ODMOGDFBLOBNLD-UHFFFAOYSA-N 1 0 181.239 0.016 20 30 ACEDRO N#CCCn1cc(C[NH3+])cn1 36984754 169094751 /nfs/dbraw/zinc/09/47/51/169094751.db2.gz SLPAAMLSFMZRCV-UHFFFAOYSA-N 1 0 150.185 0.255 20 30 ACEDRO N#CCCSc1nc(N)cc(N)[nH+]1 40414833 169095022 /nfs/dbraw/zinc/09/50/22/169095022.db2.gz UIMZWULPFBEQMS-UHFFFAOYSA-N 1 0 195.251 0.647 20 30 ACEDRO N#CCSC(N)=[NH2+] 5112697 169101081 /nfs/dbraw/zinc/10/10/81/169101081.db2.gz OTRRKMLWFXJTKO-UHFFFAOYSA-N 1 0 115.161 0.137 20 30 ACEDRO N#C[C@@H]1CCCC[NH2+]C1 34071184 169108046 /nfs/dbraw/zinc/10/80/46/169108046.db2.gz YKRBJQIVGGURGD-ZETCQYMHSA-N 1 0 124.187 0.900 20 30 ACEDRO N#C[C@@H]1CN2CCCC[C@H]2CN1 238856006 169108913 /nfs/dbraw/zinc/10/89/13/169108913.db2.gz UORUBVPFBOXVPV-BDAKNGLRSA-N 1 0 165.240 0.336 20 30 ACEDRO N#C[C@@H]1CN2CCCC[C@@H]2CN1 238856010 169109059 /nfs/dbraw/zinc/10/90/59/169109059.db2.gz UORUBVPFBOXVPV-RKDXNWHRSA-N 1 0 165.240 0.336 20 30 ACEDRO N#C[C@H]1CCCC[NH2+]C1 34071185 169111916 /nfs/dbraw/zinc/11/19/16/169111916.db2.gz YKRBJQIVGGURGD-SSDOTTSWSA-N 1 0 124.187 0.900 20 30 ACEDRO N#Cc1ccc(C(=O)NCC[NH3+])cc1 22170668 169119570 /nfs/dbraw/zinc/11/95/70/169119570.db2.gz TYICFMRRICBNNF-UHFFFAOYSA-N 1 0 189.218 0.247 20 30 ACEDRO N#Cc1ccc(CC[NH3+])cn1 95761277 169120066 /nfs/dbraw/zinc/12/00/66/169120066.db2.gz KJCJIYNETMHGMZ-UHFFFAOYSA-N 1 0 147.181 0.454 20 30 ACEDRO N#Cc1ccc(C[NH2+]CC(N)=O)cc1 97922809 169120940 /nfs/dbraw/zinc/12/09/40/169120940.db2.gz ZCZFQJUOKRQSNV-UHFFFAOYSA-N 1 0 189.218 0.133 20 30 ACEDRO N#Cc1ccc(C[NH2+]CCO)c(F)c1 35120048 169121334 /nfs/dbraw/zinc/12/13/34/169121334.db2.gz WTTLWIPMMKEOLS-UHFFFAOYSA-N 1 0 194.209 0.779 20 30 ACEDRO N#Cc1ccc(CNC(N)=[NH2+])cc1 52019171 169122402 /nfs/dbraw/zinc/12/24/02/169122402.db2.gz CTCIAPXQUPHLGB-UHFFFAOYSA-N 1 0 174.207 0.541 20 30 ACEDRO N#Cc1ccc(N[C@H]2CC[NH2+]C2)nc1 52093899 169122941 /nfs/dbraw/zinc/12/29/41/169122941.db2.gz XAPNZLCUISOJFP-VIFPVBQESA-N 1 0 188.234 0.727 20 30 ACEDRO N#Cc1ccc(N[C@@H]2CC[NH2+]C2)nc1 52093898 169122974 /nfs/dbraw/zinc/12/29/74/169122974.db2.gz XAPNZLCUISOJFP-SECBINFHSA-N 1 0 188.234 0.727 20 30 ACEDRO N#Cc1cccc(NC(=O)CC[NH3+])c1 11755280 169123675 /nfs/dbraw/zinc/12/36/75/169123675.db2.gz SLZARDGDKNONSQ-UHFFFAOYSA-N 1 0 189.218 0.846 20 30 ACEDRO N#Cc1cccc(C#N)[n+]1F 98178448 169124017 /nfs/dbraw/zinc/12/40/17/169124017.db2.gz NTJRHVYGEMUWBT-UHFFFAOYSA-N 1 0 148.120 0.450 20 30 ACEDRO N#Cc1cccc(C(=O)NCC[NH3+])c1 19397844 169124328 /nfs/dbraw/zinc/12/43/28/169124328.db2.gz RMNIQCFROJGPMJ-UHFFFAOYSA-N 1 0 189.218 0.247 20 30 ACEDRO N#Cc1cccc([C@H]([NH3+])CO)c1 72197244 169124840 /nfs/dbraw/zinc/12/48/40/169124840.db2.gz ADGAUJQHSWIQIF-SECBINFHSA-N 1 0 162.192 0.550 20 30 ACEDRO N#Cc1ccnc(OC2C[NH2+]C2)c1 62810183 169126360 /nfs/dbraw/zinc/12/63/60/169126360.db2.gz LUKFDOPNAWDHPX-UHFFFAOYSA-N 1 0 175.191 0.304 20 30 ACEDRO N#Cc1ccnc(N2CC[C@@H]([NH3+])C2)c1 45949054 169126394 /nfs/dbraw/zinc/12/63/94/169126394.db2.gz RPWVFWOSZBMDHE-SECBINFHSA-N 1 0 188.234 0.491 20 30 ACEDRO N#Cc1ccnc(C[NH3+])c1 95642407 169126639 /nfs/dbraw/zinc/12/66/39/169126639.db2.gz SNQWSUCAILJFNM-UHFFFAOYSA-N 1 0 133.154 0.412 20 30 in-vitro ACEDRO 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/nfs/dbraw/zinc/29/14/88/343291488.db2.gz YKBDRGGTINUVMP-UHFFFAOYSA-N 1 0 141.214 0.324 20 30 ACEDRO CC#CC[N@@H+](C)CCC(=O)OCC 51666321 343291553 /nfs/dbraw/zinc/29/15/53/343291553.db2.gz LKBFLDKNHDYLRC-UHFFFAOYSA-N 1 0 183.251 0.895 20 30 ACEDRO N#CCCCC[N@H+]1CC[C@@H](CO)C1 51887432 343294890 /nfs/dbraw/zinc/29/48/90/343294890.db2.gz GGFCJFJAXHZROE-SNVBAGLBSA-N 1 0 182.267 0.994 20 30 ACEDRO C#CCC[N@H+]1CC[C@@H](CO)C1 51887731 343295052 /nfs/dbraw/zinc/29/50/52/343295052.db2.gz JXGYKIVHZXHMCD-SECBINFHSA-N 1 0 153.225 0.324 20 30 ACEDRO C#CCC[N@H+]1CC[C@H](CO)C1 51887730 343295195 /nfs/dbraw/zinc/29/51/95/343295195.db2.gz JXGYKIVHZXHMCD-VIFPVBQESA-N 1 0 153.225 0.324 20 30 ACEDRO N#CCCCC[N@H+]1CC[C@H](CO)C1 51887433 343295250 /nfs/dbraw/zinc/29/52/50/343295250.db2.gz GGFCJFJAXHZROE-JTQLQIEISA-N 1 0 182.267 0.994 20 30 ACEDRO CC[C@@H](CC#N)[NH2+]CCOCCO 52925145 343311947 /nfs/dbraw/zinc/31/19/47/343311947.db2.gz UYXDKQOVJVGPBA-VIFPVBQESA-N 1 0 186.255 0.277 20 30 ACEDRO CC[C@H](CC#N)[NH2+]CCOCCO 52925146 343312033 /nfs/dbraw/zinc/31/20/33/343312033.db2.gz UYXDKQOVJVGPBA-SECBINFHSA-N 1 0 186.255 0.277 20 30 ACEDRO C[C@H](C#N)C(=O)NCC[NH+]1CCCC1 54134206 343318113 /nfs/dbraw/zinc/31/81/13/343318113.db2.gz KZZDPTNJPFTWKC-SECBINFHSA-N 1 0 195.266 0.358 20 30 ACEDRO C[NH+](C)CCNc1nccnc1C#N 54376954 343322800 /nfs/dbraw/zinc/32/28/00/343322800.db2.gz XICRJQOCGPNNPK-UHFFFAOYSA-N 1 0 191.238 0.322 20 30 ACEDRO C[NH2+]CCCc1cnn(CCC#N)c1 54680016 343327248 /nfs/dbraw/zinc/32/72/48/343327248.db2.gz DNCDTESXYFAZFO-UHFFFAOYSA-N 1 0 192.266 0.949 20 30 ACEDRO C[C@H]1C[C@H](C)C[NH+](C/C(N)=N/O)C1 58443579 343339411 /nfs/dbraw/zinc/33/94/11/343339411.db2.gz HFLWKUKZPCQROZ-YUMQZZPRSA-N 1 0 185.271 0.711 20 30 ACEDRO C[C@H]1C[C@@H](C)C[N@H+](C/C(N)=N/O)C1 58443577 343339505 /nfs/dbraw/zinc/33/95/05/343339505.db2.gz HFLWKUKZPCQROZ-OCAPTIKFSA-N 1 0 185.271 0.711 20 30 ACEDRO CC1CC[NH+](C/C(N)=N/O)CC1 58443585 343339746 /nfs/dbraw/zinc/33/97/46/343339746.db2.gz DBBRRHLPTHXQNN-UHFFFAOYSA-N 1 0 171.244 0.465 20 30 ACEDRO CN(CCC#N)CC[NH+]1CCCC1 59015712 343341810 /nfs/dbraw/zinc/34/18/10/343341810.db2.gz XLTJDDMHMHLHJJ-UHFFFAOYSA-N 1 0 181.283 0.928 20 30 ACEDRO C#CC[N@@H+](C)CCCOC 59487517 343345050 /nfs/dbraw/zinc/34/50/50/343345050.db2.gz SYCRJAWNSKMFKQ-UHFFFAOYSA-N 1 0 141.214 0.588 20 30 ACEDRO NC(=[NH2+])NCC1(c2ccccc2)CC1 59846564 343348221 /nfs/dbraw/zinc/34/82/21/343348221.db2.gz KECLWZQPYBZSIL-UHFFFAOYSA-N 1 0 189.262 0.992 20 30 ACEDRO C=C(C)C(=O)[C@H]1C[NH2+]CCO1 59915074 343348472 /nfs/dbraw/zinc/34/84/72/343348472.db2.gz AMWXTOWDYBKJBZ-SSDOTTSWSA-N 1 0 155.197 0.120 20 30 ACEDRO C=C(C)C(=O)[C@@H]1C[NH2+]CCO1 59915067 343348566 /nfs/dbraw/zinc/34/85/66/343348566.db2.gz AMWXTOWDYBKJBZ-ZETCQYMHSA-N 1 0 155.197 0.120 20 30 ACEDRO C[NH+](C)CCNc1cccc(C#N)n1 60023671 343349613 /nfs/dbraw/zinc/34/96/13/343349613.db2.gz OUODHFARFUMQAI-UHFFFAOYSA-N 1 0 190.250 0.927 20 30 ACEDRO N#Cc1ncn(CC[NH+]2CCCC2)n1 60060229 343350130 /nfs/dbraw/zinc/35/01/30/343350130.db2.gz WNCJJDFSYMHBHM-UHFFFAOYSA-N 1 0 191.238 0.246 20 30 ACEDRO COCC[N@H+](C)CCNCCC#N 61379051 343356351 /nfs/dbraw/zinc/35/63/51/343356351.db2.gz PROJTZOOPZIOPE-UHFFFAOYSA-N 1 0 185.271 0.068 20 30 ACEDRO C[NH+](C)CCNc1ccnc(C#N)c1 61811559 343364072 /nfs/dbraw/zinc/36/40/72/343364072.db2.gz IXYXBPUEOJTULK-UHFFFAOYSA-N 1 0 190.250 0.927 20 30 ACEDRO CC[NH+](CC)CCn1cnc(C#N)n1 61842799 343364983 /nfs/dbraw/zinc/36/49/83/343364983.db2.gz JITYZTFKKCPBDG-UHFFFAOYSA-N 1 0 193.254 0.492 20 30 ACEDRO N#CCN1CC[C@H]([NH+]2CCCC2)C1 61858177 343365798 /nfs/dbraw/zinc/36/57/98/343365798.db2.gz RXAUNUMKZOMKED-JTQLQIEISA-N 1 0 179.267 0.680 20 30 ACEDRO N#CCN1CC[C@@H]([NH+]2CCCC2)C1 61858176 343365855 /nfs/dbraw/zinc/36/58/55/343365855.db2.gz RXAUNUMKZOMKED-SNVBAGLBSA-N 1 0 179.267 0.680 20 30 ACEDRO C[N@H+](CCNCCC#N)C1CC1 62010010 343369166 /nfs/dbraw/zinc/36/91/66/343369166.db2.gz LJEIUJHMEZCOBA-UHFFFAOYSA-N 1 0 167.256 0.584 20 30 ACEDRO C[N@H+](CCNC(=O)CC#N)C1CC1 62010355 343369270 /nfs/dbraw/zinc/36/92/70/343369270.db2.gz BDYSTSTZKYXSRP-UHFFFAOYSA-N 1 0 181.239 0.110 20 30 ACEDRO C[C@H](C#N)C(=O)NCC[N@H+](C)C1CC1 62010371 343369304 /nfs/dbraw/zinc/36/93/04/343369304.db2.gz MJEUAUHFIPWLQF-MRVPVSSYSA-N 1 0 195.266 0.356 20 30 ACEDRO C[C@@H](C#N)C(=O)NCC[N@H+](C)C1CC1 62010370 343369519 /nfs/dbraw/zinc/36/95/19/343369519.db2.gz MJEUAUHFIPWLQF-QMMMGPOBSA-N 1 0 195.266 0.356 20 30 ACEDRO N#CCC(=O)NCCC[NH+]1CCCC1 62079244 343370593 /nfs/dbraw/zinc/37/05/93/343370593.db2.gz SGEMSFMOJBIHEX-UHFFFAOYSA-N 1 0 195.266 0.502 20 30 ACEDRO C=C(Cl)COC1C[NH2+]C1 62809830 343380854 /nfs/dbraw/zinc/38/08/54/343380854.db2.gz ZPQJCNJCHSQHPT-UHFFFAOYSA-N 1 0 147.605 0.727 20 30 ACEDRO CC[C@H](C#N)OC1C[NH2+]C1 62809972 343381057 /nfs/dbraw/zinc/38/10/57/343381057.db2.gz VKBQDPYKPDRLIS-ZCFIWIBFSA-N 1 0 140.186 0.277 20 30 ACEDRO C=C[C@@H](C)OC1C[NH2+]C1 62809944 343381075 /nfs/dbraw/zinc/38/10/75/343381075.db2.gz ZVDXOQUOPSKBLF-ZCFIWIBFSA-N 1 0 127.187 0.549 20 30 ACEDRO CC[C@@H](C#N)OC1C[NH2+]C1 62809971 343381089 /nfs/dbraw/zinc/38/10/89/343381089.db2.gz VKBQDPYKPDRLIS-LURJTMIESA-N 1 0 140.186 0.277 20 30 ACEDRO C=C[C@H](C)OC1C[NH2+]C1 62809943 343381156 /nfs/dbraw/zinc/38/11/56/343381156.db2.gz ZVDXOQUOPSKBLF-LURJTMIESA-N 1 0 127.187 0.549 20 30 ACEDRO N#Cc1ncccc1COC1C[NH2+]C1 62809940 343381173 /nfs/dbraw/zinc/38/11/73/343381173.db2.gz LCYKFVCBTZDKGC-UHFFFAOYSA-N 1 0 189.218 0.442 20 30 ACEDRO C=C(Br)COC1C[NH2+]C1 62809921 343381199 /nfs/dbraw/zinc/38/11/99/343381199.db2.gz QBFSZFWIYVZJAZ-UHFFFAOYSA-N 1 0 192.056 0.883 20 30 ACEDRO C#CCNC(=O)[C@@]1(CC)CC[NH2+]C1 62889738 343384608 /nfs/dbraw/zinc/38/46/08/343384608.db2.gz DGOAQORXSCCZMS-JTQLQIEISA-N 1 0 180.251 0.126 20 30 ACEDRO C#CCNC(=O)[C@]1(CC)CC[NH2+]C1 62889739 343384733 /nfs/dbraw/zinc/38/47/33/343384733.db2.gz DGOAQORXSCCZMS-SNVBAGLBSA-N 1 0 180.251 0.126 20 30 ACEDRO CC[NH+](CC)[C@@H]1CCN(CC#N)C1 62979860 343389389 /nfs/dbraw/zinc/38/93/89/343389389.db2.gz YGLOKBDGIFCWTP-SNVBAGLBSA-N 1 0 181.283 0.926 20 30 ACEDRO CC[NH+](CC)[C@H]1CCN(CC#N)C1 62979861 343389438 /nfs/dbraw/zinc/38/94/38/343389438.db2.gz YGLOKBDGIFCWTP-JTQLQIEISA-N 1 0 181.283 0.926 20 30 ACEDRO CN(CC#N)CC[NH+]1CCCC1 63051918 343398623 /nfs/dbraw/zinc/39/86/23/343398623.db2.gz XUSXGEKRRPLCFJ-UHFFFAOYSA-N 1 0 167.256 0.538 20 30 ACEDRO CN(CC[NH+]1CCCC1)C(=O)CC#N 63052997 343399214 /nfs/dbraw/zinc/39/92/14/343399214.db2.gz FFQVZRXBTWBWKG-UHFFFAOYSA-N 1 0 195.266 0.454 20 30 ACEDRO C[NH2+]CCC(=O)N(C)[C@H](C)CC#N 63093068 343401352 /nfs/dbraw/zinc/40/13/52/343401352.db2.gz MOFZPSMNUSEOIW-MRVPVSSYSA-N 1 0 183.255 0.356 20 30 ACEDRO C[C@H]([NH3+])C(=O)N(C)[C@@H](C)CC#N 63092949 343401364 /nfs/dbraw/zinc/40/13/64/343401364.db2.gz MCYUQBHOBGVLQV-BQBZGAKWSA-N 1 0 169.228 0.094 20 30 ACEDRO C[C@H](CC#N)[N@H+](C)CCCCO 63087620 343401375 /nfs/dbraw/zinc/40/13/75/343401375.db2.gz PQYIGXXKUWWFRJ-SECBINFHSA-N 1 0 170.256 0.993 20 30 ACEDRO C[C@H](CC#N)N(C)C(=O)[C@H]1CCC[NH2+]1 63093140 343401407 /nfs/dbraw/zinc/40/14/07/343401407.db2.gz UNERETMPLBJPDO-RKDXNWHRSA-N 1 0 195.266 0.499 20 30 ACEDRO C[C@@H]([NH3+])C(=O)N(C)[C@H](C)CC#N 63093072 343401412 /nfs/dbraw/zinc/40/14/12/343401412.db2.gz MCYUQBHOBGVLQV-RNFRBKRXSA-N 1 0 169.228 0.094 20 30 ACEDRO C[C@@H](CC#N)N(C)C(=O)CCC[NH3+] 63093257 343401419 /nfs/dbraw/zinc/40/14/19/343401419.db2.gz VMVDJGOEHVWGRT-QMMMGPOBSA-N 1 0 183.255 0.486 20 30 ACEDRO C[C@@H](CC#N)N(C)C(=O)[C@@H](C)[NH3+] 63093071 343401440 /nfs/dbraw/zinc/40/14/40/343401440.db2.gz MCYUQBHOBGVLQV-NKWVEPMBSA-N 1 0 169.228 0.094 20 30 ACEDRO C[C@@H](CC#N)N(C)C(=O)CC[NH3+] 63093218 343401448 /nfs/dbraw/zinc/40/14/48/343401448.db2.gz OXITZNVLHSCPAB-ZETCQYMHSA-N 1 0 169.228 0.096 20 30 ACEDRO C[NH2+]CCC(=O)N(C)[C@@H](C)CC#N 63093066 343401472 /nfs/dbraw/zinc/40/14/72/343401472.db2.gz MOFZPSMNUSEOIW-QMMMGPOBSA-N 1 0 183.255 0.356 20 30 ACEDRO C[C@H](CC#N)N(C)C(=O)CCC[NH3+] 63093259 343401475 /nfs/dbraw/zinc/40/14/75/343401475.db2.gz VMVDJGOEHVWGRT-MRVPVSSYSA-N 1 0 183.255 0.486 20 30 ACEDRO C[C@H]([NH3+])C(=O)N(C)[C@H](C)CC#N 63092951 343401549 /nfs/dbraw/zinc/40/15/49/343401549.db2.gz MCYUQBHOBGVLQV-RQJHMYQMSA-N 1 0 169.228 0.094 20 30 ACEDRO C[C@H](CC#N)N(C)C(=O)CC[NH3+] 63093220 343401615 /nfs/dbraw/zinc/40/16/15/343401615.db2.gz OXITZNVLHSCPAB-SSDOTTSWSA-N 1 0 169.228 0.096 20 30 ACEDRO CC[C@@H]([NH3+])C(=O)N(C)[C@@H](C)CC#N 63093380 343401790 /nfs/dbraw/zinc/40/17/90/343401790.db2.gz NUPHJEHJQNIYIP-JGVFFNPUSA-N 1 0 183.255 0.484 20 30 ACEDRO C[NH2+]CCCC(=O)N(C)[C@H](C)CC#N 63093405 343401799 /nfs/dbraw/zinc/40/17/99/343401799.db2.gz DTIRJDFPWYJHFR-SECBINFHSA-N 1 0 197.282 0.747 20 30 ACEDRO C[C@H](C[NH3+])C(=O)N(C)[C@H](C)CC#N 63093367 343401838 /nfs/dbraw/zinc/40/18/38/343401838.db2.gz BTHMKAMRORTUNH-HTQZYQBOSA-N 1 0 183.255 0.342 20 30 ACEDRO C[NH2+][C@@H](C)C(=O)N(C)[C@@H](C)CC#N 63093450 343401860 /nfs/dbraw/zinc/40/18/60/343401860.db2.gz ADNUVTCDTWPYCI-YUMQZZPRSA-N 1 0 183.255 0.355 20 30 ACEDRO CC[C@@H]([NH3+])C(=O)N(C)[C@H](C)CC#N 63093385 343401869 /nfs/dbraw/zinc/40/18/69/343401869.db2.gz NUPHJEHJQNIYIP-HTQZYQBOSA-N 1 0 183.255 0.484 20 30 ACEDRO CC(C)[NH2+]CC(=O)N(C)[C@H](C)CC#N 63093388 343401887 /nfs/dbraw/zinc/40/18/87/343401887.db2.gz MAQXSHJNWUJKSB-SECBINFHSA-N 1 0 197.282 0.745 20 30 ACEDRO C[C@H]([NH3+])CC(=O)N(C)[C@H](C)CC#N 63093415 343401903 /nfs/dbraw/zinc/40/19/03/343401903.db2.gz WJDIEKNWMDAUAX-JGVFFNPUSA-N 1 0 183.255 0.484 20 30 ACEDRO C[C@@H](CC#N)N(C)C(=O)[C@H](C)C[NH3+] 63093365 343401907 /nfs/dbraw/zinc/40/19/07/343401907.db2.gz BTHMKAMRORTUNH-SFYZADRCSA-N 1 0 183.255 0.342 20 30 ACEDRO C[C@@H](CC#N)N(C)C(=O)C[NH2+]C1CC1 63093391 343401946 /nfs/dbraw/zinc/40/19/46/343401946.db2.gz XONNPFRMQYVDIJ-QMMMGPOBSA-N 1 0 195.266 0.499 20 30 ACEDRO C[C@H]([NH3+])CC(=O)N(C)[C@@H](C)CC#N 63093413 343401964 /nfs/dbraw/zinc/40/19/64/343401964.db2.gz WJDIEKNWMDAUAX-YUMQZZPRSA-N 1 0 183.255 0.484 20 30 ACEDRO C[NH2+][C@@H](C)C(=O)N(C)[C@H](C)CC#N 63093451 343401989 /nfs/dbraw/zinc/40/19/89/343401989.db2.gz ADNUVTCDTWPYCI-SFYZADRCSA-N 1 0 183.255 0.355 20 30 ACEDRO C[C@@H](C[NH3+])C(=O)N(C)[C@H](C)CC#N 63093363 343401995 /nfs/dbraw/zinc/40/19/95/343401995.db2.gz BTHMKAMRORTUNH-JGVFFNPUSA-N 1 0 183.255 0.342 20 30 ACEDRO C[C@@H](C[NH3+])C(=O)N(C)[C@@H](C)CC#N 63093360 343401997 /nfs/dbraw/zinc/40/19/97/343401997.db2.gz BTHMKAMRORTUNH-YUMQZZPRSA-N 1 0 183.255 0.342 20 30 ACEDRO C[NH2+]CCCC(=O)N(C)[C@@H](C)CC#N 63093403 343402008 /nfs/dbraw/zinc/40/20/08/343402008.db2.gz DTIRJDFPWYJHFR-VIFPVBQESA-N 1 0 197.282 0.747 20 30 ACEDRO C[C@H](CC#N)N(C)C(=O)C[NH2+]C1CC1 63093394 343402011 /nfs/dbraw/zinc/40/20/11/343402011.db2.gz XONNPFRMQYVDIJ-MRVPVSSYSA-N 1 0 195.266 0.499 20 30 ACEDRO CC[C@H]([NH3+])C(=O)N(C)[C@@H](C)CC#N 63093378 343402019 /nfs/dbraw/zinc/40/20/19/343402019.db2.gz NUPHJEHJQNIYIP-YUMQZZPRSA-N 1 0 183.255 0.484 20 30 ACEDRO C[C@@H]([NH3+])CC(=O)N(C)[C@H](C)CC#N 63093411 343402031 /nfs/dbraw/zinc/40/20/31/343402031.db2.gz WJDIEKNWMDAUAX-HTQZYQBOSA-N 1 0 183.255 0.484 20 30 ACEDRO CC(C)[NH2+]CC(=O)N(C)[C@@H](C)CC#N 63093386 343402072 /nfs/dbraw/zinc/40/20/72/343402072.db2.gz MAQXSHJNWUJKSB-VIFPVBQESA-N 1 0 197.282 0.745 20 30 ACEDRO C[C@@H](CC#N)N(C)C(=O)C[C@@H](C)[NH3+] 63093408 343402075 /nfs/dbraw/zinc/40/20/75/343402075.db2.gz WJDIEKNWMDAUAX-SFYZADRCSA-N 1 0 183.255 0.484 20 30 ACEDRO C=CCCC(=O)NCC[C@H](C)[NH3+] 63170000 343403300 /nfs/dbraw/zinc/40/33/00/343403300.db2.gz KVMZNDVXTDTLAG-QMMMGPOBSA-N 1 0 170.256 0.806 20 30 ACEDRO C=CCN(CC=C)C(=O)C[NH+](C)C 66108595 343409000 /nfs/dbraw/zinc/40/90/00/343409000.db2.gz ZPHZQMRSVVSLNN-UHFFFAOYSA-N 1 0 182.267 0.749 20 30 ACEDRO C=CCNC(=O)C[NH2+]C[C@@H]1CCCO1 66214048 343409278 /nfs/dbraw/zinc/40/92/78/343409278.db2.gz VDUMDZBVJRGFEF-VIFPVBQESA-N 1 0 198.266 0.057 20 30 ACEDRO C=CCNC(=O)C[NH2+]C[C@H]1CCCO1 66214049 343409588 /nfs/dbraw/zinc/40/95/88/343409588.db2.gz VDUMDZBVJRGFEF-SECBINFHSA-N 1 0 198.266 0.057 20 30 ACEDRO Cc1csc(C#CC[NH3+])n1 68576123 343411724 /nfs/dbraw/zinc/41/17/24/343411724.db2.gz VOIJURIKGKOMKG-UHFFFAOYSA-N 1 0 152.222 0.762 20 30 ACEDRO C#CC[NH2+][C@@H]1CCCOC1 69606516 343426245 /nfs/dbraw/zinc/42/62/45/343426245.db2.gz YWVLPVGZNLGCTE-MRVPVSSYSA-N 1 0 139.198 0.388 20 30 ACEDRO C#CC[NH2+][C@H]1CCCOC1 69606517 343426421 /nfs/dbraw/zinc/42/64/21/343426421.db2.gz YWVLPVGZNLGCTE-QMMMGPOBSA-N 1 0 139.198 0.388 20 30 ACEDRO [NH3+][C@@H]1CCC[C@@H](C(=O)NO)C1 69635422 343429132 /nfs/dbraw/zinc/42/91/32/343429132.db2.gz LJJWLTSOZCNPSF-PHDIDXHHSA-N 1 0 158.201 0.009 20 30 ACEDRO C=CCNC(=O)CCCC[NH3+] 69732837 343438799 /nfs/dbraw/zinc/43/87/99/343438799.db2.gz CQVDVXGFVOSLEU-UHFFFAOYSA-N 1 0 156.229 0.418 20 30 ACEDRO C[C@H](CC#N)N(C)C(=O)CCCC[NH3+] 69734354 343438909 /nfs/dbraw/zinc/43/89/09/343438909.db2.gz NAQUDXXCVBGFQJ-SECBINFHSA-N 1 0 197.282 0.876 20 30 ACEDRO C[C@@H](CC#N)N(C)C(=O)CCCC[NH3+] 69734352 343439038 /nfs/dbraw/zinc/43/90/38/343439038.db2.gz NAQUDXXCVBGFQJ-VIFPVBQESA-N 1 0 197.282 0.876 20 30 ACEDRO C#CCC[NH2+][C@H]1CCOC1 69767771 343440381 /nfs/dbraw/zinc/44/03/81/343440381.db2.gz HSOUUBFTXKAJSM-QMMMGPOBSA-N 1 0 139.198 0.388 20 30 ACEDRO C#CCC[NH2+][C@@H]1CCOC1 69767769 343440580 /nfs/dbraw/zinc/44/05/80/343440580.db2.gz HSOUUBFTXKAJSM-MRVPVSSYSA-N 1 0 139.198 0.388 20 30 ACEDRO C#CCC[NH2+]C[C@@H](O)CC 69769514 343440891 /nfs/dbraw/zinc/44/08/91/343440891.db2.gz PCYFDLPZZGGGKO-QMMMGPOBSA-N 1 0 141.214 0.370 20 30 ACEDRO C#CCCNC(=[NH2+])NC(C)(C)C 69791472 343441191 /nfs/dbraw/zinc/44/11/91/343441191.db2.gz VGHJASDWQAYIPW-UHFFFAOYSA-N 1 0 167.256 0.922 20 30 ACEDRO C#CCCNC(=[NH2+])NC(C)C 69791458 343441211 /nfs/dbraw/zinc/44/12/11/343441211.db2.gz RIIHFIOYLPQOON-UHFFFAOYSA-N 1 0 153.229 0.532 20 30 ACEDRO C#CCNC(=O)[C@H]1CC12CC[NH2+]CC2 69792164 343441865 /nfs/dbraw/zinc/44/18/65/343441865.db2.gz CCKOZJOYDVBUPP-SECBINFHSA-N 1 0 192.262 0.126 20 30 ACEDRO C#CCNC(=O)[C@@H]1CC12CC[NH2+]CC2 69792162 343441936 /nfs/dbraw/zinc/44/19/36/343441936.db2.gz CCKOZJOYDVBUPP-VIFPVBQESA-N 1 0 192.262 0.126 20 30 ACEDRO C#CCC[N@H+]1CCCC[C@H]1C(N)=O 70159413 343475548 /nfs/dbraw/zinc/47/55/48/343475548.db2.gz HNTBKBIYUFHGCS-VIFPVBQESA-N 1 0 180.251 0.350 20 30 ACEDRO C#CCC[N@H+]1CCCC[C@@H]1C(N)=O 70159412 343475759 /nfs/dbraw/zinc/47/57/59/343475759.db2.gz HNTBKBIYUFHGCS-SECBINFHSA-N 1 0 180.251 0.350 20 30 ACEDRO N/C(C[NH2+]C1CCCC1)=N\O 70199663 343478392 /nfs/dbraw/zinc/47/83/92/343478392.db2.gz UPPNNLIIQXDNBF-UHFFFAOYSA-N 1 0 157.217 0.265 20 30 ACEDRO C[N@@H+]1CCCC[C@H]1/C(N)=N/O 70211382 343478718 /nfs/dbraw/zinc/47/87/18/343478718.db2.gz DCDZOXABWPEYBT-LURJTMIESA-N 1 0 157.217 0.217 20 30 ACEDRO C[N@@H+]1CCCC[C@@H]1/C(N)=N/O 70211381 343478867 /nfs/dbraw/zinc/47/88/67/343478867.db2.gz DCDZOXABWPEYBT-ZCFIWIBFSA-N 1 0 157.217 0.217 20 30 ACEDRO N#CC1CC[NH+](CCCO)CC1 70212626 343479279 /nfs/dbraw/zinc/47/92/79/343479279.db2.gz ASVVYTAUVZKYMH-UHFFFAOYSA-N 1 0 168.240 0.604 20 30 ACEDRO N/C(=N/O)C1([NH3+])CCCC1 70286916 343486663 /nfs/dbraw/zinc/48/66/63/343486663.db2.gz TXIFWNZLQVCPGW-UHFFFAOYSA-N 1 0 143.190 0.004 20 30 ACEDRO C#CCN1CC[NH+](CC(C)(C)O)CC1 70557905 343489487 /nfs/dbraw/zinc/48/94/87/343489487.db2.gz NBVLODVHXCTFLM-UHFFFAOYSA-N 1 0 196.294 0.008 20 30 ACEDRO CC[C@H](CC#N)[NH2+]C[C@H](O)COC 70590365 343498468 /nfs/dbraw/zinc/49/84/68/343498468.db2.gz DERCAQVFACHYIE-BDAKNGLRSA-N 1 0 186.255 0.276 20 30 ACEDRO CC[C@@H](CC#N)[NH2+]C[C@H](O)COC 70590364 343498504 /nfs/dbraw/zinc/49/85/04/343498504.db2.gz DERCAQVFACHYIE-IUCAKERBSA-N 1 0 186.255 0.276 20 30 ACEDRO CC[C@H](CC#N)[NH2+]C[C@@H](O)COC 70590367 343498613 /nfs/dbraw/zinc/49/86/13/343498613.db2.gz DERCAQVFACHYIE-RKDXNWHRSA-N 1 0 186.255 0.276 20 30 ACEDRO CC[C@@H](CC#N)[NH2+]C[C@@H](O)COC 70590366 343498759 /nfs/dbraw/zinc/49/87/59/343498759.db2.gz DERCAQVFACHYIE-DTWKUNHWSA-N 1 0 186.255 0.276 20 30 ACEDRO C=CCCC[NH2+]C[C@@H](C)O 70591601 343499173 /nfs/dbraw/zinc/49/91/73/343499173.db2.gz RQENGPSONJKDBE-MRVPVSSYSA-N 1 0 143.230 0.923 20 30 ACEDRO C=CCCC[NH2+]C[C@H](C)O 70591600 343499292 /nfs/dbraw/zinc/49/92/92/343499292.db2.gz RQENGPSONJKDBE-QMMMGPOBSA-N 1 0 143.230 0.923 20 30 ACEDRO C=CCCOC1C[NH2+]C1 70592937 343499498 /nfs/dbraw/zinc/49/94/98/343499498.db2.gz HTWXFXCGWXQSJR-UHFFFAOYSA-N 1 0 127.187 0.551 20 30 ACEDRO C=CCCC[NH+](CCO)CCO 70595445 343499946 /nfs/dbraw/zinc/49/99/46/343499946.db2.gz SVRVLHVVUPDCGW-UHFFFAOYSA-N 1 0 173.256 0.239 20 30 ACEDRO C=CCCC[NH+]1CCN(CCO)CC1 70595447 343500027 /nfs/dbraw/zinc/50/00/27/343500027.db2.gz JSZRJMMMDYCRGW-UHFFFAOYSA-N 1 0 198.310 0.563 20 30 ACEDRO C=CCC[NH+]1CCN(CCO)CC1 70595448 343500383 /nfs/dbraw/zinc/50/03/83/343500383.db2.gz FPFDJRVKOUYZEC-UHFFFAOYSA-N 1 0 184.283 0.172 20 30 ACEDRO C=CCC[N@@H+](C)C[C@H](C)O 70595501 343500513 /nfs/dbraw/zinc/50/05/13/343500513.db2.gz QFRXLHNPATZEOY-QMMMGPOBSA-N 1 0 143.230 0.875 20 30 ACEDRO C=CCC[N@H+]1CC[C@H](CO)C1 70595505 343500642 /nfs/dbraw/zinc/50/06/42/343500642.db2.gz YAUNHZUDSHRIEL-VIFPVBQESA-N 1 0 155.241 0.877 20 30 ACEDRO C=CCC[N@H+]1CC[C@@H](CO)C1 70595506 343500653 /nfs/dbraw/zinc/50/06/53/343500653.db2.gz YAUNHZUDSHRIEL-SECBINFHSA-N 1 0 155.241 0.877 20 30 ACEDRO C=CCC[N@H+](CC)CCO 70595476 343500812 /nfs/dbraw/zinc/50/08/12/343500812.db2.gz YQPXTZPTSAIMHG-UHFFFAOYSA-N 1 0 143.230 0.877 20 30 ACEDRO C=CCC[N@@H+](C)C[C@@H](C)O 70595502 343500872 /nfs/dbraw/zinc/50/08/72/343500872.db2.gz QFRXLHNPATZEOY-MRVPVSSYSA-N 1 0 143.230 0.875 20 30 ACEDRO N/C(=N\O)c1ccc(C[NH3+])c(F)c1 70603415 343501890 /nfs/dbraw/zinc/50/18/90/343501890.db2.gz DNJUBYITMSWECH-UHFFFAOYSA-N 1 0 183.186 0.379 20 30 ACEDRO CC#CCn1cc(C[NH3+])cn1 70630943 343510173 /nfs/dbraw/zinc/51/01/73/343510173.db2.gz MTDPJPMGWMHHDS-UHFFFAOYSA-N 1 0 149.197 0.365 20 30 ACEDRO C=CCCn1cc(C[NH3+])cn1 70630946 343510306 /nfs/dbraw/zinc/51/03/06/343510306.db2.gz XARNNNLBPMFEFW-UHFFFAOYSA-N 1 0 151.213 0.918 20 30 ACEDRO CC#CCn1cc(C[NH2+]C)cn1 70631448 343510530 /nfs/dbraw/zinc/51/05/30/343510530.db2.gz FBPGXAMTVSMZCB-UHFFFAOYSA-N 1 0 163.224 0.626 20 30 ACEDRO C#CCCn1cc(C[NH2+]C)cn1 70631454 343510572 /nfs/dbraw/zinc/51/05/72/343510572.db2.gz TZLDORUKKMOOAV-UHFFFAOYSA-N 1 0 163.224 0.626 20 30 ACEDRO C#CCCn1cc(C[NH3+])cn1 70650502 343518888 /nfs/dbraw/zinc/51/88/88/343518888.db2.gz KUTOPXUTABIUML-UHFFFAOYSA-N 1 0 149.197 0.365 20 30 ACEDRO CC[C@@H](O)C[NH+]1CCC(C#N)CC1 70650497 343518968 /nfs/dbraw/zinc/51/89/68/343518968.db2.gz WQHLUHPVGRFKSS-SNVBAGLBSA-N 1 0 182.267 0.993 20 30 ACEDRO C[C@H]1CCC[C@@H]1[NH2+]CC(=O)NCC#N 70831015 343534726 /nfs/dbraw/zinc/53/47/26/343534726.db2.gz FBEOGERIIOGYFK-IUCAKERBSA-N 1 0 195.266 0.404 20 30 ACEDRO C[C@H]1CCC[C@H]1[NH2+]CC(=O)NCC#N 70831022 343534731 /nfs/dbraw/zinc/53/47/31/343534731.db2.gz FBEOGERIIOGYFK-DTWKUNHWSA-N 1 0 195.266 0.404 20 30 ACEDRO C[C@@H]1CCC[C@@H]1[NH2+]CC(=O)NCC#N 