smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC1(O)CC[NH+](C(C)C)CC1 78885467 532988972 /nfs/dbraw/zinc/98/89/72/532988972.db2.gz KBCXRHLBSWOGJD-UHFFFAOYSA-N 1 0 167.252 0.855 10 30 ACEERO C=C[C@@H](C)[NH2+][C@@H]1CCOC1 157300159 534511738 /nfs/dbraw/zinc/51/17/38/534511738.db2.gz XSZAAYUPFOGTIN-HTQZYQBOSA-N 1 0 141.214 0.939 10 30 ACEERO C=CC1CCN(C(=O)C2C[NH2+]C2)CC1 306535006 534522684 /nfs/dbraw/zinc/52/26/84/534522684.db2.gz LIMTVWQCNMJMIV-UHFFFAOYSA-N 1 0 194.278 0.630 10 30 ACEERO C=CCCC(=O)N1CC[C@@H]([NH3+])[C@H]1C 335555727 534608981 /nfs/dbraw/zinc/60/89/81/534608981.db2.gz IEORTLWZVLZRLC-RKDXNWHRSA-N 1 0 182.267 0.901 10 30 ACEERO C=C[C@H](C)NC(=O)N[C@H]1CCC[NH2+]C1 334939697 534650022 /nfs/dbraw/zinc/65/00/22/534650022.db2.gz USOQGZRTCTVFGI-IUCAKERBSA-N 1 0 197.282 0.612 10 30 ACEERO C=CCN1CC[NH2+][C@@H](C)[C@@H]1C 306730348 534848624 /nfs/dbraw/zinc/84/86/24/534848624.db2.gz DYBGBAPDDBTIQH-IUCAKERBSA-N 1 0 154.257 0.855 10 30 ACEERO C=CC[N@H+]1CC[C@@H](CO)[C@@H]1C 259453813 534849064 /nfs/dbraw/zinc/84/90/64/534849064.db2.gz PKAWYIDFKFUMGL-IUCAKERBSA-N 1 0 155.241 0.875 10 30 ACEERO C=CCN1CC[NH2+]C[C@@](C)(F)C1 334998401 534849158 /nfs/dbraw/zinc/84/91/58/534849158.db2.gz PQTFZKOAUKPNNM-SECBINFHSA-N 1 0 172.247 0.806 10 30 ACEERO C=CCNC(=O)[C@@H]1CC[C@@H]([NH3+])C1 85009474 534862668 /nfs/dbraw/zinc/86/26/68/534862668.db2.gz WWADPJIEHXUKJJ-HTQZYQBOSA-N 1 0 168.240 0.416 10 30 ACEERO C=CCNC(=O)[C@@H]1CCC[NH2+][C@@H]1C 306668990 534863183 /nfs/dbraw/zinc/86/31/83/534863183.db2.gz GJRIWLNRPAZWKB-RKDXNWHRSA-N 1 0 182.267 0.677 10 30 ACEERO CC1(C)NC(=O)CC[C@H]1[NH2+]CCC#N 306711566 534971644 /nfs/dbraw/zinc/97/16/44/534971644.db2.gz NQFBPIXBHSMEIP-MRVPVSSYSA-N 1 0 195.266 0.547 10 30 ACEERO CN(CCC#N)C(=O)[C@@H]1CC[N@H+](C)C1 259287859 536297112 /nfs/dbraw/zinc/29/71/12/536297112.db2.gz CRSUUFKFVUEURY-SECBINFHSA-N 1 0 195.266 0.310 10 30 ACEERO COC(=O)C#C[C@@H]([NH3+])CC(C)C 32136055 537787476 /nfs/dbraw/zinc/78/74/76/537787476.db2.gz DSOMVSLYOZJKDB-MRVPVSSYSA-N 1 0 169.224 0.536 10 30 ACEERO COC(=O)C#C[C@H]([NH3+])CC(C)C 32136057 537788965 /nfs/dbraw/zinc/78/89/65/537788965.db2.gz DSOMVSLYOZJKDB-QMMMGPOBSA-N 1 0 169.224 0.536 10 30 ACEERO CC#CCC1=C[C@H](O)C[NH2+]C1 675076855 537791638 /nfs/dbraw/zinc/79/16/38/537791638.db2.gz GPBUEQMGDNSFBQ-VIFPVBQESA-N 1 0 151.209 0.290 10 30 ACEERO C=CCCC1=C[C@H](O)C[NH2+]C1 675076367 537794880 /nfs/dbraw/zinc/79/48/80/537794880.db2.gz BOWBUNKKAZCXIJ-VIFPVBQESA-N 1 0 153.225 0.843 10 30 ACEERO CC#CCC1=C[C@@H](O)C[NH2+]C1 675076853 537792709 /nfs/dbraw/zinc/79/27/09/537792709.db2.gz GPBUEQMGDNSFBQ-SECBINFHSA-N 1 0 151.209 0.290 10 30 ACEERO C=CCC1=C[C@@H](N)C[NH2+]C1 675076950 537792997 /nfs/dbraw/zinc/79/29/97/537792997.db2.gz HUUTXGVNARYNNQ-MRVPVSSYSA-N 1 0 138.214 0.419 10 30 ACEERO C#CCCC1=C[C@@H](O)C[NH2+]C1 675077119 537793541 /nfs/dbraw/zinc/79/35/41/537793541.db2.gz JLYFSSCCJCNHDI-SECBINFHSA-N 1 0 151.209 0.290 10 30 ACEERO C=C(C)CC1=C[C@@H](O)C[NH2+]C1 675077043 537793733 /nfs/dbraw/zinc/79/37/33/537793733.db2.gz IVEGGXNZGOATTI-SECBINFHSA-N 1 0 153.225 0.843 10 30 ACEERO C=C(C)CC1=C[C@H](O)C[NH2+]C1 675077044 537794585 /nfs/dbraw/zinc/79/45/85/537794585.db2.gz IVEGGXNZGOATTI-VIFPVBQESA-N 1 0 153.225 0.843 10 30 ACEERO C#CCCC1=C[C@H](O)C[NH2+]C1 675077122 537795022 /nfs/dbraw/zinc/79/50/22/537795022.db2.gz JLYFSSCCJCNHDI-VIFPVBQESA-N 1 0 151.209 0.290 10 30 ACEERO C=CCCC1=C[C@@H](O)C[NH2+]C1 675076366 537795601 /nfs/dbraw/zinc/79/56/01/537795601.db2.gz BOWBUNKKAZCXIJ-SECBINFHSA-N 1 0 153.225 0.843 10 30 ACEERO C=CCC1=C[C@H](N)C[NH2+]C1 675076951 537795675 /nfs/dbraw/zinc/79/56/75/537795675.db2.gz HUUTXGVNARYNNQ-QMMMGPOBSA-N 1 0 138.214 0.419 10 30 ACEERO CC#CCC1=C[C@@H](N)C[NH2+]C1 675077439 537797484 /nfs/dbraw/zinc/79/74/84/537797484.db2.gz FBIXULBWSIXXFP-SECBINFHSA-N 1 0 150.225 0.257 10 30 ACEERO C=CCC1=C[C@@H](O)C[NH2+]C1 675077332 537797581 /nfs/dbraw/zinc/79/75/81/537797581.db2.gz LIQAVVPUKJPXSU-MRVPVSSYSA-N 1 0 139.198 0.453 10 30 ACEERO C=C(C)CC1=C[C@H](N)C[NH2+]C1 675077499 537797622 /nfs/dbraw/zinc/79/76/22/537797622.db2.gz FROPUXLNFSXUAB-VIFPVBQESA-N 1 0 152.241 0.810 10 30 ACEERO CC#CCCC1=C[C@H](O)C[NH2+]C1 675078080 537797982 /nfs/dbraw/zinc/79/79/82/537797982.db2.gz VOJLNXFWYZITPM-JTQLQIEISA-N 1 0 165.236 0.680 10 30 ACEERO C#CCCCC1=C[C@H](O)C[NH2+]C1 675077263 537798134 /nfs/dbraw/zinc/79/81/34/537798134.db2.gz KMQSTBPSFVCEPL-JTQLQIEISA-N 1 0 165.236 0.680 10 30 ACEERO C#CCCCC1=C[C@@H](O)C[NH2+]C1 675077265 537799138 /nfs/dbraw/zinc/79/91/38/537799138.db2.gz KMQSTBPSFVCEPL-SNVBAGLBSA-N 1 0 165.236 0.680 10 30 ACEERO C=CCC1=C[C@H](O)C[NH2+]C1 675077333 537799259 /nfs/dbraw/zinc/79/92/59/537799259.db2.gz LIQAVVPUKJPXSU-QMMMGPOBSA-N 1 0 139.198 0.453 10 30 ACEERO C#CCCCC1=C[C@@H](N)C[NH2+]C1 675077359 537799406 /nfs/dbraw/zinc/79/94/06/537799406.db2.gz CXDBQWRMHGVRBV-SNVBAGLBSA-N 1 0 164.252 0.647 10 30 ACEERO C=C(C)CC1=C[C@@H](N)C[NH2+]C1 675077497 537799777 /nfs/dbraw/zinc/79/97/77/537799777.db2.gz FROPUXLNFSXUAB-SECBINFHSA-N 1 0 152.241 0.810 10 30 ACEERO CC#CCCC1=C[C@@H](O)C[NH2+]C1 675078082 537799833 /nfs/dbraw/zinc/79/98/33/537799833.db2.gz VOJLNXFWYZITPM-SNVBAGLBSA-N 1 0 165.236 0.680 10 30 ACEERO CC#CCC1=C[C@H](N)C[NH2+]C1 675077449 537800644 /nfs/dbraw/zinc/80/06/44/537800644.db2.gz FBIXULBWSIXXFP-VIFPVBQESA-N 1 0 150.225 0.257 10 30 ACEERO C#CCCCC1=C[C@H](N)C[NH2+]C1 675077358 537800996 /nfs/dbraw/zinc/80/09/96/537800996.db2.gz CXDBQWRMHGVRBV-JTQLQIEISA-N 1 0 164.252 0.647 10 30 ACEERO C[NH+]1CCC2(CC1)OC=CC2=O 675078430 537801525 /nfs/dbraw/zinc/80/15/25/537801525.db2.gz FXJKKHPHJGGGLM-UHFFFAOYSA-N 1 0 167.208 0.564 10 30 ACEERO C=CCn1nncc1[C@@H](COC)[NH2+]C 675080294 537805960 /nfs/dbraw/zinc/80/59/60/537805960.db2.gz NOQPEISZRBAFRK-MRVPVSSYSA-N 1 0 196.254 0.371 10 30 ACEERO C=CCn1nncc1[C@H](COC)[NH2+]C 675080295 537806469 /nfs/dbraw/zinc/80/64/69/537806469.db2.gz NOQPEISZRBAFRK-QMMMGPOBSA-N 1 0 196.254 0.371 10 30 ACEERO C=C(C)Cn1nncc1[C@@H]([NH3+])COC 675081842 537807288 /nfs/dbraw/zinc/80/72/88/537807288.db2.gz WWUOYCOSXWOFKB-QMMMGPOBSA-N 1 0 196.254 0.500 10 30 ACEERO C=CCCn1nncc1[C@H]([NH3+])COC 675081579 537808793 /nfs/dbraw/zinc/80/87/93/537808793.db2.gz UEIPWNYELLMANF-MRVPVSSYSA-N 1 0 196.254 0.500 10 30 ACEERO C=CCCn1nncc1[C@@H]([NH3+])COC 675081580 537809174 /nfs/dbraw/zinc/80/91/74/537809174.db2.gz UEIPWNYELLMANF-QMMMGPOBSA-N 1 0 196.254 0.500 10 30 ACEERO C=C(C)Cn1nncc1[C@H]([NH3+])COC 675081841 537809359 /nfs/dbraw/zinc/80/93/59/537809359.db2.gz WWUOYCOSXWOFKB-MRVPVSSYSA-N 1 0 196.254 0.500 10 30 ACEERO COCC[NH2+]Cc1cnc(C#N)n1C 685946533 537817338 /nfs/dbraw/zinc/81/73/38/537817338.db2.gz CFYPRBGTRLUBGX-UHFFFAOYSA-N 1 0 194.238 0.028 10 30 ACEERO C#CC1(N)CC[NH+](CC)CC1 685946725 537818339 /nfs/dbraw/zinc/81/83/39/537818339.db2.gz BMZVEBFJABBUGI-UHFFFAOYSA-N 1 0 152.241 0.433 10 30 ACEERO C#CC1([NH3+])CCN(C)CC1 685947387 537818856 /nfs/dbraw/zinc/81/88/56/537818856.db2.gz KELIAAYNWBATFJ-UHFFFAOYSA-N 1 0 138.214 0.043 10 30 ACEERO C#CC1(N)CC[NH+](C(C)C)CC1 685946746 537820634 /nfs/dbraw/zinc/82/06/34/537820634.db2.gz BQHDQDLFKGXDJS-UHFFFAOYSA-N 1 0 166.268 0.821 10 30 ACEERO CCC[NH2+]Cc1cnc(C#N)n1C 685948329 537822452 /nfs/dbraw/zinc/82/24/52/537822452.db2.gz HZFGVZTTXLCXGC-UHFFFAOYSA-N 1 0 178.239 0.791 10 30 ACEERO C#CC1([NH3+])CN(C(=O)OC(C)(C)C)C1 685948070 537823214 /nfs/dbraw/zinc/82/32/14/537823214.db2.gz XOJUDLDWDQGEFK-UHFFFAOYSA-N 1 0 196.250 0.568 10 30 ACEERO CCOC(=O)C#CC1CC([NH3+])C1 685950382 537830131 /nfs/dbraw/zinc/83/01/31/537830131.db2.gz OAJLISNTYQSJKP-UHFFFAOYSA-N 1 0 167.208 0.290 10 30 ACEERO COC[C@@]1(C#N)CC[NH2+]C1 685952053 537830994 /nfs/dbraw/zinc/83/09/94/537830994.db2.gz RGACVHMPBVYHKC-SSDOTTSWSA-N 1 0 140.186 0.136 10 30 ACEERO Nc1[nH+]ccn1CC[C@H]1CO1 685951262 537831157 /nfs/dbraw/zinc/83/11/57/537831157.db2.gz SJVYHJAZVWDDCD-LURJTMIESA-N 1 0 153.185 0.254 10 30 ACEERO N#C[C@@]1(CCF)CC[NH2+]C1 685951873 537831236 /nfs/dbraw/zinc/83/12/36/537831236.db2.gz KAIBVYUZLFXXOT-SSDOTTSWSA-N 1 0 142.177 0.849 10 30 ACEERO N#C[C@]1(CCF)CC[NH2+]C1 685951874 537831314 /nfs/dbraw/zinc/83/13/14/537831314.db2.gz KAIBVYUZLFXXOT-ZETCQYMHSA-N 1 0 142.177 0.849 10 30 ACEERO COCCC1(C#N)C[NH2+]C1 685951582 537831347 /nfs/dbraw/zinc/83/13/47/537831347.db2.gz BRGFMVWLVOJGAE-UHFFFAOYSA-N 1 0 140.186 0.136 10 30 ACEERO COCC[C@@]1(C#N)CC[NH2+]C1 685952126 537831386 /nfs/dbraw/zinc/83/13/86/537831386.db2.gz VTCFPHYLQWHYNG-MRVPVSSYSA-N 1 0 154.213 0.526 10 30 ACEERO C=CCOCn1cc[nH+]c1N 685951268 537831610 /nfs/dbraw/zinc/83/16/10/537831610.db2.gz UCOFIZGHAKWZQB-UHFFFAOYSA-N 1 0 153.185 0.625 10 30 ACEERO COC[C@]1(C#N)CC[NH2+]C1 685952054 537832220 /nfs/dbraw/zinc/83/22/20/537832220.db2.gz RGACVHMPBVYHKC-ZETCQYMHSA-N 1 0 140.186 0.136 10 30 ACEERO N#CC1(CCF)C[NH2+]C1 685952185 537833156 /nfs/dbraw/zinc/83/31/56/537833156.db2.gz ZSQMHQUKFWEFNQ-UHFFFAOYSA-N 1 0 128.150 0.459 10 30 ACEERO COCC[C@]1(C#N)CC[NH2+]C1 685952127 537833335 /nfs/dbraw/zinc/83/33/35/537833335.db2.gz VTCFPHYLQWHYNG-QMMMGPOBSA-N 1 0 154.213 0.526 10 30 ACEERO Nc1[nH+]ccn1CC[C@@H]1CO1 685951263 537833892 /nfs/dbraw/zinc/83/38/92/537833892.db2.gz SJVYHJAZVWDDCD-ZCFIWIBFSA-N 1 0 153.185 0.254 10 30 ACEERO CCOC(=O)C#CC1CC[NH2+][C@H]1CC 685953040 537834256 /nfs/dbraw/zinc/83/42/56/537834256.db2.gz IVWSDNYOUCKQSZ-ZJUUUORDSA-N 1 0 195.262 0.941 10 30 ACEERO CCOC(=O)C#CC12CC[NH+](CC1)C2 685952804 537834465 /nfs/dbraw/zinc/83/44/65/537834465.db2.gz DFAYSFAUEYHAJP-UHFFFAOYSA-N 1 0 193.246 0.649 10 30 ACEERO CCOC(=O)C#C[C@H]([NH3+])CSC 685952599 537834521 /nfs/dbraw/zinc/83/45/21/537834521.db2.gz BFZYCVRQIMNXFL-ZETCQYMHSA-N 1 0 187.264 0.243 10 30 ACEERO CCOC(=O)C#C[C@H]1[NH2+]CC[C@@H]1C 685952496 537834535 /nfs/dbraw/zinc/83/45/35/537834535.db2.gz AAXFSDSZHGIWSZ-DTWKUNHWSA-N 1 0 181.235 0.551 10 30 ACEERO CCOC(=O)C#C[C@@H]([NH3+])CSC 685952593 537834561 /nfs/dbraw/zinc/83/45/61/537834561.db2.gz BFZYCVRQIMNXFL-SSDOTTSWSA-N 1 0 187.264 0.243 10 30 ACEERO CCOC(=O)C#C[C@@H]([NH3+])C(C)C 685952849 537834587 /nfs/dbraw/zinc/83/45/87/537834587.db2.gz FAYHHERNVJAILG-MRVPVSSYSA-N 1 0 169.224 0.536 10 30 ACEERO CCOC(=O)C#C[C@H]([NH3+])C(C)C 685952850 537834634 /nfs/dbraw/zinc/83/46/34/537834634.db2.gz FAYHHERNVJAILG-QMMMGPOBSA-N 1 0 169.224 0.536 10 30 ACEERO CCOC(=O)C#CC1CC[NH2+][C@@H]1CC 685953039 537834737 /nfs/dbraw/zinc/83/47/37/537834737.db2.gz IVWSDNYOUCKQSZ-VHSXEESVSA-N 1 0 195.262 0.941 10 30 ACEERO CCOC(=O)C#C[C@H]([NH3+])CC(F)F 685952916 537834812 /nfs/dbraw/zinc/83/48/12/537834812.db2.gz GWTNRLUHQGVAKP-LURJTMIESA-N 1 0 191.177 0.535 10 30 ACEERO COC[C@H]([NH3+])C#CC(=O)OC(C)(C)C 685952653 537834856 /nfs/dbraw/zinc/83/48/56/537834856.db2.gz BVDNMACTEJIXSI-MRVPVSSYSA-N 1 0 199.250 0.305 10 30 ACEERO CCOC(=O)C#C[C@@H]1[NH2+]CC[C@H]1C 685952495 537834935 /nfs/dbraw/zinc/83/49/35/537834935.db2.gz AAXFSDSZHGIWSZ-BDAKNGLRSA-N 1 0 181.235 0.551 10 30 ACEERO CC(C)(C)OC(=O)C#CC1C[NH2+]C1 685952652 537834963 /nfs/dbraw/zinc/83/49/63/537834963.db2.gz BUPPPUFYDWMPGQ-UHFFFAOYSA-N 1 0 181.235 0.551 10 30 ACEERO CCOC(=O)C#CCC[C@@H](C)[NH3+] 685952928 537835007 /nfs/dbraw/zinc/83/50/07/537835007.db2.gz HETYKWOTCDMWDG-MRVPVSSYSA-N 1 0 169.224 0.680 10 30 ACEERO CCOC(=O)C#C[C@@H](C[NH3+])C(C)C 685952829 537835165 /nfs/dbraw/zinc/83/51/65/537835165.db2.gz DIYWAZSOHAARCQ-VIFPVBQESA-N 1 0 183.251 0.784 10 30 ACEERO CCOC(=O)C#CC1CC[NH2+][C@H]1CC 685953038 537835219 /nfs/dbraw/zinc/83/52/19/537835219.db2.gz IVWSDNYOUCKQSZ-UWVGGRQHSA-N 1 0 195.262 0.941 10 30 ACEERO CCOC(=O)C#CCC(C)(C)[NH3+] 685952651 537835246 /nfs/dbraw/zinc/83/52/46/537835246.db2.gz BUFUKLQWFYUDGA-UHFFFAOYSA-N 1 0 169.224 0.680 10 30 ACEERO CCOC(=O)C#CCCC[NH3+] 685952834 537835313 /nfs/dbraw/zinc/83/53/13/537835313.db2.gz DLYQHARVDVGFOY-UHFFFAOYSA-N 1 0 155.197 0.292 10 30 ACEERO COC[C@@H]([NH3+])C#CC(=O)OC(C)(C)C 685952655 537835726 /nfs/dbraw/zinc/83/57/26/537835726.db2.gz BVDNMACTEJIXSI-QMMMGPOBSA-N 1 0 199.250 0.305 10 30 ACEERO CCOC(=O)C#C[C@H](C[NH3+])C(C)C 685952816 537835933 /nfs/dbraw/zinc/83/59/33/537835933.db2.gz DIYWAZSOHAARCQ-SECBINFHSA-N 1 0 183.251 0.784 10 30 ACEERO CCOC(=O)C#C[C@@H]([NH3+])CC(F)F 685952917 537836448 /nfs/dbraw/zinc/83/64/48/537836448.db2.gz GWTNRLUHQGVAKP-ZCFIWIBFSA-N 1 0 191.177 0.535 10 30 ACEERO CCOC(=O)C#C[C@H]1[NH2+]CC[C@H]1C 685952498 537836781 /nfs/dbraw/zinc/83/67/81/537836781.db2.gz AAXFSDSZHGIWSZ-RKDXNWHRSA-N 1 0 181.235 0.551 10 30 ACEERO CCOC(=O)C#C[C@@H]1[NH2+]CC[C@@H]1C 685952497 537836901 /nfs/dbraw/zinc/83/69/01/537836901.db2.gz AAXFSDSZHGIWSZ-IUCAKERBSA-N 1 0 181.235 0.551 10 30 ACEERO CCOC(=O)C#CCC[C@H](C)[NH3+] 685952929 537837129 /nfs/dbraw/zinc/83/71/29/537837129.db2.gz HETYKWOTCDMWDG-QMMMGPOBSA-N 1 0 169.224 0.680 10 30 ACEERO C[C@@H](C#CC(=O)OC(C)(C)C)C[NH3+] 685953036 537837379 /nfs/dbraw/zinc/83/73/79/537837379.db2.gz IUZRMDIDYJXALF-QMMMGPOBSA-N 1 0 183.251 0.926 10 30 ACEERO CC[NH2+]CC#CC(=O)OC(C)(C)C 685952942 537837807 /nfs/dbraw/zinc/83/78/07/537837807.db2.gz HRBNOKFIFMQIDQ-UHFFFAOYSA-N 1 0 183.251 0.941 10 30 ACEERO CCOC(=O)C#CC1CC[NH2+][C@@H]1CC 685953037 537838061 /nfs/dbraw/zinc/83/80/61/537838061.db2.gz IVWSDNYOUCKQSZ-NXEZZACHSA-N 1 0 195.262 0.941 10 30 ACEERO C[C@H](C#CC(=O)OC(C)(C)C)C[NH3+] 685953033 537838317 /nfs/dbraw/zinc/83/83/17/537838317.db2.gz IUZRMDIDYJXALF-MRVPVSSYSA-N 1 0 183.251 0.926 10 30 ACEERO CC(C)(C)OC(=O)C#CCC[NH3+] 685953367 537838727 /nfs/dbraw/zinc/83/87/27/537838727.db2.gz LYULZVSLBDVFKE-UHFFFAOYSA-N 1 0 169.224 0.680 10 30 ACEERO C[NH2+]CC#CC(=O)OC(C)(C)C 685953702 537838776 /nfs/dbraw/zinc/83/87/76/537838776.db2.gz OXFCRKBQTUFMRM-UHFFFAOYSA-N 1 0 169.224 0.551 10 30 ACEERO CCOC(=O)C#C[C@@H]([NH3+])CC(C)C 685953704 537838735 /nfs/dbraw/zinc/83/87/35/537838735.db2.gz OYOOGKOZVOFWFI-SECBINFHSA-N 1 0 183.251 0.926 10 30 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ACEERO C#C[C@H]([NH2+]C[C@@H](C)/C(N)=N/O)C(C)C 300840145 571981030 /nfs/dbraw/zinc/98/10/30/571981030.db2.gz DCIIKVCUZIFKGL-BDAKNGLRSA-N 1 0 197.282 0.616 10 30 ACEERO C#CC[N@H+]1CCC[C@](CO)(OC)C1 401832560 757161992 /nfs/dbraw/zinc/16/19/92/757161992.db2.gz GWKNBGITJDMEAG-JTQLQIEISA-N 1 0 183.251 0.093 10 30 ACEERO C=C[C@H](C)O/N=C1\CNC=[NH+]C1 13476588 571985714 /nfs/dbraw/zinc/98/57/14/571985714.db2.gz CGPVRNBODNRKCN-ZETCQYMHSA-N 1 0 167.212 0.565 10 30 ACEERO C#CCC[N@H+]1CCC[C@](CO)(OC)C1 401820784 757163071 /nfs/dbraw/zinc/16/30/71/757163071.db2.gz BFODQVHJLLUNGV-NSHDSACASA-N 1 0 197.278 0.483 10 30 ACEERO C#CCCN1CC[NH+](CCCF)CC1 402514814 757170189 /nfs/dbraw/zinc/17/01/89/757170189.db2.gz IDCJBZACQGQJJJ-UHFFFAOYSA-N 1 0 198.285 0.987 10 30 ACEERO C=CCOC(=O)CCC[NH2+]C 219236637 572053124 /nfs/dbraw/zinc/05/31/24/572053124.db2.gz LVMHBNUAXNLMHM-UHFFFAOYSA-N 1 0 157.213 0.715 10 30 ACEERO C#CCCC[NH+]1CCN(CCF)CC1 402523801 757170965 /nfs/dbraw/zinc/17/09/65/757170965.db2.gz 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571994225 /nfs/dbraw/zinc/99/42/25/571994225.db2.gz XOWFMOIMQVNMIN-ZTTKRAHPSA-N 1 0 141.174 0.009 10 30 ACEERO C[C@H](CC#N)N(C)C(=O)CC1C[NH2+]C1 81766864 571994261 /nfs/dbraw/zinc/99/42/61/571994261.db2.gz SWZZGDIYCKZJMK-MRVPVSSYSA-N 1 0 195.266 0.356 10 30 ACEERO C=CCCn1cc([C@H](C)[NH3+])nn1 404479687 757185866 /nfs/dbraw/zinc/18/58/66/757185866.db2.gz BUFNNJMGOMISBA-ZETCQYMHSA-N 1 0 166.228 0.874 10 30 ACEERO C#C[C@H](C)NC(=O)C[C@@H](C)CC[NH3+] 393446219 571995342 /nfs/dbraw/zinc/99/53/42/571995342.db2.gz HSRQXBBJQJEVJA-IUCAKERBSA-N 1 0 182.267 0.499 10 30 ACEERO CCO/N=C(\C)[C@@H]1CNC=[NH+]C1 13836598 571992259 /nfs/dbraw/zinc/99/22/59/571992259.db2.gz OIVMJJQBVMBCMZ-YRNVUSSQSA-N 1 0 169.228 0.647 10 30 ACEERO N#CCCOC[C@H]1CCC[NH2+]C1 165099199 571996629 /nfs/dbraw/zinc/99/66/29/571996629.db2.gz KSWBXUVYEMGVDO-VIFPVBQESA-N 1 0 168.240 0.916 10 30 ACEERO C#CC[C@@](C)(O)CC[NH2+]CCOC 84999600 572095584 /nfs/dbraw/zinc/09/55/84/572095584.db2.gz XCWGXUQZCZTNDX-SNVBAGLBSA-N 1 0 185.267 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1 0 195.270 0.827 10 30 ACEERO C=CCC[C@@H](C)[NH2+]C(C)(CO)CO 126920298 573703913 /nfs/dbraw/zinc/70/39/13/573703913.db2.gz KTHVHMCUBIBWBF-SECBINFHSA-N 1 0 187.283 0.674 10 30 ACEERO CC#CC[NH2+]C1CCN(CCO)CC1 308682450 573703970 /nfs/dbraw/zinc/70/39/70/573703970.db2.gz YAGRHQYMXLNCFC-UHFFFAOYSA-N 1 0 196.294 0.056 10 30 ACEERO C[C@](N)(C#N)[C@@H](O)c1ccccc1 238483509 573704214 /nfs/dbraw/zinc/70/42/14/573704214.db2.gz PYCAFNDDFKXSIU-UWVGGRQHSA-N 1 0 176.219 0.961 10 30 ACEERO CCOC(OCC)/C(=[NH+]\C)N(C)C 238309568 573704292 /nfs/dbraw/zinc/70/42/92/573704292.db2.gz HAYDAJXPMALHNP-CSKARUKUSA-N 1 0 188.271 0.975 10 30 ACEERO C=CCNC(=O)c1ccc(C[NH3+])cn1 258890285 573706200 /nfs/dbraw/zinc/70/62/00/573706200.db2.gz FMYMVVNSBGOQDN-UHFFFAOYSA-N 1 0 191.234 0.456 10 30 ACEERO C#CC[NH2+]CCN1CCSC[C@@H]1C 69762021 573706236 /nfs/dbraw/zinc/70/62/36/573706236.db2.gz FYJRLYVLCPYVII-JTQLQIEISA-N 1 0 198.335 0.647 10 30 ACEERO N[NH+]=C(N)SCCC1CC1 83941024 573706336 /nfs/dbraw/zinc/70/63/36/573706336.db2.gz SSOXVMJFFDRLPY-UHFFFAOYSA-N 1 0 159.258 0.708 10 30 ACEERO CCCN(O)C(=O)[C@H]1CCCC[NH2+]1 396498964 573706393 /nfs/dbraw/zinc/70/63/93/573706393.db2.gz UAKWRXLMTPWCNB-MRVPVSSYSA-N 1 0 186.255 0.756 10 30 ACEERO C#CCN(CC=C)C(=O)[C@@H]1CC[NH2+]C1 308687917 573706500 /nfs/dbraw/zinc/70/65/00/573706500.db2.gz QJQWWQIJOHDWEZ-SNVBAGLBSA-N 1 0 192.262 0.244 10 30 ACEERO CCCN(O)C(=O)[C@@H]1CC[C@H]([NH3+])C1 396484061 573710671 /nfs/dbraw/zinc/71/06/71/573710671.db2.gz IFKVLIWTAMLJOS-SFYZADRCSA-N 1 0 186.255 0.742 10 30 ACEERO CC(C)[C@H]([NH3+])c1c(C#N)cnn1C 75854362 573710723 /nfs/dbraw/zinc/71/07/23/573710723.db2.gz VTDLECUDXAHGBL-QMMMGPOBSA-N 1 0 178.239 0.948 10 30 ACEERO C[C@@H]1CC(N=NC(N)=[NH2+])CS1 86941504 573710924 /nfs/dbraw/zinc/71/09/24/573710924.db2.gz VNGJEVRVHLKLSC-CHSILJQXSA-N 1 0 172.257 0.351 10 30 ACEERO C[P@](=O)(CC[NH3+])NCCS 238492665 573713962 /nfs/dbraw/zinc/71/39/62/573713962.db2.gz SQUQOEFOSSYJLB-VIFPVBQESA-N 1 0 182.229 0.372 10 30 ACEERO C[C@H](O)[C@H]([NH3+])c1ccc(O)c(C#N)c1 238492428 573713322 /nfs/dbraw/zinc/71/33/22/573713322.db2.gz FAKBITANFHBXNE-WKEGUHRASA-N 1 0 192.218 0.644 10 30 ACEERO C#CCN(C)[C@H](CC)C[NH2+]C 130868317 573713610 /nfs/dbraw/zinc/71/36/10/573713610.db2.gz ROGZFMQEWPGZRP-SECBINFHSA-N 1 0 154.257 0.549 10 30 ACEERO C=C[C@@H](CO)[NH2+]CC#CC 238032628 573713791 /nfs/dbraw/zinc/71/37/91/573713791.db2.gz ZSAJKXRZELQMEC-QMMMGPOBSA-N 1 0 139.198 0.146 10 30 ACEERO CO/N=C/C1CC[NH2+]CC1 108281270 573719481 /nfs/dbraw/zinc/71/94/81/573719481.db2.gz COZUXHTWAVYPDA-RMKNXTFCSA-N 1 0 142.202 0.618 10 30 ACEERO C[C@@H]([NH3+])Cn1cccc1C#N 108281946 573719525 /nfs/dbraw/zinc/71/95/25/573719525.db2.gz APGCWDFXEDOKNQ-SSDOTTSWSA-N 1 0 149.197 0.707 10 30 ACEERO C=CCNc1cc(NCCO)ncn1 258889879 573718834 /nfs/dbraw/zinc/71/88/34/573718834.db2.gz FLDLAPDROUYSNC-UHFFFAOYSA-N 1 0 194.238 0.479 10 30 ACEERO C#CCN(C)[C@@H](C[NH2+]C)C(C)C 130879089 573721495 /nfs/dbraw/zinc/72/14/95/573721495.db2.gz ZZOUQCXPJSQKOW-JTQLQIEISA-N 1 0 168.284 0.795 10 30 ACEERO C=C[C@@H](C)ON[C@@H](C)C1C[NH2+]C1 686255010 573720875 /nfs/dbraw/zinc/72/08/75/573720875.db2.gz ZJNDSXFVZOUGLR-SFYZADRCSA-N 1 0 170.256 0.690 10 30 ACEERO C#CC[C@@H](CC)NC(=O)/C=C/C[NH3+] 393556177 573721040 /nfs/dbraw/zinc/72/10/40/573721040.db2.gz SPJQTNCIKSUCMI-VPIOIWJLSA-N 1 0 180.251 0.419 10 30 ACEERO C[C@@H](C[NH3+])N(C)C(=O)CCS 257856764 573721055 /nfs/dbraw/zinc/72/10/55/573721055.db2.gz ASGBPDXGQZZNSD-LURJTMIESA-N 1 0 176.285 0.112 10 30 ACEERO C=C[C@H](C)ON[C@H](C)C1C[NH2+]C1 686255008 573721081 /nfs/dbraw/zinc/72/10/81/573721081.db2.gz ZJNDSXFVZOUGLR-JGVFFNPUSA-N 1 0 170.256 0.690 10 30 ACEERO CC[N@@H+]1CC[C@H]([C@H](O)CS)C1 258105489 573721117 /nfs/dbraw/zinc/72/11/17/573721117.db2.gz KNFODHUDLGLSDS-JGVFFNPUSA-N 1 0 175.297 0.619 10 30 ACEERO N#Cc1cc(N)cn2ccnc12 259562977 573721235 /nfs/dbraw/zinc/72/12/35/573721235.db2.gz ILPKZVSDIYJFIE-UHFFFAOYSA-N 1 0 158.164 0.788 10 30 ACEERO CC[N@@H+]1CC[C@@H]([C@@H](O)CS)C1 258105491 573723377 /nfs/dbraw/zinc/72/33/77/573723377.db2.gz KNFODHUDLGLSDS-SFYZADRCSA-N 1 0 175.297 0.619 10 30 ACEERO C#CCN(C)[C@@H]1CC[C@@H]1C[NH2+]CC 130889686 573723489 /nfs/dbraw/zinc/72/34/89/573723489.db2.gz RWGRTSGFRCHKSR-GHMZBOCLSA-N 1 0 180.295 0.940 10 30 ACEERO Cc1nc(C(=[NH2+])C#N)c(N)n1C 238485628 573723532 /nfs/dbraw/zinc/72/35/32/573723532.db2.gz YBUNXTKMVUCLBO-UHFFFAOYSA-N 1 0 163.184 0.202 10 30 ACEERO C#CCN(C)[C@@H]1CC[C@H]1C[NH2+]CC 130889495 573723542 /nfs/dbraw/zinc/72/35/42/573723542.db2.gz RWGRTSGFRCHKSR-WDEREUQCSA-N 1 0 180.295 0.940 10 30 ACEERO COCc1ccccc1C(N)=[NH+]N 83968960 573723603 /nfs/dbraw/zinc/72/36/03/573723603.db2.gz AEUPMJXZJLMFJE-UHFFFAOYSA-N 1 0 179.223 0.412 10 30 ACEERO C#CCN(CC)[C@@H](CC)C[NH3+] 130897645 573723798 /nfs/dbraw/zinc/72/37/98/573723798.db2.gz MDJQMOWZHYRCLV-VIFPVBQESA-N 1 0 154.257 0.679 10 30 ACEERO C#CCN(CC)[C@H](CC)C[NH3+] 130897835 573723883 /nfs/dbraw/zinc/72/38/83/573723883.db2.gz MDJQMOWZHYRCLV-SECBINFHSA-N 1 0 154.257 0.679 10 30 ACEERO O=C1CCN(CC[C@H]2CCCC[NH2+]2)O1 257858174 573724882 /nfs/dbraw/zinc/72/48/82/573724882.db2.gz OBPMBBCVTHTHQM-SECBINFHSA-N 1 0 198.266 0.683 10 30 ACEERO N#CCCNCC(=O)NCC1CC1 308425742 573724974 /nfs/dbraw/zinc/72/49/74/573724974.db2.gz WOBJZAUIYSKYPU-UHFFFAOYSA-N 1 0 181.239 0.016 10 30 ACEERO C=CCNC(=[NH2+])NCC(F)(F)F 308426133 573725064 /nfs/dbraw/zinc/72/50/64/573725064.db2.gz WUFICPMCZOHKLK-UHFFFAOYSA-N 1 0 181.161 0.639 10 30 ACEERO O=C1CCN(CC[C@@H]2CCCC[NH2+]2)O1 257858176 573725202 /nfs/dbraw/zinc/72/52/02/573725202.db2.gz OBPMBBCVTHTHQM-VIFPVBQESA-N 1 0 198.266 0.683 10 30 ACEERO C#CCCNC(=O)C[C@@H](C)[NH2+]CC 69791176 573725286 /nfs/dbraw/zinc/72/52/86/573725286.db2.gz AYZAYTHVNVHWRV-SECBINFHSA-N 1 0 182.267 0.514 10 30 ACEERO C#Cc1ccc2c(c1)[C@H]([NH3+])[C@@H](O)CO2 143033303 573725289 /nfs/dbraw/zinc/72/52/89/573725289.db2.gz SSRUUESLBMSFJX-ONGXEEELSA-N 1 0 189.214 0.421 10 30 ACEERO COCc1ccc(C(N)=[NH+]N)cc1 83969467 573725416 /nfs/dbraw/zinc/72/54/16/573725416.db2.gz JBLQEUXRULWUGC-UHFFFAOYSA-N 1 0 179.223 0.412 10 30 ACEERO C[NH2+]C1CCC(C#CCO)CC1 143020150 573725447 /nfs/dbraw/zinc/72/54/47/573725447.db2.gz MMIZQZIRHJDOJF-UHFFFAOYSA-N 1 0 167.252 0.760 10 30 ACEERO C=CCCN1C[C@@H]2CC[C@H](CC1=O)[NH2+]2 238057782 573728438 /nfs/dbraw/zinc/72/84/38/573728438.db2.gz XFZZUSZJJNYQOA-ZJUUUORDSA-N 1 0 194.278 0.915 10 30 ACEERO C=C[C@H](C)NC(=O)[C@H]1OCC[C@@H]1C[NH3+] 715339640 573727724 /nfs/dbraw/zinc/72/77/24/573727724.db2.gz SOYFTMAECVHIEC-YIZRAAEISA-N 1 0 198.266 0.041 10 30 ACEERO Cc1nc(C#N)[nH]c1[C@@H]1CC[NH2+]C1 238488399 573727745 /nfs/dbraw/zinc/72/77/45/573727745.db2.gz CHJUERRAHOWQAN-SSDOTTSWSA-N 1 0 176.223 0.667 10 30 ACEERO [NH3+]C[C@H](CS)[C@@H]1CCOC1 258107514 573727969 /nfs/dbraw/zinc/72/79/69/573727969.db2.gz KPPPJSSKEHXNQU-RNFRBKRXSA-N 1 0 161.270 0.528 10 30 ACEERO C[N@@H+]1CC[C@@H]([C@H](CO)CS)C1 258107848 573728005 /nfs/dbraw/zinc/72/80/05/573728005.db2.gz KSHQDMHCMFWYKS-HTQZYQBOSA-N 1 0 175.297 0.476 10 30 ACEERO C[C@H](C#N)CN[C@H](C)C[NH3+] 144845260 573728097 /nfs/dbraw/zinc/72/80/97/573728097.db2.gz LAGMGMXZEOYFFB-RNFRBKRXSA-N 1 0 141.218 0.083 10 30 ACEERO N[NH+]=C(N)[C@@H]1CSCCS1 86985175 573730406 /nfs/dbraw/zinc/73/04/06/573730406.db2.gz NSBLYZPIKNLIGB-BYPYZUCNSA-N 1 0 177.298 0.066 10 30 ACEERO C=CCCN1C[C@H]2CC[C@@H](CC1=O)[NH2+]2 238057811 573730494 /nfs/dbraw/zinc/73/04/94/573730494.db2.gz XFZZUSZJJNYQOA-VHSXEESVSA-N 1 0 194.278 0.915 10 30 ACEERO N#Cc1cnn(-c2cc[nH+]c(N)c2)c1 306172146 573730539 /nfs/dbraw/zinc/73/05/39/573730539.db2.gz IYKPKNIJEVGEMU-UHFFFAOYSA-N 1 0 185.190 0.721 10 30 ACEERO C#CCN(CC)[C@@H](C)C[NH2+]CC 130908337 573730779 /nfs/dbraw/zinc/73/07/79/573730779.db2.gz