70831013 343534883 /nfs/dbraw/zinc/53/48/83/343534883.db2.gz FBEOGERIIOGYFK-BDAKNGLRSA-N 1 0 195.266 0.404 20 30 ACEDRO C[C@@H]1CCC[C@H]1[NH2+]CC(=O)NCC#N 70831019 343534899 /nfs/dbraw/zinc/53/48/99/343534899.db2.gz FBEOGERIIOGYFK-RKDXNWHRSA-N 1 0 195.266 0.404 20 30 ACEDRO N#CCC[NH2+]C[C@@H](O)C1CC1 70885796 343538708 /nfs/dbraw/zinc/53/87/08/343538708.db2.gz YWYZHLPNGBSSCN-MRVPVSSYSA-N 1 0 154.213 0.261 20 30 ACEDRO N#CCC[NH2+]C[C@H](O)C1CC1 70885799 343538729 /nfs/dbraw/zinc/53/87/29/343538729.db2.gz YWYZHLPNGBSSCN-QMMMGPOBSA-N 1 0 154.213 0.261 20 30 ACEDRO Cn1nccc1C[NH2+]CCCC#N 70904868 343540928 /nfs/dbraw/zinc/54/09/28/343540928.db2.gz XGCLOVMOUYVYDU-UHFFFAOYSA-N 1 0 178.239 0.813 20 30 ACEDRO C[C@H](C#N)C[NH2+][C@@H]1CCOC1 70969334 343545851 /nfs/dbraw/zinc/54/58/51/343545851.db2.gz FNIKIHGXUROZRF-HTQZYQBOSA-N 1 0 154.213 0.525 20 30 ACEDRO C[C@H](C#N)C[NH2+][C@H]1CCOC1 70969341 343545910 /nfs/dbraw/zinc/54/59/10/343545910.db2.gz FNIKIHGXUROZRF-SFYZADRCSA-N 1 0 154.213 0.525 20 30 ACEDRO C[C@@H](CC#N)[NH2+]CC[C@@H](C)O 78782144 343584942 /nfs/dbraw/zinc/58/49/42/343584942.db2.gz KFWSWTQWOSAFEN-JGVFFNPUSA-N 1 0 156.229 0.649 20 30 ACEDRO C[C@H](O)CC[NH2+][C@@H](C)CC#N 78782140 343584980 /nfs/dbraw/zinc/58/49/80/343584980.db2.gz KFWSWTQWOSAFEN-YUMQZZPRSA-N 1 0 156.229 0.649 20 30 ACEDRO C[N@H+](CCCC#N)CC(C)(C)O 78779291 343585336 /nfs/dbraw/zinc/58/53/36/343585336.db2.gz WSKCOQYVZBMKMM-UHFFFAOYSA-N 1 0 170.256 0.993 20 30 ACEDRO C[C@H](O)CC[NH2+][C@H](C)CC#N 78782148 343585845 /nfs/dbraw/zinc/58/58/45/343585845.db2.gz KFWSWTQWOSAFEN-SFYZADRCSA-N 1 0 156.229 0.649 20 30 ACEDRO C[C@@H](O)CC[NH2+][C@H](C)CC#N 78782151 343585851 /nfs/dbraw/zinc/58/58/51/343585851.db2.gz KFWSWTQWOSAFEN-HTQZYQBOSA-N 1 0 156.229 0.649 20 30 ACEDRO COC[C@H]1CC[N@H+](CCC#N)C1 81063550 343592973 /nfs/dbraw/zinc/59/29/73/343592973.db2.gz OHQPOOCATAVJIM-VIFPVBQESA-N 1 0 168.240 0.868 20 30 ACEDRO COC[C@@H]1CC[N@H+](CCC#N)C1 81063546 343593208 /nfs/dbraw/zinc/59/32/08/343593208.db2.gz OHQPOOCATAVJIM-SECBINFHSA-N 1 0 168.240 0.868 20 30 ACEDRO CCc1csc(NC(N)=[NH2+])n1 82026124 343595098 /nfs/dbraw/zinc/59/50/98/343595098.db2.gz WCMBOIROQSQNJZ-UHFFFAOYSA-N 1 0 170.241 0.610 20 30 ACEDRO C=CCN1CC[NH+](CC(C)(C)O)CC1 82403977 343601723 /nfs/dbraw/zinc/60/17/23/343601723.db2.gz WGJIQDADQTTWGL-UHFFFAOYSA-N 1 0 198.310 0.561 20 30 ACEDRO C[C@@H](CC#N)[NH2+]CCc1cnn(C)c1 82403691 343601911 /nfs/dbraw/zinc/60/19/11/343601911.db2.gz YMKINVNGDPNMMA-VIFPVBQESA-N 1 0 192.266 0.854 20 30 ACEDRO C[C@H](CC#N)[NH2+]CCc1cnn(C)c1 82403692 343601937 /nfs/dbraw/zinc/60/19/37/343601937.db2.gz YMKINVNGDPNMMA-SECBINFHSA-N 1 0 192.266 0.854 20 30 ACEDRO CC[N@@H+]1CCN(CC#N)C[C@@H]1C 82478112 343605054 /nfs/dbraw/zinc/60/50/54/343605054.db2.gz NUDUDPGLNCCADL-VIFPVBQESA-N 1 0 167.256 0.536 20 30 ACEDRO C[N@@H+]1CCN(CCC#N)CC1(C)C 82478135 343605122 /nfs/dbraw/zinc/60/51/22/343605122.db2.gz XQAXATJBJCQBGK-UHFFFAOYSA-N 1 0 181.283 0.926 20 30 ACEDRO C[N@@H+]1CCN(C(=O)CC#N)CC1(C)C 82485002 343605457 /nfs/dbraw/zinc/60/54/57/343605457.db2.gz JILFTJFMUODUHV-UHFFFAOYSA-N 1 0 195.266 0.453 20 30 ACEDRO C[C@H](C#N)C(=O)N(C)CC[NH+](C)C 82542104 343606329 /nfs/dbraw/zinc/60/63/29/343606329.db2.gz VFSBGOKYJDNJII-MRVPVSSYSA-N 1 0 183.255 0.166 20 30 ACEDRO CC[C@H](C#N)C(=O)N(C)CC[NH+](C)C 82542107 343606383 /nfs/dbraw/zinc/60/63/83/343606383.db2.gz QWWZLESIKWBYDO-SECBINFHSA-N 1 0 197.282 0.556 20 30 ACEDRO CN(CC[NH+](C)C)C(=O)C(C)(C)C#N 82542099 343606436 /nfs/dbraw/zinc/60/64/36/343606436.db2.gz QKHMXXZWRNNHMK-UHFFFAOYSA-N 1 0 197.282 0.556 20 30 ACEDRO CC[C@@H](C#N)C(=O)N(C)CC[NH+](C)C 82542106 343606456 /nfs/dbraw/zinc/60/64/56/343606456.db2.gz QWWZLESIKWBYDO-VIFPVBQESA-N 1 0 197.282 0.556 20 30 ACEDRO C[C@H]([NH3+])CNc1ccc(C#N)cn1 82575332 343606803 /nfs/dbraw/zinc/60/68/03/343606803.db2.gz HAYDEVNREQSLQC-ZETCQYMHSA-N 1 0 176.223 0.712 20 30 ACEDRO C[C@@H]([NH3+])CNc1ccc(C#N)cn1 82575334 343606931 /nfs/dbraw/zinc/60/69/31/343606931.db2.gz HAYDEVNREQSLQC-SSDOTTSWSA-N 1 0 176.223 0.712 20 30 ACEDRO CNC(=O)CCC[N@H+](C)[C@@H](C)CC#N 82672617 343609652 /nfs/dbraw/zinc/60/96/52/343609652.db2.gz VTDGAGUDBMGWSL-VIFPVBQESA-N 1 0 197.282 0.747 20 30 ACEDRO CNC(=O)CCC[N@H+](C)C[C@H](C)C#N 82672602 343609665 /nfs/dbraw/zinc/60/96/65/343609665.db2.gz KDBWDHSVWBBWSH-SECBINFHSA-N 1 0 197.282 0.604 20 30 ACEDRO CC[N@@H+](CCC#N)CCCC(=O)NC 82672601 343609700 /nfs/dbraw/zinc/60/97/00/343609700.db2.gz FFGOTGQOXUJQCX-UHFFFAOYSA-N 1 0 197.282 0.748 20 30 ACEDRO CNC(=O)CCC[N@H+](C)[C@H](C)CC#N 82672618 343609771 /nfs/dbraw/zinc/60/97/71/343609771.db2.gz VTDGAGUDBMGWSL-SECBINFHSA-N 1 0 197.282 0.747 20 30 ACEDRO C[C@H](CC#N)[NH2+]CC1(C)COC1 82694062 343610915 /nfs/dbraw/zinc/61/09/15/343610915.db2.gz CUPASYRIBSICOB-MRVPVSSYSA-N 1 0 168.240 0.915 20 30 ACEDRO C[C@@H](CC#N)[NH2+]CC1(C)COC1 82694060 343610995 /nfs/dbraw/zinc/61/09/95/343610995.db2.gz CUPASYRIBSICOB-QMMMGPOBSA-N 1 0 168.240 0.915 20 30 ACEDRO C[NH+](C)CCNC(=O)C1(C#N)CCC1 82737650 343612043 /nfs/dbraw/zinc/61/20/43/343612043.db2.gz DOLDQOTYMKMXHX-UHFFFAOYSA-N 1 0 195.266 0.358 20 30 ACEDRO C[C@@H](CC#N)N(C)C(=O)CC(C)(C)[NH3+] 82772605 343612348 /nfs/dbraw/zinc/61/23/48/343612348.db2.gz 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83634659 343622052 /nfs/dbraw/zinc/62/20/52/343622052.db2.gz UKXQORXGZFBYER-UHFFFAOYSA-N 1 0 187.246 0.701 20 30 ACEDRO N#Cc1ccc(CN2CC([NH3+])C2)cc1 83634417 343622168 /nfs/dbraw/zinc/62/21/68/343622168.db2.gz OMBNJJLZGGXZFR-UHFFFAOYSA-N 1 0 187.246 0.701 20 30 ACEDRO C[N@H+](CCO)CCC(C)(C)C#N 83640355 343622572 /nfs/dbraw/zinc/62/25/72/343622572.db2.gz QHRRQBQMWBFHJM-UHFFFAOYSA-N 1 0 170.256 0.850 20 30 ACEDRO C[N@H+](CCCC(C)(C)C#N)CC(N)=O 83642704 343622649 /nfs/dbraw/zinc/62/26/49/343622649.db2.gz NYOGOKNBXJUBLC-UHFFFAOYSA-N 1 0 197.282 0.733 20 30 ACEDRO CC#CCN1C[C@@H]2C[NH2+]C[C@H]2C1 83825796 343625095 /nfs/dbraw/zinc/62/50/95/343625095.db2.gz PRYDABUXWJMVCP-UWVGGRQHSA-N 1 0 164.252 0.161 20 30 ACEDRO CC#CCN1C[C@H]2C[NH2+]C[C@@H]2C1 83825795 343625135 /nfs/dbraw/zinc/62/51/35/343625135.db2.gz PRYDABUXWJMVCP-NXEZZACHSA-N 1 0 164.252 0.161 20 30 ACEDRO CC#CCN1C[C@@H]2C[NH2+]C[C@@H]2C1 83825794 343625143 /nfs/dbraw/zinc/62/51/43/343625143.db2.gz PRYDABUXWJMVCP-AOOOYVTPSA-N 1 0 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/nfs/dbraw/zinc/30/10/57/346301057.db2.gz PBHRBYMPIYYMIH-ZJUUUORDSA-N 1 0 181.283 0.830 20 30 ACEDRO CC[N@H+](CC1(C#N)CC1)[C@H](C)CO 308427130 346301781 /nfs/dbraw/zinc/30/17/81/346301781.db2.gz XSVVXSTUVLWUJR-SECBINFHSA-N 1 0 182.267 0.993 20 30 ACEDRO CCC[N@H+](C)CC(=O)N(C)CC#N 308428743 346302730 /nfs/dbraw/zinc/30/27/30/346302730.db2.gz SLZUPBRWKBKPQX-UHFFFAOYSA-N 1 0 183.255 0.310 20 30 ACEDRO CC(C)[N@H+](C)C[C@H](O)CN(C)CC#N 308452908 346304775 /nfs/dbraw/zinc/30/47/75/346304775.db2.gz AOBNNDQHRCZDRN-SNVBAGLBSA-N 1 0 199.298 0.143 20 30 ACEDRO CC(C)[N@H+](C)C[C@@H](O)CN(C)CC#N 308452907 346304778 /nfs/dbraw/zinc/30/47/78/346304778.db2.gz AOBNNDQHRCZDRN-JTQLQIEISA-N 1 0 199.298 0.143 20 30 ACEDRO CC#CCN(C)CC(=O)NCCC 308462308 346304970 /nfs/dbraw/zinc/30/49/70/346304970.db2.gz HXOSFFKUMMBUEV-UHFFFAOYSA-N 1 0 182.267 0.468 20 30 ACEDRO C[C@H](C#N)CN(C)C[C@@H]1CCC(=O)N1 308464598 346305142 /nfs/dbraw/zinc/30/51/42/346305142.db2.gz HJNIGPBUPISJTB-BDAKNGLRSA-N 1 0 195.266 0.356 20 30 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/nfs/dbraw/zinc/30/83/77/346308377.db2.gz AAHOBUNLOHVZPN-IUCAKERBSA-N 1 0 195.266 0.404 20 30 ACEDRO C[C@@H]1CCNC(=O)[C@@H]1[NH2+]CCCC#N 308495717 346308480 /nfs/dbraw/zinc/30/84/80/346308480.db2.gz AAHOBUNLOHVZPN-RKDXNWHRSA-N 1 0 195.266 0.404 20 30 ACEDRO N#C[C@@H]1CC[C@H]([NH2+]CCN2CCC2)C1 308511381 346309508 /nfs/dbraw/zinc/30/95/08/346309508.db2.gz JUNFDJSXWSFTFF-MNOVXSKESA-N 1 0 193.294 0.974 20 30 ACEDRO N#C[C@@H]1CC[C@@H]([NH2+]CCN2CCC2)C1 308511380 346309569 /nfs/dbraw/zinc/30/95/69/346309569.db2.gz JUNFDJSXWSFTFF-GHMZBOCLSA-N 1 0 193.294 0.974 20 30 ACEDRO N#C[C@H]1CC[C@H]([NH2+]CCOCCO)C1 308506225 346309601 /nfs/dbraw/zinc/30/96/01/346309601.db2.gz FNTCDEQJIFASHA-UWVGGRQHSA-N 1 0 198.266 0.277 20 30 ACEDRO N#C[C@H]1CC[C@@H]([NH2+]CCN2CCC2)C1 308511383 346309647 /nfs/dbraw/zinc/30/96/47/346309647.db2.gz JUNFDJSXWSFTFF-WDEREUQCSA-N 1 0 193.294 0.974 20 30 ACEDRO N#C[C@H]1CC[C@@H]([NH2+]CCOCCO)C1 308506226 346309713 /nfs/dbraw/zinc/30/97/13/346309713.db2.gz FNTCDEQJIFASHA-VHSXEESVSA-N 1 0 198.266 0.277 20 30 ACEDRO N#C[C@H]1CC[C@H]([NH2+]CCN2CCC2)C1 308511382 346309824 /nfs/dbraw/zinc/30/98/24/346309824.db2.gz JUNFDJSXWSFTFF-QWRGUYRKSA-N 1 0 193.294 0.974 20 30 ACEDRO N#C[C@@H]1CC[C@H]([NH2+]CCOCCO)C1 308506227 346309894 /nfs/dbraw/zinc/30/98/94/346309894.db2.gz FNTCDEQJIFASHA-ZJUUUORDSA-N 1 0 198.266 0.277 20 30 ACEDRO CC(C)(C)[C@H]([NH2+]CCCC#N)C(N)=O 308549931 346312296 /nfs/dbraw/zinc/31/22/96/346312296.db2.gz XCVCHIQPJNQNCH-MRVPVSSYSA-N 1 0 197.282 0.780 20 30 ACEDRO CCC[N@H+](CCCCC#N)CC(N)=O 308557393 346312334 /nfs/dbraw/zinc/31/23/34/346312334.db2.gz BWYRNEFNXWPQBL-UHFFFAOYSA-N 1 0 197.282 0.878 20 30 ACEDRO C[C@@H](CNC(=O)[C@@H](C)C#N)C[NH+](C)C 308575968 346312945 /nfs/dbraw/zinc/31/29/45/346312945.db2.gz MSFHNHVOIONQGV-IUCAKERBSA-N 1 0 197.282 0.460 20 30 ACEDRO C[C@@H](CNC(=O)[C@H](C)C#N)C[NH+](C)C 308575966 346312995 /nfs/dbraw/zinc/31/29/95/346312995.db2.gz MSFHNHVOIONQGV-DTWKUNHWSA-N 1 0 197.282 0.460 20 30 ACEDRO C[C@H](CNC(=O)[C@H](C)C#N)C[NH+](C)C 308575970 346313072 /nfs/dbraw/zinc/31/30/72/346313072.db2.gz MSFHNHVOIONQGV-RKDXNWHRSA-N 1 0 197.282 0.460 20 30 ACEDRO C[C@@H](C#N)C(=O)NC[C@@H](C)C[NH+](C)C 308575964 346313091 /nfs/dbraw/zinc/31/30/91/346313091.db2.gz MSFHNHVOIONQGV-BDAKNGLRSA-N 1 0 197.282 0.460 20 30 ACEDRO CNC(=O)CC[NH2+][C@@H]1CC[C@@H](C#N)C1 308628440 346315774 /nfs/dbraw/zinc/31/57/74/346315774.db2.gz XXZGNIJLNMECHL-RKDXNWHRSA-N 1 0 195.266 0.404 20 30 ACEDRO C[C@H](CC(=O)N(C)C)[NH2+]CCCC#N 308634359 346315844 /nfs/dbraw/zinc/31/58/44/346315844.db2.gz AMJFONFEVHBRQL-SECBINFHSA-N 1 0 197.282 0.747 20 30 ACEDRO C[C@@H](CC(=O)N(C)C)[NH2+]CCCC#N 308634362 346315868 /nfs/dbraw/zinc/31/58/68/346315868.db2.gz AMJFONFEVHBRQL-VIFPVBQESA-N 1 0 197.282 0.747 20 30 ACEDRO CNC(=O)CC[NH2+][C@H]1CC[C@H](C#N)C1 308628439 346316053 /nfs/dbraw/zinc/31/60/53/346316053.db2.gz XXZGNIJLNMECHL-IUCAKERBSA-N 1 0 195.266 0.404 20 30 ACEDRO CNC(=O)CC[NH2+][C@H]1CC[C@@H](C#N)C1 308628437 346316083 /nfs/dbraw/zinc/31/60/83/346316083.db2.gz XXZGNIJLNMECHL-BDAKNGLRSA-N 1 0 195.266 0.404 20 30 ACEDRO CNC(=O)CC[NH2+][C@@H]1CC[C@H](C#N)C1 308628438 346316220 /nfs/dbraw/zinc/31/62/20/346316220.db2.gz XXZGNIJLNMECHL-DTWKUNHWSA-N 1 0 195.266 0.404 20 30 ACEDRO CC(C)(CC(N)=O)[NH2+]CC1(C#N)CC1 308650417 346317049 /nfs/dbraw/zinc/31/70/49/346317049.db2.gz KAXRTIYVQIHCBS-UHFFFAOYSA-N 1 0 195.266 0.534 20 30 ACEDRO C=CCOCC(=O)NCC[C@H](C)[NH3+] 308657023 346317554 /nfs/dbraw/zinc/31/75/54/346317554.db2.gz OOOHFXBKJRMIMO-QMMMGPOBSA-N 1 0 186.255 0.043 20 30 ACEDRO C[C@@H](CC#N)[NH2+]CCc1cnccn1 308686795 346318201 /nfs/dbraw/zinc/31/82/01/346318201.db2.gz ZUTOZGNVYXUTIV-VIFPVBQESA-N 1 0 190.250 0.911 20 30 ACEDRO C[C@@H](C#N)C(=O)NC(C)(C)C[NH+](C)C 308708137 346318442 /nfs/dbraw/zinc/31/84/42/346318442.db2.gz QDIFBWVQEWHIRS-QMMMGPOBSA-N 1 0 197.282 0.602 20 30 ACEDRO COC[C@H](O)C[NH2+][C@H]1CC[C@@H](C#N)C1 308734778 346318510 /nfs/dbraw/zinc/31/85/10/346318510.db2.gz KWHCVCLKYSFXOF-KXUCPTDWSA-N 1 0 198.266 0.276 20 30 ACEDRO CC(C)[N@H+](C)C[C@H](C)NC(=O)CC#N 308687375 346318538 /nfs/dbraw/zinc/31/85/38/346318538.db2.gz QGRCLGITXXTIDF-VIFPVBQESA-N 1 0 197.282 0.745 20 30 ACEDRO C[C@H](CC#N)[NH2+]CCc1cnccn1 308686794 346318576 /nfs/dbraw/zinc/31/85/76/346318576.db2.gz ZUTOZGNVYXUTIV-SECBINFHSA-N 1 0 190.250 0.911 20 30 ACEDRO COC[C@H](O)C[NH2+][C@@H]1CC[C@@H](C#N)C1 308734783 346318589 /nfs/dbraw/zinc/31/85/89/346318589.db2.gz KWHCVCLKYSFXOF-OPRDCNLKSA-N 1 0 198.266 0.276 20 30 ACEDRO COC[C@H](O)C[NH2+][C@@H]1CC[C@H](C#N)C1 308734774 346318592 /nfs/dbraw/zinc/31/85/92/346318592.db2.gz KWHCVCLKYSFXOF-IVZWLZJFSA-N 1 0 198.266 0.276 20 30 ACEDRO COC[C@@H](O)C[NH2+][C@@H]1CC[C@H](C#N)C1 308734765 346318641 /nfs/dbraw/zinc/31/86/41/346318641.db2.gz KWHCVCLKYSFXOF-AEJSXWLSSA-N 1 0 198.266 0.276 20 30 ACEDRO COC[C@H](O)C[NH2+][C@H]1CC[C@H](C#N)C1 308734781 346318687 /nfs/dbraw/zinc/31/86/87/346318687.db2.gz KWHCVCLKYSFXOF-LPEHRKFASA-N 1 0 198.266 0.276 20 30 ACEDRO COC[C@H](CO)[NH2+][C@H]1CC[C@H](C#N)C1 308755040 346319110 /nfs/dbraw/zinc/31/91/10/346319110.db2.gz VYSHPZCFXZDKES-GUBZILKMSA-N 1 0 198.266 0.276 20 30 ACEDRO COC[C@H](CO)[NH2+][C@@H]1CC[C@H](C#N)C1 308754707 346319145 /nfs/dbraw/zinc/31/91/45/346319145.db2.gz VYSHPZCFXZDKES-AEJSXWLSSA-N 1 0 198.266 0.276 20 30 ACEDRO COC[C@H](CO)[NH2+][C@@H]1CC[C@@H](C#N)C1 308754710 346319363 /nfs/dbraw/zinc/31/93/63/346319363.db2.gz VYSHPZCFXZDKES-BBBLOLIVSA-N 1 0 198.266 0.276 20 30 ACEDRO COC[C@H](CO)[NH2+][C@H]1CC[C@@H](C#N)C1 308755041 346319429 /nfs/dbraw/zinc/31/94/29/346319429.db2.gz VYSHPZCFXZDKES-UTLUCORTSA-N 1 0 198.266 0.276 20 30 ACEDRO Cc1ncccc1Cn1cnc(C#N)n1 308978694 346320336 /nfs/dbraw/zinc/32/03/36/346320336.db2.gz CWWHNTQNLSNVTM-UHFFFAOYSA-N 1 0 199.217 0.902 20 30 ACEDRO CCNC(=O)C(C)(C)[NH2+]CCCC#N 313075949 346321206 /nfs/dbraw/zinc/32/12/06/346321206.db2.gz PFXNTXRUUXQNID-UHFFFAOYSA-N 1 0 197.282 0.794 20 30 ACEDRO N#CCC[NH2+]C[C@@H](O)C1CCC1 315812846 346321706 /nfs/dbraw/zinc/32/17/06/346321706.db2.gz XVVBATDEHZYSQG-SECBINFHSA-N 1 0 168.240 0.651 20 30 ACEDRO N#CCC[NH2+]C[C@H](O)C1CCC1 315812847 346321772 /nfs/dbraw/zinc/32/17/72/346321772.db2.gz XVVBATDEHZYSQG-VIFPVBQESA-N 1 0 168.240 0.651 20 30 ACEDRO C=CCC[C@@H](CO)[NH2+]CCC#N 321049355 346322479 /nfs/dbraw/zinc/32/24/79/346322479.db2.gz VFRHLWUPFUIGNC-VIFPVBQESA-N 1 0 168.240 0.817 20 30 ACEDRO C=CCC[C@H](CO)[NH2+]CCC#N 321049354 346322558 /nfs/dbraw/zinc/32/25/58/346322558.db2.gz VFRHLWUPFUIGNC-SECBINFHSA-N 1 0 168.240 0.817 20 30 ACEDRO CON1CCC([NH2+]CCC#N)CC1 323463432 346323809 /nfs/dbraw/zinc/32/38/09/346323809.db2.gz HVPKNTZPUXUVHS-UHFFFAOYSA-N 1 0 183.255 0.515 20 30 ACEDRO CC[C@H]([NH2+]CC(=O)NCC#N)C1CC1 323689380 346324635 /nfs/dbraw/zinc/32/46/35/346324635.db2.gz GNLWITFXJPGVCJ-VIFPVBQESA-N 1 0 195.266 0.404 20 30 ACEDRO CC[C@@H]([NH2+]CC(=O)NCC#N)C1CC1 323689379 346324654 /nfs/dbraw/zinc/32/46/54/346324654.db2.gz GNLWITFXJPGVCJ-SECBINFHSA-N 1 0 195.266 0.404 20 30 ACEDRO CCC[N@@H+]1CC[C@H](NCCC#N)C1 328523579 346325365 /nfs/dbraw/zinc/32/53/65/346325365.db2.gz SLODJUMZHBYPGI-JTQLQIEISA-N 1 0 181.283 0.974 20 30 ACEDRO CCC[N@@H+]1CC[C@@H](NCCC#N)C1 328523581 346325462 /nfs/dbraw/zinc/32/54/62/346325462.db2.gz SLODJUMZHBYPGI-SNVBAGLBSA-N 1 0 181.283 0.974 20 30 ACEDRO C[C@H]1C[C@@H]1C[NH+]1CCN(CC#N)CC1 335718771 346416167 /nfs/dbraw/zinc/41/61/67/346416167.db2.gz WTFCUMHHYYCBQM-WDEREUQCSA-N 1 0 193.294 0.784 20 30 ACEDRO C[C@H]1CC[N@H+](CC(=O)NCC#N)[C@@H]1C 335726856 346416239 /nfs/dbraw/zinc/41/62/39/346416239.db2.gz CKPIRYBEHNPXDE-DTWKUNHWSA-N 1 0 195.266 0.356 20 30 ACEDRO C[C@H]1CC[N@H+](CC(=O)NCC#N)[C@H]1C 335726857 346416277 /nfs/dbraw/zinc/41/62/77/346416277.db2.gz CKPIRYBEHNPXDE-IUCAKERBSA-N 1 0 195.266 0.356 20 30 ACEDRO C[C@H]1C[C@H]1C[NH+]1CCN(CC#N)CC1 335718770 346416372 /nfs/dbraw/zinc/41/63/72/346416372.db2.gz WTFCUMHHYYCBQM-QWRGUYRKSA-N 1 0 193.294 0.784 20 30 ACEDRO C[C@H]1[C@H](C)CC[N@@H+]1CC(=O)NCC#N 335726855 346416480 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C[C@H](CO)C[NH2+][C@@H]1CC[C@H](C#N)C1 379381960 346511550 /nfs/dbraw/zinc/51/15/50/346511550.db2.gz DKHZRZLGADEPCR-LPEHRKFASA-N 1 0 182.267 0.897 20 30 ACEDRO C[C@H](CO)C[NH2+][C@@H]1CC[C@@H](C#N)C1 379381958 346511554 /nfs/dbraw/zinc/51/15/54/346511554.db2.gz DKHZRZLGADEPCR-IVZWLZJFSA-N 1 0 182.267 0.897 20 30 ACEDRO C=CCC[N@H+]1CCC[C@H]1C(=O)NC 379385824 346512089 /nfs/dbraw/zinc/51/20/89/346512089.db2.gz VMFKZHHJAZAHLX-VIFPVBQESA-N 1 0 182.267 0.773 20 30 ACEDRO C=CCC[N@H+]1CCC[C@@H]1C(=O)NC 379385823 346512279 /nfs/dbraw/zinc/51/22/79/346512279.db2.gz VMFKZHHJAZAHLX-SECBINFHSA-N 1 0 182.267 0.773 20 30 ACEDRO C[C@H](CCC#N)C[N@@H+]1CC[C@H](O)C1 379392624 346514326 /nfs/dbraw/zinc/51/43/26/346514326.db2.gz SFGZCQRNAXYISH-ZJUUUORDSA-N 1 0 182.267 0.993 20 30 ACEDRO C[C@@H](CCC#N)C[N@@H+]1CC[C@H](O)C1 379392623 346514333 /nfs/dbraw/zinc/51/43/33/346514333.db2.gz SFGZCQRNAXYISH-UWVGGRQHSA-N 1 0 182.267 0.993 20 30 ACEDRO C=CCCC[N@@H+](C)CC(=O)N(C)C 379395226 346514946 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346817618 /nfs/dbraw/zinc/81/76/18/346817618.db2.gz RPABAZPAIWKGBE-SECBINFHSA-N 1 0 197.282 0.874 20 30 ACEDRO CC(C)CNC(=O)[C@H]([NH3+])CCCC#N 591590813 346817654 /nfs/dbraw/zinc/81/76/54/346817654.db2.gz FEAOWMVEZWGREW-SECBINFHSA-N 1 0 197.282 0.780 20 30 ACEDRO N#CCCC[C@H]([NH3+])C(=O)NCC1CC1 591593134 346817658 /nfs/dbraw/zinc/81/76/58/346817658.db2.gz RRDWQQZWYDMUQE-VIFPVBQESA-N 1 0 195.266 0.534 20 30 ACEDRO CC(C)N(C)C(=O)[C@@H]([NH3+])CCCC#N 591592207 346817670 /nfs/dbraw/zinc/81/76/70/346817670.db2.gz RPABAZPAIWKGBE-VIFPVBQESA-N 1 0 197.282 0.874 20 30 ACEDRO CC(C)(C)NC(=O)[C@H]([NH3+])CCCC#N 591590803 346817679 /nfs/dbraw/zinc/81/76/79/346817679.db2.gz ZLUYEWINXBAMMV-MRVPVSSYSA-N 1 0 197.282 0.922 20 30 ACEDRO CCCN(C)C(=O)[C@H]([NH3+])CCCC#N 591594306 346817683 /nfs/dbraw/zinc/81/76/83/346817683.db2.gz PZGQRNVLUWUQKT-SECBINFHSA-N 1 0 197.282 0.876 20 30 ACEDRO CC[C@H](C)NC(=O)[C@H]([NH3+])CCCC#N 591590607 346817688 /nfs/dbraw/zinc/81/76/88/346817688.db2.gz 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198.241 0.960 20 30 ACEDRO N#C[C@]1(F)CCN(C[C@@H]2CCOC2)C1 615642128 347081938 /nfs/dbraw/zinc/08/19/38/347081938.db2.gz XFSXUYDOCDTNAQ-VHSXEESVSA-N 1 0 198.241 0.960 20 30 ACEDRO N#C[C@]1(F)CCN(C[C@H]2CCOC2)C1 615642126 347081955 /nfs/dbraw/zinc/08/19/55/347081955.db2.gz XFSXUYDOCDTNAQ-NXEZZACHSA-N 1 0 198.241 0.960 20 30 ACEDRO N#C[C@]1(F)CCN(Cc2ncc[nH]2)C1 615644249 347081974 /nfs/dbraw/zinc/08/19/74/347081974.db2.gz HKJGNLQDJYAGQM-SECBINFHSA-N 1 0 194.213 0.847 20 30 ACEDRO C[NH+](C)CC(=O)N1CC[C@](F)(C#N)C1 615824478 347087882 /nfs/dbraw/zinc/08/78/82/347087882.db2.gz IRFNRDAAYJICIR-VIFPVBQESA-N 1 0 199.229 0.012 20 30 ACEDRO C[NH+](C)CC(=O)N1CC[C@@](F)(C#N)C1 615824477 347087812 /nfs/dbraw/zinc/08/78/12/347087812.db2.gz IRFNRDAAYJICIR-SECBINFHSA-N 1 0 199.229 0.012 20 30 ACEDRO CNC(=O)CC[N@H+](C)[C@@H](C)CCC#N 616015880 347090152 /nfs/dbraw/zinc/09/01/52/347090152.db2.gz JBHZXAREQNTMNS-VIFPVBQESA-N 1 0 197.282 0.747 20 30 ACEDRO CNC(=O)CC[N@H+](C)[C@H](C)CCC#N 616015879 347090328 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/nfs/dbraw/zinc/55/03/74/347550374.db2.gz YSQZHIMUFLCXIW-UHFFFAOYSA-N 1 0 197.282 0.695 20 30 ACEDRO C=C(C)CNC(=O)NC[C@H]([NH3+])C1CC1 640304507 347550482 /nfs/dbraw/zinc/55/04/82/347550482.db2.gz VMPDUGXCFGGZFY-VIFPVBQESA-N 1 0 197.282 0.599 20 30 ACEDRO CC#CCN(C)C(=O)N[C@H](C)CC[NH3+] 640383186 347550487 /nfs/dbraw/zinc/55/04/87/347550487.db2.gz YIFJRSSCPIBZKF-SECBINFHSA-N 1 0 197.282 0.388 20 30 ACEDRO C=CCCN(C)C(=O)N[C@H](C)CC[NH3+] 640370570 347550520 /nfs/dbraw/zinc/55/05/20/347550520.db2.gz LTTGMYNYQLWROL-SECBINFHSA-N 1 0 199.298 0.941 20 30 ACEDRO CC#CCN(C)C(=O)N[C@@H](C)CC[NH3+] 640383188 347550525 /nfs/dbraw/zinc/55/05/25/347550525.db2.gz YIFJRSSCPIBZKF-VIFPVBQESA-N 1 0 197.282 0.388 20 30 ACEDRO C=C(C)CNC(=O)NCC1([NH3+])CCC1 640451253 347550603 /nfs/dbraw/zinc/55/06/03/347550603.db2.gz TWEIKISLHZXHAZ-UHFFFAOYSA-N 1 0 197.282 0.743 20 30 ACEDRO C=C(C)CNC(=O)N[C@@H](C)CC[NH3+] 640370592 347550615 /nfs/dbraw/zinc/55/06/15/347550615.db2.gz WIOSLVBDTYKAJU-QMMMGPOBSA-N 1 0 185.271 0.599 20 30 ACEDRO C=CC[C@@H](C)NC(=O)N[C@H](C)C[NH3+] 640662946 347556596 /nfs/dbraw/zinc/55/65/96/347556596.db2.gz JHSLERASFGQZTM-HTQZYQBOSA-N 1 0 185.271 0.597 20 30 ACEDRO C=CC[C@H](C)NC(=O)N[C@H](C)C[NH3+] 640662948 347556608 /nfs/dbraw/zinc/55/66/08/347556608.db2.gz JHSLERASFGQZTM-JGVFFNPUSA-N 1 0 185.271 0.597 20 30 ACEDRO C=CCN(C(=O)N[C@H](C)C[NH3+])C1CC1 640609004 347556674 /nfs/dbraw/zinc/55/66/74/347556674.db2.gz VBAFKTGRRDOJBH-MRVPVSSYSA-N 1 0 197.282 0.694 20 30 ACEDRO C=C(C)CN(CC)C(=O)N[C@H](C)C[NH3+] 640649482 347556690 /nfs/dbraw/zinc/55/66/90/347556690.db2.gz SGPFNAWOMHJXBK-SECBINFHSA-N 1 0 199.298 0.941 20 30 ACEDRO C=C(C)CNC(=O)N[C@H](C)C[NH3+] 640614389 347556791 /nfs/dbraw/zinc/55/67/91/347556791.db2.gz RMJDDTIKZHBHRC-SSDOTTSWSA-N 1 0 171.244 0.209 20 30 ACEDRO C=C(C)Cn1cc(COCC[NH3+])nn1 640803384 347558148 /nfs/dbraw/zinc/55/81/48/347558148.db2.gz KPIIOXHATIOIGT-UHFFFAOYSA-N 1 0 196.254 0.330 20 30 ACEDRO C=C(C)Cn1cc(CCC[NH3+])nn1 640803298 347558090 /nfs/dbraw/zinc/55/80/90/347558090.db2.gz JPPGPQLRBZALMC-UHFFFAOYSA-N 1 0 180.255 0.746 20 30 ACEDRO C=C(C)Cn1cc(C[NH2+]C)nn1 640803109 347558326 /nfs/dbraw/zinc/55/83/26/347558326.db2.gz QRSIKZGHTAAZMZ-UHFFFAOYSA-N 1 0 166.228 0.574 20 30 ACEDRO C=C(C)Cn1cc(CC[NH3+])nn1 640803922 347558333 /nfs/dbraw/zinc/55/83/33/347558333.db2.gz RYHCEJJDUIRDGW-UHFFFAOYSA-N 1 0 166.228 0.355 20 30 ACEDRO C=C(C)Cn1cc(C[NH2+]CC)nn1 640803805 347558357 /nfs/dbraw/zinc/55/83/57/347558357.db2.gz POMHSSCQCBAOBB-UHFFFAOYSA-N 1 0 180.255 0.964 20 30 ACEDRO C=C(C)Cn1cc(CC[NH+](C)C)nn1 640803906 347558391 /nfs/dbraw/zinc/55/83/91/347558391.db2.gz RDQROEDTMOZYSD-UHFFFAOYSA-N 1 0 194.282 0.958 20 30 ACEDRO C=C(C)CCn1cc(C[NH2+]C)nn1 641069729 347560704 /nfs/dbraw/zinc/56/07/04/347560704.db2.gz NFZJMGVGVVOEEV-UHFFFAOYSA-N 1 0 180.255 0.964 20 30 ACEDRO C=CC[C@H](C)NC(=O)NC[C@H](C)[NH3+] 641413292 347571403 /nfs/dbraw/zinc/57/14/03/347571403.db2.gz GLRNKJKUPFSNAS-YUMQZZPRSA-N 1 0 185.271 0.597 20 30 ACEDRO C=CC[C@H](C)NC(=O)NC[C@@H](C)[NH3+] 641413291 347571470 /nfs/dbraw/zinc/57/14/70/347571470.db2.gz GLRNKJKUPFSNAS-SFYZADRCSA-N 1 0 185.271 0.597 20 30 ACEDRO C=CC[C@@H](C)NC(=O)NC[C@@H](C)[NH3+] 641413289 347571551 /nfs/dbraw/zinc/57/15/51/347571551.db2.gz GLRNKJKUPFSNAS-HTQZYQBOSA-N 1 0 185.271 0.597 20 30 ACEDRO C=CC[C@@H](C)NC(=O)NC[C@H](C)[NH3+] 641413290 347571638 /nfs/dbraw/zinc/57/16/38/347571638.db2.gz