VMKSERNDLSVNNZ-JTQLQIEISA-N 1 0 168.284 0.940 10 30 ACEERO CC[N@@H+]1CC[C@@H](C#CCO)C1 258111872 573730977 /nfs/dbraw/zinc/73/09/77/573730977.db2.gz HVDAHCBKSYEJJT-SECBINFHSA-N 1 0 153.225 0.324 10 30 ACEERO C=C(C)C[C@H]([NH3+])[C@@H](C)S(C)(=O)=O 130930095 573735724 /nfs/dbraw/zinc/73/57/24/573735724.db2.gz SYCGGUJJXNPXBG-SFYZADRCSA-N 1 0 191.296 0.713 10 30 ACEERO C=C(C(=O)OC)[C@@H]1CCCC[NH2+]1 258114187 573735025 /nfs/dbraw/zinc/73/50/25/573735025.db2.gz HWLCUXKLZVGEPJ-QMMMGPOBSA-N 1 0 169.224 0.858 10 30 ACEERO CCC[C@]1(C(=O)N(C)O)CC[NH2+]C1 396522905 573735133 /nfs/dbraw/zinc/73/51/33/573735133.db2.gz NSQUWCFGSZXGOD-VIFPVBQESA-N 1 0 186.255 0.614 10 30 ACEERO [NH3+][C@@H]1CCCC[C@H]1NC(=O)CS 84003781 573735171 /nfs/dbraw/zinc/73/51/71/573735171.db2.gz XUGBRNXHDUHYGY-RNFRBKRXSA-N 1 0 188.296 0.302 10 30 ACEERO C[NH+]1CCC(NC(C)(C)C#N)CC1 258896814 573735316 /nfs/dbraw/zinc/73/53/16/573735316.db2.gz XHKDSSREYHXFJL-UHFFFAOYSA-N 1 0 181.283 0.972 10 30 ACEERO [NH3+][C@H]1CCCC[C@H]1NC(=O)CS 84003784 573735450 /nfs/dbraw/zinc/73/54/50/573735450.db2.gz XUGBRNXHDUHYGY-NKWVEPMBSA-N 1 0 188.296 0.302 10 30 ACEERO N#C[C@@]12CC[NH2+]CC[C@H]1C2 259618972 573736033 /nfs/dbraw/zinc/73/60/33/573736033.db2.gz NKMNJSVCYROVCS-YUMQZZPRSA-N 1 0 136.198 0.900 10 30 ACEERO N#C[C@]12CC[NH2+]CC[C@H]1C2 259618969 573736068 /nfs/dbraw/zinc/73/60/68/573736068.db2.gz NKMNJSVCYROVCS-JGVFFNPUSA-N 1 0 136.198 0.900 10 30 ACEERO O=C1CCCN(CC[C@H]2CCC[NH2+]2)O1 257853743 573736229 /nfs/dbraw/zinc/73/62/29/573736229.db2.gz NFJHYPUYYXEEEE-SECBINFHSA-N 1 0 198.266 0.683 10 30 ACEERO C=C(C)[C@H]([NH2+]C)[C@H](C)O 144770843 573736301 /nfs/dbraw/zinc/73/63/01/573736301.db2.gz QTZJGYBOQGFXOV-BQBZGAKWSA-N 1 0 129.203 0.531 10 30 ACEERO CC[C@H](C)NC(=[NH2+])SCC(N)=O 308430102 573736395 /nfs/dbraw/zinc/73/63/95/573736395.db2.gz ZFUXVVIVUJSUKS-YFKPBYRVSA-N 1 0 189.284 0.318 10 30 ACEERO O=C1CCCN(CC[C@@H]2CCC[NH2+]2)O1 257853746 573736440 /nfs/dbraw/zinc/73/64/40/573736440.db2.gz NFJHYPUYYXEEEE-VIFPVBQESA-N 1 0 198.266 0.683 10 30 ACEERO C#CCCNC(=O)[C@@H]1CCCC[NH2+]1 69791271 573736469 /nfs/dbraw/zinc/73/64/69/573736469.db2.gz BGPLXTFPFHLODY-VIFPVBQESA-N 1 0 180.251 0.268 10 30 ACEERO C#CCCNC(=O)[C@@H](C)C[NH2+]CC 69791289 573736480 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QCDVBGSZWATEGV-BJMVGYQFSA-N 1 0 156.233 0.891 10 30 ACEERO CC[C@@H]([NH3+])CC(=O)N(C)CCC#N 127161044 573781627 /nfs/dbraw/zinc/78/16/27/573781627.db2.gz SOWAVJSRUBAIOP-MRVPVSSYSA-N 1 0 183.255 0.486 10 30 ACEERO CCNC(NCCCSC)=[NH+]C 308430845 573783192 /nfs/dbraw/zinc/78/31/92/573783192.db2.gz ZOWDAPBPGDQWOQ-UHFFFAOYSA-N 1 0 189.328 0.924 10 30 ACEERO CC(=NNC(N)=[NH2+])c1ccncc1 84147268 573783422 /nfs/dbraw/zinc/78/34/22/573783422.db2.gz GFSHWYNRHCLFMR-SDQBBNPISA-N 1 0 177.211 0.079 10 30 ACEERO C[NH+]1CCC([C@@H](O)CS)CC1 258129968 573783684 /nfs/dbraw/zinc/78/36/84/573783684.db2.gz LVOWRWSSRKKSIQ-QMMMGPOBSA-N 1 0 175.297 0.619 10 30 ACEERO C[C@@H]1C[C@@H](N(C)C)[C@H](C#N)C[NH2+]1 259568497 573787060 /nfs/dbraw/zinc/78/70/60/573787060.db2.gz DBVZCDGUNBNJAC-IWSPIJDZSA-N 1 0 167.256 0.438 10 30 ACEERO C=C(Cl)CNC(=O)/C=C\C[NH3+] 393562937 573786566 /nfs/dbraw/zinc/78/65/66/573786566.db2.gz XOGPJWKCWVMJCD-IHWYPQMZSA-N 1 0 174.631 0.370 10 30 ACEERO C[NH2+][C@H](C)C1(C#N)CC1 259568544 573786592 /nfs/dbraw/zinc/78/65/92/573786592.db2.gz WPCKOEVYLDXTQB-ZCFIWIBFSA-N 1 0 124.187 0.898 10 30 ACEERO SCC[NH2+]CC1CCOCC1 258947056 573786657 /nfs/dbraw/zinc/78/66/57/573786657.db2.gz UGYYPAJCRPZFOO-UHFFFAOYSA-N 1 0 175.297 0.932 10 30 ACEERO C=CCN(C)C[C@H]1CSCC[NH2+]1 127184425 573786686 /nfs/dbraw/zinc/78/66/86/573786686.db2.gz SPJSFWCUWUVHLA-VIFPVBQESA-N 1 0 186.324 0.809 10 30 ACEERO C#C[C@]1(O)CC[N@@H+](CCCOC)C1 308431591 573786759 /nfs/dbraw/zinc/78/67/59/573786759.db2.gz UDKPTBWCBZEOJL-JTQLQIEISA-N 1 0 183.251 0.093 10 30 ACEERO CNC(=O)c1ccccc1C#CC[NH3+] 37473215 573792414 /nfs/dbraw/zinc/79/24/14/573792414.db2.gz AMLAKTDVEFEJHC-UHFFFAOYSA-N 1 0 188.230 0.356 10 30 ACEERO CC#CCN[C@@H](C)C1C[NH2+]C1 686244401 573792539 /nfs/dbraw/zinc/79/25/39/573792539.db2.gz GBCVBROVPFPMDJ-QMMMGPOBSA-N 1 0 152.241 0.207 10 30 ACEERO N#Cc1nccc(NCCC[NH3+])n1 306713178 573792840 /nfs/dbraw/zinc/79/28/40/573792840.db2.gz XJVOYXPJDIKWLF-UHFFFAOYSA-N 1 0 177.211 0.109 10 30 ACEERO C=CCN(CCO)[C@@H]1CCC[NH2+]C1 308726349 573793453 /nfs/dbraw/zinc/79/34/53/573793453.db2.gz GSXZMAUGLPSRSO-SNVBAGLBSA-N 1 0 184.283 0.219 10 30 ACEERO C#C[C@@H](COC)[NH2+][C@@H]1CCCOC1 308440771 573793690 /nfs/dbraw/zinc/79/36/90/573793690.db2.gz YUTLXYFBKHVFDS-VHSXEESVSA-N 1 0 183.251 0.403 10 30 ACEERO C[C@H]([NH3+])CN(C)c1nnccc1C#N 306712469 573793774 /nfs/dbraw/zinc/79/37/74/573793774.db2.gz UHRUEUKOYWISIZ-ZETCQYMHSA-N 1 0 191.238 0.132 10 30 ACEERO C[N@@H+]1CC[C@H](CNCC2(C#N)CC2)C1 258945208 573794012 /nfs/dbraw/zinc/79/40/12/573794012.db2.gz QFOLBKZEBLFICU-SNVBAGLBSA-N 1 0 193.294 0.831 10 30 ACEERO CN(CC#N)[C@@H]1CCC[C@@H]1C[NH3+] 84214016 573799196 /nfs/dbraw/zinc/79/91/96/573799196.db2.gz MECUPAJXTNUKOO-RKDXNWHRSA-N 1 0 167.256 0.569 10 30 ACEERO C[N@@H+]1CCC[C@@H]1C(=O)/C=C(\N)CC#N 221912242 573799256 /nfs/dbraw/zinc/79/92/56/573799256.db2.gz WUDUHKGFVJPTOW-UFGYOYAJSA-N 1 0 193.250 0.406 10 30 ACEERO C[C@H](C#N)N(C)[C@@H]1CCC[C@@H]1C[NH3+] 84214113 573799455 /nfs/dbraw/zinc/79/94/55/573799455.db2.gz MCPHVGMPASGRGW-OPRDCNLKSA-N 1 0 181.283 0.958 10 30 ACEERO C[C@@H]([NH3+])CC#Cc1cnn(C)c1Cl 642820106 573799507 /nfs/dbraw/zinc/79/95/07/573799507.db2.gz TXBHKIKYJMXQOX-SSDOTTSWSA-N 1 0 196.661 0.912 10 30 ACEERO CN(CC#N)[C@H]1CCC[C@@H]1C[NH3+] 84214017 573799570 /nfs/dbraw/zinc/79/95/70/573799570.db2.gz MECUPAJXTNUKOO-BDAKNGLRSA-N 1 0 167.256 0.569 10 30 ACEERO C=CCNC(=O)CO[C@@H]1CCC[C@H]1[NH3+] 131252031 573799795 /nfs/dbraw/zinc/79/97/95/573799795.db2.gz BMHYJSSYXZJUSJ-RKDXNWHRSA-N 1 0 198.266 0.185 10 30 ACEERO C#C[C@]1(O)C[C@H](C)[NH2+][C@@H](C)[C@@H]1C 238515030 573799798 /nfs/dbraw/zinc/79/97/98/573799798.db2.gz HRHRIJWDJPGDTH-XKNYDFJKSA-N 1 0 167.252 0.757 10 30 ACEERO Cc1cc([C@H](N)C[NH3+])ccc1C#N 72200093 573799837 /nfs/dbraw/zinc/79/98/37/573799837.db2.gz GYOAQLUTXUQOQS-SNVBAGLBSA-N 1 0 175.235 0.825 10 30 ACEERO C[Si](C)(C)C#C[C@@H]([NH3+])CO 238515013 573799876 /nfs/dbraw/zinc/79/98/76/573799876.db2.gz WLSFUAUOSNFPBP-SSDOTTSWSA-N 1 0 157.289 0.187 10 30 ACEERO Cc1cc([C@H]([NH3+])CO)ccc1C#N 72197382 573800044 /nfs/dbraw/zinc/80/00/44/573800044.db2.gz BJYQSDNEQRNIII-SNVBAGLBSA-N 1 0 176.219 0.859 10 30 ACEERO N#Cc1ccc(O[C@H]2CC[NH2+]C2)cn1 122702088 573800090 /nfs/dbraw/zinc/80/00/90/573800090.db2.gz UAZAOJAJZMFJIV-JTQLQIEISA-N 1 0 189.218 0.694 10 30 ACEERO C#C[C@H]([NH2+][C@H](CC)C(N)=O)C(C)(C)C 308748329 573800105 /nfs/dbraw/zinc/80/01/05/573800105.db2.gz SMOGALJFFANPGO-BDAKNGLRSA-N 1 0 196.294 0.888 10 30 ACEERO C[NH2+]CCOc1ccc(C#N)nc1 122701239 573800118 /nfs/dbraw/zinc/80/01/18/573800118.db2.gz GQXMDIKZLZJBAG-UHFFFAOYSA-N 1 0 177.207 0.551 10 30 ACEERO C=CCNC(=[NH2+])SC(C)=O 238125227 573800128 /nfs/dbraw/zinc/80/01/28/573800128.db2.gz PMXVYTMTWLMWNS-UHFFFAOYSA-N 1 0 158.226 0.976 10 30 ACEERO O=CC[NH2+]CCc1ccncc1 258951095 573800333 /nfs/dbraw/zinc/80/03/33/573800333.db2.gz UTKOYNCEGIHVHX-UHFFFAOYSA-N 1 0 164.208 0.413 10 30 ACEERO CC[C@H]([NH2+][C@@H]1CC[C@@H](C#N)C1)C(N)=O 308747222 573800900 /nfs/dbraw/zinc/80/09/00/573800900.db2.gz RUQMEDASIXZDJA-HLTSFMKQSA-N 1 0 195.266 0.532 10 30 ACEERO C=CCNC(=O)CO[C@H]1CCC[C@H]1[NH3+] 131252248 573800933 /nfs/dbraw/zinc/80/09/33/573800933.db2.gz BMHYJSSYXZJUSJ-BDAKNGLRSA-N 1 0 198.266 0.185 10 30 ACEERO C#C[C@@H]([NH2+][C@H](CC)C(N)=O)C(C)(C)C 308748338 573800936 /nfs/dbraw/zinc/80/09/36/573800936.db2.gz SMOGALJFFANPGO-RKDXNWHRSA-N 1 0 196.294 0.888 10 30 ACEERO C=CCNC(=O)CO[C@@H]1CCC[C@@H]1[NH3+] 131251614 573800995 /nfs/dbraw/zinc/80/09/95/573800995.db2.gz BMHYJSSYXZJUSJ-DTWKUNHWSA-N 1 0 198.266 0.185 10 30 ACEERO C[C@H](O)[C@@H](C)[N@@H+]1CCCC[C@@H]1C=O 87148116 573801079 /nfs/dbraw/zinc/80/10/79/573801079.db2.gz NHTBLJLVWOXCLD-KXUCPTDWSA-N 1 0 185.267 0.809 10 30 ACEERO N#CCO[C@H]1CCC[C@H]1C[NH3+] 84240394 573801155 /nfs/dbraw/zinc/80/11/55/573801155.db2.gz DGJHBFOABFKMGE-YUMQZZPRSA-N 1 0 154.213 0.654 10 30 ACEERO CC[C@H]([NH2+][C@@H]1CC[C@H](C#N)C1)C(N)=O 308747236 573801262 /nfs/dbraw/zinc/80/12/62/573801262.db2.gz RUQMEDASIXZDJA-YIZRAAEISA-N 1 0 195.266 0.532 10 30 ACEERO CCCC[C@@H]([NH2+]CCCC#N)C(N)=O 308745386 573801297 /nfs/dbraw/zinc/80/12/97/573801297.db2.gz QZYQPOCDNQJTJN-SECBINFHSA-N 1 0 197.282 0.924 10 30 ACEERO C=C[C@]1(O)C[C@H](C)[NH2+]C[C@@H]1C 238515366 573801364 /nfs/dbraw/zinc/80/13/64/573801364.db2.gz NYRMUKJBNRVBDY-CIUDSAMLSA-N 1 0 155.241 0.921 10 30 ACEERO CC[C@H]([NH2+][C@H]1CC[C@H](C#N)C1)C(N)=O 308746989 573801405 /nfs/dbraw/zinc/80/14/05/573801405.db2.gz RUQMEDASIXZDJA-CIUDSAMLSA-N 1 0 195.266 0.532 10 30 ACEERO C[NH+](C)CC#Cc1cnc(F)c(N)c1 118456791 573801519 /nfs/dbraw/zinc/80/15/19/573801519.db2.gz YSUJBXUHDKIQQK-UHFFFAOYSA-N 1 0 193.225 0.716 10 30 ACEERO C[C@@H](O)[C@@H](C)[NH+]1CCC(C=O)CC1 87148120 573801597 /nfs/dbraw/zinc/80/15/97/573801597.db2.gz SKWFJGFGTQIICV-RKDXNWHRSA-N 1 0 185.267 0.667 10 30 ACEERO C#C[C@@](C)(CC)[NH2+][C@@H]1COC[C@H]1O 687972524 573800802 /nfs/dbraw/zinc/80/08/02/573800802.db2.gz JVAOXKDOXHHSHR-BBBLOLIVSA-N 1 0 183.251 0.138 10 30 ACEERO N#Cc1ccc(OC2CC([NH3+])C2)cn1 122708545 573802849 /nfs/dbraw/zinc/80/28/49/573802849.db2.gz MEPNCDYEYJXMCI-UHFFFAOYSA-N 1 0 189.218 0.822 10 30 ACEERO N#CCO[C@H]1CCC[C@@H]1C[NH3+] 84240390 573802853 /nfs/dbraw/zinc/80/28/53/573802853.db2.gz DGJHBFOABFKMGE-SFYZADRCSA-N 1 0 154.213 0.654 10 30 ACEERO [NH2+]=C(NC[C@@H]1CCC[C@H]1O)NC1CC1 84239259 573802205 /nfs/dbraw/zinc/80/22/05/573802205.db2.gz VOZXMJOPQNWHJE-IONNQARKSA-N 1 0 197.282 0.214 10 30 ACEERO C[C@H](C#N)NC[C@@H]1CCC[C@@H]1O 84237539 573802426 /nfs/dbraw/zinc/80/24/26/573802426.db2.gz DZCMZAXPGZPQPQ-VGMNWLOBSA-N 1 0 168.240 0.649 10 30 ACEERO C=CC[NH2+]CCN(C)C[C@H](C)OC 393563401 573802651 /nfs/dbraw/zinc/80/26/51/573802651.db2.gz KWXNTSOAUVGIOB-JTQLQIEISA-N 1 0 186.299 0.729 10 30 ACEERO C=CCN(CCC)C(=O)C[NH2+]C 131246480 573802923 /nfs/dbraw/zinc/80/29/23/573802923.db2.gz NHHCTEZINZTJQN-UHFFFAOYSA-N 1 0 170.256 0.630 10 30 ACEERO N#CCO[C@@H]1CCC[C@@H]1C[NH3+] 84240385 573802930 /nfs/dbraw/zinc/80/29/30/573802930.db2.gz DGJHBFOABFKMGE-HTQZYQBOSA-N 1 0 154.213 0.654 10 30 ACEERO N#CCO[C@@H]1CCC[C@H]1C[NH3+] 84240388 573802942 /nfs/dbraw/zinc/80/29/42/573802942.db2.gz DGJHBFOABFKMGE-JGVFFNPUSA-N 1 0 154.213 0.654 10 30 ACEERO C[C@@H]([C@@H](C)O)[NH+]1CCC(C=O)CC1 87148118 573803037 /nfs/dbraw/zinc/80/30/37/573803037.db2.gz SKWFJGFGTQIICV-DTWKUNHWSA-N 1 0 185.267 0.667 10 30 ACEERO C#CCOC(=O)CC(C)(C)[NH3+] 238139185 573803120 /nfs/dbraw/zinc/80/31/20/573803120.db2.gz DCHNUYFKMWTIHU-UHFFFAOYSA-N 1 0 155.197 0.290 10 30 ACEERO O=CCc1noc(C2CC[NH2+]CC2)n1 258135702 573803317 /nfs/dbraw/zinc/80/33/17/573803317.db2.gz UZVJJKWZDCOGJJ-UHFFFAOYSA-N 1 0 195.222 0.278 10 30 ACEERO C#CC[NH2+]CC(=O)N(CC=C)CCC 131242904 573803332 /nfs/dbraw/zinc/80/33/32/573803332.db2.gz BPSXTTDFBGGZCZ-UHFFFAOYSA-N 1 0 194.278 0.634 10 30 ACEERO C[Si](C)(C)C#C[C@H](O)[C@H]1CCC[NH2+]1 238516264 573803373 /nfs/dbraw/zinc/80/33/73/573803373.db2.gz RLWRIVLVMMQARZ-ZJUUUORDSA-N 1 0 197.354 0.980 10 30 ACEERO C[C@H](C#N)NC[C@H]1CCC[C@@H]1O 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C[N@@H+]1CCC[C@@H]([C@H](N)C2(C#N)CC2)C1 259228255 573895405 /nfs/dbraw/zinc/89/54/05/573895405.db2.gz FLFCAECOBMGQQY-ZJUUUORDSA-N 1 0 193.294 0.959 10 30 ACEERO N#CCC[NH2+]C1CC(O)C1 84444314 573895408 /nfs/dbraw/zinc/89/54/08/573895408.db2.gz JCOJJTBRTSQZPX-UHFFFAOYSA-N 1 0 140.186 0.013 10 30 ACEERO C=C[C@@H](CO)NC[C@H]1CCCC[NH2+]1 717571386 573895588 /nfs/dbraw/zinc/89/55/88/573895588.db2.gz UMTRIDIUROFVAD-VHSXEESVSA-N 1 0 184.283 0.265 10 30 ACEERO C=CC[N@H+](C[C@H]1CNCCO1)C(C)C 131595981 573895604 /nfs/dbraw/zinc/89/56/04/573895604.db2.gz OYIOJOWSGJMZEJ-LLVKDONJSA-N 1 0 198.310 0.871 10 30 ACEERO C=C(C#N)N1CC[NH+]([C@@H](C)CC)CC1 84454463 573895717 /nfs/dbraw/zinc/89/57/17/573895717.db2.gz LSLSOYSMSJRPEX-JTQLQIEISA-N 1 0 193.294 0.912 10 30 ACEERO C#C[C@H](CO)[NH2+][C@@H](C)CC=C 715052984 573896706 /nfs/dbraw/zinc/89/67/06/573896706.db2.gz KPDUOUPWZCHYNQ-DTWKUNHWSA-N 1 0 153.225 0.535 10 30 ACEERO C[C@H](CC#N)[NH2+]C1CC(O)C1 84444030 573895826 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C[N@@H+]1CCC[C@H](C2(C=O)COC2)C1 259273988 574012183 /nfs/dbraw/zinc/01/21/83/574012183.db2.gz PAKWWVRBVCLGKV-VIFPVBQESA-N 1 0 183.251 0.544 10 30 ACEERO N#C[C@H](C[NH3+])Cc1ccns1 259592894 574012211 /nfs/dbraw/zinc/01/22/11/574012211.db2.gz GDMAZJXPQLAQLF-LURJTMIESA-N 1 0 167.237 0.784 10 30 ACEERO C=CC[NH2+]CCSc1ncnn1C 128043632 574013101 /nfs/dbraw/zinc/01/31/01/574013101.db2.gz ZZZSMWSLXBUWIC-UHFFFAOYSA-N 1 0 198.295 0.683 10 30 ACEERO [NH3+]C[C@H](S)c1ccc[nH]1 259273948 574013165 /nfs/dbraw/zinc/01/31/65/574013165.db2.gz OZXGGGHIRBUZEX-LURJTMIESA-N 1 0 142.227 0.944 10 30 ACEERO N#C[C@@H](C[NH3+])Cc1ccns1 259592899 574013232 /nfs/dbraw/zinc/01/32/32/574013232.db2.gz GDMAZJXPQLAQLF-ZCFIWIBFSA-N 1 0 167.237 0.784 10 30 ACEERO C=CC[NH2+][C@@H]1CCn2nccc2C1 585382191 574013311 /nfs/dbraw/zinc/01/33/11/574013311.db2.gz DJSVIMXQSJVYGW-SECBINFHSA-N 1 0 177.251 0.974 10 30 ACEERO CC[C@](C)(C[NH3+])C(=O)N(C)CCC#N 128078825 574014560 /nfs/dbraw/zinc/01/45/60/574014560.db2.gz LFBQBIFGFHAPRB-SNVBAGLBSA-N 1 0 197.282 0.733 10 30 ACEERO C[C@@]([NH3+])(CO)c1cccc(CC#N)c1 104498403 574014691 /nfs/dbraw/zinc/01/46/91/574014691.db2.gz ZGSNGUSRZQGLCO-LLVKDONJSA-N 1 0 190.246 0.919 10 30 ACEERO C[N@@H+]1CCC[C@@H](C2(C=O)COC2)C1 259273986 574014979 /nfs/dbraw/zinc/01/49/79/574014979.db2.gz PAKWWVRBVCLGKV-SECBINFHSA-N 1 0 183.251 0.544 10 30 ACEERO CC[C@@](C)(C[NH3+])C(=O)N(C)CCC#N 128078576 574016633 /nfs/dbraw/zinc/01/66/33/574016633.db2.gz LFBQBIFGFHAPRB-JTQLQIEISA-N 1 0 197.282 0.733 10 30 ACEERO C#CCNC(=O)[C@](C)(CC)C[NH3+] 128077004 574016743 /nfs/dbraw/zinc/01/67/43/574016743.db2.gz NVXYBJNECJDVHY-SECBINFHSA-N 1 0 168.240 0.111 10 30 ACEERO C=CCN[C@H](C[NH3+])c1cn(C)nc1C 128063257 574016770 /nfs/dbraw/zinc/01/67/70/574016770.db2.gz YNRYABLNCZIJRQ-SNVBAGLBSA-N 1 0 194.282 0.504 10 30 ACEERO C=CCNC(=O)[C@](C)(CC)C[NH3+] 128076566 574016867 /nfs/dbraw/zinc/01/68/67/574016867.db2.gz XYCIODODTROTLP-SECBINFHSA-N 1 0 170.256 0.664 10 30 ACEERO C=CC[C@H]([NH3+])c1nncn1CC 128129038 574017800 /nfs/dbraw/zinc/01/78/00/574017800.db2.gz ZPNWLHHLSWVVNR-ZETCQYMHSA-N 1 0 166.228 0.874 10 30 ACEERO C#CC[C@@H]([NH3+])c1nncn1CCC 128129293 574018120 /nfs/dbraw/zinc/01/81/20/574018120.db2.gz QFVVZQNOGANEBU-MRVPVSSYSA-N 1 0 178.239 0.711 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)NCC(F)(F)F 128132960 574018168 /nfs/dbraw/zinc/01/81/68/574018168.db2.gz QOQXHAOOXRTFIF-YFKPBYRVSA-N 1 0 194.156 0.016 10 30 ACEERO C=CC[C@H]([NH3+])c1nncn1CCOC 128132704 574018186 /nfs/dbraw/zinc/01/81/86/574018186.db2.gz BUTUZEIWKFFWQH-QMMMGPOBSA-N 1 0 196.254 0.500 10 30 ACEERO C[C@](O)(CO)C[NH2+]CCCCC#N 85254439 574018297 /nfs/dbraw/zinc/01/82/97/574018297.db2.gz HIXUSUAKPDNRIQ-SECBINFHSA-N 1 0 186.255 0.013 10 30 ACEERO CC[C@@](C)(C[NH3+])C(=O)NCCCC#N 128133896 574018349 /nfs/dbraw/zinc/01/83/49/574018349.db2.gz GPMIUHAPEKPPQL-JTQLQIEISA-N 1 0 197.282 0.781 10 30 ACEERO CC[C@@](C)(C[NH3+])C(=O)NC[C@@H](C)C#N 128134356 574018387 /nfs/dbraw/zinc/01/83/87/574018387.db2.gz WGBGSKLXWZECGN-WPRPVWTQSA-N 1 0 197.282 0.637 10 30 ACEERO COc1ncc(N)cc1[C@H](N)CC#N 104507306 574019622 /nfs/dbraw/zinc/01/96/22/574019622.db2.gz NIZBPHAYCIDOON-MRVPVSSYSA-N 1 0 192.222 0.586 10 30 ACEERO CC[C@](C)(C[NH3+])C(=O)NCCCC#N 128134127 574019673 /nfs/dbraw/zinc/01/96/73/574019673.db2.gz GPMIUHAPEKPPQL-SNVBAGLBSA-N 1 0 197.282 0.781 10 30 ACEERO C#CC[C@H]([NH3+])c1nncn1CC(C)C 128133656 574019692 /nfs/dbraw/zinc/01/96/92/574019692.db2.gz LBWHUSFZLINKDD-VIFPVBQESA-N 1 0 192.266 0.957 10 30 ACEERO C#CC[C@@H]([NH3+])c1nncn1CC(C)C 128133414 574019718 /nfs/dbraw/zinc/01/97/18/574019718.db2.gz LBWHUSFZLINKDD-SECBINFHSA-N 1 0 192.266 0.957 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)NCC(F)(F)F 128133187 574019898 /nfs/dbraw/zinc/01/98/98/574019898.db2.gz QOQXHAOOXRTFIF-RXMQYKEDSA-N 1 0 194.156 0.016 10 30 ACEERO CC[C@@](C)(C[NH3+])C(=O)N[C@@H](C)CC#N 128130352 574019924 /nfs/dbraw/zinc/01/99/24/574019924.db2.gz HDOJBWLWHGVEKK-WPRPVWTQSA-N 1 0 197.282 0.780 10 30 ACEERO C=CCNC(=O)[C@H]([NH3+])CC=C 128140679 574019941 /nfs/dbraw/zinc/01/99/41/574019941.db2.gz QHMAPDGGWONQEP-SSDOTTSWSA-N 1 0 154.213 0.192 10 30 ACEERO CC[C@](C)(C[NH3+])C(=O)N[C@@H](C)CC#N 128130573 574019970 /nfs/dbraw/zinc/01/99/70/574019970.db2.gz HDOJBWLWHGVEKK-WCBMZHEXSA-N 1 0 197.282 0.780 10 30 ACEERO N#CC[C@@H]([NH3+])c1cc(C[NH3+])ccc1O 104507891 574019971 /nfs/dbraw/zinc/01/99/71/574019971.db2.gz AFLYTHILUFYQIC-SECBINFHSA-N 1 0 191.234 0.764 10 30 ACEERO Cc1cc([C@H](N)CC#N)cnc1N 104514229 574021325 /nfs/dbraw/zinc/02/13/25/574021325.db2.gz WBSYOMZLXZTZCM-MRVPVSSYSA-N 1 0 176.223 0.886 10 30 ACEERO CCN(CCC#N)C1C[NH2+]C1 85259291 574021462 /nfs/dbraw/zinc/02/14/62/574021462.db2.gz HXAKIFQURZDWFO-UHFFFAOYSA-N 1 0 153.229 0.194 10 30 ACEERO C=C[C@@H]([NH3+])c1cc(N)ccn1 104514950 574021466 /nfs/dbraw/zinc/02/14/66/574021466.db2.gz AYDTWUCXUKIIPB-SSDOTTSWSA-N 1 0 149.197 0.850 10 30 ACEERO CN(CCCC#N)C1C[NH2+]C1 85258310 574021486 /nfs/dbraw/zinc/02/14/86/574021486.db2.gz RWZSKESMAYOBCD-UHFFFAOYSA-N 1 0 153.229 0.194 10 30 ACEERO C=C[C@@H](C)N(C)C1C[NH2+]C1 85258193 574021529 /nfs/dbraw/zinc/02/15/29/574021529.db2.gz WOFUAAOLTIXPSV-SSDOTTSWSA-N 1 0 140.230 0.465 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)N(C)CCC#N 128155529 574021616 /nfs/dbraw/zinc/02/16/16/574021616.db2.gz UCTCQKNUVGBDMF-QMMMGPOBSA-N 1 0 181.239 0.262 10 30 ACEERO C#CC(C)(C)NC(=O)[C@](C)(CC)C[NH3+] 128149740 574021632 /nfs/dbraw/zinc/02/16/32/574021632.db2.gz JFQVPZKLQGVJLH-LLVKDONJSA-N 1 0 196.294 0.889 10 30 ACEERO N#CCc1cc([C@H]([NH3+])CO)cs1 104513524 574021701 /nfs/dbraw/zinc/02/17/01/574021701.db2.gz JBDMLNJFJWKNGC-MRVPVSSYSA-N 1 0 182.248 0.806 10 30 ACEERO C#CCCNC(=O)[C@@](C)(CC)C[NH3+] 128151320 574021757 /nfs/dbraw/zinc/02/17/57/574021757.db2.gz LPZHGUIWSYTTER-JTQLQIEISA-N 1 0 182.267 0.501 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)N(C)CCC#N 128155290 574021804 /nfs/dbraw/zinc/02/18/04/574021804.db2.gz UCTCQKNUVGBDMF-MRVPVSSYSA-N 1 0 181.239 0.262 10 30 ACEERO CCN(C1C[NH2+]C1)[C@@H](C)C#N 85259182 574021837 /nfs/dbraw/zinc/02/18/37/574021837.db2.gz BAEWJONRIYYMKF-ZETCQYMHSA-N 1 0 153.229 0.192 10 30 ACEERO C#CC(C)(C)NC(=O)[C@@](C)(CC)C[NH3+] 128149485 574021868 /nfs/dbraw/zinc/02/18/68/574021868.db2.gz JFQVPZKLQGVJLH-NSHDSACASA-N 1 0 196.294 0.889 10 30 ACEERO C[N@@H+]1CC[C@@H](C2(C#N)COC2)C1 259277298 574021948 /nfs/dbraw/zinc/02/19/48/574021948.db2.gz PDLRTITXYFIJSX-MRVPVSSYSA-N 1 0 166.224 0.478 10 30 ACEERO N#C[C@H]1CCSC[C@H]1[NH3+] 258524360 574021999 /nfs/dbraw/zinc/02/19/99/574021999.db2.gz MTMAMRQNVDDFDA-PHDIDXHHSA-N 1 0 142.227 0.590 10 30 ACEERO N#C[C@@H]1CCSC[C@@H]1[NH3+] 258524363 574022054 /nfs/dbraw/zinc/02/20/54/574022054.db2.gz MTMAMRQNVDDFDA-WDSKDSINSA-N 1 0 142.227 0.590 10 30 ACEERO CC[C@@H](C#N)N(C)C1C[NH2+]C1 85258084 574022061 /nfs/dbraw/zinc/02/20/61/574022061.db2.gz JBEQQSYDSKZDAI-ZETCQYMHSA-N 1 0 153.229 0.192 10 30 ACEERO CC[C@H](C#N)N(C)C1C[NH2+]C1 85258085 574022129 /nfs/dbraw/zinc/02/21/29/574022129.db2.gz JBEQQSYDSKZDAI-SSDOTTSWSA-N 1 0 153.229 0.192 10 30 ACEERO N#C[C@@H]1CCSC[C@H]1[NH3+] 258524358 574022235 /nfs/dbraw/zinc/02/22/35/574022235.db2.gz MTMAMRQNVDDFDA-NTSWFWBYSA-N 1 0 142.227 0.590 10 30 ACEERO N#CC[C@@H](N)c1cncc(N)c1 104515787 574022304 /nfs/dbraw/zinc/02/23/04/574022304.db2.gz FEEOELPUKHTMKJ-MRVPVSSYSA-N 1 0 162.196 0.577 10 30 ACEERO C[C@H](CC#N)N(C)C1C[NH2+]C1 85258042 574022343 /nfs/dbraw/zinc/02/23/43/574022343.db2.gz DZUPFDYENLTGHT-SSDOTTSWSA-N 1 0 153.229 0.192 10 30 ACEERO C[NH2+]C[C@@H](C)Oc1cccc(C#N)n1 81598687 574022351 /nfs/dbraw/zinc/02/23/51/574022351.db2.gz SXMOGIPNIKSSTC-MRVPVSSYSA-N 1 0 191.234 0.940 10 30 ACEERO C[NH2+]C[C@H](C)Oc1cccc(C#N)n1 81598684 574022366 /nfs/dbraw/zinc/02/23/66/574022366.db2.gz SXMOGIPNIKSSTC-QMMMGPOBSA-N 1 0 191.234 0.940 10 30 ACEERO N#CC[C@@H](N)c1cc(N)cc[nH+]1 104512991 574022780 /nfs/dbraw/zinc/02/27/80/574022780.db2.gz KCJYQDBQNPLNSQ-SSDOTTSWSA-N 1 0 162.196 0.577 10 30 ACEERO C[C@@H](CC#N)N(C)C1C[NH2+]C1 85258041 574022806 /nfs/dbraw/zinc/02/28/06/574022806.db2.gz DZUPFDYENLTGHT-ZETCQYMHSA-N 1 0 153.229 0.192 10 30 ACEERO C[N@@H+]1CC[C@H](C2(C#N)COC2)C1 259277302 574022860 /nfs/dbraw/zinc/02/28/60/574022860.db2.gz PDLRTITXYFIJSX-QMMMGPOBSA-N 1 0 166.224 0.478 10 30 ACEERO C=C[C@@H]([NH3+])c1ccc(N)cc1CO 104513606 574022866 /nfs/dbraw/zinc/02/28/66/574022866.db2.gz LIDLHHCAXLGBNE-SNVBAGLBSA-N 1 0 178.235 0.947 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(CC)CC(=C)C 128146127 574022952 /nfs/dbraw/zinc/02/29/52/574022952.db2.gz PIKVKAQUKSLQIW-JTQLQIEISA-N 1 0 194.278 0.762 10 30 ACEERO C[NH2+]C[C@@H](C)Oc1cccnc1C#N 131812429 574024954 /nfs/dbraw/zinc/02/49/54/574024954.db2.gz SJANNGWZXOLDHL-MRVPVSSYSA-N 1 0 191.234 0.940 10 30 ACEERO C[C@H](C#N)CN1C[C@H]2C[NH2+]C[C@@H]2C1 85283476 574027608 /nfs/dbraw/zinc/02/76/08/574027608.db2.gz HDAAUOZLPLKQRB-OPRDCNLKSA-N 1 0 179.267 0.297 10 30 ACEERO C[C@H](C[NH+]1CCCC1)NCC#N 49180264 574027634 /nfs/dbraw/zinc/02/76/34/574027634.db2.gz CANGRLAKDWKVIH-SECBINFHSA-N 1 0 167.256 0.584 10 30 ACEERO CC[C@H](C#N)N1C[C@H]2C[NH2+]C[C@@H]2C1 85283342 574027677 /nfs/dbraw/zinc/02/76/77/574027677.db2.gz OAPYPLKMCVMGAG-OPRDCNLKSA-N 1 0 179.267 0.440 10 30 ACEERO CC[C@H](C#N)N1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 85285629 574027834 /nfs/dbraw/zinc/02/78/34/574027834.db2.gz QCWUONXDYYHODE-UKKRHICBSA-N 1 0 193.294 0.828 10 30 ACEERO C[C@@H]1[C@H]2C[NH2+]C[C@@H]2C[N@@H+]1CCCC#N 85286152 574027889 /nfs/dbraw/zinc/02/78/89/574027889.db2.gz SFETXJKBPNHYER-GMTAPVOTSA-N 1 0 193.294 0.830 10 30 ACEERO C[C@H]([NH3+])CN(C)CCCC#N 393607120 574027958 /nfs/dbraw/zinc/02/79/58/574027958.db2.gz ZMKXQAKXAKWUIB-QMMMGPOBSA-N 1 0 155.245 0.569 10 30 ACEERO C[C@@H]([NH3+])CN(C)CCCC#N 393607119 574028069 /nfs/dbraw/zinc/02/80/69/574028069.db2.gz ZMKXQAKXAKWUIB-MRVPVSSYSA-N 1 0 155.245 0.569 10 30 ACEERO C[C@H](C#N)N1C[C@H]2C[NH2+]C[C@@H]2C1 85283192 574028129 /nfs/dbraw/zinc/02/81/29/574028129.db2.gz QIWSOMPWOABMSX-IWSPIJDZSA-N 1 0 165.240 0.050 10 30 ACEERO CC[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1CC#N 85287461 574028156 /nfs/dbraw/zinc/02/81/56/574028156.db2.gz ZZVVGWHZCNZTHQ-KXUCPTDWSA-N 1 0 179.267 0.440 10 30 ACEERO CC[C@H](C#N)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85283336 574028266 /nfs/dbraw/zinc/02/82/66/574028266.db2.gz OAPYPLKMCVMGAG-KXUCPTDWSA-N 1 0 179.267 0.440 10 30 ACEERO C[C@@H](C#N)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85283185 574028325 /nfs/dbraw/zinc/02/83/25/574028325.db2.gz QIWSOMPWOABMSX-XHNCKOQMSA-N 1 0 165.240 0.050 10 30 ACEERO C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2CN1CC#N 85285681 574028352 /nfs/dbraw/zinc/02/83/52/574028352.db2.gz ZULXZPSORQHYHW-HLTSFMKQSA-N 1 0 165.240 0.050 10 30 ACEERO CC1(C)[C@@H]2C[NH2+]C[C@@H]2CN1CCC#N 85289148 574029346 /nfs/dbraw/zinc/02/93/46/574029346.db2.gz RLSZIVZTIZJDLR-NXEZZACHSA-N 1 0 193.294 0.830 10 30 ACEERO C[C@H]1CSCCN1CC=O 112086582 574031606 /nfs/dbraw/zinc/03/16/06/574031606.db2.gz USWZQPZBVLHDID-ZETCQYMHSA-N 1 0 159.254 0.623 10 30 ACEERO N/C(=N\O)C1CC[NH+](CCF)CC1 87775681 574031783 /nfs/dbraw/zinc/03/17/83/574031783.db2.gz OPQOMJBIWRJWCA-UHFFFAOYSA-N 1 0 189.234 0.414 10 30 ACEERO C[C@@H](C#N)S[C@H](C)C[NH3+] 85307252 574031826 /nfs/dbraw/zinc/03/18/26/574031826.db2.gz QGROYRMDJCVPRH-RITPCOANSA-N 1 0 144.243 0.979 10 30 ACEERO N/C(=N\O)[C@H]1CCC[N@H+](CCF)C1 87775679 574031974 /nfs/dbraw/zinc/03/19/74/574031974.db2.gz OYUBDABJVXTOKA-ZETCQYMHSA-N 1 0 189.234 0.414 10 30 ACEERO C[C@@H](C[NH3+])S[C@H](C)C#N 85307254 574032035 /nfs/dbraw/zinc/03/20/35/574032035.db2.gz QGROYRMDJCVPRH-NTSWFWBYSA-N 1 0 144.243 0.979 10 30 ACEERO N#Cc1cccc(N2C[C@@H]([NH3+])C2=O)c1 227618389 574032061 /nfs/dbraw/zinc/03/20/61/574032061.db2.gz GJPOVSXUVJKECH-SECBINFHSA-N 1 0 187.202 0.232 10 30 ACEERO C[N@@H+]1CC[C@@H](C(F)(F)C=O)C1 258468899 574032275 /nfs/dbraw/zinc/03/22/75/574032275.db2.gz HWMPDXJWUVIKSF-ZCFIWIBFSA-N 1 0 163.167 0.772 10 30 ACEERO C[C@H](C[NH3+])SCCC#N 85308325 574032380 /nfs/dbraw/zinc/03/23/80/574032380.db2.gz UYXJNTVSUQWQQT-ZCFIWIBFSA-N 1 0 144.243 0.980 10 30 ACEERO C[C@@H](C[NH3+])SCCC#N 85308323 574032398 /nfs/dbraw/zinc/03/23/98/574032398.db2.gz UYXJNTVSUQWQQT-LURJTMIESA-N 1 0 144.243 0.980 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(CC)C(C)C 128189405 574036368 /nfs/dbraw/zinc/03/63/68/574036368.db2.gz ZTEHZOTWKPIVTC-VIFPVBQESA-N 1 0 182.267 0.594 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(C)[C@@H](C)CC 128196669 574036376 /nfs/dbraw/zinc/03/63/76/574036376.db2.gz PKJGEMFJGCPCPI-DTWKUNHWSA-N 1 0 182.267 0.594 10 30 ACEERO C[C@H](C#N)C[NH2+]C(C)(C)[C@H](C)O 128185203 574036453 /nfs/dbraw/zinc/03/64/53/574036453.db2.gz GLIOOYGTTUCWDQ-SFYZADRCSA-N 1 0 170.256 0.895 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(CC)[C@@H](C)CC 128199388 574036455 /nfs/dbraw/zinc/03/64/55/574036455.db2.gz CQMJXQPHMGWGKL-VHSXEESVSA-N 1 0 196.294 0.984 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(C)[C@H](C)CC 128196907 574036488 /nfs/dbraw/zinc/03/64/88/574036488.db2.gz PKJGEMFJGCPCPI-BDAKNGLRSA-N 1 0 182.267 0.594 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(CC)C(C)C 128189163 574036596 /nfs/dbraw/zinc/03/65/96/574036596.db2.gz ZTEHZOTWKPIVTC-SECBINFHSA-N 1 0 182.267 0.594 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(CC)[C@H](C)CC 128199173 574036695 /nfs/dbraw/zinc/03/66/95/574036695.db2.gz CQMJXQPHMGWGKL-NXEZZACHSA-N 1 0 196.294 0.984 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(CC)[C@@H](C)CC 128199862 574036791 /nfs/dbraw/zinc/03/67/91/574036791.db2.gz CQMJXQPHMGWGKL-UWVGGRQHSA-N 1 0 196.294 0.984 10 30 ACEERO C[C@H]([NH3+])CCSCC#N 85317628 574036798 /nfs/dbraw/zinc/03/67/98/574036798.db2.gz BPCDTFBOJNWNRX-LURJTMIESA-N 1 0 144.243 0.980 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(C)CC(C)C 128195494 574036867 /nfs/dbraw/zinc/03/68/67/574036867.db2.gz VRLDILGFWBDKCJ-SECBINFHSA-N 1 0 182.267 0.451 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(CCC)C1CC1 128193817 574036882 /nfs/dbraw/zinc/03/68/82/574036882.db2.gz YVFFVPWMJRDSAG-JTQLQIEISA-N 1 0 194.278 0.738 10 30 ACEERO C[C@@]1(CNC(N)=[NH+]N)CCCS1 87797315 574037145 /nfs/dbraw/zinc/03/71/45/574037145.db2.gz LOHXBMIBNHGGCT-ZETCQYMHSA-N 1 0 188.300 0.050 10 30 ACEERO CCC[C@@H]([NH3+])CC(=O)NCCC#N 128213834 574038459 /nfs/dbraw/zinc/03/84/59/574038459.db2.gz MLANXNCGMJBJMF-MRVPVSSYSA-N 1 0 183.255 0.534 10 30 ACEERO C[C@]1(CN/C(N)=[NH+]/O)CCCS1 87797614 574038772 /nfs/dbraw/zinc/03/87/72/574038772.db2.gz JJEVCWGWRUPQAA-SSDOTTSWSA-N 1 0 189.284 0.566 10 30 ACEERO C[C@H](C[NH3+])CSCC#N 85336629 574038828 /nfs/dbraw/zinc/03/88/28/574038828.db2.gz CJHGHXBIIUZVFQ-ZCFIWIBFSA-N 1 0 144.243 0.838 10 30 ACEERO N#Cc1cnccc1O[C@@H]1CC[NH2+]C1 306983460 574038884 /nfs/dbraw/zinc/03/88/84/574038884.db2.gz KRMAWIGLNSGJHW-SECBINFHSA-N 1 0 189.218 0.694 10 30 ACEERO C[C@@H](C[NH3+])CSCC#N 85336626 574039006 /nfs/dbraw/zinc/03/90/06/574039006.db2.gz CJHGHXBIIUZVFQ-LURJTMIESA-N 1 0 144.243 0.838 10 30 ACEERO C[C@@H]([NH3+])[C@H](N)c1cccc(C#N)c1 306989376 574039042 /nfs/dbraw/zinc/03/90/42/574039042.db2.gz HFIUQJFOXFLUOO-XCBNKYQSSA-N 1 0 175.235 0.905 10 30 ACEERO 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/nfs/dbraw/zinc/04/19/68/574041968.db2.gz MORMGFLTMRUYAR-IONNQARKSA-N 1 0 180.251 0.252 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)N1CCOC[C@@H]1C 128255927 574043254 /nfs/dbraw/zinc/04/32/54/574043254.db2.gz MQJRZAAAEQTDDA-DTWKUNHWSA-N 1 0 198.266 0.137 10 30 ACEERO CC(C)([NH3+])CSCC#N 85350883 574043285 /nfs/dbraw/zinc/04/32/85/574043285.db2.gz QYJILMGBFSKBPO-UHFFFAOYSA-N 1 0 144.243 0.980 10 30 ACEERO C[C@H](CC[NH+](C)C)NCCC#N 49557630 574043448 /nfs/dbraw/zinc/04/34/48/574043448.db2.gz MHMJEBSKBIIDRS-SECBINFHSA-N 1 0 169.272 0.830 10 30 ACEERO C[C@H](CC[NH+](C)C)NCC#N 49557696 574043655 /nfs/dbraw/zinc/04/36/55/574043655.db2.gz WVVFEMUBDKJJPZ-MRVPVSSYSA-N 1 0 155.245 0.440 10 30 ACEERO CN(CCC#N)c1cc(NN)[nH+]cn1 87884106 574047857 /nfs/dbraw/zinc/04/78/57/574047857.db2.gz ISUUUNLWNJVSOA-UHFFFAOYSA-N 1 0 192.226 0.112 10 30 ACEERO C=C[C@@H](C)NC(=O)C(=C)C[NH+](C)C 1150694723 760670486 /nfs/dbraw/zinc/67/04/86/760670486.db2.gz ASZSEXYBNDEZNJ-SECBINFHSA-N 1 0 182.267 0.795 10 30 ACEERO C=C[C@H](C)NC(=O)C(=C)C[NH+](C)C 1150694724 760673370 /nfs/dbraw/zinc/67/33/70/760673370.db2.gz ASZSEXYBNDEZNJ-VIFPVBQESA-N 1 0 182.267 0.795 10 30 ACEERO CC#CCNC(=O)[C@H](C)CC[NH+](C)C 1152939645 760676168 /nfs/dbraw/zinc/67/61/68/760676168.db2.gz UAAZSVOTPCJVCH-SNVBAGLBSA-N 1 0 196.294 0.714 10 30 ACEERO CC#CCNC(=O)[C@@H](C)CC[NH+](C)C 1152939644 760680563 /nfs/dbraw/zinc/68/05/63/760680563.db2.gz UAAZSVOTPCJVCH-JTQLQIEISA-N 1 0 196.294 0.714 10 30 ACEERO C[NH2+]CCNc1ncc(C)nc1C#N 1156893826 760715469 /nfs/dbraw/zinc/71/54/69/760715469.db2.gz WWVKXSZOLLBWHT-UHFFFAOYSA-N 1 0 191.238 0.288 10 30 ACEERO C=CC[C@@H](C)C(=O)N1CC(C)([NH3+])C1 1157632532 760761378 /nfs/dbraw/zinc/76/13/78/760761378.db2.gz CYOGRPSFHJCEHB-MRVPVSSYSA-N 1 0 182.267 0.758 10 30 ACEERO C=CC[C@H](C)C(=O)N1CC(C)([NH3+])C1 1157632533 760764684 /nfs/dbraw/zinc/76/46/84/760764684.db2.gz CYOGRPSFHJCEHB-QMMMGPOBSA-N 1 0 182.267 0.758 10 30 ACEERO C[C@@H]1CN(C(=O)C2(C#N)CC2)CC[NH2+]1 1161015006 760812540 /nfs/dbraw/zinc/81/25/40/760812540.db2.gz VQYUKJYLHTTZPM-MRVPVSSYSA-N 1 0 193.250 0.110 10 30 ACEERO Cc1cnc(N(C)CC[NH3+])c(C#N)n1 1163687930 760846670 /nfs/dbraw/zinc/84/66/70/760846670.db2.gz CPFJOSGSWYJADV-UHFFFAOYSA-N 1 0 191.238 0.052 10 30 ACEERO C#CCC[NH2+][C@H]1CCN(C(C)=O)C1 1169508102 760977178 /nfs/dbraw/zinc/97/71/78/760977178.db2.gz YPIAGAOIWNFUJH-JTQLQIEISA-N 1 0 180.251 0.220 10 30 ACEERO C=C[C@@H]1OCC[C@H]1[NH2+]CC1=NOCC1 1170351121 761050664 /nfs/dbraw/zinc/05/06/64/761050664.db2.gz IGWGEKGCTHCDOG-ZJUUUORDSA-N 1 0 196.250 0.696 10 30 ACEERO COCC#CC[N@@H+]1[C@H](C)CC[C@@H]1CO 1175732157 761410405 /nfs/dbraw/zinc/41/04/05/761410405.db2.gz BEXOBWUGKHTCFD-GHMZBOCLSA-N 1 0 197.278 0.481 10 30 ACEERO C#CCC[NH2+][C@H]1CCN(C(C)=O)[C@H]1C 1177991863 761462299 /nfs/dbraw/zinc/46/22/99/761462299.db2.gz SHWOYOGCRDCVDA-ONGXEEELSA-N 1 0 194.278 0.609 10 30 ACEERO C=C[C@@H](COC)[NH2+]C[C@@H](C)OC 1181102579 761493425 /nfs/dbraw/zinc/49/34/25/761493425.db2.gz PEIALXYJXYXDJF-BDAKNGLRSA-N 1 0 173.256 0.812 10 30 ACEERO C=C[C@@H](COC)[NH2+]C[C@H](C)OC 1181102583 761494315 /nfs/dbraw/zinc/49/43/15/761494315.db2.gz PEIALXYJXYXDJF-IUCAKERBSA-N 1 0 173.256 0.812 10 30 ACEERO C=C[C@H](COC)[NH2+]C[C@H](C)OC 1181102582 761495907 /nfs/dbraw/zinc/49/59/07/761495907.db2.gz PEIALXYJXYXDJF-DTWKUNHWSA-N 1 0 173.256 0.812 10 30 ACEERO C=C[C@H](COC)[NH2+]C[C@@H](C)OC 1181102585 761496703 /nfs/dbraw/zinc/49/67/03/761496703.db2.gz PEIALXYJXYXDJF-RKDXNWHRSA-N 1 0 173.256 0.812 10 30 ACEERO C#C[C@H](C)[NH2+][C@@H]1C[C@@H]2COC[C@@H]21 1181648011 761522841 /nfs/dbraw/zinc/52/28/41/761522841.db2.gz YTQLQISPPZBRBC-QCLAVDOMSA-N 1 0 165.236 0.633 10 30 ACEERO C#C[C@@H](C)[NH2+][C@H]1C[C@@H]2COC[C@@H]21 1181648008 761523183 /nfs/dbraw/zinc/52/31/83/761523183.db2.gz YTQLQISPPZBRBC-IMSYWVGJSA-N 1 0 165.236 0.633 10 30 ACEERO C#C[C@@H](C)[NH2+][C@@H]1C[C@@H]2COC[C@@H]21 1181648003 761524417 /nfs/dbraw/zinc/52/44/17/761524417.db2.gz YTQLQISPPZBRBC-DOLQZWNJSA-N 1 0 165.236 0.633 10 30 ACEERO 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/nfs/dbraw/zinc/55/15/13/761551513.db2.gz DGCDBAUGHQHXEP-CYBMUJFWSA-N 1 0 199.253 0.752 10 30 ACEERO C[C@@H](C[NH+](C)C)NC(=O)[C@@H]1C[C@@H]1C#N 1186982837 761572330 /nfs/dbraw/zinc/57/23/30/761572330.db2.gz XSTVQICQHBEFCB-DJLDLDEBSA-N 1 0 195.266 0.212 10 30 ACEERO C#CC[N@@H+](CC)CC#CC 1191246846 761598729 /nfs/dbraw/zinc/59/87/29/761598729.db2.gz YCFPJNZGSPQTJG-UHFFFAOYSA-N 1 0 135.210 0.965 10 30 ACEERO C=CCC[N@@H+](C)C[C@@H](O)C(C)(C)O 1193474634 761621644 /nfs/dbraw/zinc/62/16/44/761621644.db2.gz ZXSTXMOTWOERLD-SECBINFHSA-N 1 0 187.283 0.626 10 30 ACEERO C=CCC[N@@H+](C)C[C@H](O)C(C)(C)O 1193474635 761625090 /nfs/dbraw/zinc/62/50/90/761625090.db2.gz ZXSTXMOTWOERLD-VIFPVBQESA-N 1 0 187.283 0.626 10 30 ACEERO C#CC[N@@H+](C)CC#CC 1194058171 761658081 /nfs/dbraw/zinc/65/80/81/761658081.db2.gz JXQKMTUFCLREIC-UHFFFAOYSA-N 1 0 121.183 0.575 10 30 ACEERO C=CCOC(=O)N1C[C@@H]2C[C@H]1C[N@H+]2C 1194311534 761666973 /nfs/dbraw/zinc/66/69/73/761666973.db2.gz QIRJOKGIMVBCQC-IUCAKERBSA-N 1 0 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0.302 10 30 ACEERO C=C[C@H](O)C[NH2+]C1CC2(COC2)C1 1253599982 767257690 /nfs/dbraw/zinc/25/76/90/767257690.db2.gz BLIAMDZNKVPDEM-VIFPVBQESA-N 1 0 183.251 0.302 10 30 ACEERO C=C[C@@H](O)C[NH2+]CCn1cccn1 1253598773 767257999 /nfs/dbraw/zinc/25/79/99/767257999.db2.gz XWPZHQVQCMRNGB-SECBINFHSA-N 1 0 181.239 0.020 10 30 ACEERO C=C[C@H](O)C[NH2+][C@@H](COC)C(C)C 1253600198 767258019 /nfs/dbraw/zinc/25/80/19/767258019.db2.gz YOZMRIIEAFJGLY-UWVGGRQHSA-N 1 0 187.283 0.794 10 30 ACEERO C=C[C@@H](O)C[NH2+]Cc1ccno1 1253599760 767258113 /nfs/dbraw/zinc/25/81/13/767258113.db2.gz SXNUQNZNEPBZGT-SSDOTTSWSA-N 1 0 168.196 0.311 10 30 ACEERO C=C[C@H](O)C[NH2+]C[C@@H]1CCCOC1 1253598292 767258259 /nfs/dbraw/zinc/25/82/59/767258259.db2.gz RIQVEAHKHLAJSN-UWVGGRQHSA-N 1 0 185.267 0.550 10 30 ACEERO C=C[C@H](O)C[NH2+][C@@H](C)CN(C)C 1253598201 767258278 /nfs/dbraw/zinc/25/82/78/767258278.db2.gz PZUWDOVBXUEVKN-IUCAKERBSA-N 1 0 172.272 0.073 10 30 ACEERO C=C[C@@H](O)C[NH2+]CC1(C)COC1 1253599456 767258650 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JRZYNRGNBVUPLQ-IONNQARKSA-N 1 0 155.241 0.921 10 30 ACEERO C=C[C@H](O)C[NH2+]CC1(CC)COC1 1253600997 767259038 /nfs/dbraw/zinc/25/90/38/767259038.db2.gz JADUKIGJOCAIQY-VIFPVBQESA-N 1 0 185.267 0.550 10 30 ACEERO C=C[C@H](O)C[NH2+]Cc1cnoc1 1253601035 767259092 /nfs/dbraw/zinc/25/90/92/767259092.db2.gz JWUGZWPBSPRVLL-QMMMGPOBSA-N 1 0 168.196 0.311 10 30 ACEERO C=C[C@H](O)C[NH2+]CCCOCCC 1253602114 767259111 /nfs/dbraw/zinc/25/91/11/767259111.db2.gz CDWLJHVGVRIDIU-JTQLQIEISA-N 1 0 187.283 0.940 10 30 ACEERO C=C[C@@H](O)C[NH2+]C[C@H]1C[C@H](F)C1 1253601822 767259122 /nfs/dbraw/zinc/25/91/22/767259122.db2.gz XEYQZUMPAVYFKO-IWSPIJDZSA-N 1 0 173.231 0.871 10 30 ACEERO C=C[C@H](O)C[NH2+]C[C@H]1CCOC1 1253602056 767259176 /nfs/dbraw/zinc/25/91/76/767259176.db2.gz ZULSURTYEUGGLK-BDAKNGLRSA-N 1 0 171.240 0.159 10 30 ACEERO C=C[C@@H](O)C[NH2+]CCOCCC 1253600786 767259207 /nfs/dbraw/zinc/25/92/07/767259207.db2.gz FWCZNHSUURXFOA-SECBINFHSA-N 1 0 173.256 0.550 10 30 ACEERO 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/nfs/dbraw/zinc/26/83/78/767268378.db2.gz FNUOFEREAUVQIU-ZJUUUORDSA-N 1 0 185.267 0.692 10 30 ACEERO C=C[C@H](O)C[NH2+][C@H]1CCO[C@@H](C)C1 1253610226 767268571 /nfs/dbraw/zinc/26/85/71/767268571.db2.gz RFZDSMYGUQGTGW-GUBZILKMSA-N 1 0 185.267 0.690 10 30 ACEERO C=C[C@H](O)C[NH2+][C@@]1(C)CCOC1 1253608413 767268621 /nfs/dbraw/zinc/26/86/21/767268621.db2.gz BSLVNQBLKZAOOJ-IUCAKERBSA-N 1 0 171.240 0.302 10 30 ACEERO C=C[C@H](O)C[NH2+][C@H](C)CC(=O)OC 1253608679 767268771 /nfs/dbraw/zinc/26/87/71/767268771.db2.gz NCXSRTRQGKXSLR-SFYZADRCSA-N 1 0 187.239 0.075 10 30 ACEERO C=C[C@H](O)C[NH2+][C@@H]1COC(C)(C)C1 1253607863 767268784 /nfs/dbraw/zinc/26/87/84/767268784.db2.gz FUPFBMXIYKWSOZ-IUCAKERBSA-N 1 0 185.267 0.690 10 30 ACEERO C=C[C@@H](O)C[NH2+][C@H](C)CC(=O)OC 1253608673 767268804 /nfs/dbraw/zinc/26/88/04/767268804.db2.gz NCXSRTRQGKXSLR-HTQZYQBOSA-N 1 0 187.239 0.075 10 30 ACEERO C=C[C@@H](O)C[NH2+][C@H]1COC(C)(C)C1 1253607864 767268916 /nfs/dbraw/zinc/26/89/16/767268916.db2.gz FUPFBMXIYKWSOZ-RKDXNWHRSA-N 1 0 185.267 0.690 10 30 ACEERO C=C[C@H](O)C[NH2+]C[C@@]1(C)CCOC1 1253610277 767268994 /nfs/dbraw/zinc/26/89/94/767268994.db2.gz SBKOYXQUBRMDRN-VHSXEESVSA-N 1 0 185.267 0.550 10 30 ACEERO C=C[C@@H](O)C[NH2+][C@]1(C)CCOC1 1253608414 767269016 /nfs/dbraw/zinc/26/90/16/767269016.db2.gz BSLVNQBLKZAOOJ-RKDXNWHRSA-N 1 0 171.240 0.302 10 30 ACEERO C=C[C@@H](O)C[NH2+][C@]1(C)CCCOC1 1253610520 767269150 /nfs/dbraw/zinc/26/91/50/767269150.db2.gz FNUOFEREAUVQIU-NXEZZACHSA-N 1 0 185.267 0.692 10 30 ACEERO C=C[C@@H](O)C[NH2+]CCc1cnoc1 1253608995 767269157 /nfs/dbraw/zinc/26/91/57/767269157.db2.gz IXGQZYGVZQLEKJ-SECBINFHSA-N 1 0 182.223 0.354 10 30 ACEERO C=C[C@H](O)C[NH2+][C@@H](C)[C@@H]1CCCO1 1253615161 767271783 /nfs/dbraw/zinc/27/17/83/767271783.db2.gz CTKPBNHZHJHXIA-GUBZILKMSA-N 1 0 185.267 0.690 10 30 ACEERO CC(C)[C@@H](O)C[NH+]1CC(CC#N)C1 1253753337 767273680 /nfs/dbraw/zinc/27/36/80/767273680.db2.gz RUGPDQZQQQRQHF-JTQLQIEISA-N 1 0 182.267 0.849 10 30 ACEERO CC(C)[C@H](O)C[NH+]1CC(CC#N)C1 1253753338 767274820 /nfs/dbraw/zinc/27/48/20/767274820.db2.gz RUGPDQZQQQRQHF-SNVBAGLBSA-N 1 0 182.267 0.849 10 30 ACEERO C[NH2+]CCCC=O 1532086 560181601 /nfs/dbraw/zinc/18/16/01/560181601.db2.gz PJZBKCVVFPTFAW-UHFFFAOYSA-N 1 0 101.149 0.185 10 30 in-vitro ACEERO C[C@@H](O)[C@H](CCC=O)[NH+](C)C 3650144 560189282 /nfs/dbraw/zinc/18/92/82/560189282.db2.gz SZGAAHDUAFVZSS-SFYZADRCSA-N 1 0 159.229 0.277 10 30 in-vitro ACEERO [NH2+]=C1C=CC(=O)C=C1 5133126 560200833 /nfs/dbraw/zinc/20/08/33/560200833.db2.gz WELKBINNNXKQQS-UHFFFAOYSA-N 1 0 107.112 0.701 10 30 in-vitro ACEERO CC(C)C[C@H]([NH3+])C=O 5759774 560202976 /nfs/dbraw/zinc/20/29/76/560202976.db2.gz ZOFRRNUENOHELM-LURJTMIESA-N 1 0 115.176 0.559 10 30 in-vitro ACEERO [NH3+]CCCCCC=O 6620296 560206238 /nfs/dbraw/zinc/20/62/38/560206238.db2.gz CCYXEHOXJOKCCJ-UHFFFAOYSA-N 1 0 115.176 0.704 10 30 in-vitro ACEERO N#CCCN(CC[NH3+])CCC#N 34086120 1169068031 /nfs/dbraw/zinc/06/80/31/1169068031.db2.gz IGYNMOFFAIJVRF-UHFFFAOYSA-N 1 0 166.228 0.074 10 30 ACEERO C=CCOC[C@@H](O)C[NH2+]C(C)(C)C 33884361 1169068264 /nfs/dbraw/zinc/06/82/64/1169068264.db2.gz MOTPIDRZRRVUBP-VIFPVBQESA-N 1 0 187.283 0.938 10 30 ACEERO C=CCOC[C@H](O)C[NH2+]C(C)(C)C 33884362 1169069278 /nfs/dbraw/zinc/06/92/78/1169069278.db2.gz MOTPIDRZRRVUBP-SECBINFHSA-N 1 0 187.283 0.938 10 30 ACEERO CC[C@H](CC#N)[NH2+]CCNC(C)=O 36746340 1169074630 /nfs/dbraw/zinc/07/46/30/1169074630.db2.gz BRKNCTROWLLXNG-SECBINFHSA-N 1 0 183.255 0.404 10 30 ACEERO CC[C@@H](CC#N)[NH2+]CCNC(C)=O 36746339 1169076720 /nfs/dbraw/zinc/07/67/20/1169076720.db2.gz BRKNCTROWLLXNG-VIFPVBQESA-N 1 0 183.255 0.404 10 30 ACEERO C=CCOC(=O)[C@@H](N)CCCC[NH3+] 39011621 1169084440 /nfs/dbraw/zinc/08/44/40/1169084440.db2.gz JWSYOTFJZJPMEU-QMMMGPOBSA-N 1 0 186.255 0.172 10 30 ACEERO C[C@H](C#N)N(C)CC[NH+](C)C 45144038 1169090311 /nfs/dbraw/zinc/09/03/11/1169090311.db2.gz GNEHXQJYVRHUAY-MRVPVSSYSA-N 1 0 155.245 0.392 10 30 ACEERO CC[C@H](CC#N)NC(=O)CC[NH2+]C 54179829 1169095305 /nfs/dbraw/zinc/09/53/05/1169095305.db2.gz UASDSWVNSISQPG-MRVPVSSYSA-N 1 0 183.255 0.404 10 30 ACEERO C[NH2+]CCNc1cc(C#N)ccn1 54244760 1169095609 /nfs/dbraw/zinc/09/56/09/1169095609.db2.gz NROQKUBFJCUONO-UHFFFAOYSA-N 1 0 176.223 0.585 10 30 ACEERO CC[C@H](CC#N)NC(=O)[C@@H](C)C[NH3+] 54345734 1169095679 /nfs/dbraw/zinc/09/56/79/1169095679.db2.gz LTUVOKCFIPIOTP-JGVFFNPUSA-N 1 0 183.255 0.390 10 30 ACEERO CC[C@H](CC#N)NC(=O)[C@@H](C)[NH3+] 54179833 1169095918 /nfs/dbraw/zinc/09/59/18/1169095918.db2.gz VEBIRLIGTAJDCP-RNFRBKRXSA-N 1 0 169.228 0.142 10 30 ACEERO C[C@@H](C(=O)NCCCS)[NH+](C)C 60116275 1169098311 /nfs/dbraw/zinc/09/83/11/1169098311.db2.gz JUAGISBPMKAOCU-ZETCQYMHSA-N 1 0 190.312 0.373 10 30 ACEERO C[NH2+]CCC(=O)NCCCS 60116299 1169098769 /nfs/dbraw/zinc/09/87/69/1169098769.db2.gz RZRJXJIATDKSRG-UHFFFAOYSA-N 1 0 176.285 0.032 10 30 ACEERO C=CCC[N@H+](C)CCO 70595468 1169101514 /nfs/dbraw/zinc/10/15/14/1169101514.db2.gz KGFUYBSSMKTDRQ-UHFFFAOYSA-N 1 0 129.203 0.487 10 30 ACEERO C=CCC[NH2+][C@@H]1CCN(C)C1 70591876 1169101472 /nfs/dbraw/zinc/10/14/72/1169101472.db2.gz JDZORRVFKDEXGU-SECBINFHSA-N 1 0 154.257 0.856 10 30 ACEERO C[NH2+]CCN(C)c1cnc(C#N)cn1 70621975 1169101608 /nfs/dbraw/zinc/10/16/08/1169101608.db2.gz DGXQHTKRUJYGQX-UHFFFAOYSA-N 1 0 191.238 0.004 10 30 ACEERO C=CCC[NH2+]C[C@H](C)O 70591598 1169101666 /nfs/dbraw/zinc/10/16/66/1169101666.db2.gz TXJVNPOPEXJYJF-ZETCQYMHSA-N 1 0 129.203 0.533 10 30 ACEERO C=CCC[NH2+][C@H]1CCN(C)C1 70591875 1169101721 /nfs/dbraw/zinc/10/17/21/1169101721.db2.gz JDZORRVFKDEXGU-VIFPVBQESA-N 1 0 154.257 0.856 10 30 ACEERO C=CCCC[NH+]1CC(O)C1 70595519 1169101731 /nfs/dbraw/zinc/10/17/31/1169101731.db2.gz OPCJBNCULQUTHL-UHFFFAOYSA-N 1 0 141.214 0.629 10 30 ACEERO C=CCNC(=O)[C@@H]1CCCC[C@@H]1[NH3+] 82920303 1169112460 /nfs/dbraw/zinc/11/24/60/1169112460.db2.gz QYDPVNNZJCJTSQ-BDAKNGLRSA-N 1 0 182.267 0.806 10 30 ACEERO C=CCNC(=O)[C@@H]1CCCC[C@H]1[NH3+] 82920305 1169113468 /nfs/dbraw/zinc/11/34/68/1169113468.db2.gz QYDPVNNZJCJTSQ-RKDXNWHRSA-N 1 0 182.267 0.806 10 30 ACEERO C=CCNC(=O)[C@H]1CCCC[C@@H]1[NH3+] 82920304 1169113737 /nfs/dbraw/zinc/11/37/37/1169113737.db2.gz QYDPVNNZJCJTSQ-IUCAKERBSA-N 1 0 182.267 0.806 10 30 ACEERO C=CC[NH2+]CC(C)(C)S(C)(=O)=O 86503081 1169121765 /nfs/dbraw/zinc/12/17/65/1169121765.db2.gz MRJOPHYLLFSISY-UHFFFAOYSA-N 1 0 191.296 0.585 10 30 ACEERO CC[N@@H+]1CC[C@@H](C#N)C1 84425908 1169117529 /nfs/dbraw/zinc/11/75/29/1169117529.db2.gz PNOYEASLFSMUCW-ZETCQYMHSA-N 1 0 124.187 0.852 10 30 ACEERO CC[N@@H+]1CC[C@H](C#N)C1 84425907 1169117654 /nfs/dbraw/zinc/11/76/54/1169117654.db2.gz PNOYEASLFSMUCW-SSDOTTSWSA-N 1 0 124.187 0.852 10 30 ACEERO C=C[C@](C)(O)C[NH2+]C(C)C 85077798 1169118906 /nfs/dbraw/zinc/11/89/06/1169118906.db2.gz POKULNDMZQXYDL-QMMMGPOBSA-N 1 0 143.230 0.921 10 30 ACEERO C=C[C@@](C)(O)C[NH2+]C1CC1 85078452 1169119068 /nfs/dbraw/zinc/11/90/68/1169119068.db2.gz IHPPMKPHHYCJGS-MRVPVSSYSA-N 1 0 141.214 0.675 10 30 ACEERO C=C[C@@H](O)C[NH2+]C1CC1 84993993 1169119075 /nfs/dbraw/zinc/11/90/75/1169119075.db2.gz ORKHFPUXCWCABI-SSDOTTSWSA-N 1 0 127.187 0.285 10 30 ACEERO C=CC[NH2+]Cc1cncn1C 85167636 1169119093 /nfs/dbraw/zinc/11/90/93/1169119093.db2.gz MGHUGYSZYVFUHM-UHFFFAOYSA-N 1 0 151.213 0.696 10 30 ACEERO C=C[C@@H](O)C[NH2+]CC(C)C 84994784 1169119175 /nfs/dbraw/zinc/11/91/75/1169119175.db2.gz YREPKPJCLMVEFA-MRVPVSSYSA-N 1 0 143.230 0.779 10 30 ACEERO C[NH+](C)CCN1CC[C@H](C#N)C1 84428741 1169119233 /nfs/dbraw/zinc/11/92/33/1169119233.db2.gz ZWDPGFFUUZQRAB-SECBINFHSA-N 1 0 167.256 0.393 10 30 ACEERO C=C[C@H](O)C[NH2+]C(C)(C)C 84994405 1169119240 /nfs/dbraw/zinc/11/92/40/1169119240.db2.gz OFWCSOYPQHBYOU-ZETCQYMHSA-N 1 0 143.230 0.921 10 30 ACEERO C=CCC[C@@H](O)C[NH+](C)C 85794139 1169119434 /nfs/dbraw/zinc/11/94/34/1169119434.db2.gz KIKWYGACFFURIN-MRVPVSSYSA-N 1 0 143.230 0.875 10 30 ACEERO C=C[C@H](O)C[NH2+]CC(C)C 84994785 1169119486 /nfs/dbraw/zinc/11/94/86/1169119486.db2.gz YREPKPJCLMVEFA-QMMMGPOBSA-N 1 0 143.230 0.779 10 30 ACEERO C=CCC[C@H](O)C[NH+](C)C 85794140 1169120238 /nfs/dbraw/zinc/12/02/38/1169120238.db2.gz KIKWYGACFFURIN-QMMMGPOBSA-N 1 0 143.230 0.875 10 30 ACEERO C=C[C@H](O)C[NH2+]C1CC1 84993991 1169120543 /nfs/dbraw/zinc/12/05/43/1169120543.db2.gz ORKHFPUXCWCABI-ZETCQYMHSA-N 1 0 127.187 0.285 10 30 ACEERO COCCC[N@@H+]1CC[C@@H](C#N)C1 84429296 1169120569 /nfs/dbraw/zinc/12/05/69/1169120569.db2.gz JFJRIZZCFHTELN-VIFPVBQESA-N 1 0 168.240 0.868 10 30 ACEERO COCCC[N@@H+]1CC[C@H](C#N)C1 84429291 1169120713 /nfs/dbraw/zinc/12/07/13/1169120713.db2.gz JFJRIZZCFHTELN-SECBINFHSA-N 1 0 168.240 0.868 10 30 ACEERO C[NH+](C)CCN1CC[C@@H](C#N)C1 84428744 1169120787 /nfs/dbraw/zinc/12/07/87/1169120787.db2.gz ZWDPGFFUUZQRAB-VIFPVBQESA-N 1 0 167.256 0.393 10 30 ACEERO C=C[C@@](C)(O)C[NH2+]C(C)C 85077796 1169120913 /nfs/dbraw/zinc/12/09/13/1169120913.db2.gz POKULNDMZQXYDL-MRVPVSSYSA-N 1 0 143.230 0.921 10 30 ACEERO C=C[C@](C)(O)C[NH2+]C1CC1 85078449 1169121108 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ACEERO C=C(C)CC[NH2+]Cc1cnnn1C 386834588 1169614245 /nfs/dbraw/zinc/61/42/45/1169614245.db2.gz IKJNORCRFDXDEF-UHFFFAOYSA-N 1 0 180.255 0.871 10 30 ACEERO C=C(C)CC[NH2+]Cc1cn(C)nn1 386860638 1169614787 /nfs/dbraw/zinc/61/47/87/1169614787.db2.gz JLDYAZVSPYQAET-UHFFFAOYSA-N 1 0 180.255 0.871 10 30 ACEERO C[C@H]1CN(CCCCC#N)CC(=O)N1 387300883 1169616133 /nfs/dbraw/zinc/61/61/33/1169616133.db2.gz OWTXEIINDWJOIT-VIFPVBQESA-N 1 0 195.266 0.501 10 30 ACEERO C[C@@H]1CN(CCCCC#N)CC(=O)N1 387300879 1169617442 /nfs/dbraw/zinc/61/74/42/1169617442.db2.gz OWTXEIINDWJOIT-SECBINFHSA-N 1 0 195.266 0.501 10 30 ACEERO C#CCCC[N@@H+](C)C[C@H](C)[NH3+] 388134023 1169619389 /nfs/dbraw/zinc/61/93/89/1169619389.db2.gz VYDAUKUXLAQITG-VIFPVBQESA-N 1 0 154.257 0.679 10 30 ACEERO C#CCCC[NH+]1CC(NC(C)=O)C1 387713597 1169620014 /nfs/dbraw/zinc/62/00/14/1169620014.db2.gz OZFATDMGTTYAGA-UHFFFAOYSA-N 1 0 180.251 0.220 10 30 ACEERO N#C[C@@H]1CC[C@@H]([NH2+]CCC(N)=O)C1 388263251 1169622121 /nfs/dbraw/zinc/62/21/21/1169622121.db2.gz DPWKMJWDFXFCNI-HTQZYQBOSA-N 1 0 181.239 0.144 10 30 ACEERO C=CCCC[N@H+]1CC[C@@H](C(N)=O)C1 388241338 1169622267 /nfs/dbraw/zinc/62/22/67/1169622267.db2.gz QUDDCWNQSNOWFB-SECBINFHSA-N 1 0 182.267 0.760 10 30 ACEERO N#C[C@H]1CC[C@H]([NH2+]CCC(N)=O)C1 388263256 1169623024 /nfs/dbraw/zinc/62/30/24/1169623024.db2.gz DPWKMJWDFXFCNI-YUMQZZPRSA-N 1 0 181.239 0.144 10 30 ACEERO N#C[C@@H]1CC[C@H]([NH2+]CCC(N)=O)C1 388263254 1169623135 /nfs/dbraw/zinc/62/31/35/1169623135.db2.gz DPWKMJWDFXFCNI-SFYZADRCSA-N 1 0 181.239 0.144 10 30 ACEERO COC[C@@H](C)C=[NH+]n1cnnc1 388466923 1169627321 /nfs/dbraw/zinc/62/73/21/1169627321.db2.gz JVTSUCCHSUSWQN-ZETCQYMHSA-N 1 0 168.200 0.395 10 30 ACEERO COC[C@H](C)C=[NH+]n1cnnc1 388466922 1169627446 /nfs/dbraw/zinc/62/74/46/1169627446.db2.gz JVTSUCCHSUSWQN-SSDOTTSWSA-N 1 0 168.200 0.395 10 30 ACEERO C#CCOCC[N@@H+](C)[C@H](C)[C@@H](C)O 388600131 1169628817 /nfs/dbraw/zinc/62/88/17/1169628817.db2.gz QQBVBHUUHYIMJP-NXEZZACHSA-N 1 0 185.267 0.337 10 30 ACEERO C=CCC[N@@H+](C)CCn1cnnc1 388595668 1169628824 /nfs/dbraw/zinc/62/88/24/1169628824.db2.gz NZFANASCOBOXFK-UHFFFAOYSA-N 1 0 180.255 0.786 10 30 ACEERO C=CCC[N@@H+](C)CCN(C)C(C)=O 388594144 1169628927 /nfs/dbraw/zinc/62/89/27/1169628927.db2.gz NIJSDBXFLNQKDP-UHFFFAOYSA-N 1 0 184.283 0.973 10 30 ACEERO C#CCOCC[N@@H+](C)[C@@H](C)[C@H](C)O 388600133 1169629071 /nfs/dbraw/zinc/62/90/71/1169629071.db2.gz QQBVBHUUHYIMJP-UWVGGRQHSA-N 1 0 185.267 0.337 10 30 ACEERO C=C[C@@H](COC)[NH2+][C@@H]1CCCOC1 388590938 1169629300 /nfs/dbraw/zinc/62/93/00/1169629300.db2.gz LIPAFISYZBUGSF-VHSXEESVSA-N 1 0 185.267 0.956 10 30 ACEERO C=C[C@H](COC)[NH2+][C@H]1CCCOC1 388590939 1169629388 /nfs/dbraw/zinc/62/93/88/1169629388.db2.gz LIPAFISYZBUGSF-ZJUUUORDSA-N 1 0 185.267 0.956 10 30 ACEERO C=CC[C@H](CO)[NH2+]Cc1cc(C)n[nH]1 388740484 1169633985 /nfs/dbraw/zinc/63/39/85/1169633985.db2.gz JOCZMBZDOSONPD-SECBINFHSA-N 1 0 195.266 0.745 10 30 ACEERO C#CCOCC[N@@H+](C)[C@@H](C)[C@@H](C)O 388600134 1169630272 /nfs/dbraw/zinc/63/02/72/1169630272.db2.gz QQBVBHUUHYIMJP-VHSXEESVSA-N 1 0 185.267 0.337 10 30 ACEERO C=C[C@H](COC)[NH2+][C@@H]1CCCOC1 388590936 1169630365 /nfs/dbraw/zinc/63/03/65/1169630365.db2.gz LIPAFISYZBUGSF-NXEZZACHSA-N 1 0 185.267 0.956 10 30 ACEERO C=C[C@@H](COC)[NH2+][C@H]1CCCOC1 388590937 1169630538 /nfs/dbraw/zinc/63/05/38/1169630538.db2.gz LIPAFISYZBUGSF-UWVGGRQHSA-N 1 0 185.267 0.956 10 30 ACEERO