GLRNKJKUPFSNAS-JGVFFNPUSA-N 1 0 185.271 0.597 20 30 ACEDRO C=C(C)CN(CC)C(=O)NC[C@H](C)[NH3+] 641474841 347573495 /nfs/dbraw/zinc/57/34/95/347573495.db2.gz MVOGTYNPMOBUDB-VIFPVBQESA-N 1 0 199.298 0.941 20 30 ACEDRO C=CCN(C(=O)NC[C@H](C)[NH3+])C1CC1 641493032 347573545 /nfs/dbraw/zinc/57/35/45/347573545.db2.gz KATHMCYYCWTJFF-QMMMGPOBSA-N 1 0 197.282 0.694 20 30 ACEDRO C=C(C)CN(CC)C(=O)NC[C@@H](C)[NH3+] 641474840 347573553 /nfs/dbraw/zinc/57/35/53/347573553.db2.gz MVOGTYNPMOBUDB-SECBINFHSA-N 1 0 199.298 0.941 20 30 ACEDRO C=C(C)CNC(=O)NC[C@H](C)[NH3+] 641493793 347573620 /nfs/dbraw/zinc/57/36/20/347573620.db2.gz QELULIKUIJEPOX-ZETCQYMHSA-N 1 0 171.244 0.209 20 30 ACEDRO C=CCN(C(=O)NC[C@@H](C)[NH3+])C1CC1 641493031 347573699 /nfs/dbraw/zinc/57/36/99/347573699.db2.gz KATHMCYYCWTJFF-MRVPVSSYSA-N 1 0 197.282 0.694 20 30 ACEDRO C=C(C)CNC(=O)NC[C@@H](C)[NH3+] 641493792 347573730 /nfs/dbraw/zinc/57/37/30/347573730.db2.gz QELULIKUIJEPOX-SSDOTTSWSA-N 1 0 171.244 0.209 20 30 ACEDRO C=CCN(CC=C)C(=O)NC[C@@H](C)[NH3+] 641472918 347573837 /nfs/dbraw/zinc/57/38/37/347573837.db2.gz JFEDWKMHBKPUCR-SECBINFHSA-N 1 0 197.282 0.717 20 30 ACEDRO C=CCN(CC=C)C(=O)NC[C@H](C)[NH3+] 641472919 347573848 /nfs/dbraw/zinc/57/38/48/347573848.db2.gz JFEDWKMHBKPUCR-VIFPVBQESA-N 1 0 197.282 0.717 20 30 ACEDRO C=CCN(C)C(=O)NC[C@@H](C)[NH2+]CC 641532530 347574988 /nfs/dbraw/zinc/57/49/88/347574988.db2.gz WETFFOIVJGANCF-SECBINFHSA-N 1 0 199.298 0.812 20 30 ACEDRO C=C(C)CNC(=O)NC[C@@H](C)[NH2+]CC 641532531 347575040 /nfs/dbraw/zinc/57/50/40/347575040.db2.gz YWNHFWGDRMMHCE-SECBINFHSA-N 1 0 199.298 0.860 20 30 ACEDRO CC#CC[C@H](CO)[NH2+]Cc1cc[nH]c1 641766913 347583247 /nfs/dbraw/zinc/58/32/47/347583247.db2.gz DXYOIXAWUQGTMW-LLVKDONJSA-N 1 0 192.262 0.879 20 30 ACEDRO CC#CC[C@H](CO)NCc1cc[nH]n1 641768778 347583361 /nfs/dbraw/zinc/58/33/61/347583361.db2.gz HRQKOZLVVYPDNB-SNVBAGLBSA-N 1 0 193.250 0.274 20 30 ACEDRO CC#CC[C@@H](CO)[NH2+]C1CCOCC1 641768874 347583385 /nfs/dbraw/zinc/58/33/85/347583385.db2.gz KOEVAWHPDGDHSC-NSHDSACASA-N 1 0 197.278 0.529 20 30 ACEDRO CC#CC[C@H](CO)[NH2+]CC1(C)COC1 641766892 347583402 /nfs/dbraw/zinc/58/34/02/347583402.db2.gz DEGVTIPJCNKOCX-SNVBAGLBSA-N 1 0 197.278 0.387 20 30 ACEDRO CC#CC[C@@H](CO)NCc1cc[nH]n1 641768777 347583407 /nfs/dbraw/zinc/58/34/07/347583407.db2.gz HRQKOZLVVYPDNB-JTQLQIEISA-N 1 0 193.250 0.274 20 30 ACEDRO CC#CC[C@@H](CO)[NH2+]Cc1cc[nH]c1 641766914 347583587 /nfs/dbraw/zinc/58/35/87/347583587.db2.gz DXYOIXAWUQGTMW-NSHDSACASA-N 1 0 192.262 0.879 20 30 ACEDRO CC#CC[C@H](CO)[NH2+]C1CCOCC1 641768873 347583606 /nfs/dbraw/zinc/58/36/06/347583606.db2.gz KOEVAWHPDGDHSC-LLVKDONJSA-N 1 0 197.278 0.529 20 30 ACEDRO CC#CC[C@@H](CO)[NH2+]CC1(C)COC1 641766891 347583668 /nfs/dbraw/zinc/58/36/68/347583668.db2.gz DEGVTIPJCNKOCX-JTQLQIEISA-N 1 0 197.278 0.387 20 30 ACEDRO C=C[C@H](CO)[NH2+]CC1(C)CC1 641774225 347583825 /nfs/dbraw/zinc/58/38/25/347583825.db2.gz LSHBRZDPLQSTLT-MRVPVSSYSA-N 1 0 155.241 0.923 20 30 ACEDRO C=C[C@H](CO)[NH2+]Cc1c(C)n[nH]c1C 641773439 347584143 /nfs/dbraw/zinc/58/41/43/347584143.db2.gz HLRCWCNQYLPRAW-SECBINFHSA-N 1 0 195.266 0.663 20 30 ACEDRO C=C[C@H](CO)[NH2+]CC(C)(C)COC 641771993 347584372 /nfs/dbraw/zinc/58/43/72/347584372.db2.gz FJCJVVAKGVUMQG-SECBINFHSA-N 1 0 187.283 0.796 20 30 ACEDRO C=C(C)CNC(=O)N[C@@H](C)CCC[NH3+] 641930883 347586323 /nfs/dbraw/zinc/58/63/23/347586323.db2.gz DLVHEHAPNYBNDX-VIFPVBQESA-N 1 0 199.298 0.989 20 30 ACEDRO C=C(C)CNC(=O)N[C@H](C)CCC[NH3+] 641930880 347586341 /nfs/dbraw/zinc/58/63/41/347586341.db2.gz DLVHEHAPNYBNDX-SECBINFHSA-N 1 0 199.298 0.989 20 30 ACEDRO C=CCCN(C)C(=O)NC[C@@H]([NH3+])CC 641945435 347586650 /nfs/dbraw/zinc/58/66/50/347586650.db2.gz JNBTWMMEFRDXNO-VIFPVBQESA-N 1 0 199.298 0.941 20 30 ACEDRO CC#CCN(C)C(=O)NC[C@@H]([NH3+])CC 641946674 347586759 /nfs/dbraw/zinc/58/67/59/347586759.db2.gz LIZDJHCGJVOILA-VIFPVBQESA-N 1 0 197.282 0.388 20 30 ACEDRO CC#CCN(C)C(=O)NC[C@H]([NH3+])CC 641946671 347586785 /nfs/dbraw/zinc/58/67/85/347586785.db2.gz LIZDJHCGJVOILA-SECBINFHSA-N 1 0 197.282 0.388 20 30 ACEDRO C=CCCN(C)C(=O)NC[C@H]([NH3+])CC 641945431 347586806 /nfs/dbraw/zinc/58/68/06/347586806.db2.gz JNBTWMMEFRDXNO-SECBINFHSA-N 1 0 199.298 0.941 20 30 ACEDRO C=C(C)CNC(=O)NC[C@H]([NH3+])CC 641945489 347586838 /nfs/dbraw/zinc/58/68/38/347586838.db2.gz VRVDRBILUPOKMV-MRVPVSSYSA-N 1 0 185.271 0.599 20 30 ACEDRO C=CCN(C)C(=O)NC[C@@H]([NH3+])CC 641945423 347586869 /nfs/dbraw/zinc/58/68/69/347586869.db2.gz GOVSZKBTPVCHNS-QMMMGPOBSA-N 1 0 185.271 0.551 20 30 ACEDRO C=C(C)CNC(=O)NC[C@@H]([NH3+])CC 641945493 347586914 /nfs/dbraw/zinc/58/69/14/347586914.db2.gz VRVDRBILUPOKMV-QMMMGPOBSA-N 1 0 185.271 0.599 20 30 ACEDRO C=CCN(C)C(=O)NC[C@H]([NH3+])CC 641945415 347586943 /nfs/dbraw/zinc/58/69/43/347586943.db2.gz GOVSZKBTPVCHNS-MRVPVSSYSA-N 1 0 185.271 0.551 20 30 ACEDRO C=CC[C@@H](C)NC(=O)NC[C@H]([NH3+])CC 641947443 347587274 /nfs/dbraw/zinc/58/72/74/347587274.db2.gz AVHCSCXZHAZPMT-RKDXNWHRSA-N 1 0 199.298 0.988 20 30 ACEDRO C=CC[C@H](C)NC(=O)NC[C@H]([NH3+])CC 641947441 347587481 /nfs/dbraw/zinc/58/74/81/347587481.db2.gz AVHCSCXZHAZPMT-DTWKUNHWSA-N 1 0 199.298 0.988 20 30 ACEDRO C=CC[C@@H](C)NC(=O)NC[C@@H]([NH3+])CC 641947438 347587555 /nfs/dbraw/zinc/58/75/55/347587555.db2.gz AVHCSCXZHAZPMT-BDAKNGLRSA-N 1 0 199.298 0.988 20 30 ACEDRO C=CC[C@H](C)NC(=O)NC[C@@H]([NH3+])CC 641947442 347587626 /nfs/dbraw/zinc/58/76/26/347587626.db2.gz AVHCSCXZHAZPMT-IUCAKERBSA-N 1 0 199.298 0.988 20 30 ACEDRO CC#CCNC(=O)NCCC[NH+](C)C 641959428 347587681 /nfs/dbraw/zinc/58/76/81/347587681.db2.gz SRAICILKCWXJLP-UHFFFAOYSA-N 1 0 197.282 0.261 20 30 ACEDRO CC(C)([NH3+])CS 32153183 351426824 /nfs/dbraw/zinc/42/68/24/351426824.db2.gz WHFJUXYUXQYZSH-UHFFFAOYSA-N 1 0 105.206 0.654 20 30 ACEDRO OCC#CC[NH+]1CCCC1 34264116 351436789 /nfs/dbraw/zinc/43/67/89/351436789.db2.gz MDKIUCFNOSCYSJ-UHFFFAOYSA-N 1 0 139.198 0.078 20 30 ACEDRO CC[C@@H](CC#N)[NH2+]CCC(=O)OC 37753082 351473782 /nfs/dbraw/zinc/47/37/82/351473782.db2.gz OJGNESGWFLCEBM-QMMMGPOBSA-N 1 0 184.239 0.831 20 30 ACEDRO CC[C@H](CC#N)[NH2+]CCC(=O)OC 37753083 351473849 /nfs/dbraw/zinc/47/38/49/351473849.db2.gz OJGNESGWFLCEBM-MRVPVSSYSA-N 1 0 184.239 0.831 20 30 ACEDRO CC[NH+]1CCC(N(C)CC#N)CC1 42616554 351524529 /nfs/dbraw/zinc/52/45/29/351524529.db2.gz MVYILLNPPXZVHJ-UHFFFAOYSA-N 1 0 181.283 0.926 20 30 ACEDRO CC[C@@H](C#N)C(=O)NCCC[NH+](C)C 44811472 351540908 /nfs/dbraw/zinc/54/09/08/351540908.db2.gz KQPVCKNGLSQTCY-VIFPVBQESA-N 1 0 197.282 0.604 20 30 ACEDRO CC[C@@H](C#N)C(=O)NC[C@H](C)[NH+](C)C 45109504 351542502 /nfs/dbraw/zinc/54/25/02/351542502.db2.gz TZDZGFFDAHCWMQ-IUCAKERBSA-N 1 0 197.282 0.602 20 30 ACEDRO C=CC[NH+]1CCC(CO)CC1 47958801 351545909 /nfs/dbraw/zinc/54/59/09/351545909.db2.gz FCKGGTLREDMJCX-UHFFFAOYSA-N 1 0 155.241 0.877 20 30 ACEDRO CC[C@@H](C)[NH+]1CCN(CC#N)CC1 49805725 351549862 /nfs/dbraw/zinc/54/98/62/351549862.db2.gz NTFBOHXSGBBRCB-SNVBAGLBSA-N 1 0 181.283 0.926 20 30 ACEDRO C=C(C)C[N@@H+]1CC[C@H](CO)C1 51887738 351560009 /nfs/dbraw/zinc/56/00/09/351560009.db2.gz PYLXIGLMOXTVEO-VIFPVBQESA-N 1 0 155.241 0.877 20 30 ACEDRO CC#CC[N@@H+]1CC[C@@H](CO)C1 51887609 351560423 /nfs/dbraw/zinc/56/04/23/351560423.db2.gz UMBHUPJEFOSXOT-SECBINFHSA-N 1 0 153.225 0.324 20 30 ACEDRO C=C(C)C[N@@H+]1CC[C@@H](CO)C1 51887739 351560473 /nfs/dbraw/zinc/56/04/73/351560473.db2.gz PYLXIGLMOXTVEO-SECBINFHSA-N 1 0 155.241 0.877 20 30 ACEDRO CC#CC[N@@H+]1CC[C@H](CO)C1 51887608 351560590 /nfs/dbraw/zinc/56/05/90/351560590.db2.gz UMBHUPJEFOSXOT-VIFPVBQESA-N 1 0 153.225 0.324 20 30 ACEDRO C=CCNC(=O)[C@@]1(C)CCC[NH2+]C1 62852884 351589834 /nfs/dbraw/zinc/58/98/34/351589834.db2.gz CHNPFTCUBCXYLQ-JTQLQIEISA-N 1 0 182.267 0.678 20 30 ACEDRO C=CCNC(=O)[C@]1(C)CCC[NH2+]C1 62852885 351590039 /nfs/dbraw/zinc/59/00/39/351590039.db2.gz CHNPFTCUBCXYLQ-SNVBAGLBSA-N 1 0 182.267 0.678 20 30 ACEDRO C=CCN1C[C@@H](C)[NH2+][C@H](C)C1 70077268 351601659 /nfs/dbraw/zinc/60/16/59/351601659.db2.gz YQBHWMRQZVBSLC-RKDXNWHRSA-N 1 0 154.257 0.855 20 30 ACEDRO C=CCN1C[C@H](C)[NH2+][C@@H](C)C1 70077267 351601924 /nfs/dbraw/zinc/60/19/24/351601924.db2.gz YQBHWMRQZVBSLC-IUCAKERBSA-N 1 0 154.257 0.855 20 30 ACEDRO C=CCN1CC[NH2+][C@@H](C)C1 71495306 351611565 /nfs/dbraw/zinc/61/15/65/351611565.db2.gz TXSJQDAXVZMHKK-QMMMGPOBSA-N 1 0 140.230 0.466 20 30 ACEDRO C[NH+](C)[C@H]1CCCN(C(=O)CC#N)C1 82275147 351634932 /nfs/dbraw/zinc/63/49/32/351634932.db2.gz MVUKKMIJVAMEMY-VIFPVBQESA-N 1 0 195.266 0.453 20 30 ACEDRO C=CCNC(=O)[C@@H]1CCC[N@H+]1C 82299386 351634980 /nfs/dbraw/zinc/63/49/80/351634980.db2.gz ZCKDBRPRWYCMFE-QMMMGPOBSA-N 1 0 168.240 0.383 20 30 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378863254 409809252 /nfs/dbraw/zinc/80/92/52/409809252.db2.gz VAWNEVLZCHCOMH-JTQLQIEISA-N 1 0 185.267 0.503 20 30 ACEDRO C=CCOCC[N@H+](CC)CCCO 378863961 409809294 /nfs/dbraw/zinc/80/92/94/409809294.db2.gz WNZIVJORYTVKFV-UHFFFAOYSA-N 1 0 187.283 0.893 20 30 ACEDRO C=CCOCC[N@H+]1CCC[C@H]1CO 378864205 409810288 /nfs/dbraw/zinc/81/02/88/409810288.db2.gz XAXNTKXKUNZKRV-JTQLQIEISA-N 1 0 185.267 0.646 20 30 ACEDRO CC#CCN(C)[C@@H](CC)C(N)=O 378864406 409810385 /nfs/dbraw/zinc/81/03/85/409810385.db2.gz XHQXIQLMMAOQJE-QMMMGPOBSA-N 1 0 168.240 0.205 20 30 ACEDRO C=CCOCC[NH2+][C@H](CO)C(C)C 378866663 409812659 /nfs/dbraw/zinc/81/26/59/409812659.db2.gz CERAIRXWNRPURR-SNVBAGLBSA-N 1 0 187.283 0.796 20 30 ACEDRO C=CCOCCN1CCO[C@H](C)C1 378872583 409813157 /nfs/dbraw/zinc/81/31/57/409813157.db2.gz RNNLPZWMQAZYTH-SNVBAGLBSA-N 1 0 185.267 0.910 20 30 ACEDRO C=CCOCC[N@@H+](CCO)C(C)C 378872206 409813199 /nfs/dbraw/zinc/81/31/99/409813199.db2.gz QNXAFEMRNDSCRK-UHFFFAOYSA-N 1 0 187.283 0.892 20 30 ACEDRO 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175.231 0.750 20 30 ACEDRO C=CCNC(=O)[C@H]([NH3+])CC1CC1 83339923 630834301 /nfs/dbraw/zinc/83/43/01/630834301.db2.gz KYMVUIGYIJMWCG-MRVPVSSYSA-N 1 0 168.240 0.416 20 30 ACEDRO C=CCCCOCC[NH3+] 70592930 630835654 /nfs/dbraw/zinc/83/56/54/630835654.db2.gz ZVSRVETYYMCTKG-UHFFFAOYSA-N 1 0 129.203 0.928 20 30 ACEDRO C=CCC[NH2+][C@H](CC)CO 70591589 630835683 /nfs/dbraw/zinc/83/56/83/630835683.db2.gz JPFVMGMBVJGCNW-MRVPVSSYSA-N 1 0 143.230 0.923 20 30 ACEDRO C=CCCN(C)CC[NH2+]C 70593404 630835722 /nfs/dbraw/zinc/83/57/22/630835722.db2.gz OWVNOWFKDQTIHA-UHFFFAOYSA-N 1 0 142.246 0.714 20 30 ACEDRO NC(=[NH2+])NCCCNc1ccccn1 164687718 630835993 /nfs/dbraw/zinc/83/59/93/630835993.db2.gz KNPJORJWDRYUNN-UHFFFAOYSA-N 1 0 193.254 0.157 20 30 ACEDRO C#CC[NH2+][C@@H]1CN(C(C)=O)CC1(C)C 995279862 630836116 /nfs/dbraw/zinc/83/61/16/630836116.db2.gz MGTRFXRNURZIPG-SNVBAGLBSA-N 1 0 194.278 0.466 20 30 ACEDRO C#CC[NH2+][C@H]1CN(C(C)=O)CC1(C)C 995279822 630837508 /nfs/dbraw/zinc/83/75/08/630837508.db2.gz MGTRFXRNURZIPG-JTQLQIEISA-N 1 0 194.278 0.466 20 30 ACEDRO CC#CCC[NH2+]CCS(C)(=O)=O 165108696 630838546 /nfs/dbraw/zinc/83/85/46/630838546.db2.gz VLRFHKLQSLCNPQ-UHFFFAOYSA-N 1 0 189.280 0.034 20 30 ACEDRO C#CC(=O)N1CC[C@H]([NH+]2CCCC2)C1 82266321 630839048 /nfs/dbraw/zinc/83/90/48/630839048.db2.gz LRPHIDFIUQXQAM-JTQLQIEISA-N 1 0 192.262 0.316 20 30 ACEDRO C#CCN1CC[N@@H+](C)C(C)(C)C1 82484368 630839288 /nfs/dbraw/zinc/83/92/88/630839288.db2.gz XQVRIQBFBQMTQG-UHFFFAOYSA-N 1 0 166.268 0.646 20 30 ACEDRO C#CC(=O)N1CC[C@@H]([NH+]2CCCC2)C1 82266322 630839681 /nfs/dbraw/zinc/83/96/81/630839681.db2.gz LRPHIDFIUQXQAM-SNVBAGLBSA-N 1 0 192.262 0.316 20 30 ACEDRO C#CCC[NH+]1CCN(CC#N)CC1 82427315 630839923 /nfs/dbraw/zinc/83/99/23/630839923.db2.gz JSZFFPYHXBNJMZ-UHFFFAOYSA-N 1 0 177.251 0.151 20 30 ACEDRO C=C(C)CC[NH+]1CC(NC(C)=O)C1 1030038562 630840109 /nfs/dbraw/zinc/84/01/09/630840109.db2.gz MUVWDKJQMRYTQF-UHFFFAOYSA-N 1 0 182.267 0.773 20 30 ACEDRO C#CCN1CC[N@H+](C)[C@@H](C)C1 82484364 630840469 /nfs/dbraw/zinc/84/04/69/630840469.db2.gz KAMGPVIKJJWFKR-VIFPVBQESA-N 1 0 152.241 0.256 20 30 ACEDRO C#CCN1CC[N@H+](C)[C@H](C)C1 82484363 630840649 /nfs/dbraw/zinc/84/06/49/630840649.db2.gz KAMGPVIKJJWFKR-SECBINFHSA-N 1 0 152.241 0.256 20 30 ACEDRO C#CC[N@@H+](C)C[C@@H]1CCCOC1 82545176 630841500 /nfs/dbraw/zinc/84/15/00/630841500.db2.gz JIAMOMHAYDLZIN-JTQLQIEISA-N 1 0 167.252 0.978 20 30 ACEDRO C#CCNC(=O)N1CCCC[C@@H]1C[NH3+] 82637492 630842128 /nfs/dbraw/zinc/84/21/28/630842128.db2.gz RCWHJKNZEXKAMN-SECBINFHSA-N 1 0 195.266 0.142 20 30 ACEDRO C#CCC[N@@H+](CC)CC(=O)N(C)C 82493883 630842435 /nfs/dbraw/zinc/84/24/35/630842435.db2.gz IJCOEUVUBLQGQD-UHFFFAOYSA-N 1 0 182.267 0.420 20 30 ACEDRO C#CCC[N@H+]1CCC[C@@H]1C(=O)NC 82493906 630842771 /nfs/dbraw/zinc/84/27/71/630842771.db2.gz XAMSGRPJOMCISB-SECBINFHSA-N 1 0 180.251 0.220 20 30 ACEDRO C#CCC[N@@H+]1CCO[C@H](C)C1 82495748 630842975 /nfs/dbraw/zinc/84/29/75/630842975.db2.gz YSBYLWRPVYWUPG-SECBINFHSA-N 1 0 153.225 0.730 20 30 ACEDRO C#CC[N@@H+](C)C[C@H]1CCCOC1 82545177 630843155 /nfs/dbraw/zinc/84/31/55/630843155.db2.gz JIAMOMHAYDLZIN-SNVBAGLBSA-N 1 0 167.252 0.978 20 30 ACEDRO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(C)=O 1032236095 630843304 /nfs/dbraw/zinc/84/33/04/630843304.db2.gz VBIYRSOQWJIKME-UWVGGRQHSA-N 1 0 180.251 0.477 20 30 ACEDRO C#CCC[N@H+]1CCOC[C@H]1C 82495756 630843336 /nfs/dbraw/zinc/84/33/36/630843336.db2.gz JKKVGFFTWIAQLX-SECBINFHSA-N 1 0 153.225 0.730 20 30 ACEDRO C#CCC[N@@H+](C)CCOC 82493847 630843479 /nfs/dbraw/zinc/84/34/79/630843479.db2.gz BNTAOEVVNMFVTB-UHFFFAOYSA-N 1 0 141.214 0.588 20 30 ACEDRO C#CCC[N@H+](CC(N)=O)CC(C)C 82493953 630843623 /nfs/dbraw/zinc/84/36/23/630843623.db2.gz NBXIUSXTIPDZEA-UHFFFAOYSA-N 1 0 182.267 0.453 20 30 ACEDRO N#Cc1cc(COC2C[NH2+]C2)ccn1 82668652 630843746 /nfs/dbraw/zinc/84/37/46/630843746.db2.gz IGZCVPDMWVIURX-UHFFFAOYSA-N 1 0 189.218 0.442 20 30 ACEDRO C#CCC[N@H+]1CCCC[C@@H]1C(=O)NC 82493911 630843842 /nfs/dbraw/zinc/84/38/42/630843842.db2.gz SWXPXSOTKUXXTK-SNVBAGLBSA-N 1 0 194.278 0.610 20 30 ACEDRO C#CCNC(=O)N1CCCC[C@H]1C[NH3+] 82637493 630844047 /nfs/dbraw/zinc/84/40/47/630844047.db2.gz RCWHJKNZEXKAMN-VIFPVBQESA-N 1 0 195.266 0.142 20 30 ACEDRO CC#CCN1C[C@@H]2C[C@H]1CN2C(C)=O 1032240787 630845178 /nfs/dbraw/zinc/84/51/78/630845178.db2.gz HNQIMGNGXJBZQJ-QWRGUYRKSA-N 1 0 192.262 0.315 20 30 ACEDRO C#CCC[N@H+]1C[C@@H]2C[C@H]1CN2C(C)=O 1032240385 630845249 /nfs/dbraw/zinc/84/52/49/630845249.db2.gz PIGQLRBHXXULBH-QWRGUYRKSA-N 1 0 192.262 0.315 20 30 ACEDRO C=C(C)C[N@@H+]1C[C@@H]2C[C@H]1CN2C(C)=O 1032238873 630845575 /nfs/dbraw/zinc/84/55/75/630845575.db2.gz ZLBDDODILWUWMT-QWRGUYRKSA-N 1 0 194.278 0.868 20 30 ACEDRO C=CCC[N@H+]1C[C@@H]2C[C@H]1CN2C(C)=O 1032240822 630846423 /nfs/dbraw/zinc/84/64/23/630846423.db2.gz JDOIGUJAJHHYKX-QWRGUYRKSA-N 1 0 194.278 0.868 20 30 ACEDRO CC(C)C[N@@H+]1CC[C@@](O)(CC#N)C1 592146897 630848433 /nfs/dbraw/zinc/84/84/33/630848433.db2.gz LAKOIZWJWRCEJT-JTQLQIEISA-N 1 0 182.267 0.993 20 30 ACEDRO C=CC[N@H+]1CC[C@@](O)(CC#N)C1 592146855 630848458 /nfs/dbraw/zinc/84/84/58/630848458.db2.gz GNDCDEDFYPNEMK-VIFPVBQESA-N 1 0 166.224 0.523 20 30 ACEDRO CC(C)C[N@@H+]1CC[C@](O)(CC#N)C1 592146904 630848498 /nfs/dbraw/zinc/84/84/98/630848498.db2.gz LAKOIZWJWRCEJT-SNVBAGLBSA-N 1 0 182.267 0.993 20 30 ACEDRO C=CC[N@H+]1CC[C@](O)(CC#N)C1 592146850 630848510 /nfs/dbraw/zinc/84/85/10/630848510.db2.gz GNDCDEDFYPNEMK-SECBINFHSA-N 1 0 166.224 0.523 20 30 ACEDRO COCCC[N@@H+]1CC[C@@](O)(CC#N)C1 592146976 630848542 /nfs/dbraw/zinc/84/85/42/630848542.db2.gz LJTUDVQKHVUVKL-JTQLQIEISA-N 1 0 198.266 0.373 20 30 ACEDRO C=C(Cl)CNC(=O)C[NH2+]C(C)C 167947681 630851389 /nfs/dbraw/zinc/85/13/89/630851389.db2.gz FEEMZZQJCIOPGT-UHFFFAOYSA-N 1 0 190.674 0.853 20 30 ACEDRO C=C(Cl)CNC(=O)[C@H](C)[C@@H](C)[NH3+] 167946138 630851405 /nfs/dbraw/zinc/85/14/05/630851405.db2.gz JUZZZTMUDFJZMG-RNFRBKRXSA-N 1 0 190.674 0.838 20 30 ACEDRO C=C(Cl)CNC(=O)[C@H](C)[NH2+]C 167944026 630851442 /nfs/dbraw/zinc/85/14/42/630851442.db2.gz GVJZMXXRPXXFOH-LURJTMIESA-N 1 0 176.647 0.463 20 30 ACEDRO C=C(Cl)CNC(=O)[C@@H](C)C[NH3+] 167944246 630851450 /nfs/dbraw/zinc/85/14/50/630851450.db2.gz FVKDHYPJSMPRPU-YFKPBYRVSA-N 1 0 176.647 0.450 20 30 ACEDRO C=C(Cl)CNC(=O)[C@H](C)[C@H](C)[NH3+] 167946351 630851508 /nfs/dbraw/zinc/85/15/08/630851508.db2.gz JUZZZTMUDFJZMG-RQJHMYQMSA-N 1 0 190.674 0.838 20 30 ACEDRO C=C(Cl)CNC(=O)[C@@H](C)[C@@H](C)[NH3+] 167946062 630851647 /nfs/dbraw/zinc/85/16/47/630851647.db2.gz JUZZZTMUDFJZMG-NKWVEPMBSA-N 1 0 190.674 0.838 20 30 ACEDRO C=C(Cl)CNC(=O)[C@@H](C)[C@H](C)[NH3+] 167946249 630851669 /nfs/dbraw/zinc/85/16/69/630851669.db2.gz JUZZZTMUDFJZMG-BQBZGAKWSA-N 1 0 190.674 0.838 20 30 ACEDRO C=C(Cl)CNC(=O)CC[NH2+]C 167947898 630851719 /nfs/dbraw/zinc/85/17/19/630851719.db2.gz BCPFAJVPZUZCCH-UHFFFAOYSA-N 1 0 176.647 0.465 20 30 ACEDRO C=C[C@H](C)[NH2+][C@@H](C)CCO 226727757 630852182 /nfs/dbraw/zinc/85/21/82/630852182.db2.gz ZWOJPNKYHDLKTP-YUMQZZPRSA-N 1 0 143.230 0.921 20 30 ACEDRO C=C[C@@H](C)[NH2+][C@@H](C)CCO 226727747 630852289 /nfs/dbraw/zinc/85/22/89/630852289.db2.gz ZWOJPNKYHDLKTP-SFYZADRCSA-N 1 0 143.230 0.921 20 30 ACEDRO C#CCCC[NH2+]Cc1cnnn1C 227127173 630853078 /nfs/dbraw/zinc/85/30/78/630853078.db2.gz WZISHALFTQVICE-UHFFFAOYSA-N 1 0 178.239 0.318 20 30 ACEDRO C=C(Cl)C[NH2+]C(C)(C)CC(N)=O 227060545 630853917 /nfs/dbraw/zinc/85/39/17/630853917.db2.gz FSUHWQALFSBVLV-UHFFFAOYSA-N 1 0 190.674 0.983 20 30 ACEDRO C#CC[N@H+]1CC[C@H](C)[C@@H]1CO 227186073 630855591 /nfs/dbraw/zinc/85/55/91/630855591.db2.gz SNKUFGRCNDRWQO-IUCAKERBSA-N 1 0 153.225 0.322 20 30 ACEDRO C#CCC[N@H+]1CC[C@@H](C)[C@@H]1CO 227178404 630855779 /nfs/dbraw/zinc/85/57/79/630855779.db2.gz PWUIGUUKCKNOOF-ZJUUUORDSA-N 1 0 167.252 0.712 20 30 ACEDRO CCCCOCCCNC(=[NH2+])NC 59537625 630855876 /nfs/dbraw/zinc/85/58/76/630855876.db2.gz CPCWJBMGAFCIIP-UHFFFAOYSA-N 1 0 187.287 0.727 20 30 ACEDRO CNC(=[NH2+])NCCCCCCO 59537971 630856133 /nfs/dbraw/zinc/85/61/33/630856133.db2.gz OPLBPNMTDKHHHV-UHFFFAOYSA-N 1 0 173.260 0.073 20 30 ACEDRO NC(=[NH2+])NCc1cccc(O)c1 196287863 630856293 /nfs/dbraw/zinc/85/62/93/630856293.db2.gz LFGTXGSOPWKGAV-UHFFFAOYSA-N 1 0 165.196 0.166 20 30 ACEDRO C#CCCC[N@H+](CC)CCO 60051911 630858141 /nfs/dbraw/zinc/85/81/41/630858141.db2.gz WWACGISBDGZVME-UHFFFAOYSA-N 1 0 155.241 0.714 20 30 ACEDRO C=CC[NH2+]C1CC(N(C)C(C)=O)C1 998324755 630858197 /nfs/dbraw/zinc/85/81/97/630858197.db2.gz RZZXBXUBDVVYHC-UHFFFAOYSA-N 1 0 182.267 0.771 20 30 ACEDRO C=CC[NH2+][C@H]1CCCN(C(C)=O)C1 998306630 630858209 /nfs/dbraw/zinc/85/82/09/630858209.db2.gz MAEDZTKVTHQRCU-JTQLQIEISA-N 1 0 182.267 0.773 20 30 ACEDRO C#CC[NH2+][C@H]1CCCN(C(=O)CC)C1 998312997 630858269 /nfs/dbraw/zinc/85/82/69/630858269.db2.gz NDBJMMUHUFPIMU-JTQLQIEISA-N 1 0 194.278 0.610 20 30 ACEDRO C#CC[NH2+][C@H]1CCCN(C(C)=O)C1 998305897 630858441 /nfs/dbraw/zinc/85/84/41/630858441.db2.gz HHLKERUYSLKKQP-JTQLQIEISA-N 1 0 180.251 0.220 20 30 ACEDRO COCC[NH+]=C(N(C)C)N(C)C 197577935 630858493 /nfs/dbraw/zinc/85/84/93/630858493.db2.gz HTQIYMYJFFMEOA-UHFFFAOYSA-N 1 0 173.260 0.112 20 30 ACEDRO C#CC[NH2+][C@@H]1CCCN(C(=O)CC)C1 998313008 630858516 /nfs/dbraw/zinc/85/85/16/630858516.db2.gz NDBJMMUHUFPIMU-SNVBAGLBSA-N 1 0 194.278 0.610 20 30 ACEDRO C#CC[NH2+]C1CC(N(C)C(=O)CC)C1 998321142 630858691 /nfs/dbraw/zinc/85/86/91/630858691.db2.gz MINSMNPYOMTCAX-UHFFFAOYSA-N 1 0 194.278 0.609 20 30 ACEDRO C=CC[NH2+][C@@H]1CCCN(C(C)=O)C1 998306868 630858758 /nfs/dbraw/zinc/85/87/58/630858758.db2.gz MAEDZTKVTHQRCU-SNVBAGLBSA-N 1 0 182.267 0.773 20 30 ACEDRO COCCCCCNC(N)=[NH2+] 60073098 630858820 /nfs/dbraw/zinc/85/88/20/630858820.db2.gz HEADQURXYWNEFQ-UHFFFAOYSA-N 1 0 159.233 0.077 20 30 ACEDRO C#CC[NH2+]C1CC(N(C)C(C)=O)C1 998324169 630858857 /nfs/dbraw/zinc/85/88/57/630858857.db2.gz MOCWTOGMPZRQSA-UHFFFAOYSA-N 1 0 180.251 0.219 20 30 ACEDRO C#CC[NH2+][C@@H]1CCCN(C(C)=O)C1 998305937 630859052 /nfs/dbraw/zinc/85/90/52/630859052.db2.gz HHLKERUYSLKKQP-SNVBAGLBSA-N 1 0 180.251 0.220 20 30 ACEDRO CC#CC[N@@H+]1CC[C@H](N(C)C(C)=O)C1 1032849036 630867179 /nfs/dbraw/zinc/86/71/79/630867179.db2.gz VYMIFDVJIBRDCS-NSHDSACASA-N 1 0 194.278 0.562 20 30 ACEDRO C=CC[N@H+]1CC[C@@H](N(C)C(C)=O)C1 1032844949 630867658 /nfs/dbraw/zinc/86/76/58/630867658.db2.gz BTLQUNPTELIYQI-SNVBAGLBSA-N 1 0 182.267 0.725 20 30 ACEDRO C#CC[N@H+]1CC[C@H](N(C)C(=O)CC)C1 1032845111 630867847 /nfs/dbraw/zinc/86/78/47/630867847.db2.gz LUOGBJJEFUUSHJ-JTQLQIEISA-N 1 0 194.278 0.562 20 30 ACEDRO CC#CC[N@@H+]1CC[C@@H](N(C)C(C)=O)C1 1032849035 630868012 /nfs/dbraw/zinc/86/80/12/630868012.db2.gz VYMIFDVJIBRDCS-LLVKDONJSA-N 1 0 194.278 0.562 20 30 ACEDRO C#CC[N@H+]1CC[C@@H](N(C)C(=O)CC)C1 1032845112 630868854 /nfs/dbraw/zinc/86/88/54/630868854.db2.gz LUOGBJJEFUUSHJ-SNVBAGLBSA-N 1 0 194.278 0.562 20 30 ACEDRO C=CC[N@H+]1CC[C@H](N(C)C(C)=O)C1 1032844948 630869073 /nfs/dbraw/zinc/86/90/73/630869073.db2.gz BTLQUNPTELIYQI-JTQLQIEISA-N 1 0 182.267 0.725 20 30 ACEDRO C#C[C@@H](C)NCc1ccn(C)n1 229549861 630869170 /nfs/dbraw/zinc/86/91/70/630869170.db2.gz XWNWPTUVNRXBFV-MRVPVSSYSA-N 1 0 163.224 0.531 20 30 ACEDRO C#CC[N@H+]1CC[C@@H](N(C)C(C)=O)C1 1032845022 630869338 /nfs/dbraw/zinc/86/93/38/630869338.db2.gz PANRECPOXLWIBQ-SNVBAGLBSA-N 1 0 180.251 0.172 20 30 ACEDRO C#C[C@@H](C)[NH2+]C[C@@]1(OC)CCOC1 229555083 630869483 /nfs/dbraw/zinc/86/94/83/630869483.db2.gz BVFVKWOOSUKXRA-ZJUUUORDSA-N 1 0 183.251 0.403 20 30 ACEDRO C#C[C@@H](CC)[NH2+][C@H](C)CCO 229551087 630869585 /nfs/dbraw/zinc/86/95/85/630869585.db2.gz IRLPWLFOEGAGRN-BDAKNGLRSA-N 1 0 155.241 0.759 20 30 ACEDRO C#C[C@@H](C)[NH2+]C[C@]1(OC)CCOC1 229555074 630869654 /nfs/dbraw/zinc/86/96/54/630869654.db2.gz BVFVKWOOSUKXRA-NXEZZACHSA-N 1 0 183.251 0.403 20 30 ACEDRO C#C[C@H](C)NCc1ccn(C)n1 229549868 630869843 /nfs/dbraw/zinc/86/98/43/630869843.db2.gz XWNWPTUVNRXBFV-QMMMGPOBSA-N 1 0 163.224 0.531 20 30 ACEDRO C#C[C@H](CC)NCc1ccn(C)n1 229549806 630869972 /nfs/dbraw/zinc/86/99/72/630869972.db2.gz WZDHSQRWYHORFH-SECBINFHSA-N 1 0 177.251 0.922 20 30 ACEDRO C#C[C@H](C)[NH2+]C[C@]1(OC)CCOC1 229555056 630870092 /nfs/dbraw/zinc/87/00/92/630870092.db2.gz BVFVKWOOSUKXRA-VHSXEESVSA-N 1 0 183.251 0.403 20 30 ACEDRO C#C[C@@H](CC)[NH2+]C[C@@]1(OC)CCOC1 229555000 630870098 /nfs/dbraw/zinc/87/00/98/630870098.db2.gz YZNCYEWZQQIOSK-QWRGUYRKSA-N 1 0 197.278 0.793 20 30 ACEDRO C#C[C@H](CC)[NH2+][C@@H](C)CCO 229551079 630870111 /nfs/dbraw/zinc/87/01/11/630870111.db2.gz IRLPWLFOEGAGRN-DTWKUNHWSA-N 1 0 155.241 0.759 20 30 ACEDRO C#CC[N@H+]1CC[C@H](N(C)C(C)=O)C1 1032845021 630870147 /nfs/dbraw/zinc/87/01/47/630870147.db2.gz PANRECPOXLWIBQ-JTQLQIEISA-N 1 0 180.251 0.172 20 30 ACEDRO C#C[C@H](CC)[NH2+]C[C@]1(OC)CCOC1 229554992 630870218 /nfs/dbraw/zinc/87/02/18/630870218.db2.gz YZNCYEWZQQIOSK-GHMZBOCLSA-N 1 0 197.278 0.793 20 30 ACEDRO C#C[C@H](CC)[NH2+]C[C@@]1(OC)CCOC1 229555011 630870282 /nfs/dbraw/zinc/87/02/82/630870282.db2.gz YZNCYEWZQQIOSK-MNOVXSKESA-N 1 0 197.278 0.793 20 30 ACEDRO C#C[C@H](C)[NH2+]C[C@@]1(OC)CCOC1 229555066 630870288 /nfs/dbraw/zinc/87/02/88/630870288.db2.gz BVFVKWOOSUKXRA-UWVGGRQHSA-N 1 0 183.251 0.403 20 30 ACEDRO C#C[C@H](CC)[NH2+][C@H](C)CCO 229551092 630870584 /nfs/dbraw/zinc/87/05/84/630870584.db2.gz IRLPWLFOEGAGRN-RKDXNWHRSA-N 1 0 155.241 0.759 20 30 ACEDRO C#C[C@@H](CC)NCc1ccn(C)n1 229549798 630870630 /nfs/dbraw/zinc/87/06/30/630870630.db2.gz WZDHSQRWYHORFH-VIFPVBQESA-N 1 0 177.251 0.922 20 30 ACEDRO C#C[C@@H](CC)[NH2+]C1CCS(=O)CC1 229557503 630870699 /nfs/dbraw/zinc/87/06/99/630870699.db2.gz KPFYTEQHMPVGSD-JBLZRFIASA-N 1 0 199.319 0.899 20 30 ACEDRO C#CCCCC[NH2+]CCC(N)=O 229676329 630871017 /nfs/dbraw/zinc/87/10/17/630871017.db2.gz GGEJZHWORVGMES-UHFFFAOYSA-N 1 0 168.240 0.255 20 30 ACEDRO C#CCCCC[NH2+]C[C@H](O)COCC 229677780 630871112 /nfs/dbraw/zinc/87/11/12/630871112.db2.gz KHWDFGYKLRJOSF-NSHDSACASA-N 1 0 199.294 0.777 20 30 ACEDRO C#CC[NH2+]CC(=O)NCCCC(C)C 86156966 630871135 /nfs/dbraw/zinc/87/11/35/630871135.db2.gz MZSAHZYUIMBSCR-UHFFFAOYSA-N 1 0 196.294 0.762 20 30 ACEDRO C#CCCCC[NH2+]Cc1cn(C)nn1 229743470 630871810 /nfs/dbraw/zinc/87/18/10/630871810.db2.gz OWJFAGWFQXJPDO-UHFFFAOYSA-N 1 0 192.266 0.708 20 30 ACEDRO C#CCC[N@H+]1CC[C@@H](N(C)C(C)=O)C1 1032850770 630872208 /nfs/dbraw/zinc/87/22/08/630872208.db2.gz FEJPUEISXAHSCG-LLVKDONJSA-N 1 0 194.278 0.562 20 30 ACEDRO C#CCC[N@H+]1CC[C@H](N(C)C(C)=O)C1 1032850773 630872792 /nfs/dbraw/zinc/87/27/92/630872792.db2.gz FEJPUEISXAHSCG-NSHDSACASA-N 1 0 194.278 0.562 20 30 ACEDRO C#CCC[N@H+]1CC[C@](C)(O)C1 230072790 630872830 /nfs/dbraw/zinc/87/28/30/630872830.db2.gz ILYNSVZALQQWKS-VIFPVBQESA-N 1 0 153.225 0.466 20 30 ACEDRO C#CCC[N@H+]1C[C@H](C)O[C@@H](CO)C1 230008283 630872849 /nfs/dbraw/zinc/87/28/49/630872849.db2.gz OKUJSBSNXPIVME-VHSXEESVSA-N 1 0 183.251 0.091 20 30 ACEDRO C#CCCC[NH2+]C[C@@H](O)CC 229977194 630874092 /nfs/dbraw/zinc/87/40/92/630874092.db2.gz VDNFKSUVJBMFCO-VIFPVBQESA-N 1 0 155.241 0.760 20 30 ACEDRO C#CCCC[N@H+]1C[C@H](C)O[C@@H](CO)C1 230008259 630874389 /nfs/dbraw/zinc/87/43/89/630874389.db2.gz JMSSSNJQZOVHER-WDEREUQCSA-N 1 0 197.278 0.481 20 30 ACEDRO C#CCCC[N@H+]1C[C@@H](C)O[C@@H](CO)C1 230008253 630874430 /nfs/dbraw/zinc/87/44/30/630874430.db2.gz JMSSSNJQZOVHER-GHMZBOCLSA-N 1 0 197.278 0.481 20 30 ACEDRO C#CCC[N@H+]1C[C@@H](C)O[C@@H](CO)C1 230008278 630874674 /nfs/dbraw/zinc/87/46/74/630874674.db2.gz OKUJSBSNXPIVME-NXEZZACHSA-N 1 0 183.251 0.091 20 30 ACEDRO CC[C@H](O)C[NH2+][C@H](C)CC#N 229977415 630875188 /nfs/dbraw/zinc/87/51/88/630875188.db2.gz XZNORWWLFYQVFC-SFYZADRCSA-N 1 0 156.229 0.649 20 30 ACEDRO CC[C@H](O)C[NH2+][C@@H](C)CC#N 229977406 630875331 /nfs/dbraw/zinc/87/53/31/630875331.db2.gz XZNORWWLFYQVFC-YUMQZZPRSA-N 1 0 156.229 0.649 20 30 ACEDRO C#CCC[N@@H+](C)CC(C)(C)O 86274469 630875516 /nfs/dbraw/zinc/87/55/16/630875516.db2.gz ZUTFNGXHYTWYTN-UHFFFAOYSA-N 1 0 155.241 0.712 20 30 ACEDRO C#CCC[NH2+]C1(CO)CCOCC1 230318741 630875954 /nfs/dbraw/zinc/87/59/54/630875954.db2.gz JCRDLPQMGNLHEA-UHFFFAOYSA-N 1 0 183.251 0.141 20 30 ACEDRO C#CCC[N@@H+](C)C[C@H](C)C(=O)NC 230319315 630876170 /nfs/dbraw/zinc/87/61/70/630876170.db2.gz XUNACEWYHIYPCK-VIFPVBQESA-N 1 0 182.267 0.324 20 30 ACEDRO C#CCC[N@@H+](C)C[C@@H](C)C(=O)NC 230319312 630876543 /nfs/dbraw/zinc/87/65/43/630876543.db2.gz XUNACEWYHIYPCK-SECBINFHSA-N 1 0 182.267 0.324 20 30 ACEDRO C#CCC[N@H+]1CCC[C@H](C(=O)NC)C1 230319229 630876828 /nfs/dbraw/zinc/87/68/28/630876828.db2.gz XRRMQFHZLMJSPK-JTQLQIEISA-N 1 0 194.278 0.468 20 30 ACEDRO C=CCONC(=O)NC[C@H]1CC[N@H+]1C 922767519 630876870 /nfs/dbraw/zinc/87/68/70/630876870.db2.gz TXTZFJNDEJNKQJ-MRVPVSSYSA-N 1 0 199.254 0.107 20 30 ACEDRO C=CCONC(=O)NC[C@@H]1CC[N@H+]1C 922767520 630877350 /nfs/dbraw/zinc/87/73/50/630877350.db2.gz TXTZFJNDEJNKQJ-QMMMGPOBSA-N 1 0 199.254 0.107 20 30 ACEDRO C#CC[N@H+]1CCC[C@@](C)(O)CC1 230374441 630877841 /nfs/dbraw/zinc/87/78/41/630877841.db2.gz QCYMBFKWOHQPLU-SNVBAGLBSA-N 1 0 167.252 0.857 20 30 ACEDRO C#CCC[N@@H+](C)CCC(=O)NC 230318682 630878337 /nfs/dbraw/zinc/87/83/37/630878337.db2.gz NNDCRPARRRHRCN-UHFFFAOYSA-N 1 0 168.240 0.078 20 30 ACEDRO C#CCC[N@H+]1CCC[C@@H](C(=O)NC)C1 230319225 630878559 /nfs/dbraw/zinc/87/85/59/630878559.db2.gz XRRMQFHZLMJSPK-SNVBAGLBSA-N 1 0 194.278 0.468 20 30 ACEDRO C#CC[N@H+]1CCC[C@](C)(O)CC1 230374445 630879007 /nfs/dbraw/zinc/87/90/07/630879007.db2.gz QCYMBFKWOHQPLU-JTQLQIEISA-N 1 0 167.252 0.857 20 30 ACEDRO C#CCC[N@H+]1CC[C@H](C)[C@@H](CO)C1 700437773 630880420 /nfs/dbraw/zinc/88/04/20/630880420.db2.gz OFWOANQKMHBAEB-WDEREUQCSA-N 1 0 181.279 0.960 20 30 ACEDRO C#CCC[N@H+]1CC[C@@H](C)[C@H](CO)C1 700437770 630880963 /nfs/dbraw/zinc/88/09/63/630880963.db2.gz OFWOANQKMHBAEB-MNOVXSKESA-N 1 0 181.279 0.960 20 30 ACEDRO C#CCCC[NH2+]C(C)(C)CC(N)=O 230651848 630881000 /nfs/dbraw/zinc/88/10/00/630881000.db2.gz UGWWLIUQFRQZFM-UHFFFAOYSA-N 1 0 182.267 0.643 20 30 ACEDRO C#CCC[NH2+]C(C)(C)CC(N)=O 230651293 630881446 /nfs/dbraw/zinc/88/14/46/630881446.db2.gz IJQXQTSQVPMEEQ-UHFFFAOYSA-N 1 0 168.240 0.253 20 30 ACEDRO C#CCC[N@H+]1CC[C@@H](C)[C@@H](CO)C1 700437768 630882536 /nfs/dbraw/zinc/88/25/36/630882536.db2.gz OFWOANQKMHBAEB-GHMZBOCLSA-N 1 0 181.279 0.960 20 30 ACEDRO C#CCC[N@H+]1CC[C@H](C)[C@H](CO)C1 700437771 630882780 /nfs/dbraw/zinc/88/27/80/630882780.db2.gz OFWOANQKMHBAEB-QWRGUYRKSA-N 1 0 181.279 0.960 20 30 ACEDRO C#CCCC[NH2+]Cc1ncc[nH]1 230705580 630883797 /nfs/dbraw/zinc/88/37/97/630883797.db2.gz PLLHWTWLKSSUGD-UHFFFAOYSA-N 1 0 163.224 0.913 20 30 ACEDRO C#CC[N@H+]1CC[C@H](N(CC)C(C)=O)C1 1033715986 630884420 /nfs/dbraw/zinc/88/44/20/630884420.db2.gz PCKQQHJDTZYWMW-NSHDSACASA-N 1 0 194.278 0.562 20 30 ACEDRO C#CC[N@H+]1CC[C@@H](N(CC)C(C)=O)C1 1033715985 630884586 /nfs/dbraw/zinc/88/45/86/630884586.db2.gz PCKQQHJDTZYWMW-LLVKDONJSA-N 1 0 194.278 0.562 20 30 ACEDRO C#CCCC[NH2+]Cc1cc[nH]n1 230705592 630884859 /nfs/dbraw/zinc/88/48/59/630884859.db2.gz OQMBTERIBHVECD-UHFFFAOYSA-N 1 0 163.224 0.913 20 30 ACEDRO C#CCCC[NH2+]Cc1cnc[nH]1 230705997 630885582 /nfs/dbraw/zinc/88/55/82/630885582.db2.gz FNFFKGUVEGEXDS-UHFFFAOYSA-N 1 0 163.224 0.913 20 30 ACEDRO CC[NH2+]CC(=O)N(C)[C@H](C)CC#N 63093106 630886458 /nfs/dbraw/zinc/88/64/58/630886458.db2.gz NFJCMFBXBMLRRY-MRVPVSSYSA-N 1 0 183.255 0.356 20 30 ACEDRO C#CC[NH2+][C@@H](CO)c1ccccc1 63002088 630887489 /nfs/dbraw/zinc/88/74/89/630887489.db2.gz VHMASYIZNXMSAU-NSHDSACASA-N 1 0 175.231 0.943 20 30 ACEDRO C#CC[NH2+][C@H](CCO)C(C)C 231041295 630888300 /nfs/dbraw/zinc/88/83/00/630888300.db2.gz FTNYKBDVAMUETC-SECBINFHSA-N 1 0 155.241 0.616 20 30 ACEDRO C#CC[NH2+][C@@H](CCO)C(C)C 231041292 630888808 /nfs/dbraw/zinc/88/88/08/630888808.db2.gz FTNYKBDVAMUETC-VIFPVBQESA-N 1 0 155.241 0.616 20 30 ACEDRO CC[NH2+]CC(=O)N(C)[C@@H](C)CC#N 63093104 630889422 /nfs/dbraw/zinc/88/94/22/630889422.db2.gz NFJCMFBXBMLRRY-QMMMGPOBSA-N 1 0 183.255 0.356 20 30 ACEDRO C#CC[NH2+][C@H](CO)c1ccccc1 63002089 630889476 /nfs/dbraw/zinc/88/94/76/630889476.db2.gz VHMASYIZNXMSAU-LLVKDONJSA-N 1 0 175.231 0.943 20 30 ACEDRO C=CCC[C@@H](O)CN(C)[C@@H](C)C[NH3+] 923288728 630892699 /nfs/dbraw/zinc/89/26/99/630892699.db2.gz AFBSLHULEXLKDV-VHSXEESVSA-N 1 0 186.299 0.593 20 30 ACEDRO C=CCC[C@H](O)CN1CC[C@H]([NH2+]C)C1 923277841 630892821 /nfs/dbraw/zinc/89/28/21/630892821.db2.gz LYBBEPUNMPGGLA-QWRGUYRKSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@H](O)CN1CCC[C@@H]1C[NH3+] 923292987 630892836 /nfs/dbraw/zinc/89/28/36/630892836.db2.gz NNRJCUUASWCDLN-MNOVXSKESA-N 1 0 198.310 0.737 20 30 ACEDRO C=CCC[C@H](O)CN(C)[C@@H]1CC[NH2+]C1 923285263 630893141 /nfs/dbraw/zinc/89/31/41/630893141.db2.gz BELSMHYMCCYIRR-MNOVXSKESA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@@H](O)CN1CC[NH2+]C[C@@H]1C 923279755 630893277 /nfs/dbraw/zinc/89/32/77/630893277.db2.gz CQBISQKNYVHZJZ-WDEREUQCSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@H](O)CN1CC[NH2+][C@H](C)C1 923286733 630893385 /nfs/dbraw/zinc/89/33/85/630893385.db2.gz NLUNFYFHKNWORT-MNOVXSKESA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@@H](O)CN(C)[C@H](C)C[NH3+] 923288721 630893423 /nfs/dbraw/zinc/89/34/23/630893423.db2.gz AFBSLHULEXLKDV-NXEZZACHSA-N 1 0 186.299 0.593 20 30 ACEDRO C=CCC[C@@H](O)CN1CC[C@H]([NH2+]C)C1 923277842 630893566 /nfs/dbraw/zinc/89/35/66/630893566.db2.gz LYBBEPUNMPGGLA-WDEREUQCSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@@H](O)C[N@H+](C)CCC[NH3+] 923290145 630893700 /nfs/dbraw/zinc/89/37/00/630893700.db2.gz DAWCNNDQGXXDAO-SNVBAGLBSA-N 1 0 186.299 0.594 20 30 ACEDRO C=CCC[C@H](O)CN1CC[NH2+][C@@H](C)C1 923286734 630893854 /nfs/dbraw/zinc/89/38/54/630893854.db2.gz NLUNFYFHKNWORT-QWRGUYRKSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@H](O)CN1CC[NH2+]C[C@H]1C 923279752 630893976 /nfs/dbraw/zinc/89/39/76/630893976.db2.gz CQBISQKNYVHZJZ-MNOVXSKESA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@@H](O)CN(C)[C@@H]1CC[NH2+]C1 923285262 630894131 /nfs/dbraw/zinc/89/41/31/630894131.db2.gz BELSMHYMCCYIRR-GHMZBOCLSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@H](O)CN1CC[C@@H]([NH2+]C)C1 923277840 630894471 /nfs/dbraw/zinc/89/44/71/630894471.db2.gz LYBBEPUNMPGGLA-MNOVXSKESA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@@H](O)CN1CCC[C@@H]1C[NH3+] 923292986 630894480 /nfs/dbraw/zinc/89/44/80/630894480.db2.gz NNRJCUUASWCDLN-GHMZBOCLSA-N 1 0 198.310 0.737 20 30 ACEDRO C=CCC[C@H](O)CN(C)[C@H]1CC[NH2+]C1 923285265 630894516 /nfs/dbraw/zinc/89/45/16/630894516.db2.gz BELSMHYMCCYIRR-QWRGUYRKSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@H](O)CN(C)[C@H](C)C[NH3+] 923288729 630894557 /nfs/dbraw/zinc/89/45/57/630894557.db2.gz AFBSLHULEXLKDV-ZJUUUORDSA-N 1 0 186.299 0.593 20 30 ACEDRO C=CCC[C@H](O)CN(C)[C@@H](C)C[NH3+] 923288727 630894630 /nfs/dbraw/zinc/89/46/30/630894630.db2.gz AFBSLHULEXLKDV-UWVGGRQHSA-N 1 0 186.299 0.593 20 30 ACEDRO C=CCC[C@@H](O)CN1CC[NH2+][C@@H](C)C1 923286735 630894648 /nfs/dbraw/zinc/89/46/48/630894648.db2.gz NLUNFYFHKNWORT-WDEREUQCSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@@H](O)CN1CC[C@@H]([NH2+]C)C1 923277839 630894727 /nfs/dbraw/zinc/89/47/27/630894727.db2.gz LYBBEPUNMPGGLA-GHMZBOCLSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@H](O)C[N@H+](C)CCC[NH3+] 923290144 630894786 /nfs/dbraw/zinc/89/47/86/630894786.db2.gz DAWCNNDQGXXDAO-JTQLQIEISA-N 1 0 186.299 0.594 20 30 ACEDRO