C#CCOCC[N@@H+](C)[C@H](C)[C@H](C)O 388600137 1169630712 /nfs/dbraw/zinc/63/07/12/1169630712.db2.gz QQBVBHUUHYIMJP-ZJUUUORDSA-N 1 0 185.267 0.337 10 30 ACEERO C=CC[C@@H](CO)[NH2+]Cc1cc(C)n[nH]1 388740502 1169633566 /nfs/dbraw/zinc/63/35/66/1169633566.db2.gz JOCZMBZDOSONPD-VIFPVBQESA-N 1 0 195.266 0.745 10 30 ACEERO C#CC[N@@H+](C)CCNC(=O)CCC 392758171 1169642040 /nfs/dbraw/zinc/64/20/40/1169642040.db2.gz ANTPTTSRBPMIFO-UHFFFAOYSA-N 1 0 182.267 0.468 10 30 ACEERO CC[NH+](CC)C[C@@H](O)CN(C)CC#N 389213351 1169636583 /nfs/dbraw/zinc/63/65/83/1169636583.db2.gz JLTFGVSKGYNURN-JTQLQIEISA-N 1 0 199.298 0.144 10 30 ACEERO CC[NH+](CC)C[C@H](O)CN(C)CC#N 389213353 1169637047 /nfs/dbraw/zinc/63/70/47/1169637047.db2.gz JLTFGVSKGYNURN-SNVBAGLBSA-N 1 0 199.298 0.144 10 30 ACEERO C#CCC[C@H](O)C[NH2+][C@H](C)[C@@H](C)OC 389335176 1169638123 /nfs/dbraw/zinc/63/81/23/1169638123.db2.gz WHHICEPMUFCMNS-MXWKQRLJSA-N 1 0 199.294 0.774 10 30 ACEERO CC(=O)NCC[NH2+][C@H]1CC[C@@H](C#N)C1 389338603 1169638388 /nfs/dbraw/zinc/63/83/88/1169638388.db2.gz XIEVXGOSALKUPA-ZJUUUORDSA-N 1 0 195.266 0.404 10 30 ACEERO CC[C@H](C#N)N[C@@H]1CC[N@H+](CC)C1 389424250 1169638432 /nfs/dbraw/zinc/63/84/32/1169638432.db2.gz WIFWKNQDTBGCLS-NXEZZACHSA-N 1 0 181.283 0.972 10 30 ACEERO C=C[C@H](COC)[NH2+][C@@H]1CN(C)C[C@@H]1C 389294863 1169638598 /nfs/dbraw/zinc/63/85/98/1169638598.db2.gz JOGHJBNTVYCDFL-HBNTYKKESA-N 1 0 198.310 0.727 10 30 ACEERO C#CCC[C@H](O)C[NH2+][C@@H](C)[C@H](C)OC 389335172 1169638977 /nfs/dbraw/zinc/63/89/77/1169638977.db2.gz WHHICEPMUFCMNS-DCAQKATOSA-N 1 0 199.294 0.774 10 30 ACEERO C=C[C@H](COC)[NH2+][C@H]1CN(C)C[C@H]1C 389294864 1169638984 /nfs/dbraw/zinc/63/89/84/1169638984.db2.gz JOGHJBNTVYCDFL-MXWKQRLJSA-N 1 0 198.310 0.727 10 30 ACEERO CC(=O)NCC[NH2+][C@H]1CC[C@H](C#N)C1 389338599 1169639078 /nfs/dbraw/zinc/63/90/78/1169639078.db2.gz XIEVXGOSALKUPA-UWVGGRQHSA-N 1 0 195.266 0.404 10 30 ACEERO CC[C@H](C#N)N[C@H]1CC[N@H+](CC)C1 389424253 1169639162 /nfs/dbraw/zinc/63/91/62/1169639162.db2.gz WIFWKNQDTBGCLS-ZJUUUORDSA-N 1 0 181.283 0.972 10 30 ACEERO CC[N@@H+]1CC[C@@H](N[C@@H](C)CC#N)C1 389427484 1169639185 /nfs/dbraw/zinc/63/91/85/1169639185.db2.gz XELJCVFBZAFAGE-VHSXEESVSA-N 1 0 181.283 0.972 10 30 ACEERO CC(=O)NCC[NH2+][C@@H]1CC[C@@H](C#N)C1 389338597 1169639205 /nfs/dbraw/zinc/63/92/05/1169639205.db2.gz XIEVXGOSALKUPA-NXEZZACHSA-N 1 0 195.266 0.404 10 30 ACEERO C#CCC[C@H](O)C[NH2+][C@@H](C)[C@@H](C)OC 389335166 1169639417 /nfs/dbraw/zinc/63/94/17/1169639417.db2.gz WHHICEPMUFCMNS-AXFHLTTASA-N 1 0 199.294 0.774 10 30 ACEERO C=C[C@H](COC)[NH2+][C@H]1CN(C)C[C@@H]1C 389294861 1169639427 /nfs/dbraw/zinc/63/94/27/1169639427.db2.gz JOGHJBNTVYCDFL-AXFHLTTASA-N 1 0 198.310 0.727 10 30 ACEERO C#CCC[C@H](O)C[NH2+][C@H](C)[C@H](C)OC 389335190 1169639493 /nfs/dbraw/zinc/63/94/93/1169639493.db2.gz WHHICEPMUFCMNS-VWYCJHECSA-N 1 0 199.294 0.774 10 30 ACEERO CCN1CC[C@@H]([NH2+]CCCC#N)C1 389306734 1169639516 /nfs/dbraw/zinc/63/95/16/1169639516.db2.gz DLXSOGLNWMOZOS-SNVBAGLBSA-N 1 0 181.283 0.974 10 30 ACEERO CC[N@@H+]1CC[C@H](N[C@@H](C)CC#N)C1 389427483 1169639720 /nfs/dbraw/zinc/63/97/20/1169639720.db2.gz XELJCVFBZAFAGE-UWVGGRQHSA-N 1 0 181.283 0.972 10 30 ACEERO CC[C@@H](C#N)N[C@H]1CC[N@H+](CC)C1 389424251 1169639836 /nfs/dbraw/zinc/63/98/36/1169639836.db2.gz WIFWKNQDTBGCLS-UWVGGRQHSA-N 1 0 181.283 0.972 10 30 ACEERO CC(=O)NCC[NH2+][C@@H]1CC[C@H](C#N)C1 389338601 1169639914 /nfs/dbraw/zinc/63/99/14/1169639914.db2.gz XIEVXGOSALKUPA-VHSXEESVSA-N 1 0 195.266 0.404 10 30 ACEERO CC[C@@H](C#N)N[C@@H]1CC[N@H+](CC)C1 389424252 1169640096 /nfs/dbraw/zinc/64/00/96/1169640096.db2.gz WIFWKNQDTBGCLS-VHSXEESVSA-N 1 0 181.283 0.972 10 30 ACEERO C=C[C@H](COC)[NH2+][C@@H]1CN(C)C[C@H]1C 389294862 1169640316 /nfs/dbraw/zinc/64/03/16/1169640316.db2.gz JOGHJBNTVYCDFL-GMTAPVOTSA-N 1 0 198.310 0.727 10 30 ACEERO CCN1CC[C@H]([NH2+]CCCC#N)C1 389306732 1169640339 /nfs/dbraw/zinc/64/03/39/1169640339.db2.gz DLXSOGLNWMOZOS-JTQLQIEISA-N 1 0 181.283 0.974 10 30 ACEERO C#CCNC(=O)C[NH2+]C1(C(C)C)CC1 393471726 1169643313 /nfs/dbraw/zinc/64/33/13/1169643313.db2.gz NLJFCYSKKXHBHO-UHFFFAOYSA-N 1 0 194.278 0.514 10 30 ACEERO COC1(C=[NH+]n2cnnc2)CCC1 394282681 1169647051 /nfs/dbraw/zinc/64/70/51/1169647051.db2.gz HPGRSVXRGKYQQW-UHFFFAOYSA-N 1 0 180.211 0.681 10 30 ACEERO C[NH+](C)C1CN(C(=O)CCS)C1 394451928 1169650010 /nfs/dbraw/zinc/65/00/10/1169650010.db2.gz TWPOBBRLUDVVQE-UHFFFAOYSA-N 1 0 188.296 0.079 10 30 ACEERO C#CC[NH2+]CC(=O)NC1CC(C)(C)C1 395177831 1169653147 /nfs/dbraw/zinc/65/31/47/1169653147.db2.gz LFZIGUBVXULMJW-UHFFFAOYSA-N 1 0 194.278 0.514 10 30 ACEERO CO[C@@H]1C[N@H+](CCCCC#N)C[C@H]1O 395272436 1169654041 /nfs/dbraw/zinc/65/40/41/1169654041.db2.gz OAJWDRZHMCZZEX-NXEZZACHSA-N 1 0 198.266 0.372 10 30 ACEERO C=CCOCC[NH2+][C@@H](CO)C(C)C 395190506 1169654436 /nfs/dbraw/zinc/65/44/36/1169654436.db2.gz CERAIRXWNRPURR-JTQLQIEISA-N 1 0 187.283 0.796 10 30 ACEERO C=C(C)CC[N@@H+]1CC[C@H](O)[C@H](CO)C1 396858058 1169657891 /nfs/dbraw/zinc/65/78/91/1169657891.db2.gz ULGBHLIMNZISTL-QWRGUYRKSA-N 1 0 199.294 0.628 10 30 ACEERO C=C(C)CC[N@@H+]1CC[C@@H](O)[C@H](CO)C1 396858059 1169657941 /nfs/dbraw/zinc/65/79/41/1169657941.db2.gz ULGBHLIMNZISTL-WDEREUQCSA-N 1 0 199.294 0.628 10 30 ACEERO C#CCCC[N@@H+]1CC[C@H](O)[C@@H](CO)C1 396851999 1169658259 /nfs/dbraw/zinc/65/82/59/1169658259.db2.gz MGHOCDWOTNUDFJ-MNOVXSKESA-N 1 0 197.278 0.075 10 30 ACEERO C=CCCC[N@@H+]1CC[C@H](O)[C@@H](CO)C1 396848838 1169658433 /nfs/dbraw/zinc/65/84/33/1169658433.db2.gz MEFSPJPXYZEPTF-MNOVXSKESA-N 1 0 199.294 0.628 10 30 ACEERO C=C(C)CC[N@@H+]1CC[C@H](O)[C@@H](CO)C1 396858056 1169658977 /nfs/dbraw/zinc/65/89/77/1169658977.db2.gz ULGBHLIMNZISTL-MNOVXSKESA-N 1 0 199.294 0.628 10 30 ACEERO C=C(CC)C[N@@H+]1CC[C@@H](O)[C@H](CO)C1 396842798 1169659227 /nfs/dbraw/zinc/65/92/27/1169659227.db2.gz IMQIKQIBBJSIKE-WDEREUQCSA-N 1 0 199.294 0.628 10 30 ACEERO C=CCCC[N@@H+]1CC[C@H](O)[C@H](CO)C1 396848840 1169659247 /nfs/dbraw/zinc/65/92/47/1169659247.db2.gz MEFSPJPXYZEPTF-QWRGUYRKSA-N 1 0 199.294 0.628 10 30 ACEERO C#CCCC[N@@H+]1CC[C@H](O)[C@H](CO)C1 396852000 1169659926 /nfs/dbraw/zinc/65/99/26/1169659926.db2.gz MGHOCDWOTNUDFJ-QWRGUYRKSA-N 1 0 197.278 0.075 10 30 ACEERO C=CCCC[N@@H+]1CC[C@@H](O)[C@H](CO)C1 396848841 1169659976 /nfs/dbraw/zinc/65/99/76/1169659976.db2.gz MEFSPJPXYZEPTF-WDEREUQCSA-N 1 0 199.294 0.628 10 30 ACEERO C=C(CC)C[N@@H+]1CC[C@H](O)[C@H](CO)C1 396842797 1169660276 /nfs/dbraw/zinc/66/02/76/1169660276.db2.gz IMQIKQIBBJSIKE-QWRGUYRKSA-N 1 0 199.294 0.628 10 30 ACEERO C=CCCC[N@@H+]1CC[C@@H](O)[C@@H](CO)C1 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1264767638 1170148399 /nfs/dbraw/zinc/14/83/99/1170148399.db2.gz TVHOXDXQDPVNBP-UHFFFAOYSA-N 1 0 194.278 0.514 10 30 ACEERO C=CCC[NH2+][C@H](C)CNC(C)=O 1265746072 1170148859 /nfs/dbraw/zinc/14/88/59/1170148859.db2.gz CEEUGTLDSLOUHS-MRVPVSSYSA-N 1 0 170.256 0.677 10 30 ACEERO C#CC[NH2+][C@H]1C[C@@H](NC(=O)CCC)C1 1265525987 1170150137 /nfs/dbraw/zinc/15/01/37/1170150137.db2.gz PCSYHWONBUDIQC-AOOOYVTPSA-N 1 0 194.278 0.657 10 30 ACEERO C=CCC[NH2+][C@@H](C)CNC(C)=O 1265746073 1170150625 /nfs/dbraw/zinc/15/06/25/1170150625.db2.gz CEEUGTLDSLOUHS-QMMMGPOBSA-N 1 0 170.256 0.677 10 30 ACEERO C#CC[N@H+](CC)CCCNC(=O)CC 1266010416 1170150644 /nfs/dbraw/zinc/15/06/44/1170150644.db2.gz IKKOSKRZPPAIES-UHFFFAOYSA-N 1 0 196.294 0.858 10 30 ACEERO C#CC[NH2+]CCN(C)C(=O)C1(C)CC1 1267375323 1170150676 /nfs/dbraw/zinc/15/06/76/1170150676.db2.gz DRTXBLJOBRPPKN-UHFFFAOYSA-N 1 0 194.278 0.468 10 30 ACEERO CC[NH2+]CCN(CC)C(=O)[C@@H](C)C#N 1268439605 1170150727 /nfs/dbraw/zinc/15/07/27/1170150727.db2.gz AMGJRECADTVVHT-VIFPVBQESA-N 1 0 197.282 0.604 10 30 ACEERO CC#CC[N@H+](CCNC(C)=O)C1CC1 1267320934 1170150762 /nfs/dbraw/zinc/15/07/62/1170150762.db2.gz BJSRORYEKRQOOA-UHFFFAOYSA-N 1 0 194.278 0.610 10 30 ACEERO C#CCC[NH2+][C@@H](C)CNC(=O)C1CC1 1266918130 1170150818 /nfs/dbraw/zinc/15/08/18/1170150818.db2.gz RKCDOOIFASELOE-VIFPVBQESA-N 1 0 194.278 0.514 10 30 ACEERO C#CCC[NH2+]CCN(C)C(=O)CCC 1266627187 1170151244 /nfs/dbraw/zinc/15/12/44/1170151244.db2.gz NSUKAHLNULJEEY-UHFFFAOYSA-N 1 0 196.294 0.858 10 30 ACEERO C#CC[NH2+][C@H](C)CNC(=O)CCC 1265748136 1170151332 /nfs/dbraw/zinc/15/13/32/1170151332.db2.gz FBTSSEOTAOUYLG-SECBINFHSA-N 1 0 182.267 0.514 10 30 ACEERO C#CC[NH2+]CCN(C)C(=O)CC(C)C 1266629421 1170151405 /nfs/dbraw/zinc/15/14/05/1170151405.db2.gz DGCXODZLTBTGPW-UHFFFAOYSA-N 1 0 196.294 0.714 10 30 ACEERO C#CC[NH2+]C[C@@H]1CCN(C(C)=O)C1 1265951729 1170151425 /nfs/dbraw/zinc/15/14/25/1170151425.db2.gz PCWSRPLXFFWSDP-JTQLQIEISA-N 1 0 180.251 0.078 10 30 ACEERO C#CC[NH2+]CCN(C)C(=O)C(C)C 1267348286 1170151474 /nfs/dbraw/zinc/15/14/74/1170151474.db2.gz CKPAIAMWYLKZMY-UHFFFAOYSA-N 1 0 182.267 0.324 10 30 ACEERO C#CC[NH2+]CCN(C)C(=O)C=C(C)C 1267343139 1170151500 /nfs/dbraw/zinc/15/15/00/1170151500.db2.gz MKXAKGIQRXTYFQ-UHFFFAOYSA-N 1 0 194.278 0.634 10 30 ACEERO CC#CC[NH2+][C@H]1C[C@@H](NC(=O)CC)C1 1266662941 1170151581 /nfs/dbraw/zinc/15/15/81/1170151581.db2.gz IZAHNSWATVJPLC-AOOOYVTPSA-N 1 0 194.278 0.657 10 30 ACEERO CC[NH2+]CCN(CC)C(=O)[C@H](C)C#N 1268439604 1170151934 /nfs/dbraw/zinc/15/19/34/1170151934.db2.gz AMGJRECADTVVHT-SECBINFHSA-N 1 0 197.282 0.604 10 30 ACEERO C#CC[NH2+]C/C=C\CNC(=O)C(C)C 1268513771 1170154859 /nfs/dbraw/zinc/15/48/59/1170154859.db2.gz WDAZUOPPRXPVHU-WAYWQWQTSA-N 1 0 194.278 0.538 10 30 ACEERO CC#CC[NH2+]CCN(C)C(=O)CCC 1267339962 1170151796 /nfs/dbraw/zinc/15/17/96/1170151796.db2.gz XBCNGSQNVZOGJO-UHFFFAOYSA-N 1 0 196.294 0.858 10 30 ACEERO C#CC[NH2+][C@@H](C)CNC(=O)C=C(C)C 1266920887 1170151887 /nfs/dbraw/zinc/15/18/87/1170151887.db2.gz YNLVSTBZABXRCO-JTQLQIEISA-N 1 0 194.278 0.680 10 30 ACEERO C#CCC[NH2+][C@H](C)CNC(=O)C1CC1 1266918129 1170151997 /nfs/dbraw/zinc/15/19/97/1170151997.db2.gz RKCDOOIFASELOE-SECBINFHSA-N 1 0 194.278 0.514 10 30 ACEERO C#CCC[N@@H+](C)CCNC(=O)CC 1267182644 1170152004 /nfs/dbraw/zinc/15/20/04/1170152004.db2.gz MPHAOJZELZURCI-UHFFFAOYSA-N 1 0 182.267 0.468 10 30 ACEERO C#CCC[NH2+]CCN(C)C(=O)C1CC1 1267338617 1170152023 /nfs/dbraw/zinc/15/20/23/1170152023.db2.gz CATDCSQDASZHLF-UHFFFAOYSA-N 1 0 194.278 0.468 10 30 ACEERO C#CC[NH2+]C[C@H]1CCN(C(C)=O)C1 1265951730 1170152051 /nfs/dbraw/zinc/15/20/51/1170152051.db2.gz PCWSRPLXFFWSDP-SNVBAGLBSA-N 1 0 180.251 0.078 10 30 ACEERO C#CC[NH2+][C@@H](C)CNC(=O)CCC 1265748137 1170152085 /nfs/dbraw/zinc/15/20/85/1170152085.db2.gz FBTSSEOTAOUYLG-VIFPVBQESA-N 1 0 182.267 0.514 10 30 ACEERO C=CC[NH2+]CCN(CC)C(C)=O 1268430458 1170152221 /nfs/dbraw/zinc/15/22/21/1170152221.db2.gz YZNGOARMQGTFOT-UHFFFAOYSA-N 1 0 170.256 0.630 10 30 ACEERO C=CC[NH2+]CC[C@H](C)NC(C)=O 1268337129 1170152290 /nfs/dbraw/zinc/15/22/90/1170152290.db2.gz JLTJMXNAVWDQHK-QMMMGPOBSA-N 1 0 170.256 0.677 10 30 ACEERO C#CC[NH2+][C@H](C)CNC(=O)C=C(C)C 1266920888 1170152350 /nfs/dbraw/zinc/15/23/50/1170152350.db2.gz YNLVSTBZABXRCO-SNVBAGLBSA-N 1 0 194.278 0.680 10 30 ACEERO C#CCC[NH2+]CCN(C)C(=O)CC 1267338233 1170152430 /nfs/dbraw/zinc/15/24/30/1170152430.db2.gz HEXRQOQSDKGZKO-UHFFFAOYSA-N 1 0 182.267 0.468 10 30 ACEERO C=CC[NH2+]CCN(C)C(=O)[C@@H](C)C#N 1267355543 1170152536 /nfs/dbraw/zinc/15/25/36/1170152536.db2.gz VJSVUEUGFIBHKS-VIFPVBQESA-N 1 0 195.266 0.380 10 30 ACEERO C=CC[NH2+]CCN(C)C(=O)[C@H](C)C#N 1267355542 1170152653 /nfs/dbraw/zinc/15/26/53/1170152653.db2.gz VJSVUEUGFIBHKS-SECBINFHSA-N 1 0 195.266 0.380 10 30 ACEERO C#CC[NH2+][C@H](CC)CNC(=O)C(C)C 1267796908 1170152658 /nfs/dbraw/zinc/15/26/58/1170152658.db2.gz YXFAUODYVWOZNO-SNVBAGLBSA-N 1 0 196.294 0.760 10 30 ACEERO C=CC[NH2+]CC[C@@H](C)NC(C)=O 1268337116 1170152684 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CCC[N@@H+]1CCN(C)[C@@H](CC#N)C1 250053405 571702369 /nfs/dbraw/zinc/70/23/69/571702369.db2.gz WMEDPSMXMFVURJ-JTQLQIEISA-N 1 0 181.283 0.926 10 30 ACEERO C#CCC[NH2+][C@H](C)C(OC)OC 70622956 571702476 /nfs/dbraw/zinc/70/24/76/571702476.db2.gz IMHXNJIGXSRKSE-MRVPVSSYSA-N 1 0 171.240 0.607 10 30 ACEERO C=CCC[NH2+]C[C@@H]1CCC(=O)N1 70628410 571703749 /nfs/dbraw/zinc/70/37/49/571703749.db2.gz YMNORSOVNDPLIX-QMMMGPOBSA-N 1 0 168.240 0.431 10 30 ACEERO C=CCN1CC[C@H]([NH3+])[C@H]1[C@@H](CC)OC 712126852 571702641 /nfs/dbraw/zinc/70/26/41/571702641.db2.gz WUAMGTMXFXJIBZ-AXFHLTTASA-N 1 0 198.310 0.999 10 30 ACEERO C=CCN1CC[C@H]([NH3+])[C@@H]1[C@@H](CC)OC 712126855 571702740 /nfs/dbraw/zinc/70/27/40/571702740.db2.gz WUAMGTMXFXJIBZ-HBNTYKKESA-N 1 0 198.310 0.999 10 30 ACEERO CC[C@](C#N)(COC)N1CC[NH2+]CC1 70624629 571702748 /nfs/dbraw/zinc/70/27/48/571702748.db2.gz WSVZWJNVQILNBX-JTQLQIEISA-N 1 0 197.282 0.210 10 30 ACEERO C=CC[NH2+][C@H](C)C(OC)OC 70622598 571702817 /nfs/dbraw/zinc/70/28/17/571702817.db2.gz DSGRIXACARFDTK-SSDOTTSWSA-N 1 0 159.229 0.769 10 30 ACEERO C[C@@H](O)C1CC[NH+](CCC=O)CC1 235241387 571703027 /nfs/dbraw/zinc/70/30/27/571703027.db2.gz DKNZJPIAUXZHPY-SECBINFHSA-N 1 0 185.267 0.668 10 30 ACEERO C=CCN1CC[C@H]([NH3+])[C@H]1C(C)(C)OC 712124992 571703541 /nfs/dbraw/zinc/70/35/41/571703541.db2.gz SJPRXBAKTPJBBJ-UWVGGRQHSA-N 1 0 198.310 0.999 10 30 ACEERO CCCN1C[C@H](C)[NH2+]C[C@H]1CC#N 250049242 571703181 /nfs/dbraw/zinc/70/31/81/571703181.db2.gz VVLPSZTXVKVIFJ-VHSXEESVSA-N 1 0 181.283 0.972 10 30 ACEERO C#C[C@H](C)[NH2+]C/C=C/C(=O)OC 393385171 571703184 /nfs/dbraw/zinc/70/31/84/571703184.db2.gz PXKRJRXQDZUHHJ-GJIOHYHPSA-N 1 0 167.208 0.327 10 30 ACEERO CC[NH2+]CC(=O)NCCCCC#N 70626638 571703348 /nfs/dbraw/zinc/70/33/48/571703348.db2.gz XYZVKASAAUMPRI-UHFFFAOYSA-N 1 0 183.255 0.406 10 30 ACEERO CC[C@H](CC#N)[NH2+]C[C@H]1CCC(=O)N1 70628363 571703380 /nfs/dbraw/zinc/70/33/80/571703380.db2.gz NEXUCQPXHOHONU-RKDXNWHRSA-N 1 0 195.266 0.547 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AVGLLVACSUYRPQ-QMMMGPOBSA-N 1 0 183.255 0.534 10 30 ACEERO C[NH2+]CCCC(=O)NCCCCC#N 70626672 571703996 /nfs/dbraw/zinc/70/39/96/571703996.db2.gz NFRFECTZKUMEJD-UHFFFAOYSA-N 1 0 197.282 0.796 10 30 ACEERO CCCN1C[C@@H](C)[NH2+]C[C@H]1CC#N 250049240 571704007 /nfs/dbraw/zinc/70/40/07/571704007.db2.gz VVLPSZTXVKVIFJ-NXEZZACHSA-N 1 0 181.283 0.972 10 30 ACEERO CC[C@@H]([NH3+])C(=O)NCCCCC#N 70626696 571704116 /nfs/dbraw/zinc/70/41/16/571704116.db2.gz AVGLLVACSUYRPQ-MRVPVSSYSA-N 1 0 183.255 0.534 10 30 ACEERO C#C[C@H](C)[NH2+]C/C=C\C(=O)OC 393385174 571704129 /nfs/dbraw/zinc/70/41/29/571704129.db2.gz PXKRJRXQDZUHHJ-SLGIHZDVSA-N 1 0 167.208 0.327 10 30 ACEERO N#CCCCCNC(=O)C[NH2+]C1CC1 70626688 571704132 /nfs/dbraw/zinc/70/41/32/571704132.db2.gz CKTYCEHWUDHGGI-UHFFFAOYSA-N 1 0 195.266 0.548 10 30 ACEERO C[C@H]([NH3+])CCC(=O)NCCCCC#N 70626702 571704289 /nfs/dbraw/zinc/70/42/89/571704289.db2.gz KGWWCXSQOYXJAH-VIFPVBQESA-N 1 0 197.282 0.924 10 30 ACEERO CC[C@@H](CC#N)[NH2+]C[C@H]1CCC(=O)N1 70628362 571704299 /nfs/dbraw/zinc/70/42/99/571704299.db2.gz NEXUCQPXHOHONU-DTWKUNHWSA-N 1 0 195.266 0.547 10 30 ACEERO N#CCCCCNC(=O)[C@@H]1CC[NH2+]C1 70626726 571704380 /nfs/dbraw/zinc/70/43/80/571704380.db2.gz NJXUPADAUQOOSA-SECBINFHSA-N 1 0 195.266 0.406 10 30 ACEERO C[NH2+][C@H](C)C(=O)NCCCCC#N 70626701 571704391 /nfs/dbraw/zinc/70/43/91/571704391.db2.gz NQUXNTLEDONCPD-MRVPVSSYSA-N 1 0 183.255 0.404 10 30 ACEERO C[C@@H]([NH3+])CCC(=O)NCCCCC#N 70626703 571704398 /nfs/dbraw/zinc/70/43/98/571704398.db2.gz KGWWCXSQOYXJAH-SECBINFHSA-N 1 0 197.282 0.924 10 30 ACEERO C=C(C)C[NH2+]C[C@@H]1CCC(=O)N1 70628476 571704554 /nfs/dbraw/zinc/70/45/54/571704554.db2.gz IXCPFBAKUKTCDI-QMMMGPOBSA-N 1 0 168.240 0.431 10 30 ACEERO N#CCCCC[NH2+]C[C@H]1CCC(=O)N1 70628397 571704583 /nfs/dbraw/zinc/70/45/83/571704583.db2.gz TXKOJNWBZZVCSW-SECBINFHSA-N 1 0 195.266 0.548 10 30 ACEERO CCC[C@H]([NH3+])C(=O)NCCCCC#N 70626710 571704627 /nfs/dbraw/zinc/70/46/27/571704627.db2.gz NFNNTSVURMUHQD-VIFPVBQESA-N 1 0 197.282 0.924 10 30 ACEERO C[NH2+]C(C)(C)C(=O)NCCCCC#N 70626719 571704678 /nfs/dbraw/zinc/70/46/78/571704678.db2.gz CEDOTNYJKDRYBU-UHFFFAOYSA-N 1 0 197.282 0.794 10 30 ACEERO C[NH2+][C@@H](C)C(=O)NCCCCC#N 70626700 571704717 /nfs/dbraw/zinc/70/47/17/571704717.db2.gz NQUXNTLEDONCPD-QMMMGPOBSA-N 1 0 183.255 0.404 10 30 ACEERO C[C@H]([NH3+])CC(=O)NCCCCC#N 70626712 571704734 /nfs/dbraw/zinc/70/47/34/571704734.db2.gz CBJDGNMMPBVHDC-QMMMGPOBSA-N 1 0 183.255 0.534 10 30 ACEERO CC(C)([NH3+])C(=O)NCCCCC#N 70626666 571704747 /nfs/dbraw/zinc/70/47/47/571704747.db2.gz DDECSJSXJLIGKO-UHFFFAOYSA-N 1 0 183.255 0.534 10 30 ACEERO C=CCCC[NH2+]C[C@@H]1CCC(=O)N1 70628334 571704762 /nfs/dbraw/zinc/70/47/62/571704762.db2.gz YJJACJCAWLRZQV-VIFPVBQESA-N 1 0 182.267 0.821 10 30 ACEERO N#CCCCC[NH2+]C[C@@H]1CCC(=O)N1 70628396 571704806 /nfs/dbraw/zinc/70/48/06/571704806.db2.gz TXKOJNWBZZVCSW-VIFPVBQESA-N 1 0 195.266 0.548 10 30 ACEERO N#CCCCCNC(=O)CCC[NH3+] 70626682 571704835 /nfs/dbraw/zinc/70/48/35/571704835.db2.gz 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70626698 571705331 /nfs/dbraw/zinc/70/53/31/571705331.db2.gz YVNBMSYGQNUYRD-QMMMGPOBSA-N 1 0 183.255 0.391 10 30 ACEERO N#CCCCCNC(=O)CCCC[NH3+] 70626721 571705338 /nfs/dbraw/zinc/70/53/38/571705338.db2.gz JTCVJNMIJXEPRF-UHFFFAOYSA-N 1 0 197.282 0.925 10 30 ACEERO C=CCC[NH2+]C[C@H]1CCC(=O)N1 70628411 571705466 /nfs/dbraw/zinc/70/54/66/571705466.db2.gz YMNORSOVNDPLIX-MRVPVSSYSA-N 1 0 168.240 0.431 10 30 ACEERO C[C@@H]([NH3+])CC(=O)NCCCCC#N 70626713 571705469 /nfs/dbraw/zinc/70/54/69/571705469.db2.gz CBJDGNMMPBVHDC-MRVPVSSYSA-N 1 0 183.255 0.534 10 30 ACEERO C[C@H](C#N)C[NH2+]C[C@H]1CCC(=O)N1 70628494 571705506 /nfs/dbraw/zinc/70/55/06/571705506.db2.gz AAWDTFYIWXDQLC-HTQZYQBOSA-N 1 0 181.239 0.014 10 30 ACEERO C[C@@H](C#N)C[NH2+]C[C@H]1CCC(=O)N1 70628495 571705587 /nfs/dbraw/zinc/70/55/87/571705587.db2.gz AAWDTFYIWXDQLC-JGVFFNPUSA-N 1 0 181.239 0.014 10 30 ACEERO CC[NH2+]CCC(=O)NCCCCC#N 70626647 571705656 /nfs/dbraw/zinc/70/56/56/571705656.db2.gz IYYRRWNEAKLWGA-UHFFFAOYSA-N 1 0 197.282 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/nfs/dbraw/zinc/70/91/35/571709135.db2.gz BKOHUCATKGKPFZ-RKDXNWHRSA-N 1 0 184.239 0.151 10 30 ACEERO C#CCn1cc(C[NH2+]CCOC)cn1 70631500 571709187 /nfs/dbraw/zinc/70/91/87/571709187.db2.gz CSNDCOPIHLSYIC-UHFFFAOYSA-N 1 0 193.250 0.252 10 30 ACEERO C#CCn1nccc1C[NH2+]CCOC 70631806 571709405 /nfs/dbraw/zinc/70/94/05/571709405.db2.gz YDLCLWLACWGNEX-UHFFFAOYSA-N 1 0 193.250 0.252 10 30 ACEERO C[C@@H](S)C(=O)N(C)CC[NH+](C)C 235251182 571709582 /nfs/dbraw/zinc/70/95/82/571709582.db2.gz BVHFMEKMVWWVOX-SSDOTTSWSA-N 1 0 190.312 0.325 10 30 ACEERO C#CCCn1nccc1C[NH2+]C 70631659 571709631 /nfs/dbraw/zinc/70/96/31/571709631.db2.gz BOISVWHWAGFDPA-UHFFFAOYSA-N 1 0 163.224 0.626 10 30 ACEERO C#CCn1nccc1C[NH2+]CC 70631712 571710155 /nfs/dbraw/zinc/71/01/55/571710155.db2.gz BCWWBSUOBGUXAW-UHFFFAOYSA-N 1 0 163.224 0.626 10 30 ACEERO C#CCn1ccc(C[NH2+]C2CC2)n1 70632097 571710355 /nfs/dbraw/zinc/71/03/55/571710355.db2.gz BESMSZIWSCRKBI-UHFFFAOYSA-N 1 0 175.235 0.768 10 30 ACEERO C=CCn1nccc1C[NH2+]CCOC 70631800 571710845 /nfs/dbraw/zinc/71/08/45/571710845.db2.gz MCGRHTSCLMLXMO-UHFFFAOYSA-N 1 0 195.266 0.805 10 30 ACEERO C=CCn1cc(C[NH2+]CCOC)cn1 70631496 571710851 /nfs/dbraw/zinc/71/08/51/571710851.db2.gz ZXTRAYRTVMRYCA-UHFFFAOYSA-N 1 0 195.266 0.805 10 30 ACEERO C#CCCn1ccc(C[NH2+]C)n1 70631868 571710942 /nfs/dbraw/zinc/71/09/42/571710942.db2.gz REZDVRSAZFMUGT-UHFFFAOYSA-N 1 0 163.224 0.626 10 30 ACEERO C=CCn1ccc(C[NH2+]CCOC)n1 70632160 571711239 /nfs/dbraw/zinc/71/12/39/571711239.db2.gz QDWWVZGQEZKFLN-UHFFFAOYSA-N 1 0 195.266 0.805 10 30 ACEERO C[NH+]1CCC(CCNCC#N)CC1 125156433 571711360 /nfs/dbraw/zinc/71/13/60/571711360.db2.gz ZVEGCOMCCFGUJA-UHFFFAOYSA-N 1 0 181.283 0.831 10 30 ACEERO C#CCn1nccc1C[NH2+]C1CC1 70631775 571711539 /nfs/dbraw/zinc/71/15/39/571711539.db2.gz VNENELWIVDCZRL-UHFFFAOYSA-N 1 0 175.235 0.768 10 30 ACEERO C[C@H](C#N)C[NH2+]C[C@@H]1CCOC1 38094217 571712084 /nfs/dbraw/zinc/71/20/84/571712084.db2.gz UAVCDJSMVZHHLX-BDAKNGLRSA-N 1 0 168.240 0.772 10 30 ACEERO C[C@H](C#N)C[NH2+]C[C@H]1CCOC1 38094219 571713990 /nfs/dbraw/zinc/71/39/90/571713990.db2.gz UAVCDJSMVZHHLX-RKDXNWHRSA-N 1 0 168.240 0.772 10 30 ACEERO C#CCCC(=O)N1C[C@@H](C[NH3+])C[C@H]1C 235275000 571715516 /nfs/dbraw/zinc/71/55/16/571715516.db2.gz IUKCNMAPWYLBRA-NXEZZACHSA-N 1 0 194.278 0.596 10 30 ACEERO C[C@@H](CNC(=O)[C@@H](C)S)[NH+](C)C 235279558 571716839 /nfs/dbraw/zinc/71/68/39/571716839.db2.gz HNFDUCYFBTVSCP-NKWVEPMBSA-N 1 0 190.312 0.371 10 30 ACEERO C#CCn1cc([C@H]2CCC[NH2+]2)cn1 214114881 571717352 /nfs/dbraw/zinc/71/73/52/571717352.db2.gz NJHVFARFPJXLRI-SNVBAGLBSA-N 1 0 175.235 0.941 10 30 ACEERO C#CCn1cc([C@H]2CC[NH2+]C2)cn1 214115030 571717399 /nfs/dbraw/zinc/71/73/99/571717399.db2.gz MQPBPDMBCUKVOT-VIFPVBQESA-N 1 0 175.235 0.593 10 30 ACEERO C[N@@H+]1CCn2cc(CC#N)cc2C1 214113168 571717512 /nfs/dbraw/zinc/71/75/12/571717512.db2.gz MYWUSENRMYFHKR-UHFFFAOYSA-N 1 0 175.235 1.000 10 30 ACEERO C#CCn1cc([C@@H]2CCC[NH2+]2)cn1 214114817 571717715 /nfs/dbraw/zinc/71/77/15/571717715.db2.gz NJHVFARFPJXLRI-JTQLQIEISA-N 1 0 175.235 0.941 10 30 ACEERO C#CCn1cc(C2(C[NH3+])CC2)cn1 214115204 571718084 /nfs/dbraw/zinc/71/80/84/571718084.db2.gz CMLYVAOOJFXTHA-UHFFFAOYSA-N 1 0 175.235 0.507 10 30 ACEERO C[C@@H](S)C(=O)NC[C@@H](C)[NH+](C)C 235277775 571719091 /nfs/dbraw/zinc/71/90/91/571719091.db2.gz HNFDUCYFBTVSCP-RNFRBKRXSA-N 1 0 190.312 0.371 10 30 ACEERO C#CCn1cc(C(=O)CC[NH3+])cn1 214150945 571722852 /nfs/dbraw/zinc/72/28/52/571722852.db2.gz QXNJJZRJRYEBOO-UHFFFAOYSA-N 1 0 177.207 0.048 10 30 ACEERO CC#CCSc1nnc(CC[NH3+])o1 393393011 571720013 /nfs/dbraw/zinc/72/00/13/571720013.db2.gz FECHXGIJFITCNE-UHFFFAOYSA-N 1 0 197.263 0.686 10 30 ACEERO C[N@@H+]1CCn2c(CC#N)cnc2C1 214134988 571720067 /nfs/dbraw/zinc/72/00/67/571720067.db2.gz ZQMFVXQKDUCCOD-UHFFFAOYSA-N 1 0 176.223 0.395 10 30 ACEERO C=CC[C@H]1OC[C@@H]([NH3+])[C@@H](C)O1 116672215 571720265 /nfs/dbraw/zinc/72/02/65/571720265.db2.gz YXQBJIMYTXNBMF-PRJMDXOYSA-N 1 0 157.213 0.651 10 30 ACEERO N#C[C@H]1CN2CCCC[C@@H]12 24142953 571720439 /nfs/dbraw/zinc/72/04/39/571720439.db2.gz JTRXMUGDHXOZHO-YUMQZZPRSA-N 1 0 136.198 0.994 10 30 ACEERO C[C@H]([NH3+])C(=O)N(CCC#N)C1CC1 38099460 571720515 /nfs/dbraw/zinc/72/05/15/571720515.db2.gz HISNLVTYJRYPTC-ZETCQYMHSA-N 1 0 181.239 0.238 10 30 ACEERO C[N@@H+]1CCn2c(cnc2CC#N)C1 214134905 571720871 /nfs/dbraw/zinc/72/08/71/571720871.db2.gz LTLJRDROBDGRCR-UHFFFAOYSA-N 1 0 176.223 0.395 10 30 ACEERO C#CCCCNC(=O)CC1([NH3+])CC1 398081665 571721036 /nfs/dbraw/zinc/72/10/36/571721036.db2.gz DNRWWKTXJDNZNC-UHFFFAOYSA-N 1 0 180.251 0.397 10 30 ACEERO C[C@@H](C[NH+](C)C)NC(=O)[C@@H](C)S 235285421 571721435 /nfs/dbraw/zinc/72/14/35/571721435.db2.gz BNDVODYNZKUMQM-NKWVEPMBSA-N 1 0 190.312 0.371 10 30 ACEERO C#CCON[C@@H]1CC[N@@H+](CCC)C1 393395836 571721997 /nfs/dbraw/zinc/72/19/97/571721997.db2.gz UTDNCZGRWYQHGO-SNVBAGLBSA-N 1 0 182.267 0.625 10 30 ACEERO N#C[C@@H]1CN2CCCC[C@@H]12 24142949 571722708 /nfs/dbraw/zinc/72/27/08/571722708.db2.gz JTRXMUGDHXOZHO-SFYZADRCSA-N 1 0 136.198 0.994 10 30 ACEERO C#CCn1cc(C(=O)[C@@H](C)[NH3+])cn1 214151075 571722894 /nfs/dbraw/zinc/72/28/94/571722894.db2.gz HHCKQJZOSKMMQD-SSDOTTSWSA-N 1 0 177.207 0.046 10 30 ACEERO C#CCn1cc(C(=O)[C@H](C)[NH3+])cn1 214151024 571723027 /nfs/dbraw/zinc/72/30/27/571723027.db2.gz HHCKQJZOSKMMQD-ZETCQYMHSA-N 1 0 177.207 0.046 10 30 ACEERO C#CC[NH2+]C[C@H]1CN(C(C)C)CCO1 70649888 571723042 /nfs/dbraw/zinc/72/30/42/571723042.db2.gz XTRYVEVPSCGFIC-NSHDSACASA-N 1 0 196.294 0.318 10 30 ACEERO CC[C@@H]([NH3+])C(=O)N(CCC#N)C1CC1 38099540 571723080 /nfs/dbraw/zinc/72/30/80/571723080.db2.gz COZFKUXYBBGGED-SECBINFHSA-N 1 0 195.266 0.628 10 30 ACEERO C=CC[NH2+]C[C@H]1CN(C(C)C)CCO1 70649890 571723337 /nfs/dbraw/zinc/72/33/37/571723337.db2.gz ZTHSXTKJJJWFDA-NSHDSACASA-N 1 0 198.310 0.871 10 30 