C=CCC[C@@H](O)CN1CC[NH2+]C[C@H]1C 923279506 630894953 /nfs/dbraw/zinc/89/49/53/630894953.db2.gz CQBISQKNYVHZJZ-GHMZBOCLSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCN(CC=C)[C@H]1C[C@H]([NH3+])C[C@@H]1O 923298418 630894973 /nfs/dbraw/zinc/89/49/73/630894973.db2.gz BYUNQPZUTNCDOL-DCAQKATOSA-N 1 0 196.294 0.511 20 30 ACEDRO C=CCC[C@@H](O)CN(C)[C@H]1CC[NH2+]C1 923285266 630894984 /nfs/dbraw/zinc/89/49/84/630894984.db2.gz BELSMHYMCCYIRR-WDEREUQCSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@H](O)CN1CC[NH2+]C[C@@H]1C 923279754 630895009 /nfs/dbraw/zinc/89/50/09/630895009.db2.gz CQBISQKNYVHZJZ-QWRGUYRKSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@@H](O)CN1CC[NH2+][C@H](C)C1 923286732 630895192 /nfs/dbraw/zinc/89/51/92/630895192.db2.gz NLUNFYFHKNWORT-GHMZBOCLSA-N 1 0 198.310 0.607 20 30 ACEDRO C=CCC[C@H](O)CN(C)C[C@H](C)[NH3+] 923408216 630896052 /nfs/dbraw/zinc/89/60/52/630896052.db2.gz BJJBTOREVQATRU-UWVGGRQHSA-N 1 0 186.299 0.593 20 30 ACEDRO C=CCC[C@H](O)CN(C)CC[NH3+] 923374442 630896930 /nfs/dbraw/zinc/89/69/30/630896930.db2.gz ACQZPDOVPBTFJU-VIFPVBQESA-N 1 0 172.272 0.204 20 30 ACEDRO C=CCC[C@@H](O)CN(C)C[C@@H](C)[NH3+] 923408215 630896953 /nfs/dbraw/zinc/89/69/53/630896953.db2.gz BJJBTOREVQATRU-NXEZZACHSA-N 1 0 186.299 0.593 20 30 ACEDRO C=CCC[C@H](O)CN(C)C[C@@H](C)[NH3+] 923408218 630896967 /nfs/dbraw/zinc/89/69/67/630896967.db2.gz BJJBTOREVQATRU-ZJUUUORDSA-N 1 0 186.299 0.593 20 30 ACEDRO C=CCC[C@H](O)CN1C[C@@H]([NH3+])C[C@H]1C 923414411 630896986 /nfs/dbraw/zinc/89/69/86/630896986.db2.gz VCYJKVNETKHKQT-VWYCJHECSA-N 1 0 198.310 0.735 20 30 ACEDRO C=CCC[C@H](O)CN1C[C@H]([NH3+])C[C@@H]1C 923414408 630897119 /nfs/dbraw/zinc/89/71/19/630897119.db2.gz VCYJKVNETKHKQT-AXFHLTTASA-N 1 0 198.310 0.735 20 30 ACEDRO C=CCC[C@H](O)CN1C[C@@H]([NH3+])[C@H](C)C1 923364923 630897131 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/nfs/dbraw/zinc/95/85/74/630958574.db2.gz ATURORJOXGIRLG-DTWKUNHWSA-N 1 0 197.282 0.711 20 30 ACEDRO C=C(C)[C@H]1OCC[C@@H]1CNC(=[NH2+])NC 849025421 630958610 /nfs/dbraw/zinc/95/86/10/630958610.db2.gz ATURORJOXGIRLG-RKDXNWHRSA-N 1 0 197.282 0.711 20 30 ACEDRO COC[C@@H](C)NC(=[NH2+])NC[C@@H](C)C#N 849003852 630958665 /nfs/dbraw/zinc/95/86/65/630958665.db2.gz JSRHKYQAOQLKBH-JGVFFNPUSA-N 1 0 198.270 0.295 20 30 ACEDRO C[NH+]=C(NCc1ccon1)NC1CC1 849003825 630958660 /nfs/dbraw/zinc/95/86/60/630958660.db2.gz IUDJKSFYKTZONZ-UHFFFAOYSA-N 1 0 194.238 0.502 20 30 ACEDRO CCNC(NCC1(C#N)CC1)=[NH+]CC 849025709 630958672 /nfs/dbraw/zinc/95/86/72/630958672.db2.gz DHIQSHNZEYEHIY-UHFFFAOYSA-N 1 0 194.282 0.865 20 30 ACEDRO C=C(C)[C@H]1OCC[C@H]1CNC(N)=[NH2+] 849025432 630958686 /nfs/dbraw/zinc/95/86/86/630958686.db2.gz BGNZLYKDBFKLAC-JGVFFNPUSA-N 1 0 183.255 0.451 20 30 ACEDRO CC(C)CNC(=[NH2+])NC[C@H](C)C#N 849003989 630958689 /nfs/dbraw/zinc/95/86/89/630958689.db2.gz RYWHHNABHSBZFQ-MRVPVSSYSA-N 1 0 182.271 0.916 20 30 ACEDRO C=C(C)CNC(=[NH2+])NCC1(CO)CC1 849004313 630958710 /nfs/dbraw/zinc/95/87/10/630958710.db2.gz JKGLXFZUSGDHAA-UHFFFAOYSA-N 1 0 197.282 0.449 20 30 ACEDRO C#C[C@H](NC(NC1CC1)=[NH+]C)C(C)C 849026220 630958725 /nfs/dbraw/zinc/95/87/25/630958725.db2.gz OWMLKOHUAOBXBP-JTQLQIEISA-N 1 0 193.294 0.972 20 30 ACEDRO C[NH+]=C(NC[C@@H](C)C#N)NC1CC1 849004127 630958777 /nfs/dbraw/zinc/95/87/77/630958777.db2.gz ZYWGSGKZTYMDSZ-ZETCQYMHSA-N 1 0 180.255 0.473 20 30 ACEDRO C=CCNC(=[NH2+])NCc1ccon1 849003850 630958810 /nfs/dbraw/zinc/95/88/10/630958810.db2.gz JSDVCAVUPNPXQV-UHFFFAOYSA-N 1 0 180.211 0.475 20 30 ACEDRO C=CCCCNC(=[NH2+])NCCOC 849024355 630958867 /nfs/dbraw/zinc/95/88/67/630958867.db2.gz VEUODNRFLRXCIA-UHFFFAOYSA-N 1 0 185.271 0.713 20 30 ACEDRO C[C@@H](C#N)CNC1=[NH+]CCCN1C 849003933 630958958 /nfs/dbraw/zinc/95/89/58/630958958.db2.gz OPLWJPNSHWRLOH-QMMMGPOBSA-N 1 0 180.255 0.427 20 30 ACEDRO CN1CC[NH+]=C1NCC1(CC#N)CC1 849026138 630959021 /nfs/dbraw/zinc/95/90/21/630959021.db2.gz YQTFJOYZFLCBHG-UHFFFAOYSA-N 1 0 192.266 0.571 20 30 ACEDRO C#C[C@@H](NC(=[NH2+])NCC=C)C(C)C 849026038 630959037 /nfs/dbraw/zinc/95/90/37/630959037.db2.gz KRKKRMMFLSRVQN-SECBINFHSA-N 1 0 179.267 0.944 20 30 ACEDRO C[NH+]=C(NCCF)NCc1ccco1 849025485 630959093 /nfs/dbraw/zinc/95/90/93/630959093.db2.gz HNQTZTZXQSPVJN-UHFFFAOYSA-N 1 0 199.229 0.914 20 30 ACEDRO C=CCNC(=[NH2+])NCCOCC1CC1 849005266 630959121 /nfs/dbraw/zinc/95/91/21/630959121.db2.gz JBZDUWCJAZNMAK-UHFFFAOYSA-N 1 0 197.282 0.713 20 30 ACEDRO CN(C)C(=[NH+]Cc1ccon1)N(C)C 849004043 630959146 /nfs/dbraw/zinc/95/91/46/630959146.db2.gz VKCKVINDHXUENH-UHFFFAOYSA-N 1 0 196.254 0.654 20 30 ACEDRO C[C@H](C#N)CNC(=[NH2+])N(C)C1CC1 849004015 630959179 /nfs/dbraw/zinc/95/91/79/630959179.db2.gz ULAJHNCGTMZQIX-SSDOTTSWSA-N 1 0 180.255 0.765 20 30 ACEDRO N#CCC1(CNC(=[NH2+])N2CCC2)CC1 849025734 630959203 /nfs/dbraw/zinc/95/92/03/630959203.db2.gz GHIQGSAUYBNXOQ-UHFFFAOYSA-N 1 0 192.266 0.910 20 30 ACEDRO COC[C@H](C)NC(=[NH2+])NC[C@H](C)C#N 849003853 630959311 /nfs/dbraw/zinc/95/93/11/630959311.db2.gz JSRHKYQAOQLKBH-SFYZADRCSA-N 1 0 198.270 0.295 20 30 ACEDRO C[NH+]=C(NCCCCCO)NC1CC1 849024263 630959321 /nfs/dbraw/zinc/95/93/21/630959321.db2.gz SRDOGRSMZDHNIX-UHFFFAOYSA-N 1 0 199.298 0.476 20 30 ACEDRO C[NH+]=C(NCC1(CO)CC1)NC1CC1 849004268 630959448 /nfs/dbraw/zinc/95/94/48/630959448.db2.gz DTUNBFXFVVUOPS-UHFFFAOYSA-N 1 0 197.282 0.086 20 30 ACEDRO C=C(C)[C@@H]1OCC[C@@H]1CNC(N)=[NH2+] 849025433 630959486 /nfs/dbraw/zinc/95/94/86/630959486.db2.gz BGNZLYKDBFKLAC-SFYZADRCSA-N 1 0 183.255 0.451 20 30 ACEDRO C#C[C@@H](NC(NC1CC1)=[NH+]C)C(C)C 849026221 630959496 /nfs/dbraw/zinc/95/94/96/630959496.db2.gz OWMLKOHUAOBXBP-SNVBAGLBSA-N 1 0 193.294 0.972 20 30 ACEDRO C=C(C)[C@@H]1OCC[C@@H]1CNC(=[NH2+])NC 849025418 630959540 /nfs/dbraw/zinc/95/95/40/630959540.db2.gz ATURORJOXGIRLG-BDAKNGLRSA-N 1 0 197.282 0.711 20 30 ACEDRO C=C(C)[C@@H]1OCC[C@H]1CNC(=[NH2+])NC 849025420 630959563 /nfs/dbraw/zinc/95/95/63/630959563.db2.gz ATURORJOXGIRLG-IUCAKERBSA-N 1 0 197.282 0.711 20 30 ACEDRO C=C(C)CNC(=[NH2+])NCC1(C#N)CC1 849025907 630959635 /nfs/dbraw/zinc/95/96/35/630959635.db2.gz MESYLYHQIQFKDR-UHFFFAOYSA-N 1 0 192.266 0.980 20 30 ACEDRO CC(C)(C#N)CNC(=[NH2+])N1CCC1 849017149 630959656 /nfs/dbraw/zinc/95/96/56/630959656.db2.gz GZFAZVHYFGLDTA-UHFFFAOYSA-N 1 0 180.255 0.766 20 30 ACEDRO C[C@@H](C#N)CNC(=[NH2+])N(C)C1CC1 849004016 630959701 /nfs/dbraw/zinc/95/97/01/630959701.db2.gz ULAJHNCGTMZQIX-ZETCQYMHSA-N 1 0 180.255 0.765 20 30 ACEDRO C=CCNC(=[NH2+])NC[C@H](OC)C(C)C 849004362 630959727 /nfs/dbraw/zinc/95/97/27/630959727.db2.gz OAKIUZZHLJDCOA-VIFPVBQESA-N 1 0 199.298 0.957 20 30 ACEDRO CN(C)C(=[NH+]CC1(CO)CC1)N(C)C 849004414 630959776 /nfs/dbraw/zinc/95/97/76/630959776.db2.gz RPNHQVVDZXVJOB-UHFFFAOYSA-N 1 0 199.298 0.238 20 30 ACEDRO COC[C@H](C)NC(=[NH2+])NC[C@@H](C)C#N 849003854 630959794 /nfs/dbraw/zinc/95/97/94/630959794.db2.gz JSRHKYQAOQLKBH-YUMQZZPRSA-N 1 0 198.270 0.295 20 30 ACEDRO C#C[C@@H](NC(=[NH2+])NCCOC)C(C)C 849026160 630959803 /nfs/dbraw/zinc/95/98/03/630959803.db2.gz LQEVAAUSVWXMHI-SECBINFHSA-N 1 0 197.282 0.405 20 30 ACEDRO C=C(C)[C@@H]1OCC[C@H]1CNC(N)=[NH2+] 849025434 630959750 /nfs/dbraw/zinc/95/97/50/630959750.db2.gz BGNZLYKDBFKLAC-YUMQZZPRSA-N 1 0 183.255 0.451 20 30 ACEDRO C[NH+](C)CCn1cc(CCC#N)nn1 849137917 630960650 /nfs/dbraw/zinc/96/06/50/630960650.db2.gz UGXWHDHHNLUKFW-UHFFFAOYSA-N 1 0 193.254 0.296 20 30 ACEDRO C=C[C@](C)(O)c1cn(C[C@@H](C)[NH3+])nn1 849152817 630960666 /nfs/dbraw/zinc/96/06/66/630960666.db2.gz HJGNKKSPXPFZMS-APPZFPTMSA-N 1 0 196.254 0.019 20 30 ACEDRO C=C[C@](C)(O)c1cn(C[C@H](C)[NH3+])nn1 849149834 630961114 /nfs/dbraw/zinc/96/11/14/630961114.db2.gz HJGNKKSPXPFZMS-CBAPKCEASA-N 1 0 196.254 0.019 20 30 ACEDRO C=C[C@@](C)(O)c1cn(CCC[NH3+])nn1 849135492 630961349 /nfs/dbraw/zinc/96/13/49/630961349.db2.gz VSLDUWFEEGJFSU-SECBINFHSA-N 1 0 196.254 0.020 20 30 ACEDRO C=CCNC(=[NH2+])NC[C@@H](CO)C(C)C 849027568 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HJGNKKSPXPFZMS-VXNVDRBHSA-N 1 0 196.254 0.019 20 30 ACEDRO C=C[C@](C)(O)c1cn([C@@H](C)C[NH3+])nn1 849149332 630962425 /nfs/dbraw/zinc/96/24/25/630962425.db2.gz BZJWHHAOOJNLJC-CBAPKCEASA-N 1 0 196.254 0.191 20 30 ACEDRO C=C[C@@](C)(O)c1cn([C@H](C)C[NH3+])nn1 849149338 630962432 /nfs/dbraw/zinc/96/24/32/630962432.db2.gz BZJWHHAOOJNLJC-VXNVDRBHSA-N 1 0 196.254 0.191 20 30 ACEDRO C=CCNC(=[NH2+])NCc1cccnn1 849105094 630962444 /nfs/dbraw/zinc/96/24/44/630962444.db2.gz CFBXAABRYXRAPE-UHFFFAOYSA-N 1 0 191.238 0.277 20 30 ACEDRO C#CCNC(=O)NCC1([NH3+])CCCC1 849173546 630962736 /nfs/dbraw/zinc/96/27/36/630962736.db2.gz XZMASRZGVLQJGW-UHFFFAOYSA-N 1 0 195.266 0.190 20 30 ACEDRO C#CCNC(=O)CC[NH2+]CCC=C 849326551 630967149 /nfs/dbraw/zinc/96/71/49/630967149.db2.gz GBYUNMBFXDPNRU-UHFFFAOYSA-N 1 0 180.251 0.292 20 30 ACEDRO C=CCC[NH2+]CCC(=O)N(C)OC 849329397 630967473 /nfs/dbraw/zinc/96/74/73/630967473.db2.gz WLALPBMKVDREON-UHFFFAOYSA-N 1 0 186.255 0.562 20 30 ACEDRO C#CCCCNC(=O)N[C@H](C)C[NH2+]C 851659195 630979515 /nfs/dbraw/zinc/97/95/15/630979515.db2.gz MVJFQHVWWZKIHY-SECBINFHSA-N 1 0 197.282 0.307 20 30 ACEDRO C=CCONC(=O)N[C@H](C)C[NH2+]C 851661732 630979547 /nfs/dbraw/zinc/97/95/47/630979547.db2.gz MZRLSWKEAOWOLM-SSDOTTSWSA-N 1 0 187.243 0.011 20 30 ACEDRO C#CCCCNC(=O)N[C@H]1CC[NH2+]C1 851659192 630979598 /nfs/dbraw/zinc/97/95/98/630979598.db2.gz MUFIAIIEOMNHSE-VIFPVBQESA-N 1 0 195.266 0.061 20 30 ACEDRO C=CCONC(=O)N(C)CCC[NH3+] 851662237 630979614 /nfs/dbraw/zinc/97/96/14/630979614.db2.gz UDINRVUWHSKZRS-UHFFFAOYSA-N 1 0 187.243 0.094 20 30 ACEDRO C#CCCCNC(=O)N[C@@H](C)C[NH2+]C 851659196 630979739 /nfs/dbraw/zinc/97/97/39/630979739.db2.gz MVJFQHVWWZKIHY-VIFPVBQESA-N 1 0 197.282 0.307 20 30 ACEDRO C=CCCNC(=O)N[C@@H](C)C[NH3+] 851663438 630979780 /nfs/dbraw/zinc/97/97/80/630979780.db2.gz CVVKTDRKLZKTFJ-ZETCQYMHSA-N 1 0 171.244 0.209 20 30 ACEDRO CN(CC(C)(C)[NH3+])C(=O)NCCC#N 851659910 630979951 /nfs/dbraw/zinc/97/99/51/630979951.db2.gz XLOBUCFKUWYZOZ-UHFFFAOYSA-N 1 0 198.270 0.279 20 30 ACEDRO C=CCONC(=O)N[C@@H](C)C[NH2+]C 851661733 630979963 /nfs/dbraw/zinc/97/99/63/630979963.db2.gz MZRLSWKEAOWOLM-ZETCQYMHSA-N 1 0 187.243 0.011 20 30 ACEDRO C=CCCNC(=O)[C@H]1C[C@H]1[NH3+] 851641684 630980137 /nfs/dbraw/zinc/98/01/37/630980137.db2.gz OMHPRTIUOTXCRO-NKWVEPMBSA-N 1 0 154.213 0.026 20 30 ACEDRO C#CCOCC[NH2+][C@@H]1CCO[C@H]1CC 852165099 630980589 /nfs/dbraw/zinc/98/05/89/630980589.db2.gz ZCJFOAGJYATFLZ-MNOVXSKESA-N 1 0 197.278 0.793 20 30 ACEDRO C#CCOCC[NH2+][C@@H](CC)CC#N 852156257 630980762 /nfs/dbraw/zinc/98/07/62/630980762.db2.gz KSZUZNNXAMMANH-JTQLQIEISA-N 1 0 180.251 0.918 20 30 ACEDRO C#CCOCC[N@H+]1CC[C@@H](O)[C@H]1C 852143078 630981296 /nfs/dbraw/zinc/98/12/96/630981296.db2.gz HTRWOWCLUHDUIK-NXEZZACHSA-N 1 0 183.251 0.091 20 30 ACEDRO CC[C@H](CC#N)[NH2+]C[C@H]1CCC(=O)O1 852156823 630981514 /nfs/dbraw/zinc/98/15/14/630981514.db2.gz RWATYPPQMMJAAF-RKDXNWHRSA-N 1 0 196.250 0.974 20 30 ACEDRO C#CCOCC[NH+]1CCC(C#C)CC1 852205573 630981557 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