ACEERO C#CC[NH2+]C[C@@H]1CN(C(C)C)CCO1 70649887 571723823 /nfs/dbraw/zinc/72/38/23/571723823.db2.gz XTRYVEVPSCGFIC-LLVKDONJSA-N 1 0 196.294 0.318 10 30 ACEERO C=CC[NH2+]C[C@@H]1CN(C(C)C)CCO1 70649889 571723847 /nfs/dbraw/zinc/72/38/47/571723847.db2.gz ZTHSXTKJJJWFDA-LLVKDONJSA-N 1 0 198.310 0.871 10 30 ACEERO C=CCNC(=O)C[C@H](C)CC[NH3+] 393400015 571723957 /nfs/dbraw/zinc/72/39/57/571723957.db2.gz XFCAYNQNHICGEE-MRVPVSSYSA-N 1 0 170.256 0.664 10 30 ACEERO C#CC[NH+](CC#C)C1CC1 23805406 571723986 /nfs/dbraw/zinc/72/39/86/571723986.db2.gz WURBNNSVYRRJEY-UHFFFAOYSA-N 1 0 133.194 0.717 10 30 ACEERO CC[C@H](COC)[NH2+][C@H](C)/C(N)=N/O 70659422 571724986 /nfs/dbraw/zinc/72/49/86/571724986.db2.gz WUZBMWXPLFQNHD-RNFRBKRXSA-N 1 0 189.259 0.136 10 30 ACEERO C=CCNC(=O)C[C@@H](C)CC[NH3+] 393400017 571725106 /nfs/dbraw/zinc/72/51/06/571725106.db2.gz XFCAYNQNHICGEE-QMMMGPOBSA-N 1 0 170.256 0.664 10 30 ACEERO C[NH+](C)C[C@@H]1CCCCN1CC#N 214165234 571725143 /nfs/dbraw/zinc/72/51/43/571725143.db2.gz ZELUKVSDHWKAGW-JTQLQIEISA-N 1 0 181.283 0.926 10 30 ACEERO C#CCCC[NH2+]CC(C)(C)O 160791823 571725461 /nfs/dbraw/zinc/72/54/61/571725461.db2.gz GBJWVEDXDLKHRL-UHFFFAOYSA-N 1 0 155.241 0.760 10 30 ACEERO CCC[C@@H](COC)[NH2+]C/C(N)=N/O 70659443 571726137 /nfs/dbraw/zinc/72/61/37/571726137.db2.gz XIVUDMXDTHOIDW-ZETCQYMHSA-N 1 0 189.259 0.138 10 30 ACEERO C#CCn1cc([C@@H](C)CC[NH3+])cn1 214165787 571725663 /nfs/dbraw/zinc/72/56/63/571725663.db2.gz MWAPGBKAERXNJY-VIFPVBQESA-N 1 0 177.251 0.969 10 30 ACEERO C#CCn1cc([C@H](C)CC[NH3+])cn1 214165845 571726077 /nfs/dbraw/zinc/72/60/77/571726077.db2.gz MWAPGBKAERXNJY-SECBINFHSA-N 1 0 177.251 0.969 10 30 ACEERO CCC[C@H](COC)[NH2+]C/C(N)=N/O 70659444 571726079 /nfs/dbraw/zinc/72/60/79/571726079.db2.gz XIVUDMXDTHOIDW-SSDOTTSWSA-N 1 0 189.259 0.138 10 30 ACEERO CCC[C@H](COC)N/C(N)=[NH+]/O 70659802 571725814 /nfs/dbraw/zinc/72/58/14/571725814.db2.gz DPEVUPBMOUALRU-ZCFIWIBFSA-N 1 0 175.232 0.095 10 30 ACEERO CC[C@H](COC)[NH2+]CC/C(N)=N/O 70659436 571725896 /nfs/dbraw/zinc/72/58/96/571725896.db2.gz JDDQGVCVMRVLAW-SSDOTTSWSA-N 1 0 189.259 0.138 10 30 ACEERO CC[C@@H](COC)[NH2+][C@H](C)/C(N)=N/O 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/nfs/dbraw/zinc/98/50/02/571985002.db2.gz LJHISRKGSSGRKU-ZETCQYMHSA-N 1 0 165.196 0.012 10 30 ACEERO CCCO/N=C1\CNC=[NH+]C1 13476572 571985047 /nfs/dbraw/zinc/98/50/47/571985047.db2.gz ZRKFHFURYPYKFH-UHFFFAOYSA-N 1 0 155.201 0.401 10 30 ACEERO CC#CCO/N=C1\CNC=[NH+]C1 13476593 571985065 /nfs/dbraw/zinc/98/50/65/571985065.db2.gz GAZZZBUHCQAONL-UHFFFAOYSA-N 1 0 165.196 0.014 10 30 ACEERO C=C[C@H]1OCCC[C@@H]1C[NH3+] 687767457 571985148 /nfs/dbraw/zinc/98/51/48/571985148.db2.gz NSGBFFVHYRQTGG-HTQZYQBOSA-N 1 0 141.214 0.926 10 30 ACEERO C=C[C@@H]1OCCC[C@@H]1C[NH3+] 687767459 571985213 /nfs/dbraw/zinc/98/52/13/571985213.db2.gz NSGBFFVHYRQTGG-SFYZADRCSA-N 1 0 141.214 0.926 10 30 ACEERO C#C[C@@H](C)O/N=C1\CNC=[NH+]C1 13476603 571985322 /nfs/dbraw/zinc/98/53/22/571985322.db2.gz LJHISRKGSSGRKU-SSDOTTSWSA-N 1 0 165.196 0.012 10 30 ACEERO C=C[C@H]1OCCC[C@H]1C[NH3+] 687767458 571985329 /nfs/dbraw/zinc/98/53/29/571985329.db2.gz NSGBFFVHYRQTGG-JGVFFNPUSA-N 1 0 141.214 0.926 10 30 ACEERO CC(C)O/N=C1\CNC=[NH+]C1 13476576 571985340 /nfs/dbraw/zinc/98/53/40/571985340.db2.gz DFOHYJAWALXGMK-UHFFFAOYSA-N 1 0 155.201 0.399 10 30 ACEERO C=C[C@@H]1OCCC[C@H]1C[NH3+] 687767460 571985621 /nfs/dbraw/zinc/98/56/21/571985621.db2.gz NSGBFFVHYRQTGG-YUMQZZPRSA-N 1 0 141.214 0.926 10 30 ACEERO C/C=C/CO/N=C1\CNC=[NH+]C1 13476582 571985988 /nfs/dbraw/zinc/98/59/88/571985988.db2.gz VEALUTXVXZCCFT-NSCUHMNNSA-N 1 0 167.212 0.567 10 30 ACEERO C=CCON[C@H]1C[NH2+]C[C@@H](C)C1 401761638 571986000 /nfs/dbraw/zinc/98/60/00/571986000.db2.gz VNUAPMPQRWQJQB-DTWKUNHWSA-N 1 0 170.256 0.692 10 30 ACEERO C=CCON[C@@H]1C[NH2+]C[C@H](C)C1 401761637 571985969 /nfs/dbraw/zinc/98/59/69/571985969.db2.gz VNUAPMPQRWQJQB-BDAKNGLRSA-N 1 0 170.256 0.692 10 30 ACEERO C#C[C@H]([NH2+]CC(=O)NC1CC1)C(C)C 300856334 571986086 /nfs/dbraw/zinc/98/60/86/571986086.db2.gz FYJKRFFHSFUEMK-JTQLQIEISA-N 1 0 194.278 0.512 10 30 ACEERO [NH3+]CC1(CC(=O)NO)CCC1 88051221 571986325 /nfs/dbraw/zinc/98/63/25/571986325.db2.gz MGUKBCIILMONSX-UHFFFAOYSA-N 1 0 158.201 0.011 10 30 ACEERO C[C@H](S)C(=O)NC[C@@H](C)[NH+](C)C 235556045 571987224 /nfs/dbraw/zinc/98/72/24/571987224.db2.gz HNFDUCYFBTVSCP-RQJHMYQMSA-N 1 0 190.312 0.371 10 30 ACEERO CN(CC#CC[NH+]1CCCC1)C(N)=O 13726878 571987459 /nfs/dbraw/zinc/98/74/59/571987459.db2.gz NSYYEAWIQXWYBA-UHFFFAOYSA-N 1 0 195.266 0.096 10 30 in-vivo ACEERO C#C[C@@H]([NH2+]CC(=O)NC1CC1)C(C)C 300856336 571987925 /nfs/dbraw/zinc/98/79/25/571987925.db2.gz FYJKRFFHSFUEMK-SNVBAGLBSA-N 1 0 194.278 0.512 10 30 ACEERO C#CCCC(=O)N1CCC[C@H]([NH2+]C)C1 234494523 571988036 /nfs/dbraw/zinc/98/80/36/571988036.db2.gz OKMZJJOHIDVDHR-JTQLQIEISA-N 1 0 194.278 0.610 10 30 ACEERO C#C[C@@H]([NH2+][C@H](C)C/C(N)=N/O)C(C)C 300855477 571988921 /nfs/dbraw/zinc/98/89/21/571988921.db2.gz FVSDYJYUHXJOHR-RKDXNWHRSA-N 1 0 197.282 0.759 10 30 ACEERO C#CCN[C@]1(C[NH3+])CCCC[C@H]1OC 300213693 571989115 /nfs/dbraw/zinc/98/91/15/571989115.db2.gz ANKZYOGHYADNGD-MNOVXSKESA-N 1 0 196.294 0.496 10 30 ACEERO C#C[C@@H]([NH2+][C@@H](C)C/C(N)=N/O)C(C)C 300855474 571989296 /nfs/dbraw/zinc/98/92/96/571989296.db2.gz FVSDYJYUHXJOHR-DTWKUNHWSA-N 1 0 197.282 0.759 10 30 ACEERO C#C[C@H]([NH2+][C@H](C)C/C(N)=N/O)C(C)C 300855472 571989436 /nfs/dbraw/zinc/98/94/36/571989436.db2.gz FVSDYJYUHXJOHR-BDAKNGLRSA-N 1 0 197.282 0.759 10 30 ACEERO C#CC[C@H](O)[C@@H]1CSCC[N@H+]1C 234355220 571989447 /nfs/dbraw/zinc/98/94/47/571989447.db2.gz HQRPUPSMVDSZPH-IUCAKERBSA-N 1 0 185.292 0.418 10 30 ACEERO CNC(CC1(OC)CCC1)=[NH+]N 234340746 571989628 /nfs/dbraw/zinc/98/96/28/571989628.db2.gz CTUIHMHNNLCTAC-UHFFFAOYSA-N 1 0 171.244 0.437 10 30 ACEERO C#C[C@H]([NH2+][C@@H](C)C/C(N)=N/O)C(C)C 300855475 571989912 /nfs/dbraw/zinc/98/99/12/571989912.db2.gz FVSDYJYUHXJOHR-IUCAKERBSA-N 1 0 197.282 0.759 10 30 ACEERO C[C@@H](C[NH+](C)C)NC(=O)[C@H](C)S 235559357 571989928 /nfs/dbraw/zinc/98/99/28/571989928.db2.gz BNDVODYNZKUMQM-BQBZGAKWSA-N 1 0 190.312 0.371 10 30 ACEERO CNC(=O)[C@H](C)C[N@H+](C)C[C@H](C)C#N 300216255 571990095 /nfs/dbraw/zinc/99/00/95/571990095.db2.gz MDEUNVOUHHDPKG-RKDXNWHRSA-N 1 0 197.282 0.460 10 30 ACEERO CNC(=O)[C@@H](C)C[N@H+](C)[C@H](C)CC#N 300214560 571990449 /nfs/dbraw/zinc/99/04/49/571990449.db2.gz VKTXJQMVQFNMAO-DTWKUNHWSA-N 1 0 197.282 0.602 10 30 ACEERO COCC[C@H](C)[NH2+]CC/C(N)=N/O 81716565 571990538 /nfs/dbraw/zinc/99/05/38/571990538.db2.gz GFRVKSLUMSRFKY-ZETCQYMHSA-N 1 0 189.259 0.138 10 30 ACEERO COCC[C@H](C)[NH2+][C@@H](C)/C(N)=N/O 81716648 571990738 /nfs/dbraw/zinc/99/07/38/571990738.db2.gz CBJIRRDQYALFIM-BQBZGAKWSA-N 1 0 189.259 0.136 10 30 ACEERO COCC[C@@H](C)[NH2+]CC/C(N)=N/O 81716566 571990867 /nfs/dbraw/zinc/99/08/67/571990867.db2.gz GFRVKSLUMSRFKY-SSDOTTSWSA-N 1 0 189.259 0.138 10 30 ACEERO CNC(=O)[C@H](C)C[N@H+](C)[C@H](C)CC#N 300214561 571991564 /nfs/dbraw/zinc/99/15/64/571991564.db2.gz VKTXJQMVQFNMAO-RKDXNWHRSA-N 1 0 197.282 0.602 10 30 ACEERO CNC(=O)[C@@H](C)C[N@H+](C)C[C@H](C)C#N 300216254 571991589 /nfs/dbraw/zinc/99/15/89/571991589.db2.gz 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/nfs/dbraw/zinc/36/07/44/572360744.db2.gz NUNQUDOVDAEJQO-UHFFFAOYSA-N 1 0 175.297 0.763 10 30 ACEERO OC[C@H]1CCC[N@@H+]1C/C=C/CS 87074087 572360809 /nfs/dbraw/zinc/36/08/09/572360809.db2.gz MDMKXCBTTGYSQJ-GPYPMJJRSA-N 1 0 187.308 0.929 10 30 ACEERO C#CCCCNC(=O)/C=C/C[NH3+] 307997670 572360911 /nfs/dbraw/zinc/36/09/11/572360911.db2.gz DDZULADDOKQMBD-AATRIKPKSA-N 1 0 166.224 0.031 10 30 ACEERO CC(C)(C#N)CCOC1C[NH2+]C1 83639098 572361060 /nfs/dbraw/zinc/36/10/60/572361060.db2.gz NNXOMWGXLKAGEF-UHFFFAOYSA-N 1 0 168.240 0.915 10 30 ACEERO COc1cc(C#CCC[NH3+])c(F)cn1 307182330 572361085 /nfs/dbraw/zinc/36/10/85/572361085.db2.gz UIMBXGBLLRQOOF-UHFFFAOYSA-N 1 0 194.209 0.930 10 30 ACEERO CC(C)(C#N)CC[NH2+]CCCO 83638112 572361219 /nfs/dbraw/zinc/36/12/19/572361219.db2.gz CHISUIUFSYCFLU-UHFFFAOYSA-N 1 0 170.256 0.898 10 30 ACEERO C#CC[C@@H](C)NC(=O)/C=C/C[NH3+] 307997540 572361223 /nfs/dbraw/zinc/36/12/23/572361223.db2.gz DADXMKABIXXWTK-YZCDNWJKSA-N 1 0 166.224 0.029 10 30 ACEERO 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KFKCZVUOCBEGQI-UHFFFAOYSA-N 1 0 129.203 0.928 10 30 ACEERO C[C@H]([NH2+]CCC(C)(C)C#N)C(N)=O 83638145 572361982 /nfs/dbraw/zinc/36/19/82/572361982.db2.gz JEGRIITXYTUWOP-ZETCQYMHSA-N 1 0 183.255 0.390 10 30 ACEERO C#CC[C@H](C)NC(=O)/C=C/C[NH3+] 307997538 572361998 /nfs/dbraw/zinc/36/19/98/572361998.db2.gz DADXMKABIXXWTK-JQTRYQTASA-N 1 0 166.224 0.029 10 30 ACEERO C=CCONCCC[NH3+] 307107719 572362056 /nfs/dbraw/zinc/36/20/56/572362056.db2.gz FZFWJEJYKSAGBG-UHFFFAOYSA-N 1 0 130.191 0.042 10 30 ACEERO C=C(C[NH2+]CCF)C(=O)OCC 307998562 572362178 /nfs/dbraw/zinc/36/21/78/572362178.db2.gz FAOMCEUJILRNAL-UHFFFAOYSA-N 1 0 175.203 0.665 10 30 ACEERO C=CCCCNC(=O)CCC[NH3+] 307997922 572362207 /nfs/dbraw/zinc/36/22/07/572362207.db2.gz DLCLZTOYSUVYEG-UHFFFAOYSA-N 1 0 170.256 0.808 10 30 ACEERO CC#CC[C@@H]([NH3+])[C@@]1(OC)CCOC1 307127633 572362247 /nfs/dbraw/zinc/36/22/47/572362247.db2.gz WIOROFQQVHUHDA-NXEZZACHSA-N 1 0 183.251 0.533 10 30 ACEERO CC(C)(C#N)CCC[NH2+]CC(N)=O 83640766 572362266 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ACEERO C=CC[N@@H+]1CCCn2cnnc2C1 307176410 572362481 /nfs/dbraw/zinc/36/24/81/572362481.db2.gz HCAZIMHRBPQQKI-UHFFFAOYSA-N 1 0 178.239 0.670 10 30 ACEERO CC(C)(C)[C@@H]([NH3+])CC(=O)ON 141014114 572362625 /nfs/dbraw/zinc/36/26/25/572362625.db2.gz UYIHIBVZNYJYPB-YFKPBYRVSA-N 1 0 160.217 0.167 10 30 ACEERO CC(C)(C#N)CCC[NH2+]CCN 83641016 572362705 /nfs/dbraw/zinc/36/27/05/572362705.db2.gz CCSDZGZUFMVQJH-UHFFFAOYSA-N 1 0 169.272 0.865 10 30 ACEERO CC(C)(C#N)CCC[NH2+]CCO 83640826 572362822 /nfs/dbraw/zinc/36/28/22/572362822.db2.gz SDAKAYVHKHRNLW-UHFFFAOYSA-N 1 0 170.256 0.898 10 30 ACEERO CC[N@H+](C[C@H](C)C#N)[C@@H](C)CO 307997282 572362879 /nfs/dbraw/zinc/36/28/79/572362879.db2.gz CSTCVNQWZSTHHV-BDAKNGLRSA-N 1 0 170.256 0.849 10 30 ACEERO C[C@@H]([NH2+]CCCC(C)(C)C#N)C(N)=O 83640855 572362889 /nfs/dbraw/zinc/36/28/89/572362889.db2.gz PUQLIBJWCQZSBO-MRVPVSSYSA-N 1 0 197.282 0.780 10 30 ACEERO CC[NH2+]CCC(C)(C)/C(N)=N/O 83639270 572362893 /nfs/dbraw/zinc/36/28/93/572362893.db2.gz 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LCHDGPYTQWTTTO-SFYZADRCSA-N 1 0 168.240 0.252 10 30 ACEERO C#CC(C)(C)NC(=O)C1([NH2+]C)CCC1 306346417 572606104 /nfs/dbraw/zinc/60/61/04/572606104.db2.gz BKZHGQFLHYVWHK-UHFFFAOYSA-N 1 0 194.278 0.657 10 30 ACEERO C=C[C@H]1[NH2+][C@@](CC)(CO)CO1 205660759 572606114 /nfs/dbraw/zinc/60/61/14/572606114.db2.gz LQEFIKPVESPEJT-YUMQZZPRSA-N 1 0 157.213 0.259 10 30 ACEERO C=CCN1C[C@H](C)O[C@H](C[NH3+])C1 251645183 572606181 /nfs/dbraw/zinc/60/61/81/572606181.db2.gz JLEPFIFIHFOPFB-DTWKUNHWSA-N 1 0 170.256 0.220 10 30 ACEERO C#CCON1CC[NH2+][C@H](C(C)C)C1 306356931 572606232 /nfs/dbraw/zinc/60/62/32/572606232.db2.gz UHTMQXBHWKLEEX-JTQLQIEISA-N 1 0 182.267 0.481 10 30 ACEERO C#C[C@H](CC)N[C@@H](C)[C@@H](C)[NH3+] 307567177 572606607 /nfs/dbraw/zinc/60/66/07/572606607.db2.gz PUNDACOHGIUQTB-HRDYMLBCSA-N 1 0 154.257 0.724 10 30 ACEERO CCC[NH2+]CC(=O)C(C)=O 140807814 572606743 /nfs/dbraw/zinc/60/67/43/572606743.db2.gz XMBSCEXXWALYEP-FNORWQNLSA-N 1 0 143.186 0.974 10 30 ACEERO C#CC[N@H+]1CC(C)(C)[C@H]2COC[C@@H]21 307557706 572606773 /nfs/dbraw/zinc/60/67/73/572606773.db2.gz BUTUQXYOLQBVTB-UWVGGRQHSA-N 1 0 179.263 0.976 10 30 ACEERO CC#CC(=O)N1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 306335609 572606893 /nfs/dbraw/zinc/60/68/93/572606893.db2.gz KAIADYAHRMXATR-AEJSXWLSSA-N 1 0 192.262 0.205 10 30 ACEERO CON=C[C@@H]1CCCC[NH2+]1 307847606 572607065 /nfs/dbraw/zinc/60/70/65/572607065.db2.gz VUJAMIRBTPJGHJ-ZETCQYMHSA-N 1 0 142.202 0.761 10 30 ACEERO CC[C@]1(C)OC(=N)C=C1NCC[NH3+] 255985745 572607125 /nfs/dbraw/zinc/60/71/25/572607125.db2.gz LNVDMWZYWXDMEC-PPLKPFPSSA-N 1 0 183.255 0.385 10 30 ACEERO C[C@H]1CCN(C)[C@@H](CC#N)C[NH2+]1 251678618 572607310 /nfs/dbraw/zinc/60/73/10/572607310.db2.gz MFQLPAAOTCMVPA-IUCAKERBSA-N 1 0 167.256 0.582 10 30 ACEERO CON=C[C@H]1CCCC[NH2+]1 307847605 572607353 /nfs/dbraw/zinc/60/73/53/572607353.db2.gz VUJAMIRBTPJGHJ-SSDOTTSWSA-N 1 0 142.202 0.761 10 30 ACEERO CC[C@H]([NH3+])CC(=O)C1=COCC1 308073593 572609276 /nfs/dbraw/zinc/60/92/76/572609276.db2.gz CJHMEBNFRNRTAZ-QMMMGPOBSA-N 1 0 169.224 0.987 10 30 ACEERO C=CCOC[C@@](CO)([NH2+]CC)C1CC1 403683025 572607530 /nfs/dbraw/zinc/60/75/30/572607530.db2.gz ZPCDMNQBFXLJSP-LLVKDONJSA-N 1 0 199.294 0.940 10 30 ACEERO COC(=NCCCC[NH+](C)C)NC#N 238356989 572607607 /nfs/dbraw/zinc/60/76/07/572607607.db2.gz MZXHJRKTUKUPDY-UHFFFAOYSA-N 1 0 198.270 0.401 10 30 ACEERO C#CCCC(=O)N1CC[NH2+]C[C@@H](C)C1 306387060 572607757 /nfs/dbraw/zinc/60/77/57/572607757.db2.gz CMGUURPYXLVDGO-SNVBAGLBSA-N 1 0 194.278 0.468 10 30 ACEERO C=CCCOC[C@H](CO)[NH2+]CCC 403690596 572607823 /nfs/dbraw/zinc/60/78/23/572607823.db2.gz YVTMUEAPQYISBF-JTQLQIEISA-N 1 0 187.283 0.940 10 30 ACEERO C=C(Cl)CNC[C@@H](C)C[NH3+] 307565352 572607825 /nfs/dbraw/zinc/60/78/25/572607825.db2.gz RDNOMENKLWDPMP-LURJTMIESA-N 1 0 162.664 0.923 10 30 ACEERO C[C@@H]1CCN(C)[C@@H](CC#N)C[NH2+]1 251678615 572607953 /nfs/dbraw/zinc/60/79/53/572607953.db2.gz MFQLPAAOTCMVPA-BDAKNGLRSA-N 1 0 167.256 0.582 10 30 ACEERO Cn1cc(C#CCCCC[NH3+])nn1 306399829 572608004 /nfs/dbraw/zinc/60/80/04/572608004.db2.gz KMMHYYZGPMZXAO-UHFFFAOYSA-N 1 0 178.239 0.296 10 30 ACEERO C#CC[N@@H+]1CC[C@@H](O)C(C)(C)C1 306336777 572608036 /nfs/dbraw/zinc/60/80/36/572608036.db2.gz GZXBCSGYNIDWAJ-SECBINFHSA-N 1 0 167.252 0.712 10 30 ACEERO C#CCOC(=O)N1C[C@@H]2C[C@H](C1)C2[NH3+] 307533081 572608085 /nfs/dbraw/zinc/60/80/85/572608085.db2.gz HLXRLWVSMLDTIN-JVHMLUBASA-N 1 0 194.234 0.035 10 30 ACEERO C#CC(=O)NC[C@@H](C)[NH+]1CCCC1 306332336 572608359 /nfs/dbraw/zinc/60/83/59/572608359.db2.gz DBQFXNLBIPRVRV-SECBINFHSA-N 1 0 180.251 0.220 10 30 ACEERO C=CCC(=O)N1CC[NH2+][C@@H](C)[C@@H]1C 306393956 572608397 /nfs/dbraw/zinc/60/83/97/572608397.db2.gz HZGDQFFJQBJUEB-IUCAKERBSA-N 1 0 182.267 0.771 10 30 ACEERO CC(=NO)C1=CCC[NH2+]C1 307847548 572608404 /nfs/dbraw/zinc/60/84/04/572608404.db2.gz VIEZCXASVHVXQO-UHFFFAOYSA-N 1 0 140.186 0.756 10 30 ACEERO C=CCOC[C@](CO)([NH2+]CC)C1CC1 403683027 572608408 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CC[C@@H]([NH3+])CC(=O)C1=COCC1 308073586 572609257 /nfs/dbraw/zinc/60/92/57/572609257.db2.gz CJHMEBNFRNRTAZ-MRVPVSSYSA-N 1 0 169.224 0.987 10 30 ACEERO C=CCNC(=O)C(=C)C[NH+](C)C 115191161 572609264 /nfs/dbraw/zinc/60/92/64/572609264.db2.gz CHCAOZXVBIYUTD-UHFFFAOYSA-N 1 0 168.240 0.406 10 30 ACEERO C=C[C@](C)(C[NH3+])Cc1cn(C)nn1 236075460 572609359 /nfs/dbraw/zinc/60/93/59/572609359.db2.gz ZIPCQOBIRQADHP-VIFPVBQESA-N 1 0 180.255 0.509 10 30 ACEERO C#CCC[N@H+]1CC[C@H](C)[C@@H](O)C1 221480291 572609382 /nfs/dbraw/zinc/60/93/82/572609382.db2.gz ZOOJTKQYBDJQEJ-UWVGGRQHSA-N 1 0 167.252 0.712 10 30 ACEERO C=CCc1noc([C@H]2CC[NH2+]C2)n1 306370316 572609418 /nfs/dbraw/zinc/60/94/18/572609418.db2.gz GIZHXNBXQXRHNI-ZETCQYMHSA-N 1 0 179.223 0.875 10 30 ACEERO CC#CCCNC(=O)[C@@H]([NH3+])[C@@H](C)CC 125750299 572609503 /nfs/dbraw/zinc/60/95/03/572609503.db2.gz OYNZLQLMQITXCI-UWVGGRQHSA-N 1 0 196.294 0.889 10 30 ACEERO C#CC[N@H+]1CCC[C@H]1[C@H](O)C=C 306363865 572611052 /nfs/dbraw/zinc/61/10/52/572611052.db2.gz ZMZIESANEPNCHH-VHSXEESVSA-N 1 0 165.236 0.631 10 30 ACEERO C#CCN1CC[C@@H]([NH+]2CC=CC2)C1 307531145 572609828 /nfs/dbraw/zinc/60/98/28/572609828.db2.gz WVBIQUOFWXHNFR-LLVKDONJSA-N 1 0 176.263 0.566 10 30 ACEERO COC(=O)C[C@H]([NH3+])c1c[nH]c(C#N)c1 238358884 572609917 /nfs/dbraw/zinc/60/99/17/572609917.db2.gz KOGSJYTXVHCLGV-QMMMGPOBSA-N 1 0 193.206 0.449 10 30 ACEERO C=C(OC)[C@@H]1[NH2+]C(C)(C)CO1 221486016 572611067 /nfs/dbraw/zinc/61/10/67/572611067.db2.gz PWCVUPOJLZYISW-SSDOTTSWSA-N 1 0 157.213 0.871 10 30 ACEERO N#CCc1nc([C@H]2CC[NH2+]C2)no1 74306420 572612786 /nfs/dbraw/zinc/61/27/86/572612786.db2.gz AEEXQHFYEFNGMM-LURJTMIESA-N 1 0 178.195 0.213 10 30 ACEERO C#C[C@H](CN1CCCCC1)[NH2+]C 306331602 572610069 /nfs/dbraw/zinc/61/00/69/572610069.db2.gz GEWKNVCXXPHBFI-SNVBAGLBSA-N 1 0 166.268 0.694 10 30 ACEERO C#CCCC[N@H+](CC#C)CCO 308073013 572610133 /nfs/dbraw/zinc/61/01/33/572610133.db2.gz CVTBOMCNKYPUSB-UHFFFAOYSA-N 1 0 165.236 0.327 10 30 ACEERO C#CC(C)(C)[N@H+](C)[C@H]1C[C@H]1CO 306390598 572610288 /nfs/dbraw/zinc/61/02/88/572610288.db2.gz YTSDVCYAOCGSLE-IUCAKERBSA-N 1 0 167.252 0.711 10 30 ACEERO COC(=O)C[C@H]([NH3+])c1c[nH]cc1C#N 238359008 572610364 /nfs/dbraw/zinc/61/03/64/572610364.db2.gz QOLVJKTXDLADFV-QMMMGPOBSA-N 1 0 193.206 0.449 10 30 ACEERO CC#CCCNC(=O)[C@@H]([NH3+])[C@H](C)CC 125750052 572610607 /nfs/dbraw/zinc/61/06/07/572610607.db2.gz OYNZLQLMQITXCI-ZJUUUORDSA-N 1 0 196.294 0.889 10 30 ACEERO CC#CCC[N@@H+]1CC[C@H](C(N)=O)C1 306359828 572611041 /nfs/dbraw/zinc/61/10/41/572611041.db2.gz LKIVGRYPOYMFMI-VIFPVBQESA-N 1 0 180.251 0.207 10 30 ACEERO C=CCSCC[C@H]([NH3+])CO 306332726 572610699 /nfs/dbraw/zinc/61/06/99/572610699.db2.gz DUVPZYKLTHDHKE-ZETCQYMHSA-N 1 0 161.270 0.615 10 30 ACEERO C=CC[NH2+]CCNc1ccn(C)n1 236079680 572610820 /nfs/dbraw/zinc/61/08/20/572610820.db2.gz VDZOWZIUHJSQSX-UHFFFAOYSA-N 1 0 180.255 0.608 10 30 ACEERO C=CC[NH2+][C@@H](CO)[C@@H]1CCCO1 308074077 572610893 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/nfs/dbraw/zinc/65/56/50/572655650.db2.gz LAYZHOMUNIPBDE-UHFFFAOYSA-N 1 0 184.264 0.620 10 30 ACEERO C=CCN(CC=C)C[C@H]1C[C@@H](O)C[NH2+]1 85080574 572655686 /nfs/dbraw/zinc/65/56/86/572655686.db2.gz INBGMHMOISDTMM-GHMZBOCLSA-N 1 0 196.294 0.383 10 30 ACEERO C[C@@H]1CCC[NH2+][C@@H]1C(=O)NCCC#N 235286154 572655838 /nfs/dbraw/zinc/65/58/38/572655838.db2.gz AXAVBMPVEZHKIV-BDAKNGLRSA-N 1 0 195.266 0.404 10 30 ACEERO C=C(C)C[N@H+]1C[C@@H](O)C[C@@H]1CN(C)C 85084614 572655898 /nfs/dbraw/zinc/65/58/98/572655898.db2.gz CNUIKIFGEIUEHK-MNOVXSKESA-N 1 0 198.310 0.559 10 30 ACEERO C#CC[NH2+]C1(COC)CCC1 307679405 572655907 /nfs/dbraw/zinc/65/59/07/572655907.db2.gz QUFWWELUPZVKMM-UHFFFAOYSA-N 1 0 153.225 0.778 10 30 ACEERO C#CCONC(=O)[C@@H]1CCC[C@@H]([NH3+])C1 306419990 572656019 /nfs/dbraw/zinc/65/60/19/572656019.db2.gz YOHQLTFAZZKEIQ-RKDXNWHRSA-N 1 0 196.250 0.185 10 30 ACEERO C=CCC[N@H+]1C[C@@H](O)C[C@H]1CN(C)C 85084675 572656055 /nfs/dbraw/zinc/65/60/55/572656055.db2.gz UCLZVKQAHHNXFJ-QWRGUYRKSA-N 1 0 198.310 0.559 10 30 ACEERO C=CCN1C[C@@H](O)C[C@H]1C[NH+](C)C 85084642 572656083 /nfs/dbraw/zinc/65/60/83/572656083.db2.gz TWAMFKNQOCGBME-UWVGGRQHSA-N 1 0 184.283 0.169 10 30 ACEERO CCCn1ncnc1C#CCC[NH3+] 306472850 572656112 /nfs/dbraw/zinc/65/61/12/572656112.db2.gz TVFUXIUQHYSJBQ-UHFFFAOYSA-N 1 0 178.239 0.388 10 30 ACEERO C#CCC[NH2+]CCC#N 70191025 572657532 /nfs/dbraw/zinc/65/75/32/572657532.db2.gz AHMJQRQIVFXVMB-UHFFFAOYSA-N 1 0 122.171 0.513 10 30 ACEERO C#C[C@@H](C)N(C)C1(C[NH3+])CCC1 307617274 572656177 /nfs/dbraw/zinc/65/61/77/572656177.db2.gz VPRGQPMUZHMTQZ-SECBINFHSA-N 1 0 166.268 0.821 10 30 ACEERO C=CCN(CC=C)C[C@H]1C[C@H](O)C[NH2+]1 85080565 572656274 /nfs/dbraw/zinc/65/62/74/572656274.db2.gz INBGMHMOISDTMM-MNOVXSKESA-N 1 0 196.294 0.383 10 30 ACEERO C#CCCN1C[C@@H]2C[NH2+]CC[C@H]2C1=O 307681118 572657567 /nfs/dbraw/zinc/65/75/67/572657567.db2.gz WIPWHESTXMRWKP-VHSXEESVSA-N 1 0 192.262 0.078 10 30 ACEERO C[C@H](C=O)C[N@@H+]1CCN(C)C[C@H]1C 251861981 572656513 /nfs/dbraw/zinc/65/65/13/572656513.db2.gz SOFSAEUZEZEHIR-VHSXEESVSA-N 1 0 184.283 0.457 10 30 ACEERO C=C(C)CN(CC)C[C@@H]1C[C@H](O)C[NH2+]1 85080795 572656528 /nfs/dbraw/zinc/65/65/28/572656528.db2.gz XJPCNSOGUOQGEP-QWRGUYRKSA-N 1 0 198.310 0.607 10 30 ACEERO C=C(C[NH2+]C)CN1CCC1 306468399 572656547 /nfs/dbraw/zinc/65/65/47/572656547.db2.gz MNONTLSXNLXFLQ-UHFFFAOYSA-N 1 0 140.230 0.468 10 30 ACEERO C#CCC[N@H+]1C[C@@H](O)C[C@H]1CN(C)C 85083551 572656604 /nfs/dbraw/zinc/65/66/04/572656604.db2.gz RLWPAJJRSWGXMU-QWRGUYRKSA-N 1 0 196.294 0.007 10 30 ACEERO C#CCONC(=O)[C@@H]1CCC[C@H]([NH3+])C1 306419987 572656615 /nfs/dbraw/zinc/65/66/15/572656615.db2.gz YOHQLTFAZZKEIQ-BDAKNGLRSA-N 1 0 196.250 0.185 10 30 ACEERO C=CCC[N@H+]1C[C@H](O)C[C@H]1CN(C)C 85084680 572656700 /nfs/dbraw/zinc/65/67/00/572656700.db2.gz UCLZVKQAHHNXFJ-WDEREUQCSA-N 1 0 198.310 0.559 10 30 ACEERO C=CCN1C[C@H](O)C[C@H]1C[NH+](C)C 85084646 572656721 /nfs/dbraw/zinc/65/67/21/572656721.db2.gz TWAMFKNQOCGBME-VHSXEESVSA-N 1 0 184.283 0.169 10 30 ACEERO C#CCON[C@@H]1CCC[N@@H+](C)C1 306457632 572656738 /nfs/dbraw/zinc/65/67/38/572656738.db2.gz BHLKKTCFLGWOOF-SECBINFHSA-N 1 0 168.240 0.235 10 30 ACEERO C=CCN(CC=C)C[C@@H]1C[C@@H](O)C[NH2+]1 85080571 572656772 /nfs/dbraw/zinc/65/67/72/572656772.db2.gz INBGMHMOISDTMM-WDEREUQCSA-N 1 0 196.294 0.383 10 30 ACEERO C#CCC[N@H+]1C[C@@H](O)C[C@@H]1CN(C)C 85083554 572656781 /nfs/dbraw/zinc/65/67/81/572656781.db2.gz RLWPAJJRSWGXMU-MNOVXSKESA-N 1 0 196.294 0.007 10 30 ACEERO C=C(C)C[N@H+]1C[C@H](O)C[C@@H]1CN(C)C 85084612 572656854 /nfs/dbraw/zinc/65/68/54/572656854.db2.gz CNUIKIFGEIUEHK-GHMZBOCLSA-N 1 0 198.310 0.559 10 30 ACEERO C=C[C@@H](C)ON[C@H]1CC[NH2+]C1 307649053 572656999 /nfs/dbraw/zinc/65/69/99/572656999.db2.gz FQNRNGITPFCLHW-SFYZADRCSA-N 1 0 156.229 0.444 10 30 ACEERO C=C[C@@H](CO)[NH2+][C@H]1CCSC1 307615310 572657384 /nfs/dbraw/zinc/65/73/84/572657384.db2.gz OIJHAYWQMGTSKH-YUMQZZPRSA-N 1 0 173.281 0.628 10 30 ACEERO CC[C@H](C)N1CC[NH2+]C[C@H]1CC#N 252030163 572657431 /nfs/dbraw/zinc/65/74/31/572657431.db2.gz ZDCOILJRRJVGKG-VHSXEESVSA-N 1 0 181.283 0.972 10 30 ACEERO C#CC(=O)NCC[C@H]1CC[C@H]([NH3+])C1 306417848 572657929 /nfs/dbraw/zinc/65/79/29/572657929.db2.gz ZBDFEGBIBLVCIF-BDAKNGLRSA-N 1 0 180.251 0.253 10 30 ACEERO C[C@H](C=O)C[N@@H+]1CCN(C)C[C@@H]1C 251861979 572657937 /nfs/dbraw/zinc/65/79/37/572657937.db2.gz SOFSAEUZEZEHIR-UWVGGRQHSA-N 1 0 184.283 0.457 10 30 ACEERO C#CCC[N@H+]1CC[C@H](CO)[C@H]1C 306460487 572658096 /nfs/dbraw/zinc/65/80/96/572658096.db2.gz CLWZZAYGVDELNJ-NXEZZACHSA-N 1 0 167.252 0.712 10 30 ACEERO C=CCC[C@@](C)(O)C1C[NH2+]C1 307668697 572658188 /nfs/dbraw/zinc/65/81/88/572658188.db2.gz KWNCUIDPDDUBFI-SECBINFHSA-N 1 0 155.241 0.923 10 30 ACEERO C=CCNC(=O)[C@H]1[NH2+]CCC[C@H]1C 235286087 572658218 /nfs/dbraw/zinc/65/82/18/572658218.db2.gz SYXWIYAGFRQNSE-BDAKNGLRSA-N 1 0 182.267 0.677 10 30 ACEERO CC[C@@H](C)[NH2+]C/C(N)=N/O 70202840 572659524 /nfs/dbraw/zinc/65/95/24/572659524.db2.gz BGXLNPITFMGACS-RXMQYKEDSA-N 1 0 145.206 0.121 10 30 ACEERO CCCn1ncnc1C#C[C@H]([NH3+])CC 306469792 572658274 /nfs/dbraw/zinc/65/82/74/572658274.db2.gz PJVOWMQZEYJXNB-SECBINFHSA-N 1 0 192.266 0.777 10 30 ACEERO C=CC[C@@H]([NH3+])Cn1ccnc1 307646979 572658497 /nfs/dbraw/zinc/65/84/97/572658497.db2.gz CCADWCHTWQJRQE-MRVPVSSYSA-N 1 0 151.213 0.787 10 30 ACEERO C=CCON[C@H]1CC[C@@H]([NH3+])C1 307656060 572658701 /nfs/dbraw/zinc/65/87/01/572658701.db2.gz PKZKEOXVNOIEJU-SFYZADRCSA-N 1 0 156.229 0.573 10 30 ACEERO C#CC[NH2+][C@H](CO)[C@H](C)CC 307860297 572658720 /nfs/dbraw/zinc/65/87/20/572658720.db2.gz GGEVOOGSXODHQV-RKDXNWHRSA-N 1 0 155.241 0.616 10 30 ACEERO C#CC[NH2+][C@@H](CO)[C@H](C)CC 307859471 572658789 /nfs/dbraw/zinc/65/87/89/572658789.db2.gz GGEVOOGSXODHQV-BDAKNGLRSA-N 1 0 155.241 0.616 10 30 ACEERO C=CCCCCNC(N)=[NH+]N 307858495 572658872 /nfs/dbraw/zinc/65/88/72/572658872.db2.gz FQBZYZRYZLEDIJ-UHFFFAOYSA-N 1 0 156.233 0.121 10 30 ACEERO C=C(Cl)C[N+]12CCN(CC1)CC2 306407802 572658897 /nfs/dbraw/zinc/65/88/97/572658897.db2.gz ZPHWJTKOOWHXJY-UHFFFAOYSA-N 1 0 187.694 0.885 10 30 ACEERO CNC(=O)[C@H](C)[N@@H+]1CCC[C@H](C=O)C1 54219362 572659565 /nfs/dbraw/zinc/65/95/65/572659565.db2.gz XHVGYFVYWJWBPY-IUCAKERBSA-N 1 0 198.266 0.032 10 30 ACEERO C=CC[C@@H](O)[C@H](C)C[NH3+] 306486543 572659569 /nfs/dbraw/zinc/65/95/69/572659569.db2.gz XQKGEQVQTFXZAQ-RNFRBKRXSA-N 1 0 129.203 0.518 10 30 ACEERO CC#C[C@@]1(O)CC[N@@H+]2CCC[C@H]21 307627481 572659051 /nfs/dbraw/zinc/65/90/51/572659051.db2.gz JFDXONAPNFCGSP-VHSXEESVSA-N 1 0 165.236 0.609 10 30 ACEERO CC#CC[NH2+]Cc1cnc(C)nc1 306461326 572659090 /nfs/dbraw/zinc/65/90/90/572659090.db2.gz FTQSVDYBNXDZGK-UHFFFAOYSA-N 1 0 175.235 0.898 10 30 ACEERO CC(C)(O)C[N@@H+]1CCC[C@@H](C=O)C1 54218758 572659487 /nfs/dbraw/zinc/65/94/87/572659487.db2.gz SBHPVWFBLXHKAN-SECBINFHSA-N 1 0 185.267 0.668 10 30 ACEERO C=C(C)CCNC(=O)[C@@H](C)[NH3+] 307663903 572659786 /nfs/dbraw/zinc/65/97/86/572659786.db2.gz XZPZZJJYFIZMLC-SSDOTTSWSA-N 1 0 156.229 0.416 10 30 ACEERO C#CC[NH2+][C@@H](CO)[C@@H](C)CC 307860296 572659917 /nfs/dbraw/zinc/65/99/17/572659917.db2.gz GGEVOOGSXODHQV-IUCAKERBSA-N 1 0 155.241 0.616 10 30 ACEERO C#CC[NH2+][C@H](CO)[C@@H](C)CC 307860294 572659933 /nfs/dbraw/zinc/65/99/33/572659933.db2.gz GGEVOOGSXODHQV-DTWKUNHWSA-N 1 0 155.241 0.616 10 30 ACEERO C=C(C)[C@H](C[NH+]1CCC1)NN 307610293 572659978 /nfs/dbraw/zinc/65/99/78/572659978.db2.gz GUYBLIXWFBEMAW-QMMMGPOBSA-N 1 0 155.245 0.100 10 30 ACEERO C#CC(=O)Nc1ccc2c(c1)C[NH2+]C2 307602510 572660126 /nfs/dbraw/zinc/66/01/26/572660126.db2.gz WRJTUISOGAFPLM-UHFFFAOYSA-N 1 0 186.214 0.862 10 30 ACEERO C=C[C@@H](C)[NH2+]C(C)(C)CO 235187297 572660194 /nfs/dbraw/zinc/66/01/94/572660194.db2.gz VFZBDESKQRNUEP-SSDOTTSWSA-N 1 0 143.230 0.921 10 30 ACEERO CC/[NH+]=C\CC[C@@H]([NH3+])C(=O)[O-] 307863912 572660808 /nfs/dbraw/zinc/66/08/08/572660808.db2.gz NTBSIIYDTRHLGV-QFBUEOOFSA-N 1 0 158.201 0.269 10 30 ACEERO C#C[C@H](C)NC(=O)[C@@H]1CC[NH2+]C[C@@H]1C 307613532 572660826 /nfs/dbraw/zinc/66/08/26/572660826.db2.gz MTJSFUMSUXRSDM-LPEHRKFASA-N 1 0 194.278 0.370 10 30 ACEERO C#CCOC(=O)N1CCC[C@H]([NH3+])C1 306441992 572661168 /nfs/dbraw/zinc/66/11/68/572661168.db2.gz WBRYPORMQCVZSL-QMMMGPOBSA-N 1 0 182.223 0.179 10 30 ACEERO C#C[C@@H]([NH3+])CC1(COC)CC1 307664971 572661246 /nfs/dbraw/zinc/66/12/46/572661246.db2.gz ZQVLEGSHDXJVPT-MRVPVSSYSA-N 1 0 153.225 0.764 10 30 ACEERO C=CC[C@H](C)[NH2+]CCN 306482714 572661352 /nfs/dbraw/zinc/66/13/52/572661352.db2.gz NDHIYGAFDDIHJG-ZETCQYMHSA-N 1 0 128.219 0.499 10 30 ACEERO C#C[C@@H](C)[NH2+][C@H]1CCN(C2CC2)C1=O 306468921 572661365 /nfs/dbraw/zinc/66/13/65/572661365.db2.gz OODQXSVBHJVRFL-SCZZXKLOSA-N 1 0 192.262 0.361 10 30 ACEERO C#C[C@@]1(O)CC[N@@H+](CCC#CC)C1 306492853 572661453 /nfs/dbraw/zinc/66/14/53/572661453.db2.gz QOMODXBRXGYMAE-LLVKDONJSA-N 1 0 177.247 0.470 10 30 ACEERO C=C(CC)C[NH2+]C1CN(C)C1 307678437 572661472 /nfs/dbraw/zinc/66/14/72/572661472.db2.gz OGRPCZVDJDFYTK-UHFFFAOYSA-N 1 0 154.257 0.856 10 30 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ACEERO C#C[C@H](C)[NH2+]CCOCC=C 307886788 572731491 /nfs/dbraw/zinc/73/14/91/572731491.db2.gz XUWSCSSMKXUYOL-VIFPVBQESA-N 1 0 153.225 0.800 10 30 ACEERO C#CCNC[C@@H]1C[C@@H](C)[N@@H+](C)C1 306619456 572731564 /nfs/dbraw/zinc/73/15/64/572731564.db2.gz SZXOLIISSKMGGL-ZJUUUORDSA-N 1 0 166.268 0.549 10 30 ACEERO CCn1nncc1C#C[C@H]1CC[NH2+]C1 404657344 572731592 /nfs/dbraw/zinc/73/15/92/572731592.db2.gz UPOLLKALMPVGNO-VIFPVBQESA-N 1 0 190.250 0.259 10 30 ACEERO C#CCON[C@@H]1C[NH+]2CCC1CC2 306650700 572731650 /nfs/dbraw/zinc/73/16/50/572731650.db2.gz FNPWVOOCYCRULI-SNVBAGLBSA-N 1 0 180.251 0.235 10 30 ACEERO C[C@@]1(CS)[NH2+]CC[C@@H]1O 196678893 572731654 /nfs/dbraw/zinc/73/16/54/572731654.db2.gz LIRIYOSCKRNRKM-WDSKDSINSA-N 1 0 147.243 0.029 10 30 ACEERO CCn1nncc1C#C[C@@H]1CC[NH2+]C1 404657342 572731655 /nfs/dbraw/zinc/73/16/55/572731655.db2.gz UPOLLKALMPVGNO-SECBINFHSA-N 1 0 190.250 0.259 10 30 ACEERO C=CCn1cnc2c(NN)[nH+]cnc21 306675654 572731721 /nfs/dbraw/zinc/73/17/21/572731721.db2.gz TWFPGJIDTKWRIU-UHFFFAOYSA-N 1 0 190.210 0.298 10 30 ACEERO CC(=O)N1C[C@H](S)[C@@H](C[NH3+])[C@H]1C 307634241 572731737 /nfs/dbraw/zinc/73/17/37/572731737.db2.gz PHFUHKOJJAXEBB-DTLFHODZSA-N 1 0 188.296 0.110 10 30 ACEERO C[C@H](CC(N)=NO)[NH2+]CCF 307886814 572731786 /nfs/dbraw/zinc/73/17/86/572731786.db2.gz XXKRYRISTKMQGR-RXMQYKEDSA-N 1 0 163.196 0.071 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N[C@@H]1C[C@H](C)[C@H]1C 306654848 572731848 /nfs/dbraw/zinc/73/18/48/572731848.db2.gz HXPXVLLHVMKCFU-QCLAVDOMSA-N 1 0 194.278 0.498 10 30 ACEERO CC(=O)N1C[C@H](S)[C@@H](C[NH3+])[C@@H]1C 307634242 572733078 /nfs/dbraw/zinc/73/30/78/572733078.db2.gz PHFUHKOJJAXEBB-GEVIPFJHSA-N 1 0 188.296 0.110 10 30 ACEERO C[C@@H](CC(N)=NO)[NH2+]CCF 307886815 572731940 /nfs/dbraw/zinc/73/19/40/572731940.db2.gz XXKRYRISTKMQGR-YFKPBYRVSA-N 1 0 163.196 0.071 10 30 ACEERO C=C(C)C[N@@H+]1CCOC[C@]1(C)CO 306607298 572731970 /nfs/dbraw/zinc/73/19/70/572731970.db2.gz TZBSFGKXMQIKRT-JTQLQIEISA-N 1 0 185.267 0.646 10 30 ACEERO C[C@@H]([NH2+]CCCF)C(N)=NO 307887764 572732110 /nfs/dbraw/zinc/73/21/10/572732110.db2.gz YUPCUJJEOXCEPM-RXMQYKEDSA-N 1 0 163.196 0.071 10 30 ACEERO C[C@]1(CS)[NH2+]CC[C@H]1O 196678888 572732144 /nfs/dbraw/zinc/73/21/44/572732144.db2.gz LIRIYOSCKRNRKM-PHDIDXHHSA-N 1 0 147.243 0.029 10 30 ACEERO C#CCN1CC[N@H+](C)[C@H](C(C)C)C1 306651664 572732272 /nfs/dbraw/zinc/73/22/72/572732272.db2.gz FZJPWQZWXOYHEB-NSHDSACASA-N 1 0 180.295 0.892 10 30 ACEERO N#CCCNC[C@@H]1CCCC[NH2+]1 236191602 572732288 /nfs/dbraw/zinc/73/22/88/572732288.db2.gz PDHJRKURAZRQIR-VIFPVBQESA-N 1 0 167.256 0.632 10 30 ACEERO CC(=O)N1C[C@H](S)[C@H](C[NH3+])[C@@H]1C 307634240 572732303 /nfs/dbraw/zinc/73/23/03/572732303.db2.gz PHFUHKOJJAXEBB-ARDNSNSESA-N 1 0 188.296 0.110 10 30 ACEERO CC#CCNC(=O)[C@H]1CCC[NH2+][C@H]1C 306683909 572732306 /nfs/dbraw/zinc/73/23/06/572732306.db2.gz XWSUKRUMRFLXIF-UWVGGRQHSA-N 1 0 194.278 0.514 10 30 ACEERO C=C(C[NH3+])CN1CC[C@@H](C)C1=O 306623145 572732340 /nfs/dbraw/zinc/73/23/40/572732340.db2.gz WRSAOXLIOBHQTD-MRVPVSSYSA-N 1 0 168.240 0.370 10 30 ACEERO C#C[C@@H]([NH2+][C@@H]1CCNC1=O)C(C)C 306665542 572732908 /nfs/dbraw/zinc/73/29/08/572732908.db2.gz UBRUPGGQKURDJL-RKDXNWHRSA-N 1 0 180.251 0.122 10 30 ACEERO N#Cc1cc2c(cc1O)OC[C@H]([NH3+])C2 713740606 572732923 /nfs/dbraw/zinc/73/29/23/572732923.db2.gz HKDITYDHPDRASF-MRVPVSSYSA-N 1 0 190.202 0.526 10 30 ACEERO C=C(COC)[C@]1(O)CC[C@@H](C)[NH2+]C1 306646807 572732929 /nfs/dbraw/zinc/73/29/29/572732929.db2.gz FKNARJYRZBCAQI-ZJUUUORDSA-N 1 0 185.267 0.692 10 30 ACEERO C=C(C(=O)C[NH2+]C)C(F)(F)F 307634231 572733035 /nfs/dbraw/zinc/73/30/35/572733035.db2.gz PFVAZBABHFDMCZ-UHFFFAOYSA-N 1 0 167.130 0.893 10 30 ACEERO C=CCCCOC[C@H]([NH3+])CO 307888000 572733368 /nfs/dbraw/zinc/73/33/68/572733368.db2.gz WVFLYLAUNJPDNB-MRVPVSSYSA-N 1 0 159.229 0.289 10 30 ACEERO C#CCCNC(=O)[C@H]1CC[C@H](C)[NH2+]C1 306655416 572733621 /nfs/dbraw/zinc/73/36/21/572733621.db2.gz KNWAMQACLKBSKZ-UWVGGRQHSA-N 1 0 194.278 0.514 10 30 ACEERO C=CCCCOC[C@@H]([NH3+])CO 307888001 572733667 /nfs/dbraw/zinc/73/36/67/572733667.db2.gz WVFLYLAUNJPDNB-QMMMGPOBSA-N 1 0 159.229 0.289 10 30 ACEERO C#CCOCC[NH2+]C1CCC1 307887938 572733720 /nfs/dbraw/zinc/73/37/20/572733720.db2.gz WPYKQJWOAWSTEK-UHFFFAOYSA-N 1 0 153.225 0.778 10 30 ACEERO C=C(C)C[N@H+](CC)C[C@H]1COC[C@@H]1[NH3+] 85375158 572734083 /nfs/dbraw/zinc/73/40/83/572734083.db2.gz KTDBCMXZBXEADI-QWRGUYRKSA-N 1 0 198.310 0.858 10 30 ACEERO C=C(C)[C@@H](O)[C@@H]1CN(C)CC[N@@H+]1C 306677861 572733983 /nfs/dbraw/zinc/73/39/83/572733983.db2.gz AAQMTZQCJHKRGZ-VHSXEESVSA-N 1 0 184.283 0.169 10 30 ACEERO CC#CC[NH2+]C1CCN(C=O)CC1 306688853 572734497 /nfs/dbraw/zinc/73/44/97/572734497.db2.gz JZDVDIYMKZXWTF-UHFFFAOYSA-N 1 0 180.251 0.220 10 30 ACEERO C#CC[NH2+][C@@H]1CC(=O)N([C@H](C)CC)C1 585144068 572736743 /nfs/dbraw/zinc/73/67/43/572736743.db2.gz BKQXASLGNQTSIY-NXEZZACHSA-N 1 0 194.278 0.609 10 30 ACEERO C=C([C@H]([NH3+])c1c[nH]nn1)C(F)(F)F 306688875 572735010 /nfs/dbraw/zinc/73/50/10/572735010.db2.gz KARYFMNFUCOLIL-YFKPBYRVSA-N 1 0 192.144 0.923 10 30 ACEERO N#CCCNC[C@H]1CCCC[NH2+]1 236191857 572735121 /nfs/dbraw/zinc/73/51/21/572735121.db2.gz PDHJRKURAZRQIR-SECBINFHSA-N 1 0 167.256 0.632 10 30 ACEERO N/C(C[NH2+]CC1(C2CC2)CC1)=N\O 236186094 572735288 /nfs/dbraw/zinc/73/52/88/572735288.db2.gz XEVYTVRXQUZNJO-UHFFFAOYSA-N 1 0 183.255 0.513 10 30 ACEERO C=C1CN2CCCC[C@H]2C[N@H+]1CCO 307630007 572735621 /nfs/dbraw/zinc/73/56/21/572735621.db2.gz LYTHISOIUPWOTM-NSHDSACASA-N 1 0 196.294 0.663 10 30 ACEERO C=C1CN2CCCC[C@@H]2C[N@H+]1CCO 307630006 572736160 /nfs/dbraw/zinc/73/61/60/572736160.db2.gz LYTHISOIUPWOTM-LLVKDONJSA-N 1 0 196.294 0.663 10 30 ACEERO C=CCCN1C[C@H]([NH2+]CC)CC1=O 585144077 572736353 /nfs/dbraw/zinc/73/63/53/572736353.db2.gz BLNIXZDGOIYYFL-SECBINFHSA-N 1 0 182.267 0.773 10 30 ACEERO C#CC[NH2+][C@@H]1CC(=O)N([C@@H](C)CC)C1 585144071 572736389 /nfs/dbraw/zinc/73/63/89/572736389.db2.gz BKQXASLGNQTSIY-VHSXEESVSA-N 1 0 194.278 0.609 10 30 ACEERO C[C@@H](O)C[NH2+][C@H](C)CCC#N 307889094 572736460 /nfs/dbraw/zinc/73/64/60/572736460.db2.gz XTKCAOKACLFMJV-HTQZYQBOSA-N 1 0 156.229 0.649 10 30 ACEERO C[C@@H](CCC#N)[NH2+]C[C@@H](C)O 307889096 572736490 /nfs/dbraw/zinc/73/64/90/572736490.db2.gz XTKCAOKACLFMJV-JGVFFNPUSA-N 1 0 156.229 0.649 10 30 ACEERO C=CCNC(=O)N1CC[C@@H]([NH3+])[C@@H](C)C1 306686699 572736801 /nfs/dbraw/zinc/73/68/01/572736801.db2.gz KMKZXZBMCQEYQU-DTWKUNHWSA-N 1 0 197.282 0.551 10 30 ACEERO CC#CC[N@H+](C)[C@H](C)[C@H](C)O 306665902 572736836 /nfs/dbraw/zinc/73/68/36/572736836.db2.gz UPYSIWNNUQQNFA-BDAKNGLRSA-N 1 0 155.241 0.711 10 30 ACEERO C[NH2+]CCSCC#N 307632798 572736847 /nfs/dbraw/zinc/73/68/47/572736847.db2.gz MTHOANDWILIBEI-UHFFFAOYSA-N 1 0 130.216 0.463 10 30 ACEERO C#CC[NH2+][C@H]1CC(=O)N([C@H](C)CC)C1 585144072 572736959 /nfs/dbraw/zinc/73/69/59/572736959.db2.gz BKQXASLGNQTSIY-ZJUUUORDSA-N 1 0 194.278 0.609 10 30 ACEERO CN(CC#Cc1ccc[nH]1)CC[NH3+] 306663048 572737083 /nfs/dbraw/zinc/73/70/83/572737083.db2.gz QFECGMQBJOKCPV-UHFFFAOYSA-N 1 0 177.251 0.257 10 30 ACEERO CC(C)C[NH+]1CCN(CC=O)CC1 55080077 572737383 /nfs/dbraw/zinc/73/73/83/572737383.db2.gz AZDGKZUMURCOIW-UHFFFAOYSA-N 1 0 184.283 0.459 10 30 ACEERO Cn1ncc(C#CCCCC[NH3+])n1 306686173 572737438 /nfs/dbraw/zinc/73/74/38/572737438.db2.gz FSVUVMVDRYQHGK-UHFFFAOYSA-N 1 0 178.239 0.296 10 30 ACEERO C=C(C)C[NH2+]C[C@@H]1COC(=O)N1 308107790 572737486 /nfs/dbraw/zinc/73/74/86/572737486.db2.gz IOBLXXPLHFMOPL-SSDOTTSWSA-N 1 0 170.212 0.261 10 30 ACEERO C[NH+]=C(N)NN=C(C)C(C)(C)C 307889133 572737692 /nfs/dbraw/zinc/73/76/92/572737692.db2.gz FHWCGIPJLYLOEH-UHFFFAOYSA-N 1 0 170.260 0.943 10 30 ACEERO CC(=N/C[C@H](C)[NH3+])/C(C)=N/O 238474742 572737730 /nfs/dbraw/zinc/73/77/30/572737730.db2.gz FCTZPBGHVMSGSL-SJGGTFFWSA-N 1 0 157.217 0.645 10 30 ACEERO C=C(COC)[C@]1(O)CC[C@H](C)[NH2+]C1 306646749 572737740 /nfs/dbraw/zinc/73/77/40/572737740.db2.gz FKNARJYRZBCAQI-UWVGGRQHSA-N 1 0 185.267 0.692 10 30 ACEERO C=C(C)C[NH2+]C[C@H]1COC(=O)N1 308107792 572737955 /nfs/dbraw/zinc/73/79/55/572737955.db2.gz IOBLXXPLHFMOPL-ZETCQYMHSA-N 1 0 170.212 0.261 10 30 ACEERO CC#C[C@@]1(O)CC[N@@H+](CCOC)C1 306666793 572738053 /nfs/dbraw/zinc/73/80/53/572738053.db2.gz GGHRJQIZPGPFBJ-SNVBAGLBSA-N 1 0 183.251 0.093 10 30 ACEERO C=C(C)[C@H](O)[C@@H]1CN(C)CCC[N@@H+]1C 306616299 572738069 /nfs/dbraw/zinc/73/80/69/572738069.db2.gz BWRPHTQXHRUMHB-QWRGUYRKSA-N 1 0 198.310 0.559 10 30 ACEERO C#CC[NH2+][C@H]1CC(=O)N([C@@H](C)CC)C1 585144070 572738090 /nfs/dbraw/zinc/73/80/90/572738090.db2.gz BKQXASLGNQTSIY-UWVGGRQHSA-N 1 0 194.278 0.609 10 30 ACEERO CC#CCNC(=O)[C@H]1CCC[NH2+][C@@H]1C 306683911 572738404 /nfs/dbraw/zinc/73/84/04/572738404.db2.gz XWSUKRUMRFLXIF-ZJUUUORDSA-N 1 0 194.278 0.514 10 30 ACEERO C#CCOC(=O)N[C@H]1CC[NH2+][C@@H](C)C1 306697391 572738512 /nfs/dbraw/zinc/73/85/12/572738512.db2.gz ZGMHOKKETGVJAS-IUCAKERBSA-N 1 0 196.250 0.486 10 30 ACEERO C#CCN(CC=C)[C@H](C)C[NH3+] 307895296 572738531 /nfs/dbraw/zinc/73/85/31/572738531.db2.gz HYEPCPZNWVBQAU-SECBINFHSA-N 1 0 152.241 0.455 10 30 ACEERO C#CCN(CC=C)[C@@H](C)C[NH3+] 307895297 572738592 /nfs/dbraw/zinc/73/85/92/572738592.db2.gz HYEPCPZNWVBQAU-VIFPVBQESA-N 1 0 152.241 0.455 10 30 ACEERO CC#CCC[N@@H+]1CC[C@@H](O)[C@H](CO)C1 306628949 572738941 /nfs/dbraw/zinc/73/89/41/572738941.db2.gz DBQGMVGOUAQFJJ-WDEREUQCSA-N 1 0 197.278 0.075 10 30 ACEERO CN(C)C=[NH+]c1c(C#N)cnn1C 254488090 572739099 /nfs/dbraw/zinc/73/90/99/572739099.db2.gz PVNLEIYBIWHQEQ-UHFFFAOYSA-N 1 0 177.211 0.513 10 30 ACEERO C=CCN[C@@H](C[NH3+])CC(OC)OC 85418592 572739274 /nfs/dbraw/zinc/73/92/74/572739274.db2.gz RQKUFUPFDSMGJE-MRVPVSSYSA-N 1 0 188.271 0.098 10 30 ACEERO C=CCOC[C@]1(COC)CC[NH2+]C1 307895254 572739398 /nfs/dbraw/zinc/73/93/98/572739398.db2.gz HVDUTUXMSPISBO-SNVBAGLBSA-N 1 0 185.267 0.815 10 30 ACEERO C=C(C)[C@@H](O)[C@H]1CN(C)CC[N@@H+]1C 306677852 572739427 /nfs/dbraw/zinc/73/94/27/572739427.db2.gz AAQMTZQCJHKRGZ-NXEZZACHSA-N 1 0 184.283 0.169 10 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196.250 0.616 10 30 ACEERO CC[C@H](C[NH3+])C(=O)C1=COCC1 308135718 572819829 /nfs/dbraw/zinc/81/98/29/572819829.db2.gz ZRFFLRAETGCSML-SSDOTTSWSA-N 1 0 169.224 0.845 10 30 ACEERO C#CCN1C[C@@H]2CCC[NH2+][C@H]2C1 299893357 572819892 /nfs/dbraw/zinc/81/98/92/572819892.db2.gz KOAFNRLHLHHOIR-UWVGGRQHSA-N 1 0 164.252 0.303 10 30 ACEERO C#CCC[N@H+]1C[C@H](O)CC[C@@H]1C 306990361 572819956 /nfs/dbraw/zinc/81/99/56/572819956.db2.gz TWTKXWXGRFILII-VHSXEESVSA-N 1 0 167.252 0.855 10 30 ACEERO C#CCCC(=O)N1C[C@@H](C)[NH2+]C[C@@H]1C 235265218 572819968 /nfs/dbraw/zinc/81/99/68/572819968.db2.gz ZCVBJOJVFZSOLU-ZJUUUORDSA-N 1 0 194.278 0.609 10 30 ACEERO C#CC(=O)OCCCCC[NH3+] 238559472 572820028 /nfs/dbraw/zinc/82/00/28/572820028.db2.gz UHUJNPDNCGDWIF-UHFFFAOYSA-N 1 0 155.197 0.292 10 30 ACEERO N#C[C@@H]1C[NH2+]CCC[C@@H]1F 23699897 572820056 /nfs/dbraw/zinc/82/00/56/572820056.db2.gz FWVCXNMONKQXRZ-RQJHMYQMSA-N 1 0 142.177 0.848 10 30 ACEERO C#CCCC(=O)N1CC[C@@H](C)[C@@H]([NH3+])C1 235264765 572820182 /nfs/dbraw/zinc/82/01/82/572820182.db2.gz CULFQNLTAOZHPR-ZJUUUORDSA-N 1 0 194.278 0.596 10 30 ACEERO C[C@@H]1CC[N@H+](CCC=O)[C@H]1CO 299915815 572820219 /nfs/dbraw/zinc/82/02/19/572820219.db2.gz VHYIPQJIJFILAX-BDAKNGLRSA-N 1 0 171.240 0.278 10 30 ACEERO C#CCCC(=O)N1CC[C@@H](C)[C@H]([NH3+])C1 235264867 572820388 /nfs/dbraw/zinc/82/03/88/572820388.db2.gz CULFQNLTAOZHPR-NXEZZACHSA-N 1 0 194.278 0.596 10 30 ACEERO C#CCCC(=O)N1C[C@@H](C)[NH2+][C@H](C)C1 235264956 572820502 /nfs/dbraw/zinc/82/05/02/572820502.db2.gz JARKGVMLCODYLQ-NXEZZACHSA-N 1 0 194.278 0.609 10 30 ACEERO C=CCNC(=O)[C@H]([NH3+])C1CCCC1 238558260 572820513 /nfs/dbraw/zinc/82/05/13/572820513.db2.gz CEMHUBXHHPPXHA-SECBINFHSA-N 1 0 182.267 0.806 10 30 ACEERO C#CCCC(=O)N1C[C@@H](C)[C@@H]([NH3+])C1 235265089 572820747 /nfs/dbraw/zinc/82/07/47/572820747.db2.gz UYKGLYJLKOVUGP-BDAKNGLRSA-N 1 0 180.251 0.205 10 30 ACEERO N#Cc1ncccc1[C@H]1C[NH2+]C[C@@H]1C#N 238563054 572822340 /nfs/dbraw/zinc/82/23/40/572822340.db2.gz 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238563145 572822549 /nfs/dbraw/zinc/82/25/49/572822549.db2.gz HHFCHVOHOKLPSD-WDEREUQCSA-N 1 0 198.229 0.780 10 30 ACEERO C[C@H](CCC[NH3+])N(CC#N)CC#N 308140225 572822940 /nfs/dbraw/zinc/82/29/40/572822940.db2.gz RTQMMASTWAQFBT-SECBINFHSA-N 1 0 180.255 0.463 10 30 ACEERO N#Cc1ccncc1[C@H]1C[NH2+]C[C@@H]1C#N 238563159 572823024 /nfs/dbraw/zinc/82/30/24/572823024.db2.gz RNKGIWUUUFYMTN-ONGXEEELSA-N 1 0 198.229 0.780 10 30 ACEERO C[NH2+]CC#Cc1ccc(N(C)C)nc1 306846267 572823042 /nfs/dbraw/zinc/82/30/42/572823042.db2.gz ICJKXYRLJNUTLA-UHFFFAOYSA-N 1 0 189.262 0.719 10 30 ACEERO C#CCC(=O)N1CC[C@@H](C)[C@@H](C[NH3+])C1 235263675 572823295 /nfs/dbraw/zinc/82/32/95/572823295.db2.gz XVMMYFGLQPFTGV-ZJUUUORDSA-N 1 0 194.278 0.453 10 30 ACEERO N#Cc1cnccc1[C@H]1C[NH2+]C[C@@H]1C#N 238563109 572823311 /nfs/dbraw/zinc/82/33/11/572823311.db2.gz ZTHKNIXHXDCQDM-ONGXEEELSA-N 1 0 198.229 0.780 10 30 ACEERO N#Cc1cncc([C@@H]2C[NH2+]C[C@@H]2C#N)c1 238563435 572823324 /nfs/dbraw/zinc/82/33/24/572823324.db2.gz HHFCHVOHOKLPSD-QWRGUYRKSA-N 1 0 198.229 0.780 10 30 ACEERO C#CC[NH2+][C@@H](CCOC)COC 308141489 572827123 /nfs/dbraw/zinc/82/71/23/572827123.db2.gz HQDJIWJBNCIXBT-VIFPVBQESA-N 1 0 171.240 0.261 10 30 ACEERO C=C[C@@](C)(C[NH3+])CO[C@@H]1CCOC1 308140267 572823378 /nfs/dbraw/zinc/82/33/78/572823378.db2.gz KREUFTIPTFYXMS-ZJUUUORDSA-N 1 0 185.267 0.943 10 30 ACEERO N#Cc1ccc([C@@H]2C[NH2+]C[C@@H]2C#N)cn1 238563250 572823419 /nfs/dbraw/zinc/82/34/19/572823419.db2.gz JPTKIGDEIBOOBJ-ONGXEEELSA-N 1 0 198.229 0.780 10 30 ACEERO C=C[C@](C)(C[NH3+])CO[C@H]1CCOC1 308140265 572823826 /nfs/dbraw/zinc/82/38/26/572823826.db2.gz KREUFTIPTFYXMS-VHSXEESVSA-N 1 0 185.267 0.943 10 30 ACEERO C#CC[NH2+]C(CC)(CC)C(N)=O 307948547 572823870 /nfs/dbraw/zinc/82/38/70/572823870.db2.gz LZGXDPRHBLECDI-UHFFFAOYSA-N 1 0 168.240 0.253 10 30 ACEERO C=CCC[C@@H](CC)[NH2+]CC(N)=O 307948479 572823885 /nfs/dbraw/zinc/82/38/85/572823885.db2.gz LXBQQACZXLOHHQ-MRVPVSSYSA-N 1 0 170.256 0.806 10 30 ACEERO C=C[C@@](C)(C[NH3+])CO[C@H]1CCOC1 308140263 572824090 /nfs/dbraw/zinc/82/40/90/572824090.db2.gz KREUFTIPTFYXMS-UWVGGRQHSA-N 1 0 185.267 0.943 10 30 ACEERO C[N@H+](C/C(N)=N/O)C1CCCC1 49932655 572824304 /nfs/dbraw/zinc/82/43/04/572824304.db2.gz XOPZQTLPALMTAD-UHFFFAOYSA-N 1 0 171.244 0.607 10 30 ACEERO N#Cc1ccc([C@@H]2C[NH2+]C[C@H]2C#N)nc1 238558001 572824318 /nfs/dbraw/zinc/82/43/18/572824318.db2.gz YPTXFSSFSLUNNB-NXEZZACHSA-N 1 0 198.229 0.780 10 30 ACEERO C#CCC(=O)N1CCC(CC[NH3+])CC1 236242871 572824435 /nfs/dbraw/zinc/82/44/35/572824435.db2.gz SRGGQZFQSNMWDA-UHFFFAOYSA-N 1 0 194.278 0.597 10 30 ACEERO N#Cc1ncccc1[C@H]1C[NH2+]C[C@H]1C#N 238557821 572824516 /nfs/dbraw/zinc/82/45/16/572824516.db2.gz FIROMHJUZRIRBA-SCZZXKLOSA-N 1 0 198.229 0.780 10 30 ACEERO N#Cc1cncc([C@@H]2C[NH2+]C[C@H]2C#N)c1 238558130 572824666 /nfs/dbraw/zinc/82/46/66/572824666.db2.gz HHFCHVOHOKLPSD-MNOVXSKESA-N 1 0 198.229 0.780 10 30 ACEERO N#Cc1cncc([C@H]2C[NH2+]C[C@H]2C#N)c1 238557912 572824699 /nfs/dbraw/zinc/82/46/99/572824699.db2.gz HHFCHVOHOKLPSD-GHMZBOCLSA-N 1 0 198.229 0.780 10 30 ACEERO CC(C)OCCC[NH2+]CC(N)=NO 308141320 572824746 /nfs/dbraw/zinc/82/47/46/572824746.db2.gz ISGPLPOXDCAFHE-UHFFFAOYSA-N 1 0 189.259 0.138 10 30 ACEERO N#Cc1ccc([C@H]2C[NH2+]C[C@H]2C#N)cn1 238557730 572824749 /nfs/dbraw/zinc/82/47/49/572824749.db2.gz JPTKIGDEIBOOBJ-MWLCHTKSSA-N 1 0 198.229 0.780 10 30 ACEERO C=CC[NH2+][C@@H](C)C[C@H]1CCC(=O)N1 308141229 572824964 /nfs/dbraw/zinc/82/49/64/572824964.db2.gz LIBVYFDZJPXFDA-DTWKUNHWSA-N 1 0 182.267 0.819 10 30 ACEERO C=C[C@H](C)ON[C@H](C)C[NH3+] 306992220 572825034 /nfs/dbraw/zinc/82/50/34/572825034.db2.gz WFTMIUPEXVKOCQ-RQJHMYQMSA-N 1 0 144.218 0.429 10 30 ACEERO N#Cc1ncccc1[C@@H]1C[NH2+]C[C@H]1C#N 238558071 572825057 /nfs/dbraw/zinc/82/50/57/572825057.db2.gz FIROMHJUZRIRBA-PSASIEDQSA-N 1 0 198.229 0.780 10 30 ACEERO C#CCNC(=O)C[NH2+][C@H](C)C(C)C 308140860 572825260 /nfs/dbraw/zinc/82/52/60/572825260.db2.gz IIOAILQCXUEDNQ-SECBINFHSA-N 1 0 182.267 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572825606 /nfs/dbraw/zinc/82/56/06/572825606.db2.gz MBJQNGNTVWUXJF-NXEZZACHSA-N 1 0 166.268 0.740 10 30 ACEERO N#Cc1cnccc1[C@H]1C[NH2+]C[C@H]1C#N 238557876 572825699 /nfs/dbraw/zinc/82/56/99/572825699.db2.gz ZTHKNIXHXDCQDM-KOLCDFICSA-N 1 0 198.229 0.780 10 30 ACEERO C=CC[NH2+][C@H](C)C[C@H]1CCC(=O)N1 308141231 572825857 /nfs/dbraw/zinc/82/58/57/572825857.db2.gz LIBVYFDZJPXFDA-RKDXNWHRSA-N 1 0 182.267 0.819 10 30 ACEERO C#CCCC[N@H+]1C[C@@H](C)[C@@H](O)C1 306976766 572825862 /nfs/dbraw/zinc/82/58/62/572825862.db2.gz DLWZPCRFDYCBMU-ZJUUUORDSA-N 1 0 167.252 0.712 10 30 ACEERO C=CCC[C@H](CO)[NH2+]CC 306824282 572825890 /nfs/dbraw/zinc/82/58/90/572825890.db2.gz SSUVIELKVRBTBH-MRVPVSSYSA-N 1 0 143.230 0.923 10 30 ACEERO C=C1CN(C(C)=O)C[C@@H]2CCC[N@H+]12 306910848 572825917 /nfs/dbraw/zinc/82/59/17/572825917.db2.gz JJVZOEJVNQLKPX-JTQLQIEISA-N 1 0 180.251 0.827 10 30 ACEERO C[C@H]([NH2+]CC(C)(C)O)[C@@H](C)C#N 307950711 572825936 /nfs/dbraw/zinc/82/59/36/572825936.db2.gz 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NDGBMFNQOHUTNK-SECBINFHSA-N 1 0 168.240 0.253 10 30 ACEERO CCN(CCC#N)C(=O)[C@@H](C)C[NH2+]C 86067242 572856353 /nfs/dbraw/zinc/85/63/53/572856353.db2.gz VTDWRHYRFGXJJQ-VIFPVBQESA-N 1 0 197.282 0.604 10 30 ACEERO C[NH2+]C[C@H](C)C(=O)N[C@H](C)CC#N 86068603 572856470 /nfs/dbraw/zinc/85/64/70/572856470.db2.gz MABTYTURCKRQHL-JGVFFNPUSA-N 1 0 183.255 0.260 10 30 ACEERO C[NH2+]C[C@H](C)C(=O)N(C)C[C@@H](C)C#N 86067179 572856531 /nfs/dbraw/zinc/85/65/31/572856531.db2.gz OXGMSBGIQWMQAB-IUCAKERBSA-N 1 0 197.282 0.460 10 30 ACEERO C[NH2+]C[C@@H](C)C(=O)NC[C@H](C)C#N 86068767 572856537 /nfs/dbraw/zinc/85/65/37/572856537.db2.gz UWLPJJQNXJFDPH-HTQZYQBOSA-N 1 0 183.255 0.118 10 30 ACEERO C[C@H](C[NH+](C)C)OC(=O)CCS 307962219 572856707 /nfs/dbraw/zinc/85/67/07/572856707.db2.gz MXLPVQYTWORUIJ-SSDOTTSWSA-N 1 0 191.296 0.800 10 30 ACEERO C=CCN1C[C@H](C[NH2+]C)CC1=O 77262875 572856847 /nfs/dbraw/zinc/85/68/47/572856847.db2.gz YZPCNEDLJFZRIT-QMMMGPOBSA-N 1 0 168.240 0.240 10 30 ACEERO C[NH2+]C[C@@H](C)C(=O)NCCCC#N 86068761 572856923 /nfs/dbraw/zinc/85/69/23/572856923.db2.gz SUCBOTCCSVCZAJ-MRVPVSSYSA-N 1 0 183.255 0.262 10 30 ACEERO C[NH2+]C[C@@H](C)C(=O)N[C@H](C)CC#N 86068607 572857134 /nfs/dbraw/zinc/85/71/34/572857134.db2.gz MABTYTURCKRQHL-HTQZYQBOSA-N 1 0 183.255 0.260 10 30 ACEERO C[NH2+]C[C@H](C)C(=O)NCCCCC#N 86069637 572857195 /nfs/dbraw/zinc/85/71/95/572857195.db2.gz LABAGADERKFGFH-VIFPVBQESA-N 1 0 197.282 0.652 10 30 ACEERO C[NH2+]C[C@@H](C)C(=O)N(C)CCC#N 86065200 572857389 /nfs/dbraw/zinc/85/73/89/572857389.db2.gz QFEXIMSQZFFQFF-MRVPVSSYSA-N 1 0 183.255 0.214 10 30 ACEERO CCOCC[N@H+](C)CC[C@](C)(N)C#N 87978994 572857342 /nfs/dbraw/zinc/85/73/42/572857342.db2.gz PIIVMPOIKDYSRH-JTQLQIEISA-N 1 0 199.298 0.586 10 30 ACEERO C[NH2+]C[C@H](C)C(=O)NCCCC#N 86068759 572857429 /nfs/dbraw/zinc/85/74/29/572857429.db2.gz SUCBOTCCSVCZAJ-QMMMGPOBSA-N 1 0 183.255 0.262 10 30 ACEERO C=CCOC[C@@H](O)CSC(N)=[NH2+] 238596275 572857443 /nfs/dbraw/zinc/85/74/43/572857443.db2.gz ADFVSWXPMHJISZ-ZCFIWIBFSA-N 1 0 190.268 0.177 10 30 ACEERO C=C(C[NH3+])Cn1cc(OC)cn1 307962994 572857455 /nfs/dbraw/zinc/85/74/55/572857455.db2.gz NTMARNZBDRQAHF-UHFFFAOYSA-N 1 0 167.212 0.407 10 30 ACEERO C[NH2+]C[C@@H](C)C(=O)N[C@@H](C)CC#N 86068605 572857457 /nfs/dbraw/zinc/85/74/57/572857457.db2.gz MABTYTURCKRQHL-SFYZADRCSA-N 1 0 183.255 0.260 10 30 ACEERO CC[C@@H](CC#N)NC(=O)[C@@H](C)C[NH2+]C 86068771 572857471 /nfs/dbraw/zinc/85/74/71/572857471.db2.gz MMWMQOFXGHEIQV-IUCAKERBSA-N 1 0 197.282 0.650 10 30 ACEERO CC[C@H](CC#N)NC(=O)[C@H](C)C[NH2+]C 86068776 572857521 /nfs/dbraw/zinc/85/75/21/572857521.db2.gz MMWMQOFXGHEIQV-RKDXNWHRSA-N 1 0 197.282 0.650 10 30 ACEERO CC(C)(CO)[NH2+]CC1(C#N)CC1 307963113 572857530 /nfs/dbraw/zinc/85/75/30/572857530.db2.gz YWCRDLAIMNSWMC-UHFFFAOYSA-N 1 0 168.240 0.651 10 30 ACEERO CC#CCC[N@H+](C)[C@H](C)C(N)=O 307962992 572857714 /nfs/dbraw/zinc/85/77/14/572857714.db2.gz NTLZHHUFGZFTNM-MRVPVSSYSA-N 1 0 168.240 0.205 10 30 ACEERO C#CCC[N@H+]1C[C@@H](O)CC[C@H]1C 306990362 572861744 /nfs/dbraw/zinc/86/17/44/572861744.db2.gz TWTKXWXGRFILII-ZJUUUORDSA-N 1 0 167.252 0.855 10 30 ACEERO C[C@@H](C#N)OCC[NH2+]CCN(C)C 308147678 572857868 /nfs/dbraw/zinc/85/78/68/572857868.db2.gz OYQIACLROSEZRW-VIFPVBQESA-N 1 0 185.271 0.066 10 30 ACEERO C=CCCN(C)[C@H](C[NH3+])COC 307962720 572857945 /nfs/dbraw/zinc/85/79/45/572857945.db2.gz NLHZZNRTFVFVHS-SECBINFHSA-N 1 0 172.272 0.468 10 30 ACEERO C=CCOC[C@H](O)CSC(N)=[NH2+] 238596027 572858063 /nfs/dbraw/zinc/85/80/63/572858063.db2.gz ADFVSWXPMHJISZ-LURJTMIESA-N 1 0 190.268 0.177 10 30 ACEERO C=CCCN(C)[C@@H](C[NH3+])COC 307962721 572858250 /nfs/dbraw/zinc/85/82/50/572858250.db2.gz NLHZZNRTFVFVHS-VIFPVBQESA-N 1 0 172.272 0.468 10 30 ACEERO C[C@H](C#N)OCC[NH2+]CCN(C)C 308147677 572858402 /nfs/dbraw/zinc/85/84/02/572858402.db2.gz OYQIACLROSEZRW-SECBINFHSA-N 1 0 185.271 0.066 10 30 ACEERO N#CCCCNC(=O)[C@H]1C=C[C@@H]([NH3+])C1 86092366 572862545 /nfs/dbraw/zinc/86/25/45/572862545.db2.gz AVOYRTAOQLESIU-DTWKUNHWSA-N 1 0 193.250 0.310 10 30 ACEERO C=CC[NH2+]CC(=O)N[C@@H]1CC[C@@H]1C 308148266 572858749 /nfs/dbraw/zinc/85/87/49/572858749.db2.gz PIJXCUNWULGAFN-DTWKUNHWSA-N 1 0 182.267 0.677 10 30 ACEERO C#CCN(CC#C)[C@H]1CCCOC1 306929746 572863769 /nfs/dbraw/zinc/86/37/69/572863769.db2.gz AZLJDTGSNKOBBP-NSHDSACASA-N 1 0 177.247 0.734 10 30 ACEERO CC#CCC[N@H+](C)[C@@H](C)C(N)=O 307962993 572858799 /nfs/dbraw/zinc/85/87/99/572858799.db2.gz NTLZHHUFGZFTNM-QMMMGPOBSA-N 1 0 168.240 0.205 10 30 ACEERO C#CC[N@H+]1CC[C@@H](OCC=C)C1 307962667 572859040 /nfs/dbraw/zinc/85/90/40/572859040.db2.gz NFOBNRQEHZLGLT-SNVBAGLBSA-N 1 0 165.236 0.897 10 30 ACEERO C#CC[N@H+]1CC[C@H](OCC=C)C1 307962666 572859163 /nfs/dbraw/zinc/85/91/63/572859163.db2.gz NFOBNRQEHZLGLT-JTQLQIEISA-N 1 0 165.236 0.897 10 30 ACEERO Cc1[nH]c(CC[NH+](C)C)nc1C#N 77589046 572859184 /nfs/dbraw/zinc/85/91/84/572859184.db2.gz ZJAOXEFWTMETDX-UHFFFAOYSA-N 1 0 178.239 0.694 10 30 ACEERO C=CCCCNC(=O)[C@H]([NH3+])CC 307963003 572859368 /nfs/dbraw/zinc/85/93/68/572859368.db2.gz NUIGVIXQYHDQMX-MRVPVSSYSA-N 1 0 170.256 0.806 10 30 ACEERO CCOCC[N@H+](C)CC[C@@](C)(N)C#N 87978995 572859699 /nfs/dbraw/zinc/85/96/99/572859699.db2.gz PIIVMPOIKDYSRH-SNVBAGLBSA-N 1 0 199.298 0.586 10 30 ACEERO C#CCOC(=O)N[C@@H]1CCC[C@H]([NH3+])C1 306987870 572859847 /nfs/dbraw/zinc/85/98/47/572859847.db2.gz ZMVVLOHOVIRILU-DTWKUNHWSA-N 1 0 196.250 0.616 10 30 ACEERO C=CC[NH2+]CC(=O)N[C@H]1CC[C@H]1C 308148265 572859879 /nfs/dbraw/zinc/85/98/79/572859879.db2.gz PIJXCUNWULGAFN-BDAKNGLRSA-N 1 0 182.267 0.677 10 30 ACEERO CCCC[N@@H+](CC=O)CCO 50145077 572859935 /nfs/dbraw/zinc/85/99/35/572859935.db2.gz ZSCZXQPFFLSTFE-UHFFFAOYSA-N 1 0 159.229 0.280 10 30 ACEERO C#CCCN[C@H]1CCC[NH2+][C@@H]1C 306906141 572860148 /nfs/dbraw/zinc/86/01/48/572860148.db2.gz MBJQNGNTVWUXJF-ZJUUUORDSA-N 1 0 166.268 0.740 10 30 ACEERO C#CCNC(=O)C[C@H](CC)C[NH3+] 87983052 572860472 /nfs/dbraw/zinc/86/04/72/572860472.db2.gz CMUFRHOBEOUHMD-QMMMGPOBSA-N 1 0 168.240 0.111 10 30 ACEERO C=C(C[NH3+])C[C@]([NH3+])(CF)CC(=O)[O-] 238600441 572860531 /nfs/dbraw/zinc/86/05/31/572860531.db2.gz XNYIDGXQOHMZKW-MRVPVSSYSA-N 1 0 190.218 0.033 10 30 ACEERO N#CCN(C(=O)C[NH3+])C1CCCC1 238601652 572860749 /nfs/dbraw/zinc/86/07/49/572860749.db2.gz YWVSAJNHXLOKFP-UHFFFAOYSA-N 1 0 181.239 0.240 10 30 ACEERO CC#CC[C@@H]([NH3+])Cn1ccnc1C 307089985 572860775 /nfs/dbraw/zinc/86/07/75/572860775.db2.gz VTMBKZANPGJWEH-SNVBAGLBSA-N 1 0 177.251 0.932 10 30 ACEERO CC[C@H](C[NH3+])CC(=O)NCCC#N 87983192 572860791 /nfs/dbraw/zinc/86/07/91/572860791.db2.gz LWTFRSAYLVCGBR-QMMMGPOBSA-N 1 0 183.255 0.391 10 30 ACEERO C=CC[NH2+]CC(=O)N[C@@H]1CC[C@H]1C 308148269 572860863 /nfs/dbraw/zinc/86/08/63/572860863.db2.gz PIJXCUNWULGAFN-RKDXNWHRSA-N 1 0 182.267 0.677 10 30 ACEERO C[C@H](C[NH3+])CC(=O)N(C)CCC#N 87983090 572861032 /nfs/dbraw/zinc/86/10/32/572861032.db2.gz UJGUVFLUSALVCR-QMMMGPOBSA-N 1 0 183.255 0.343 10 30 ACEERO C=C[C@H](C)[N@@H+]1CC[C@H](C(N)=O)C1 307080187 572861033 /nfs/dbraw/zinc/86/10/33/572861033.db2.gz IHAJGTJPUSBVIS-YUMQZZPRSA-N 1 0 168.240 0.368 10 30 ACEERO C[C@@H](C[NH3+])CC(=O)NCCC#N 87983195 572861059 /nfs/dbraw/zinc/86/10/59/572861059.db2.gz JHNNERVLAKQKRC-SSDOTTSWSA-N 1 0 169.228 0.001 10 30 ACEERO CC#CC(=O)NCC[C@@H]1CC[C@H]([NH3+])C1 307040785 572861256 /nfs/dbraw/zinc/86/12/56/572861256.db2.gz QYCKJUPDWSUYAR-UWVGGRQHSA-N 1 0 194.278 0.643 10 30 ACEERO C#CC[NH2+]CC1(OC)CCC1 234616261 572861544 /nfs/dbraw/zinc/86/15/44/572861544.db2.gz DRCXAAJOSISNFY-UHFFFAOYSA-N 1 0 153.225 0.778 10 30 ACEERO N#CCCCNC(=O)[C@@H]1C=C[C@H]([NH3+])C1 86092355 572861645 /nfs/dbraw/zinc/86/16/45/572861645.db2.gz AVOYRTAOQLESIU-BDAKNGLRSA-N 1 0 193.250 0.310 10 30 ACEERO C=C(C[NH3+])C[C@@]([NH3+])(CF)CC(=O)[O-] 238600385 572861731 /nfs/dbraw/zinc/86/17/31/572861731.db2.gz XNYIDGXQOHMZKW-QMMMGPOBSA-N 1 0 190.218 0.033 10 30 ACEERO CN(CCC#N)C(=O)[C@@H]1C=C[C@H]([NH3+])C1 86089739 572861757 /nfs/dbraw/zinc/86/17/57/572861757.db2.gz NSAYYBQVZMFWCZ-BDAKNGLRSA-N 1 0 193.250 0.262 10 30 ACEERO N#CCCCNC(=O)[C@@H]1C=C[C@@H]([NH3+])C1 86092361 572861867 /nfs/dbraw/zinc/86/18/67/572861867.db2.gz AVOYRTAOQLESIU-RKDXNWHRSA-N 1 0 193.250 0.310 10 30 ACEERO C[C@@H](C[NH3+])CC(=O)N(C)CCC#N 87983091 572862069 /nfs/dbraw/zinc/86/20/69/572862069.db2.gz UJGUVFLUSALVCR-MRVPVSSYSA-N 1 0 183.255 0.343 10 30 ACEERO C#CCNC(=O)C[C@@H](CC)C[NH3+] 87983053 572862107 /nfs/dbraw/zinc/86/21/07/572862107.db2.gz CMUFRHOBEOUHMD-MRVPVSSYSA-N 1 0 168.240 0.111 10 30 ACEERO C[C@H](C[NH3+])CC(=O)NCCC#N 87983194 572862205 /nfs/dbraw/zinc/86/22/05/572862205.db2.gz JHNNERVLAKQKRC-ZETCQYMHSA-N 1 0 169.228 0.001 10 30 ACEERO C=C[C@@H](C)[N@H+](C)CCN(C)C(C)=O 308154224 572862244 /nfs/dbraw/zinc/86/22/44/572862244.db2.gz QIACNXCGCOPWSY-SECBINFHSA-N 1 0 184.283 0.971 10 30 ACEERO CC[C@H](C[NH3+])CC(=O)N(C)CCC#N 87983088 572862347 /nfs/dbraw/zinc/86/23/47/572862347.db2.gz YHEAYEAGABMHQD-VIFPVBQESA-N 1 0 197.282 0.733 10 30 ACEERO CN(CCC#N)C(=O)[C@H]1C=C[C@H]([NH3+])C1 86089737 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GDUWSZZJUDEVNV-UHFFFAOYSA-N 1 0 187.283 0.914 10 30 ACEERO C[C@@H](CC#N)[NH2+]CCC(=O)NC1CC1 86275879 572904444 /nfs/dbraw/zinc/90/44/44/572904444.db2.gz WVIGCDYGKYJEGV-QMMMGPOBSA-N 1 0 195.266 0.547 10 30 ACEERO CC[N@H+](C[C@H]1CO1)CC(C)(C)O 86273639 572904578 /nfs/dbraw/zinc/90/45/78/572904578.db2.gz SBGBYNXTSGQEGB-QMMMGPOBSA-N 1 0 173.256 0.478 10 30 ACEERO C=CCO[C@@H](C)C[NH2+][C@H](C)C(N)=O 308180382 572904669 /nfs/dbraw/zinc/90/46/69/572904669.db2.gz GXWBYLYMSNNVQB-JGVFFNPUSA-N 1 0 186.255 0.041 10 30 ACEERO C=CC[N@@H+](CC)[C@H]1COC[C@H]1O 307959613 572904788 /nfs/dbraw/zinc/90/47/88/572904788.db2.gz VDGRJIQNEQTUMU-DTWKUNHWSA-N 1 0 171.240 0.254 10 30 ACEERO C#CCC[NH2+]CCCC(=O)NC1CC1 86275928 572904878 /nfs/dbraw/zinc/90/48/78/572904878.db2.gz KYYKPKDRRPESNF-UHFFFAOYSA-N 1 0 194.278 0.658 10 30 ACEERO C[N@H+](CCC=O)CC(C)(C)O 86274289 572905041 /nfs/dbraw/zinc/90/50/41/572905041.db2.gz MSGMYCMVRDCAHE-UHFFFAOYSA-N 1 0 159.229 0.278 10 30 ACEERO N#CCCC[NH2+]CCC(=O)NC1CC1 86275896 572905054 /nfs/dbraw/zinc/90/50/54/572905054.db2.gz VTTGOFFVTKSZTQ-UHFFFAOYSA-N 1 0 195.266 0.548 10 30 ACEERO N#Cc1cc(C(N)=[NH2+])ccc1F 75847302 572905455 /nfs/dbraw/zinc/90/54/55/572905455.db2.gz PVZSELFXNQLKOG-UHFFFAOYSA-N 1 0 163.155 0.981 10 30 ACEERO C#CCCC(=O)N[C@]1(C)CC[NH2+]C1 235396797 572905472 /nfs/dbraw/zinc/90/54/72/572905472.db2.gz VNIJYYIGMKBUDU-SNVBAGLBSA-N 1 0 180.251 0.268 10 30 ACEERO CC#CC[NH2+]CCCC(=O)NC1CC1 86275993 572905666 /nfs/dbraw/zinc/90/56/66/572905666.db2.gz XEPZOCAGIFMHKI-UHFFFAOYSA-N 1 0 194.278 0.658 10 30 ACEERO C#CC[NH2+]CCCC(=O)NC1CC1 86275788 572905682 /nfs/dbraw/zinc/90/56/82/572905682.db2.gz KVRWVILMGKZRBX-UHFFFAOYSA-N 1 0 180.251 0.268 10 30 ACEERO OC[C@H]1CCCC[N@@H+]1CC[C@H]1CO1 308178567 572905699 /nfs/dbraw/zinc/90/56/99/572905699.db2.gz BPGGZTSMCSEYJU-ZJUUUORDSA-N 1 0 185.267 0.622 10 30 ACEERO C#CC[C@H](C)[NH2+]CCCCC(N)=O 308183540 572906100 /nfs/dbraw/zinc/90/61/00/572906100.db2.gz IKKYPGIKFXIYDM-VIFPVBQESA-N 1 0 182.267 0.643 10 30 ACEERO Cn1c(C[NH3+])nc2cc(C#N)ccc21 75844870 572906300 /nfs/dbraw/zinc/90/63/00/572906300.db2.gz JMKDSQUULREMKS-UHFFFAOYSA-N 1 0 186.218 0.904 10 30 ACEERO CC[C@H](CC#N)NC(=O)/C=C/C[NH3+] 308183790 572906360 /nfs/dbraw/zinc/90/63/60/572906360.db2.gz DRCNVAQOBZCEST-MPJRPATESA-N 1 0 181.239 0.310 10 30 ACEERO C#CC[NH2+][C@H](C)[C@@H](C)C(=O)OC 86296794 572906428 /nfs/dbraw/zinc/90/64/28/572906428.db2.gz RQHHDZOJOJPEJG-HTQZYQBOSA-N 1 0 169.224 0.407 10 30 ACEERO N#Cc1ccc(F)c(C(N)=[NH2+])c1 75847301 572906490 /nfs/dbraw/zinc/90/64/90/572906490.db2.gz XJBQFVXNZQRPKG-UHFFFAOYSA-N 1 0 163.155 0.981 10 30 ACEERO CC[NH+]1CCC(O)(CCC=O)CC1 308180930 572906553 /nfs/dbraw/zinc/90/65/53/572906553.db2.gz HGRJHSFIGRCKMT-UHFFFAOYSA-N 1 0 185.267 0.812 10 30 ACEERO C=CC[NH2+][C@@H](C)[C@@H](C)C(=O)OC 86296826 572906746 /nfs/dbraw/zinc/90/67/46/572906746.db2.gz UHZJPPGLQNEQPM-SFYZADRCSA-N 1 0 171.240 0.960 10 30 ACEERO N#CCCCC[NH2+]CCN 50523717 572906921 /nfs/dbraw/zinc/90/69/21/572906921.db2.gz NRRJSGMAHHFMRC-UHFFFAOYSA-N 1 0 141.218 0.229 10 30 ACEERO C[NH+]=C(NCCSC)NC1CC1 308180738 572907048 /nfs/dbraw/zinc/90/70/48/572907048.db2.gz GEECVDCPKSLJFE-UHFFFAOYSA-N 1 0 187.312 0.677 10 30 ACEERO C=CCO[C@H](C)C[NH2+][C@@H](C)C(N)=O 308180384 572907057 /nfs/dbraw/zinc/90/70/57/572907057.db2.gz GXWBYLYMSNNVQB-SFYZADRCSA-N 1 0 186.255 0.041 10 30 ACEERO C=CCn1nnnc1C[C@@H]1CCC[NH2+]1 308180633 572907083 /nfs/dbraw/zinc/90/70/83/572907083.db2.gz PHWYRPFCTMDDLR-QMMMGPOBSA-N 1 0 193.254 0.154 10 30 ACEERO C=C(C[NH2+]C)CN1C[C@@H](C)OC[C@H]1C 299966980 572907121 /nfs/dbraw/zinc/90/71/21/572907121.db2.gz HTLQDLVCGIFFRT-GHMZBOCLSA-N 1 0 198.310 0.871 10 30 ACEERO C=CCn1nnnc1C[C@H]1CCC[NH2+]1 308180631 572907182 /nfs/dbraw/zinc/90/71/82/572907182.db2.gz PHWYRPFCTMDDLR-MRVPVSSYSA-N 1 0 193.254 0.154 10 30 ACEERO C=C[C@@H](CO)[NH2+]CC[C@@H]1CCOC1 308183222 572907234 /nfs/dbraw/zinc/90/72/34/572907234.db2.gz HRUGRTQKHMRHFK-ZJUUUORDSA-N 1 0 185.267 0.550 10 30 ACEERO CCCNC(NCC1CC1)=[NH+]C 308181102 572907277 /nfs/dbraw/zinc/90/72/77/572907277.db2.gz GKNVXVROWGWHAI-UHFFFAOYSA-N 1 0 169.272 0.971 10 30 ACEERO C#CCCNC(=O)C(C)(C)CC[NH3+] 308183467 572907284 /nfs/dbraw/zinc/90/72/84/572907284.db2.gz IHUUQOKSPKVWNF-UHFFFAOYSA-N 1 0 182.267 0.501 10 30 ACEERO N#Cc1ncccc1[C@@H]([NH3+])CCCO 713774266 572907285 /nfs/dbraw/zinc/90/72/85/572907285.db2.gz WYIVYOQWFUQWSP-VIFPVBQESA-N 1 0 191.234 0.726 10 30 ACEERO C=CCO[C@@H](C)C[NH2+]C[C@H](C)CO 308185286 572910558 /nfs/dbraw/zinc/91/05/58/572910558.db2.gz JGUWVQFFDBGAGQ-UWVGGRQHSA-N 1 0 187.283 0.796 10 30 ACEERO C#CC[NH2+][C@H](C)[C@H](C)C(=O)OC 86296791 572907472 /nfs/dbraw/zinc/90/74/72/572907472.db2.gz RQHHDZOJOJPEJG-JGVFFNPUSA-N 1 0 169.224 0.407 10 30 ACEERO CN(C)c1ccc(C(N)=[NH+]N)c(F)c1 75851353 572907506 /nfs/dbraw/zinc/90/75/06/572907506.db2.gz UZMSUMSTHSRNIV-UHFFFAOYSA-N 1 0 196.229 0.471 10 30 ACEERO CN(C)c1ccccc1C(N)=[NH+]N 75851375 572907551 /nfs/dbraw/zinc/90/75/51/572907551.db2.gz VFPVVOXLDYFAFY-UHFFFAOYSA-N 1 0 178.239 0.332 10 30 ACEERO N#CCCCCNC(=O)/C=C/C[NH3+] 308183034 572907616 /nfs/dbraw/zinc/90/76/16/572907616.db2.gz DPSLUZHNWMHBOW-SNAWJCMRSA-N 1 0 181.239 0.311 10 30 ACEERO CC[C@H](CC#N)NC(=O)/C=C\C[NH3+] 308183830 572907641 /nfs/dbraw/zinc/90/76/41/572907641.db2.gz DRCNVAQOBZCEST-TUUFMJSCSA-N 1 0 181.239 0.310 10 30 ACEERO C=C(C[NH2+]C)CN1C[C@H](C)OC[C@H]1C 299966982 572907646 /nfs/dbraw/zinc/90/76/46/572907646.db2.gz HTLQDLVCGIFFRT-MNOVXSKESA-N 1 0 198.310 0.871 10 30 ACEERO CC[C@@H](CC#N)NC(=O)/C=C\C[NH3+] 308183847 572907678 /nfs/dbraw/zinc/90/76/78/572907678.db2.gz DRCNVAQOBZCEST-VEMNSZJBSA-N 1 0 181.239 0.310 10 30 ACEERO Cc1ccc(N)c(C(N)=[NH+]N)c1 75851365 572907751 /nfs/dbraw/zinc/90/77/51/572907751.db2.gz NIXGSNZXAJMYAM-UHFFFAOYSA-N 1 0 164.212 0.156 10 30 ACEERO C=CC[NH2+][C@H](C)[C@H](C)C(=O)OC 86296819 572907798 /nfs/dbraw/zinc/90/77/98/572907798.db2.gz UHZJPPGLQNEQPM-JGVFFNPUSA-N 1 0 171.240 0.960 10 30 ACEERO Cc1ccc(O)c(C(N)=[NH+]N)c1 75851368 572907801 /nfs/dbraw/zinc/90/78/01/572907801.db2.gz ZRFHJYSPZWRDRD-UHFFFAOYSA-N 1 0 165.196 0.280 10 30 ACEERO CC[C@@H](CC#N)NCC[NH3+] 50523264 572907931 /nfs/dbraw/zinc/90/79/31/572907931.db2.gz VAHNSULUQCJDKH-ZETCQYMHSA-N 1 0 141.218 0.227 10 30 ACEERO C#CC[NH2+][C@@H](C)[C@H](C)C(=O)OC 86296799 572908001 /nfs/dbraw/zinc/90/80/01/572908001.db2.gz RQHHDZOJOJPEJG-YUMQZZPRSA-N 1 0 169.224 0.407 10 30 ACEERO CC[C@H](CC#N)NCC[NH3+] 50523266 572908211 /nfs/dbraw/zinc/90/82/11/572908211.db2.gz VAHNSULUQCJDKH-SSDOTTSWSA-N 1 0 141.218 0.227 10 30 ACEERO C[NH+]=C(NCCOC)NC(C)C 308185016 572908236 /nfs/dbraw/zinc/90/82/36/572908236.db2.gz IORUTSDLJRBXDC-UHFFFAOYSA-N 1 0 173.260 0.206 10 30 ACEERO C#CC[NH2+][C@@H](C)[C@@H](C)C(=O)OC 86296801 572908240 /nfs/dbraw/zinc/90/82/40/572908240.db2.gz RQHHDZOJOJPEJG-SFYZADRCSA-N 1 0 169.224 0.407 10 30 ACEERO C=CC[NH2+][C@H](C)[C@@H](C)C(=O)OC 86296822 572908399 /nfs/dbraw/zinc/90/83/99/572908399.db2.gz UHZJPPGLQNEQPM-HTQZYQBOSA-N 1 0 171.240 0.960 10 30 ACEERO Cn1ncc(C#N)c1[C@@H]1CCC[NH2+]1 75868448 572908467 /nfs/dbraw/zinc/90/84/67/572908467.db2.gz OOIJFTJVBHDYPR-QMMMGPOBSA-N 1 0 176.223 0.716 10 30 ACEERO CC(C)N(CCC#N)C1=[NH+]CCN1 308184449 572908493 /nfs/dbraw/zinc/90/84/93/572908493.db2.gz DTYZWRPEYGRFSN-UHFFFAOYSA-N 1 0 180.255 0.570 10 30 ACEERO Cc1ccc(N)cc1C(N)=[NH+]N 75851366 572908575 /nfs/dbraw/zinc/90/85/75/572908575.db2.gz VWMKGLSAAMWJIH-UHFFFAOYSA-N 1 0 164.212 0.156 10 30 ACEERO C#CCN(CC=C)CC[NH2+]CC=C 308185201 572908607 /nfs/dbraw/zinc/90/86/07/572908607.db2.gz FLNNHXZEWJFZNV-UHFFFAOYSA-N 1 0 178.279 0.883 10 30 ACEERO CC(=O)c1cc(F)cc(C(N)=[NH+]N)c1 75851422 572908681 /nfs/dbraw/zinc/90/86/81/572908681.db2.gz DMPNWGRBDBWRGO-UHFFFAOYSA-N 1 0 195.197 0.607 10 30 ACEERO CN(C)c1ccc(C(N)=[NH+]N)cc1F 75851352 572908721 /nfs/dbraw/zinc/90/87/21/572908721.db2.gz UEALVGCJEZMHCN-UHFFFAOYSA-N 1 0 196.229 0.471 10 30 ACEERO C#CCC[NH2+][C@H](C)[C@H](C)C(=O)OC 86301954 572908838 /nfs/dbraw/zinc/90/88/38/572908838.db2.gz WVNZNTGHOVPMII-DTWKUNHWSA-N 1 0 183.251 0.797 10 30 ACEERO N[NH+]=C(N)c1ccc2c(c1)CCN2 75851374 572908839 /nfs/dbraw/zinc/90/88/39/572908839.db2.gz AMGDORHANHCZSV-UHFFFAOYSA-N 1 0 176.223 0.234 10 30 ACEERO C#CCC[NH2+][C@H](C)[C@@H](C)C(=O)OC 86301956 572909352 /nfs/dbraw/zinc/90/93/52/572909352.db2.gz WVNZNTGHOVPMII-RKDXNWHRSA-N 1 0 183.251 0.797 10 30 ACEERO C=CCOCC[NH+]1CCC([NH3+])CC1 308184957 572909482 /nfs/dbraw/zinc/90/94/82/572909482.db2.gz JBXCRZIGHDBTPS-UHFFFAOYSA-N 1 0 184.283 0.612 10 30 ACEERO N[NH+]=C(N)c1ccc2c(c1)CCCN2 75851388 572909565 /nfs/dbraw/zinc/90/95/65/572909565.db2.gz IPMPSDCBXAIGRK-UHFFFAOYSA-N 1 0 190.250 0.624 10 30 ACEERO Cn1ccc2cc(C(N)=[NH+]N)ccc21 75851386 572909820 /nfs/dbraw/zinc/90/98/20/572909820.db2.gz YKHPLMTXBPIKAU-UHFFFAOYSA-N 1 0 188.234 0.757 10 30 ACEERO C=CCC[NH2+]CC(C)(C)OCCO 308185074 572909924 /nfs/dbraw/zinc/90/99/24/572909924.db2.gz FDEYTBSQZITGFO-UHFFFAOYSA-N 1 0 187.283 0.940 10 30 ACEERO C=CCC[N@H+]1CCOC[C@@H]1CCO 308184929 572909929 /nfs/dbraw/zinc/90/99/29/572909929.db2.gz IMGZNGDQNZIIGQ-JTQLQIEISA-N 1 0 185.267 0.646 10 30 ACEERO C=CCC[N@H+]1CCOC[C@H]1CCO 308184930 572909970 /nfs/dbraw/zinc/90/99/70/572909970.db2.gz IMGZNGDQNZIIGQ-SNVBAGLBSA-N 1 0 185.267 0.646 10 30 ACEERO Cn1ncc(C#N)c1[C@H]1CCC[NH2+]1 75868449 572910184 /nfs/dbraw/zinc/91/01/84/572910184.db2.gz OOIJFTJVBHDYPR-MRVPVSSYSA-N 1 0 176.223 0.716 10 30 ACEERO C#CCC[NH2+][C@@H](C)[C@H](C)C(=O)OC 86301958 572910321 /nfs/dbraw/zinc/91/03/21/572910321.db2.gz WVNZNTGHOVPMII-IUCAKERBSA-N 1 0 183.251 0.797 10 30 ACEERO C#CCC[NH2+][C@@H](C)[C@@H](C)C(=O)OC 86301960 572910311 /nfs/dbraw/zinc/91/03/11/572910311.db2.gz WVNZNTGHOVPMII-BDAKNGLRSA-N 1 0 183.251 0.797 10 30 ACEERO C=CCO[C@H](C)C[NH2+]C[C@@H](C)CO 308185285 572911253 /nfs/dbraw/zinc/91/12/53/572911253.db2.gz JGUWVQFFDBGAGQ-NXEZZACHSA-N 1 0 187.283 0.796 10 30 ACEERO C=CCO[C@H](C)C[NH2+]C[C@H](C)CO 308185287 572911462 /nfs/dbraw/zinc/91/14/62/572911462.db2.gz JGUWVQFFDBGAGQ-VHSXEESVSA-N 1 0 187.283 0.796 10 30 ACEERO C#CCON[C@@H]1CCC[C@@H]1C[NH3+] 307996623 572911507 /nfs/dbraw/zinc/91/15/07/572911507.db2.gz WPHIAJWIVBNWED-RKDXNWHRSA-N 1 0 168.240 0.268 10 30 ACEERO C[C@H](C#N)CN(C)C(=O)/C=C/C[NH3+] 308182138 572911556 /nfs/dbraw/zinc/91/15/56/572911556.db2.gz CUZFPAXLBQXCLS-MPJRPATESA-N 1 0 181.239 0.119 10 30 ACEERO Nc1ccc(C=[NH+]NC2CC2)cn1 308182652 572911706 /nfs/dbraw/zinc/91/17/06/572911706.db2.gz HKDAGCGBFAACEU-UHFFFAOYSA-N 1 0 176.223 0.750 10 30 ACEERO C#CCCC(=O)N1C[C@H](C)C[C@@H]([NH3+])C1 235400234 572911835 /nfs/dbraw/zinc/91/18/35/572911835.db2.gz IRYBYBMVUXEYDL-NXEZZACHSA-N 1 0 194.278 0.596 10 30 ACEERO C=CCC(=O)NC[C@@H](C)[NH2+]C 307917165 572911951 /nfs/dbraw/zinc/91/19/51/572911951.db2.gz BPSWMUQSWJQFFF-SSDOTTSWSA-N 1 0 156.229 0.287 10 30 ACEERO C=CCCc1nc(CC[NH3+])no1 308182601 572912017 /nfs/dbraw/zinc/91/20/17/572912017.db2.gz HFBUITBCXYSQMM-UHFFFAOYSA-N 1 0 167.212 0.689 10 30 ACEERO C=CCNC(=O)C1([NH2+]C)CCCC1 308187751 572913605 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1 0 167.256 0.971 10 30 ACEERO C=CCN1C(N)=[NH+]C[C@@]1(CC)COC 86473462 572945048 /nfs/dbraw/zinc/94/50/48/572945048.db2.gz YBIJELHHQINETF-JTQLQIEISA-N 1 0 197.282 0.598 10 30 ACEERO C#CCN(CCC)C(=O)/C=C/C[NH3+] 308211846 572945159 /nfs/dbraw/zinc/94/51/59/572945159.db2.gz WUPMEHLHDBSNIJ-AATRIKPKSA-N 1 0 180.251 0.373 10 30 ACEERO C=CCOCCC[N@H+]1CC[C@@H](O)C1 308189982 572945221 /nfs/dbraw/zinc/94/52/21/572945221.db2.gz NASDJYWONLGFGK-SNVBAGLBSA-N 1 0 185.267 0.646 10 30 ACEERO CC(C)C[C@H](C[NH3+])C(=O)[C@]1(C)CO1 308211434 572945230 /nfs/dbraw/zinc/94/52/30/572945230.db2.gz LEOYCXFPUIQMGW-SCZZXKLOSA-N 1 0 185.267 0.965 10 30 ACEERO C[N@H+](CC=NO)CC1CCOCC1 714614256 572945297 /nfs/dbraw/zinc/94/52/97/572945297.db2.gz AHEZTOCPYJZQMT-UHFFFAOYSA-N 1 0 186.255 0.805 10 30 ACEERO CCC[NH2+]Cc1nccn1CC#N 51005324 572945395 /nfs/dbraw/zinc/94/53/95/572945395.db2.gz OQIZGEZPVLWEBZ-UHFFFAOYSA-N 1 0 178.239 0.906 10 30 ACEERO C#CCNC(=O)CC1(C[NH3+])CCC1 88050160 572945488 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LCBJJBDAHWQXJS-ZJUUUORDSA-N 1 0 194.278 0.643 10 30 ACEERO CC[N@H+](CC[C@H](N)C#N)[C@@H]1CCOC1 308476216 573017009 /nfs/dbraw/zinc/01/70/09/573017009.db2.gz JPCHGHMLSXGERV-VHSXEESVSA-N 1 0 197.282 0.338 10 30 ACEERO C#CCCCNC(=O)[C@H](F)C1C[NH2+]C1 308480138 573017570 /nfs/dbraw/zinc/01/75/70/573017570.db2.gz LBNSQARQUKZBMB-SECBINFHSA-N 1 0 198.241 0.074 10 30 ACEERO Cn1ccc([C@H](C#N)C[NH3+])c1 259595576 573017113 /nfs/dbraw/zinc/01/71/13/573017113.db2.gz CJSAPRIWDCEGBH-QMMMGPOBSA-N 1 0 149.197 0.591 10 30 ACEERO [NH3+]CC#CCc1ccc(O)cc1 258223868 573017216 /nfs/dbraw/zinc/01/72/16/573017216.db2.gz PARUEGMHHDCXEX-UHFFFAOYSA-N 1 0 161.204 0.897 10 30 ACEERO CC(C)[C@@H]1[C@@H]([NH3+])[C@H](CC#N)CN1C 259596102 573017686 /nfs/dbraw/zinc/01/76/86/573017686.db2.gz FAOMOOSABQWFMK-KXUCPTDWSA-N 1 0 181.283 0.814 10 30 ACEERO C=C1CCN(C(=O)[C@@H]2C[C@H]2C[NH3+])CC1 715116732 573017945 /nfs/dbraw/zinc/01/79/45/573017945.db2.gz REXXJTDMKNLWCD-VHSXEESVSA-N 1 0 194.278 0.760 10 30 ACEERO 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MKEJNSJAMDPXBJ-YUMQZZPRSA-N 1 0 185.271 0.824 10 30 ACEERO CCNC(=[NH+]N)[C@H]1CC[C@@H](C)O1 88142833 573083000 /nfs/dbraw/zinc/08/30/00/573083000.db2.gz USYDFTBPDHGLEI-RNFRBKRXSA-N 1 0 171.244 0.436 10 30 ACEERO C#CC[NH2+]CCc1noc(C2CC2)n1 308497699 573083092 /nfs/dbraw/zinc/08/30/92/573083092.db2.gz DWNODQLTJAIGKB-UHFFFAOYSA-N 1 0 191.234 0.712 10 30 ACEERO CC(C)NC(=[NH+]N)[C@@H]1CC[C@@H](C)O1 88142840 573083167 /nfs/dbraw/zinc/08/31/67/573083167.db2.gz MKEJNSJAMDPXBJ-SFYZADRCSA-N 1 0 185.271 0.824 10 30 ACEERO CN/C=C/C=C/C=[NH+]/C 104620396 573083297 /nfs/dbraw/zinc/08/32/97/573083297.db2.gz ZVTPDRXSFHAHQO-GJOOXVBWSA-N 1 0 124.187 0.976 10 30 ACEERO CNC(=[NH+]N)[C@H]1CC[C@@H](C)O1 88142826 573083602 /nfs/dbraw/zinc/08/36/02/573083602.db2.gz ARVVTUYPOUJGCS-PHDIDXHHSA-N 1 0 157.217 0.046 10 30 ACEERO C=C(Cl)[C@H](O)C[NH2+]CC 104622361 573085249 /nfs/dbraw/zinc/08/52/49/573085249.db2.gz UCVVAAQDLNROLE-ZCFIWIBFSA-N 1 0 149.621 0.709 10 30 ACEERO CCCNC(=[NH+]N)[C@H]1CC[C@@H](C)O1 88142837 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184.239 0.056 10 30 ACEERO C[NH2+]C[C@H](S)CS 104623323 573085222 /nfs/dbraw/zinc/08/52/22/573085222.db2.gz JUYGOHQCPJUIND-BYPYZUCNSA-N 1 0 137.273 0.434 10 30 ACEERO C[C@@H]([NH3+])Cc1cccn1CC#N 85586885 573085327 /nfs/dbraw/zinc/08/53/27/573085327.db2.gz YKJVHBALBOSRMH-MRVPVSSYSA-N 1 0 163.224 0.901 10 30 ACEERO C[C@@H]1CC[C@@H](C(NC2CC2)=[NH+]N)O1 88142844 573085468 /nfs/dbraw/zinc/08/54/68/573085468.db2.gz JFWXETFAOCEMCG-SVRRBLITSA-N 1 0 183.255 0.578 10 30 ACEERO CNC(=[NH+]N)[C@@H]1CC[C@H](C)O1 88142829 573085650 /nfs/dbraw/zinc/08/56/50/573085650.db2.gz ARVVTUYPOUJGCS-WDSKDSINSA-N 1 0 157.217 0.046 10 30 ACEERO C#CCNC(=O)CC[NH2+]CCC(C)C 308497227 573085894 /nfs/dbraw/zinc/08/58/94/573085894.db2.gz DSDMKNFHBBJONK-UHFFFAOYSA-N 1 0 196.294 0.762 10 30 ACEERO C=CC#C[C@@](C)(O)[C@@H](C)[NH2+]CC 238272533 573085950 /nfs/dbraw/zinc/08/59/50/573085950.db2.gz HCJQKCBDAUEYNB-NXEZZACHSA-N 1 0 167.252 0.925 10 30 ACEERO CCCNC(=[NH+]N)[C@@H]1CC[C@H](C)O1 88142834 573085983 /nfs/dbraw/zinc/08/59/83/573085983.db2.gz QQFWDYVECSIDTR-YUMQZZPRSA-N 1 0 185.271 0.826 10 30 ACEERO C=CCN(CC1CC1)C(=O)[C@@H](C)[NH3+] 308497217 573086000 /nfs/dbraw/zinc/08/60/00/573086000.db2.gz DRMPGVLECIZFBA-MRVPVSSYSA-N 1 0 182.267 0.758 10 30 ACEERO O=CC[C@@H]1CCC[NH2+]CC1 258477575 573086061 /nfs/dbraw/zinc/08/60/61/573086061.db2.gz IWUUJOSPOBCCPQ-MRVPVSSYSA-N 1 0 141.214 0.965 10 30 ACEERO C[C@H](C#N)C[NH2+][C@@H]1CCC(=O)NC1 82515936 573086107 /nfs/dbraw/zinc/08/61/07/573086107.db2.gz TXDRXGUCPWZAGC-HTQZYQBOSA-N 1 0 181.239 0.014 10 30 ACEERO CC(C)(O)C[NH2+]CCS 104621146 573086359 /nfs/dbraw/zinc/08/63/59/573086359.db2.gz WEWNBLROLCVLNU-UHFFFAOYSA-N 1 0 149.259 0.277 10 30 ACEERO C=C[C@H](C)C[N@@H+](C)CCC(=O)NC 308497421 573086489 /nfs/dbraw/zinc/08/64/89/573086489.db2.gz UPHFEZJOYFHNMY-VIFPVBQESA-N 1 0 184.283 0.876 10 30 ACEERO CCNC(=[NH+]N)[C@@H]1CC[C@H](C)O1 88142830 573086600 /nfs/dbraw/zinc/08/66/00/573086600.db2.gz USYDFTBPDHGLEI-BQBZGAKWSA-N 1 0 171.244 0.436 10 30 ACEERO C[C@@H]1CC[C@H](C(NC2CC2)=[NH+]N)O1 88142842 573086684 /nfs/dbraw/zinc/08/66/84/573086684.db2.gz JFWXETFAOCEMCG-HTRCEHHLSA-N 1 0 183.255 0.578 10 30 ACEERO C#C[C@H](CC)NC(=O)[C@@H]([NH3+])CC1CC1 308497370 573086723 /nfs/dbraw/zinc/08/67/23/573086723.db2.gz UFUFDEDRZQWPQQ-ZJUUUORDSA-N 1 0 194.278 0.642 10 30 ACEERO N#CCn1ccc(CC[NH3+])c1 85586283 573086739 /nfs/dbraw/zinc/08/67/39/573086739.db2.gz UANXJMGMFKEKJK-UHFFFAOYSA-N 1 0 149.197 0.513 10 30 ACEERO CCCNC(=[NH+]N)[C@@H]1CC[C@@H](C)O1 88142836 573086857 /nfs/dbraw/zinc/08/68/57/573086857.db2.gz QQFWDYVECSIDTR-SFYZADRCSA-N 1 0 185.271 0.826 10 30 ACEERO C[C@H](C#N)C[NH2+][C@H]1CCC(=O)NC1 82515938 573086866 /nfs/dbraw/zinc/08/68/66/573086866.db2.gz TXDRXGUCPWZAGC-SFYZADRCSA-N 1 0 181.239 0.014 10 30 ACEERO C=C[C@@H](C)C[N@@H+](C)CCC(=O)NC 308497418 573087007 /nfs/dbraw/zinc/08/70/07/573087007.db2.gz UPHFEZJOYFHNMY-SECBINFHSA-N 1 0 184.283 0.876 10 30 ACEERO OCCCC[NH2+]CCS 104624620 573087192 /nfs/dbraw/zinc/08/71/92/573087192.db2.gz NCDOUSUYRAIPJC-UHFFFAOYSA-N 1 0 149.259 0.278 10 30 ACEERO CC(C)NC(=[NH+]N)[C@H]1CC[C@H](C)O1 88142839 573087213 /nfs/dbraw/zinc/08/72/13/573087213.db2.gz MKEJNSJAMDPXBJ-JGVFFNPUSA-N 1 0 185.271 0.824 10 30 ACEERO C[C@@H](C#N)C[NH2+][C@@H]1CCC(=O)NC1 82515937 573087298 /nfs/dbraw/zinc/08/72/98/573087298.db2.gz TXDRXGUCPWZAGC-JGVFFNPUSA-N 1 0 181.239 0.014 10 30 ACEERO C=CC[NH2+]C[C@H]1CN(C2CC2)CCO1 308497732 573087342 /nfs/dbraw/zinc/08/73/42/573087342.db2.gz DXSDGSIVUFVALQ-NSHDSACASA-N 1 0 196.294 0.625 10 30 ACEERO CCNC(=[NH+]N)[C@@H]1CC[C@@H](C)O1 88142832 573087596 /nfs/dbraw/zinc/08/75/96/573087596.db2.gz USYDFTBPDHGLEI-RQJHMYQMSA-N 1 0 171.244 0.436 10 30 ACEERO CC[C@H](CO)[NH2+]CCS 104624615 573087667 /nfs/dbraw/zinc/08/76/67/573087667.db2.gz VCWBBTCRSUXFEV-ZCFIWIBFSA-N 1 0 149.259 0.277 10 30 ACEERO COCCC[NH2+]CCS 104624623 573087675 /nfs/dbraw/zinc/08/76/75/573087675.db2.gz SWIMTAZZWGCASU-UHFFFAOYSA-N 1 0 149.259 0.542 10 30 ACEERO N#CCn1cccc1CC[NH3+] 85586519 573087711 /nfs/dbraw/zinc/08/77/11/573087711.db2.gz NRHRRZTUONBSQD-UHFFFAOYSA-N 1 0 149.197 0.513 10 30 ACEERO CCC[NH2+]C[C@H](O)[C@@H]1CC[C@H]2O[C@H]2C1 308258654 573088527 /nfs/dbraw/zinc/08/85/27/573088527.db2.gz CGHZRAAAKPLQIP-YTWAJWBKSA-N 1 0 199.294 0.914 10 30 ACEERO [NH3+][C@H]1CCCN1C(=O)CCS 257942549 573088698 /nfs/dbraw/zinc/08/86/98/573088698.db2.gz LSOGLXBOQQGGFO-ZCFIWIBFSA-N 1 0 174.269 0.214 10 30 ACEERO CC/C(NC)=[NH+]\C 104624629 573088803 /nfs/dbraw/zinc/08/88/03/573088803.db2.gz RFJNYMCHBBSSJU-UHFFFAOYSA-N 1 0 100.165 0.644 10 30 ACEERO ON=C1C[C@@H]2CC[C@H](C1)[NH2+]2 104626849 573088848 /nfs/dbraw/zinc/08/88/48/573088848.db2.gz NOFQVRQSCSKGEH-OLQVQODUSA-N 1 0 140.186 0.731 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)NC1CCC1 128681094 573088923 /nfs/dbraw/zinc/08/89/23/573088923.db2.gz ASXWCFAHGGPQMY-QMMMGPOBSA-N 1 0 168.240 0.559 10 30 ACEERO C[C@H]([NH3+])Cc1ccn(CC#N)c1 85587411 573088974 /nfs/dbraw/zinc/08/89/74/573088974.db2.gz PYLGHUOIGUZDRR-QMMMGPOBSA-N 1 0 163.224 0.901 10 30 ACEERO CC[C@H](OS(C)(=O)=O)[C@H](C)[NH3+] 238272922 573089015 /nfs/dbraw/zinc/08/90/15/573089015.db2.gz BMVMJMDVRWIMMN-WDSKDSINSA-N 1 0 181.257 0.088 10 30 ACEERO CN/C(=[NH+]\C)C(C)(C)O 104625629 573089734 /nfs/dbraw/zinc/08/97/34/573089734.db2.gz FRRDNOFCLVCNAT-UHFFFAOYSA-N 1 0 130.191 0.005 10 30 ACEERO C[NH2+]Cc1ccn(CC#N)c1 85584677 573089146 /nfs/dbraw/zinc/08/91/46/573089146.db2.gz HQQSOMZYGKPKCX-UHFFFAOYSA-N 1 0 149.197 0.731 10 30 ACEERO C[C@H]([NH3+])Cc1cccn1CC#N 85586883 573089155 /nfs/dbraw/zinc/08/91/55/573089155.db2.gz YKJVHBALBOSRMH-QMMMGPOBSA-N 1 0 163.224 0.901 10 30 ACEERO CN/C(NCC(C)C)=[NH+]\O 104624172 573089577 /nfs/dbraw/zinc/08/95/77/573089577.db2.gz VJXHBUFNZDKQTD-UHFFFAOYSA-N 1 0 145.206 0.197 10 30 ACEERO N#Cc1cc(N)cc2[nH+]c(N)[nH]c12 307021052 573089613 /nfs/dbraw/zinc/08/96/13/573089613.db2.gz BWBPYSKFXMUYRP-UHFFFAOYSA-N 1 0 173.179 0.599 10 30 ACEERO O=CC[C@H]1CCC[NH2+]CC1 258477580 573089668 /nfs/dbraw/zinc/08/96/68/573089668.db2.gz IWUUJOSPOBCCPQ-QMMMGPOBSA-N 1 0 141.214 0.965 10 30 ACEERO C=CC[NH2+]C/C=N/OC 104627866 573089884 /nfs/dbraw/zinc/08/98/84/573089884.db2.gz HXWKYZGWRMTAFW-SOFGYWHQSA-N 1 0 128.175 0.394 10 30 ACEERO CC[C@H](OS(C)(=O)=O)[C@@H](C)[NH3+] 238272888 573090427 /nfs/dbraw/zinc/09/04/27/573090427.db2.gz BMVMJMDVRWIMMN-RITPCOANSA-N 1 0 181.257 0.088 10 30 ACEERO Cn1nccc1[C@H]1C[C@H](C#N)CC[NH2+]1 259600754 573090478 /nfs/dbraw/zinc/09/04/78/573090478.db2.gz GCRZOTYCXUKRCZ-RKDXNWHRSA-N 1 0 190.250 0.984 10 30 ACEERO N#CCC[NH2+]CCCCO 104626636 573090593 /nfs/dbraw/zinc/09/05/93/573090593.db2.gz SGBHEGWFEXEUHP-UHFFFAOYSA-N 1 0 142.202 0.262 10 30 ACEERO CCCCC[NH2+]CC=O 104627487 573090644 /nfs/dbraw/zinc/09/06/44/573090644.db2.gz LXZRICJAWRSPSP-UHFFFAOYSA-N 1 0 129.203 0.965 10 30 ACEERO CN(C)CC[NH2+]CCS 104627755 573090939 /nfs/dbraw/zinc/09/09/39/573090939.db2.gz ICRMPEGPXBQDBD-UHFFFAOYSA-N 1 0 148.275 0.067 10 30 ACEERO COCC[NH+]1CCC(C#N)(OC)CC1 308500494 573090911 /nfs/dbraw/zinc/09/09/11/573090911.db2.gz WDQMUKVAIFNGFA-UHFFFAOYSA-N 1 0 198.266 0.637 10 30 ACEERO N#CCC[NH2+]CCS 104625763 573091589 /nfs/dbraw/zinc/09/15/89/573091589.db2.gz DLNRMJGLRWWESQ-UHFFFAOYSA-N 1 0 130.216 0.419 10 30 ACEERO C#CC(CC)(CC)NC(=O)C[NH2+]C 308246613 573091759 /nfs/dbraw/zinc/09/17/59/573091759.db2.gz WNDPALKCNHXWAW-UHFFFAOYSA-N 1 0 182.267 0.514 10 30 ACEERO Cc1c(N)cccc1C=NNC(N)=[NH2+] 308259708 573092281 /nfs/dbraw/zinc/09/22/81/573092281.db2.gz HCBPFFBIJTVBCI-UHFFFAOYSA-N 1 0 191.238 0.185 10 30 ACEERO CCO/C(C[NH2+]C)=N/O 104628374 573094180 /nfs/dbraw/zinc/09/41/80/573094180.db2.gz ROWISAXHJBBRCC-FNORWQNLSA-N 1 0 132.163 0.030 10 30 ACEERO O[C@@H]1CCC[N@H+](CCC[C@H]2CO2)C1 308255629 573094470 /nfs/dbraw/zinc/09/44/70/573094470.db2.gz IYXFSLLSEQSLBC-ZJUUUORDSA-N 1 0 185.267 0.622 10 30 ACEERO CN(CC#N)CCC[NH+](C)C 49804620 573094632 /nfs/dbraw/zinc/09/46/32/573094632.db2.gz PLPRLUSCJQMKRE-UHFFFAOYSA-N 1 0 155.245 0.393 10 30 ACEERO 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PLIATGFGUDZGIV-LLVKDONJSA-N 1 0 198.310 0.561 10 30 ACEERO C[C@@H](C#N)C[N@@H+]1CCC[C@@](C)(O)C1 123831413 573201471 /nfs/dbraw/zinc/20/14/71/573201471.db2.gz XYEVWZQXFDXKMV-VHSXEESVSA-N 1 0 182.267 0.993 10 30 ACEERO C=CCN1C(=O)OCC[C@@H]1C[NH3+] 259371282 573201505 /nfs/dbraw/zinc/20/15/05/573201505.db2.gz PNRZNYKJRQQMKF-SSDOTTSWSA-N 1 0 170.212 0.342 10 30 ACEERO N#Cc1nccn1C1CC[NH2+]CC1 84193674 573201903 /nfs/dbraw/zinc/20/19/03/573201903.db2.gz BMQWMWDHLJNUOE-UHFFFAOYSA-N 1 0 176.223 0.679 10 30 ACEERO C=CCN1CCC[C@](CO)([NH+](C)C)C1 259369076 573202271 /nfs/dbraw/zinc/20/22/71/573202271.db2.gz PLIATGFGUDZGIV-NSHDSACASA-N 1 0 198.310 0.561 10 30 ACEERO CC(C)[C@@H]([NH3+])CC(=O)N[C@H](C)CC#N 129027677 573203728 /nfs/dbraw/zinc/20/37/28/573203728.db2.gz TXZKVHNCLPICLT-BDAKNGLRSA-N 1 0 197.282 0.778 10 30 ACEERO CC(C)[C@H]([NH3+])CC(=O)NCCCC#N 129039429 573203819 /nfs/dbraw/zinc/20/38/19/573203819.db2.gz KONSXZYTBZKIKA-SECBINFHSA-N 1 0 197.282 0.780 10 30 ACEERO N#Cc1cc(CC[NH3+])c(O)cc1O 257969706 573203829 /nfs/dbraw/zinc/20/38/29/573203829.db2.gz HZRDAEPEVBGELU-UHFFFAOYSA-N 1 0 178.191 0.471 10 30 ACEERO C=CC[NH2+]CC(C)(C)C=O 104702860 573203907 /nfs/dbraw/zinc/20/39/07/573203907.db2.gz FOTHBZMJAGKEQM-UHFFFAOYSA-N 1 0 141.214 0.987 10 30 ACEERO C[C@H](CC#N)NC(=O)CC[NH+](C)C 259603350 573204026 /nfs/dbraw/zinc/20/40/26/573204026.db2.gz IANAJUPBRLGVKF-MRVPVSSYSA-N 1 0 183.255 0.356 10 30 ACEERO C#CC[C@@H](C)NC(=O)[C@@H](C)C1C[NH2+]C1 129385701 573204198 /nfs/dbraw/zinc/20/41/98/573204198.db2.gz IJZPXBCCWRRHLV-BDAKNGLRSA-N 1 0 194.278 0.370 10 30 ACEERO CC(C)[C@@H]([NH3+])CC(=O)NC[C@H](C)C#N 129040492 573204519 /nfs/dbraw/zinc/20/45/19/573204519.db2.gz FFBRICCGRNQWIT-BDAKNGLRSA-N 1 0 197.282 0.636 10 30 ACEERO C=CCN1C(=O)OCC[C@H]1C[NH3+] 259371285 573204520 /nfs/dbraw/zinc/20/45/20/573204520.db2.gz PNRZNYKJRQQMKF-ZETCQYMHSA-N 1 0 170.212 0.342 10 30 ACEERO C#CC[C@H](C)NC(=O)[C@H](C)C1C[NH2+]C1 129385944 573206090 /nfs/dbraw/zinc/20/60/90/573206090.db2.gz IJZPXBCCWRRHLV-DTWKUNHWSA-N 1 0 194.278 0.370 10 30 ACEERO C=CC[C@@H]1C[NH2+]CC[C@@H]1O 104705853 573207827 /nfs/dbraw/zinc/20/78/27/573207827.db2.gz YLVLMOUPXBWCJL-SFYZADRCSA-N 1 0 141.214 0.533 10 30 ACEERO N#C[C@H]1C[C@@H]2CC[C@H]1[NH2+]2 104706138 573206165 /nfs/dbraw/zinc/20/61/65/573206165.db2.gz HTFXNBOYPKAIPY-DSYKOEDSSA-N 1 0 122.171 0.650 10 30 ACEERO CCC[NH2+]CC(=O)C(C)=O 104709725 573206202 /nfs/dbraw/zinc/20/62/02/573206202.db2.gz XMBSCEXXWALYEP-ALCCZGGFSA-N 1 0 143.186 0.974 10 30 ACEERO O=CCc1coc([C@@H]2CC[NH2+]C2)n1 257965589 573206299 /nfs/dbraw/zinc/20/62/99/573206299.db2.gz GSEJRUINBQSRIC-SSDOTTSWSA-N 1 0 180.207 0.493 10 30 ACEERO C[C@@]1(O)CCC[N@H+](CC=O)C1 123834579 573206380 /nfs/dbraw/zinc/20/63/80/573206380.db2.gz JBCBPWWREMPTFD-MRVPVSSYSA-N 1 0 157.213 0.032 10 30 ACEERO Cn1c(N)c[nH+]c1CS 257964695 573206731 /nfs/dbraw/zinc/20/67/31/573206731.db2.gz YWHVZWLDSNLKKZ-UHFFFAOYSA-N 1 0 143.215 0.432 10 30 ACEERO C#CC[NH2+][C@H]1CCC[C@@H](C(=O)OC)C1 393659890 573206822 /nfs/dbraw/zinc/20/68/22/573206822.db2.gz UBGFZMLRVHBLIU-ZJUUUORDSA-N 1 0 195.262 0.941 10 30 ACEERO C#CC[C@H](C)NC(=O)[C@@H](C)C1C[NH2+]C1 129385439 573206973 /nfs/dbraw/zinc/20/69/73/573206973.db2.gz IJZPXBCCWRRHLV-IUCAKERBSA-N 1 0 194.278 0.370 10 30 ACEERO Cc1ccc(C#N)c(NC(=O)C[NH3+])n1 259603474 573209809 /nfs/dbraw/zinc/20/98/09/573209809.db2.gz DDGQSUGYOMVIPT-UHFFFAOYSA-N 1 0 190.206 0.159 10 30 ACEERO C=C[C@H](C)NC(=O)[C@H](C)C1C[NH2+]C1 129389074 573207055 /nfs/dbraw/zinc/20/70/55/573207055.db2.gz QLRMZYWSSHLNDU-JGVFFNPUSA-N 1 0 182.267 0.533 10 30 ACEERO C=CCC[C@](C)([NH2+]C)C(N)=O 132077405 573207187 /nfs/dbraw/zinc/20/71/87/573207187.db2.gz GWAAMGPGXWBIIN-QMMMGPOBSA-N 1 0 156.229 0.416 10 30 ACEERO C#CC[NH2+][C@@H]1CCC[C@H](C(=O)OC)C1 393659889 573207289 /nfs/dbraw/zinc/20/72/89/573207289.db2.gz UBGFZMLRVHBLIU-VHSXEESVSA-N 1 0 195.262 0.941 10 30 ACEERO C#CC[NH2+][C@@H]1CCC[C@@H](C(=O)OC)C1 393659887 573207396 /nfs/dbraw/zinc/20/73/96/573207396.db2.gz UBGFZMLRVHBLIU-NXEZZACHSA-N 1 0 195.262 0.941 10 30 ACEERO CN(C)[C@@H](C#N)CC[NH+](C)C 238313548 573207557 /nfs/dbraw/zinc/20/75/57/573207557.db2.gz DLBJEUWGLKSQNB-MRVPVSSYSA-N 1 0 155.245 0.392 10 30 ACEERO C#CC[C@@H](C)NC(=O)[C@H](C)C1C[NH2+]C1 129386161 573207599 /nfs/dbraw/zinc/20/75/99/573207599.db2.gz IJZPXBCCWRRHLV-RKDXNWHRSA-N 1 0 194.278 0.370 10 30 ACEERO N#Cc1ccnn1[C@H]1CCC[C@@H]1[NH3+] 221268618 573207638 /nfs/dbraw/zinc/20/76/38/573207638.db2.gz DSGZCCULHMFPGO-IUCAKERBSA-N 1 0 176.223 0.807 10 30 ACEERO CCC=NNC(N)=[NH+]C 104707171 573207698 /nfs/dbraw/zinc/20/76/98/573207698.db2.gz IZJWKQSHMMTJBU-XBXARRHUSA-N 1 0 128.179 0.126 10 30 ACEERO C=[NH+]C[C@@H](C)C(=O)NC 104707479 573209391 /nfs/dbraw/zinc/20/93/91/573209391.db2.gz RCCXRUPCWRRZIL-RXMQYKEDSA-N 1 0 128.175 0.069 10 30 ACEERO C=C(C)CN(C)C(=O)[C@H](C)C1C[NH2+]C1 129406651 573209700 /nfs/dbraw/zinc/20/97/00/573209700.db2.gz UPBKQJQIPQFHGU-SECBINFHSA-N 1 0 196.294 0.876 10 30 ACEERO C=CCC[N@@H+](C)C[C@]1(N)CCOC1 308204379 573209807 /nfs/dbraw/zinc/20/98/07/573209807.db2.gz XLLDHUUUSYBRSG-SNVBAGLBSA-N 1 0 184.283 0.612 10 30 ACEERO C=CCC[C@](C)([NH2+]CC)C(N)=O 132076472 573209888 /nfs/dbraw/zinc/20/98/88/573209888.db2.gz ZUMORDGOCMEVNH-VIFPVBQESA-N 1 0 170.256 0.806 10 30 ACEERO C[C@H]([NH3+])Cc1cn([C@@H](C)C#N)cn1 235538790 573210129 /nfs/dbraw/zinc/21/01/29/573210129.db2.gz WFXSFISAFLYMLG-YUMQZZPRSA-N 1 0 178.239 0.857 10 30 ACEERO C/C=N/N1CC[NH2+][C@H]1C 104713557 573210684 /nfs/dbraw/zinc/21/06/84/573210684.db2.gz DVWXDSYXUPZHRH-LHZIMZGKSA-N 1 0 127.191 0.243 10 30 ACEERO C[NH2+]C/C(C)=N/OC 104713595 573210734 /nfs/dbraw/zinc/21/07/34/573210734.db2.gz LEPPZLVZRQJEBP-FNORWQNLSA-N 1 0 116.164 0.228 10 30 ACEERO C=C(C)CN(C)C(=O)[C@@H](C)C1C[NH2+]C1 129406414 573210810 /nfs/dbraw/zinc/21/08/10/573210810.db2.gz UPBKQJQIPQFHGU-VIFPVBQESA-N 1 0 196.294 0.876 10 30 ACEERO CC(C)(C)[NH2+]CC#CCO 104710500 573210890 /nfs/dbraw/zinc/21/08/90/573210890.db2.gz DYJQLLCFOVGPDW-UHFFFAOYSA-N 1 0 141.214 0.370 10 30 ACEERO C/C=N/N1CC[NH2+][C@@H]1C 104713555 573211074 /nfs/dbraw/zinc/21/10/74/573211074.db2.gz DVWXDSYXUPZHRH-IMVZXEPYSA-N 1 0 127.191 0.243 10 30 ACEERO C[N@H+]1CC=C2CO[C@@H](CC1)C2=O 238307189 573214083 /nfs/dbraw/zinc/21/40/83/573214083.db2.gz YBDFEQGYQVUVNR-QMMMGPOBSA-N 1 0 167.208 0.216 10 30 ACEERO Cc1nc(C[NH3+])sc1C#N 642877806 573213402 /nfs/dbraw/zinc/21/34/02/573213402.db2.gz SEVHBKDAECJRQG-UHFFFAOYSA-N 1 0 153.210 0.782 10 30 ACEERO N#CCNC=[NH+]C1CC1 104710116 573213702 /nfs/dbraw/zinc/21/37/02/573213702.db2.gz QAPUPORZNOLFSC-UHFFFAOYSA-N 1 0 123.159 0.290 10 30 ACEERO N#C[C@@H]1C[C@@H]2CC[C@H]1[NH2+]C2 104710687 573213844 /nfs/dbraw/zinc/21/38/44/573213844.db2.gz USQMZJCLZOPSAH-BIIVOSGPSA-N 1 0 136.198 0.898 10 30 ACEERO CC[NH2+]CCCC=O 104724506 573216074 /nfs/dbraw/zinc/21/60/74/573216074.db2.gz KXDMNCFWVCPZKQ-UHFFFAOYSA-N 1 0 115.176 0.575 10 30 ACEERO O=CC[N@H+]1C2CCC1(CO)CC2 642878198 573215913 /nfs/dbraw/zinc/21/59/13/573215913.db2.gz BEWJEUINAXOYLE-UHFFFAOYSA-N 1 0 169.224 0.175 10 30 ACEERO C#CC[NH2+]CCC(=O)NC1CCCC1 308517974 573215977 /nfs/dbraw/zinc/21/59/77/573215977.db2.gz PDBNNKODEPXUIC-UHFFFAOYSA-N 1 0 194.278 0.658 10 30 ACEERO C=C(C)[C@@H](O)C1([NH2+]C)CC1 642877484 573216339 /nfs/dbraw/zinc/21/63/39/573216339.db2.gz JRUUWQUGOXNISD-SSDOTTSWSA-N 1 0 141.214 0.675 10 30 ACEERO CC(C)(C)COS(=O)(=O)C[N+]#N 35855002 573216362 /nfs/dbraw/zinc/21/63/62/573216362.db2.gz JJYKXGLIPPECBF-UHFFFAOYSA-N 1 0 192.240 0.637 10 30 ACEERO CC[C@H](C)[C@@H](C)[NH2+]CCC(=O)NO 308316463 573216578 /nfs/dbraw/zinc/21/65/78/573216578.db2.gz VVFLTNQENNQKMY-JGVFFNPUSA-N 1 0 188.271 0.906 10 30 ACEERO C=C1CN(C(=O)C2(CC)C[NH2+]C2)C1 642878011 573216618 /nfs/dbraw/zinc/21/66/18/573216618.db2.gz YLQXFGJCVASHKX-UHFFFAOYSA-N 1 0 180.251 0.384 10 30 ACEERO C=C[C@H](CO)[NH2+]CCC 104723198 573217917 /nfs/dbraw/zinc/21/79/17/573217917.db2.gz ZDDMQSJNTZHJLN-SSDOTTSWSA-N 1 0 129.203 0.533 10 30 ACEERO C/C(=N\O)[C@H]1CCCC[NH2+]1 104724518 573217535 /nfs/dbraw/zinc/21/75/35/573217535.db2.gz XXVQKEJBQOANMG-TUOMEMKJSA-N 1 0 142.202 0.979 10 30 ACEERO C[NH+](C)CCNC1=CC(=O)CCC1 238307660 573217552 /nfs/dbraw/zinc/21/75/52/573217552.db2.gz KGJRRPBWGVHGQA-UHFFFAOYSA-N 1 0 182.267 0.775 10 30 ACEERO O=C1CCN(CC[C@H]2CC[NH2+]C2)O1 257974579 573217664 /nfs/dbraw/zinc/21/76/64/573217664.db2.gz YXQBYVQZMQUBRZ-MRVPVSSYSA-N 1 0 184.239 0.150 10 30 ACEERO Cc1ccc(OCC#N)c(C[NH3+])n1 85971970 573217782 /nfs/dbraw/zinc/21/77/82/573217782.db2.gz DITGWNIGFFIDDQ-UHFFFAOYSA-N 1 0 177.207 0.751 10 30 ACEERO CCO[C@H](C=O)[C@H]1CCC[N@H+](C)C1 257974562 573217842 /nfs/dbraw/zinc/21/78/42/573217842.db2.gz YXKSZPSQOUOHQL-VHSXEESVSA-N 1 0 185.267 0.932 10 30 ACEERO C#CCN(C)C[C@H]1[NH2+]CCC[C@@H]1C 235544147 573217870 /nfs/dbraw/zinc/21/78/70/573217870.db2.gz RAHDKFPYAONADB-WDEREUQCSA-N 1 0 180.295 0.940 10 30 ACEERO CN(C)C(=[NH2+])NCCS 104724486 573218672 /nfs/dbraw/zinc/21/86/72/573218672.db2.gz SQAXXRZLDRXQBL-UHFFFAOYSA-N 1 0 147.247 0.002 10 30 ACEERO C#CC(C)(C)[NH2+]CC(=O)NCC 69681377 573220148 /nfs/dbraw/zinc/22/01/48/573220148.db2.gz JGSCWLXAKOXWKX-UHFFFAOYSA-N 1 0 168.240 0.124 10 30 ACEERO C[N@@H+]1CC[C@H](C=O)C1(C)C 238308400 573219510 /nfs/dbraw/zinc/21/95/10/573219510.db2.gz JAMFDCREBNUNNU-SSDOTTSWSA-N 1 0 141.214 0.916 10 30 ACEERO CC[C@H](C)[C@H](C)[NH2+]CCC(=O)NO 308316465 573219516 /nfs/dbraw/zinc/21/95/16/573219516.db2.gz VVFLTNQENNQKMY-YUMQZZPRSA-N 1 0 188.271 0.906 10 30 ACEERO CC[C@H](O)C[NH2+]CCCS 238307765 573219528 /nfs/dbraw/zinc/21/95/28/573219528.db2.gz DMYMJJOCVADSQK-ZETCQYMHSA-N 1 0 163.286 0.667 10 30 ACEERO C=CCC[C@@H]([NH3+])[C@@H](C)S(C)(=O)=O 129078256 573219532 /nfs/dbraw/zinc/21/95/32/573219532.db2.gz NINFEHJEIDNLAI-HTQZYQBOSA-N 1 0 191.296 0.713 10 30 ACEERO C#CCCNC(=O)C[C@H]([NH3+])C(C)C 129078420 573219573 /nfs/dbraw/zinc/21/95/73/573219573.db2.gz ZJGQXYXGWHCSHD-VIFPVBQESA-N 1 0 182.267 0.499 10 30 ACEERO C#CCC[C@H](O)C[NH2+][C@H]1CCCOC1 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/nfs/dbraw/zinc/38/67/62/573386762.db2.gz QGOKQTCTSNFEFN-SNVBAGLBSA-N 1 0 180.295 0.845 10 30 ACEERO C#CCN1CC[NH2+][C@@H]([C@H](C)CC)C1 83061531 573386908 /nfs/dbraw/zinc/38/69/08/573386908.db2.gz DBKQHKCQQQTBFJ-GHMZBOCLSA-N 1 0 180.295 0.940 10 30 ACEERO C=CCC(=O)N[C@H]1CC[NH2+][C@@H](C)C1 235585373 573387466 /nfs/dbraw/zinc/38/74/66/573387466.db2.gz WACSWTBVEZJPEY-IUCAKERBSA-N 1 0 182.267 0.819 10 30 ACEERO C=C(CCO)C[NH+](C)C 258011791 573387548 /nfs/dbraw/zinc/38/75/48/573387548.db2.gz BCYYWJDVRZLQCG-UHFFFAOYSA-N 1 0 129.203 0.487 10 30 ACEERO C#CCN1CC[NH2+][C@H](C(C)C)C1 83061512 573387672 /nfs/dbraw/zinc/38/76/72/573387672.db2.gz HNCNGAZBCBGRNY-JTQLQIEISA-N 1 0 166.268 0.549 10 30 ACEERO C#CCC(=O)N1CC[C@H](C)[C@@H](C[NH3+])C1 235579641 573388114 /nfs/dbraw/zinc/38/81/14/573388114.db2.gz XVMMYFGLQPFTGV-UWVGGRQHSA-N 1 0 194.278 0.453 10 30 ACEERO C#CCCNC1(C[NH3+])CC1 236208807 573388171 /nfs/dbraw/zinc/38/81/71/573388171.db2.gz FMBYIIBUJXRAEZ-UHFFFAOYSA-N 1 0 138.214 0.091 10 30 ACEERO Cc1nc(C#N)cc(NC[C@@H](C)[NH3+])n1 306264549 573388257 /nfs/dbraw/zinc/38/82/57/573388257.db2.gz FKRHUAAYQCSAAM-ZCFIWIBFSA-N 1 0 191.238 0.416 10 30 ACEERO C[C@H](C#N)OCCO[C@H]1CC[C@H]([NH3+])C1 308568415 573388272 /nfs/dbraw/zinc/38/82/72/573388272.db2.gz ZQTLIWBQNQDFMC-UTLUCORTSA-N 1 0 198.266 0.811 10 30 ACEERO CS(=O)(=O)O[C@H]1CCC[C@H]([NH3+])C1 238376515 573389628 /nfs/dbraw/zinc/38/96/28/573389628.db2.gz ATZNNEIOSWQARH-BQBZGAKWSA-N 1 0 193.268 0.233 10 30 ACEERO COC(=O)C#CCC[NH+](C)C 258013527 573389704 /nfs/dbraw/zinc/38/97/04/573389704.db2.gz BEFDTEKLYWFRON-UHFFFAOYSA-N 1 0 155.197 0.115 10 30 ACEERO COC[C@H](O)C[NH2+][C@@H](C)[C@@H](C)C#N 308379578 573390861 /nfs/dbraw/zinc/39/08/61/573390861.db2.gz UFDYRRLQPLMCON-XHNCKOQMSA-N 1 0 186.255 0.131 10 30 ACEERO C=CCN[C@@]1(C[NH3+])CCO[C@@H]1C 133254366 573390863 /nfs/dbraw/zinc/39/08/63/573390863.db2.gz VNYCXAODWURPMI-RKDXNWHRSA-N 1 0 170.256 0.268 10 30 ACEERO [NH3+][C@@H](CS)c1ccc[nH]1 259094337 573392164 /nfs/dbraw/zinc/39/21/64/573392164.db2.gz JJUMJIBKWPBIIB-YFKPBYRVSA-N 1 0 142.227 0.944 10 30 ACEERO C#CCN1C[C@H](C)[NH2+]C[C@@H]1C 83085566 573391149 /nfs/dbraw/zinc/39/11/49/573391149.db2.gz UIAZSCBJBOSAKX-IUCAKERBSA-N 1 0 152.241 0.302 10 30 ACEERO C[C@H]1C[N@H+](C)CCCN1C(=O)CC#N 235584503 573391368 /nfs/dbraw/zinc/39/13/68/573391368.db2.gz VXYIDNLZJFPTEL-VIFPVBQESA-N 1 0 195.266 0.453 10 30 ACEERO C#CCCC(=O)N1[C@@H](C)C[NH2+]C[C@@H]1C 235584319 573391689 /nfs/dbraw/zinc/39/16/89/573391689.db2.gz MJFPPEMTEVTRIU-UWVGGRQHSA-N 1 0 194.278 0.609 10 30 ACEERO C#CCN(C)C[C@@H]1[NH2+]CCC[C@@H]1C 235588380 573392045 /nfs/dbraw/zinc/39/20/45/573392045.db2.gz RAHDKFPYAONADB-QWRGUYRKSA-N 1 0 180.295 0.940 10 30 ACEERO C#CCC(=O)N1CCC[C@H](C)[C@@H]1C[NH3+] 235581189 573392989 /nfs/dbraw/zinc/39/29/89/573392989.db2.gz DOVOHTOACMNDSW-UWVGGRQHSA-N 1 0 194.278 0.596 10 30 ACEERO C[N@@H+]1CC[C@H]([C@@]2(C)CO2)C1 259438567 573393138 /nfs/dbraw/zinc/39/31/38/573393138.db2.gz VAVHGSOTWWPHRX-JGVFFNPUSA-N 1 0 141.214 0.727 10 30 ACEERO C[C@@H](C#N)CNC(=O)C[C@@H]([NH3+])C1CC1 129863387 573394438 /nfs/dbraw/zinc/39/44/38/573394438.db2.gz HJMNCFRDYSCYLW-IONNQARKSA-N 1 0 195.266 0.390 10 30 ACEERO C[C@@H](CC#N)NC(=O)C[C@H]([NH3+])C1CC1 129852716 573394467 /nfs/dbraw/zinc/39/44/67/573394467.db2.gz IXAITCIJKNSRFZ-CBAPKCEASA-N 1 0 195.266 0.532 10 30 ACEERO C[C@H](CC#N)NC(=O)C[C@H]([NH3+])C1CC1 129852954 573394501 /nfs/dbraw/zinc/39/45/01/573394501.db2.gz IXAITCIJKNSRFZ-APPZFPTMSA-N 1 0 195.266 0.532 10 30 ACEERO C[C@@H](CC#N)NC(=O)C[C@@H]([NH3+])C1CC1 129853139 573395112 /nfs/dbraw/zinc/39/51/12/573395112.db2.gz IXAITCIJKNSRFZ-IONNQARKSA-N 1 0 195.266 0.532 10 30 ACEERO C#CCCCNC(=O)C(C)(C)CC[NH3+] 308461188 573394614 /nfs/dbraw/zinc/39/46/14/573394614.db2.gz GHHQABXLCSGMPO-UHFFFAOYSA-N 1 0 196.294 0.891 10 30 ACEERO C[C@H]1CN(C)CC[N@@H+]1CCCS 235580750 573394673 /nfs/dbraw/zinc/39/46/73/573394673.db2.gz LBZSWLXCASFSSP-VIFPVBQESA-N 1 0 188.340 0.942 10 30 ACEERO C[N@@H+]1CC[C@@H]([C@]2(C)CO2)C1 259438569 573394728 /nfs/dbraw/zinc/39/47/28/573394728.db2.gz VAVHGSOTWWPHRX-SFYZADRCSA-N 1 0 141.214 0.727 10 30 ACEERO C[C@H](C#N)CNC(=O)C[C@H]([NH3+])C1CC1 129862763 573394835 /nfs/dbraw/zinc/39/48/35/573394835.db2.gz HJMNCFRDYSCYLW-APPZFPTMSA-N 1 0 195.266 0.390 10 30 ACEERO CC(C)[C@@H]([NH3+])C(=O)N[C@@H](C)CC#N 50392282 573401096 /nfs/dbraw/zinc/40/10/96/573401096.db2.gz AQLWPMUXGJVARS-JGVFFNPUSA-N 1 0 183.255 0.388 10 30 ACEERO C[C@H](CC#N)NC(=O)CCCCC[NH3+] 50392307 573401105 /nfs/dbraw/zinc/40/11/05/573401105.db2.gz XZOQDGJZSOCBRF-SECBINFHSA-N 1 0 197.282 0.924 10 30 ACEERO C=C(CC[NH3+])CCOC 258342937 573400422 /nfs/dbraw/zinc/40/04/22/573400422.db2.gz XXUQNLCGUGSMBM-UHFFFAOYSA-N 1 0 129.203 0.928 10 30 ACEERO CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](C)CC#N 50392370 573400738 /nfs/dbraw/zinc/40/07/38/573400738.db2.gz HDGGURXFIBRBHY-HRDYMLBCSA-N 1 0 197.282 0.778 10 30 ACEERO C=CCN1CC[C@@H]([NH2+]CCOC)C1=O 308573628 573400756 /nfs/dbraw/zinc/40/07/56/573400756.db2.gz CUAOGWGAHCZDBU-SECBINFHSA-N 1 0 198.266 0.009 10 30 ACEERO CC(C)[C@@H]([NH3+])C(=O)N[C@H](C)CC#N 50392286 573400938 /nfs/dbraw/zinc/40/09/38/573400938.db2.gz AQLWPMUXGJVARS-HTQZYQBOSA-N 1 0 183.255 0.388 10 30 ACEERO COCC[NH2+]C[C@H](C#N)CCC#N 308380339 573402667 /nfs/dbraw/zinc/40/26/67/573402667.db2.gz UNHZZQPJDFSFHA-VIFPVBQESA-N 1 0 181.239 0.666 10 30 ACEERO C[C@H](CC#N)[NH2+]CCCc1nnc[nH]1 308572305 573401985 /nfs/dbraw/zinc/40/19/85/573401985.db2.gz KYUOXIPWGSHVBC-MRVPVSSYSA-N 1 0 193.254 0.629 10 30 ACEERO N#Cc1cc([C@H]([NH3+])c2cc[nH]c2)[nH]n1 259439535 573402062 /nfs/dbraw/zinc/40/20/62/573402062.db2.gz JXTOIJQVPMYTIG-SECBINFHSA-N 1 0 187.206 0.658 10 30 ACEERO N#Cc1cc([C@@H]([NH3+])c2cc[nH]c2)[nH]n1 259439537 573402259 /nfs/dbraw/zinc/40/22/59/573402259.db2.gz JXTOIJQVPMYTIG-VIFPVBQESA-N 1 0 187.206 0.658 10 30 ACEERO CN[C@@H](C#N)C1CC[NH+](C)CC1 259096586 573402346 /nfs/dbraw/zinc/40/23/46/573402346.db2.gz ABKBEKQAOWHRJK-VIFPVBQESA-N 1 0 167.256 0.440 10 30 ACEERO C[C@@H](CC#N)[NH2+]CCCn1cncn1 308572264 573402372 /nfs/dbraw/zinc/40/23/72/573402372.db2.gz KWWBBOORIBDDLW-VIFPVBQESA-N 1 0 193.254 0.560 10 30 ACEERO C[C@H](C#N)C[N@H+](C)C(C)(C)CO 133446684 573402538 /nfs/dbraw/zinc/40/25/38/573402538.db2.gz BSMVOOLXHCRIIE-MRVPVSSYSA-N 1 0 170.256 0.849 10 30 ACEERO C=CC[NH2+]Cc1cnn(CCOC)c1 308575218 573403157 /nfs/dbraw/zinc/40/31/57/573403157.db2.gz DFMLTOVRUGNDEA-UHFFFAOYSA-N 1 0 195.266 0.805 10 30 ACEERO C[C@@H](C#N)C[N@H+](C)C(C)(C)CO 133446888 573403092 /nfs/dbraw/zinc/40/30/92/573403092.db2.gz BSMVOOLXHCRIIE-QMMMGPOBSA-N 1 0 170.256 0.849 10 30 ACEERO CC[C@@H]([NH2+]CCC(F)F)C(N)=NO 308382550 573403797 /nfs/dbraw/zinc/40/37/97/573403797.db2.gz RLACLBCAXZPFEM-RXMQYKEDSA-N 1 0 195.213 0.756 10 30 ACEERO CC(C)[C@H]([NH3+])C(=O)N[C@H](C)CC#N 50392284 573403813 /nfs/dbraw/zinc/40/38/13/573403813.db2.gz AQLWPMUXGJVARS-SFYZADRCSA-N 1 0 183.255 0.388 10 30 ACEERO CCN(C[C@H](C)C#N)C1=[NH+]CCN1C 308574529 573403895 /nfs/dbraw/zinc/40/38/95/573403895.db2.gz GPDDEMDPMNGDFG-SECBINFHSA-N 1 0 194.282 0.769 10 30 ACEERO Cn1c(C#N)ccc1C[NH+](C)C 259611244 573403925 /nfs/dbraw/zinc/40/39/25/573403925.db2.gz HDEBFCKGKVDNSW-UHFFFAOYSA-N 1 0 163.224 0.958 10 30 ACEERO C[C@@H](CC#N)NC(=O)C[NH2+]CC1CC1 50392270 573403974 /nfs/dbraw/zinc/40/39/74/573403974.db2.gz DYKCEZFMCQWSQT-QMMMGPOBSA-N 1 0 195.266 0.404 10 30 ACEERO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](C)CC#N 50392368 573403992 /nfs/dbraw/zinc/40/39/92/573403992.db2.gz HDGGURXFIBRBHY-CIUDSAMLSA-N 1 0 197.282 0.778 10 30 ACEERO C=C[C@H](C)[C@H](O)[C@@H](C)[NH3+] 238384683 573407729 /nfs/dbraw/zinc/40/77/29/573407729.db2.gz CZBYOFRKWNAAEP-XVMARJQXSA-N 1 0 129.203 0.517 10 30 ACEERO C#C[C@H](COC)[NH2+]C1CC(OCC)C1 308575140 573404611 /nfs/dbraw/zinc/40/46/11/573404611.db2.gz DDFCXVMKJJJSAM-KPPDAEKUSA-N 1 0 197.278 0.792 10 30 ACEERO C[C@@H](CC#N)NC(=O)C[C@@H]1CCC[NH2+]1 50392559 573405412 /nfs/dbraw/zinc/40/54/12/573405412.db2.gz QQXPTOZIGZKUQS-IUCAKERBSA-N 1 0 195.266 0.547 10 30 ACEERO C[C@H](C#N)CN[C@@H]1CC[C@H]([NH3+])C1 86400342 573406025 /nfs/dbraw/zinc/40/60/25/573406025.db2.gz GRVQDTSRXIPOJY-HRDYMLBCSA-N 1 0 167.256 0.615 10 30 ACEERO C[C@H]1C[C@H](C(=O)NCCC#N)CC[NH2+]1 235587072 573406054 /nfs/dbraw/zinc/40/60/54/573406054.db2.gz WORBTXOIHRTXCA-DTWKUNHWSA-N 1 0 195.266 0.404 10 30 ACEERO CC[C@H]([NH3+])C(=O)N[C@H](C)CC#N 50392488 573408931 /nfs/dbraw/zinc/40/89/31/573408931.db2.gz KQZVCOASRZFMTR-RQJHMYQMSA-N 1 0 169.228 0.142 10 30 ACEERO CCC[C@](C)([NH3+])C(=O)N[C@H](C)CC#N 50392534 573409718 /nfs/dbraw/zinc/40/97/18/573409718.db2.gz BRAVOCOXTZPMFY-SCZZXKLOSA-N 1 0 197.282 0.922 10 30 ACEERO CC[C@@H]1CN(CC#N)[C@H](CC)C[NH2+]1 83117790 573407268 /nfs/dbraw/zinc/40/72/68/573407268.db2.gz DWWCHTPTCRIJEX-NXEZZACHSA-N 1 0 181.283 0.972 10 30 ACEERO CC(C)[NH2+]CCC(=O)N[C@@H](C)CC#N 50392519 573407322 /nfs/dbraw/zinc/40/73/22/573407322.db2.gz YJVMOEZYOULPOG-VIFPVBQESA-N 1 0 197.282 0.793 10 30 ACEERO C[C@@H]1CN(CCC#N)[C@H](C)C[NH2+]1 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CC[N@@H+]1CCC(C#CC(=O)OC)C1 258367425 573459560 /nfs/dbraw/zinc/45/95/60/573459560.db2.gz ZWVNOHOUQKJDNM-SECBINFHSA-N 1 0 181.235 0.505 10 30 ACEERO C#CCN(CC)C(=O)C1(C[NH3+])CCC1 130080051 573461800 /nfs/dbraw/zinc/46/18/00/573461800.db2.gz MZFUWCYQHUADMG-UHFFFAOYSA-N 1 0 194.278 0.597 10 30 ACEERO C#CCN(CC)C(=O)[C@H](C)C[NH3+] 130086455 573461989 /nfs/dbraw/zinc/46/19/89/573461989.db2.gz WPFIMQKVCBOQAQ-MRVPVSSYSA-N 1 0 168.240 0.063 10 30 ACEERO [NH3+]C[C@H](CS)C1CC1 258373165 573462024 /nfs/dbraw/zinc/46/20/24/573462024.db2.gz SIPGNBYFPHBEIX-ZCFIWIBFSA-N 1 0 131.244 0.901 10 30 ACEERO CO[C@@H]1CCC[C@H]1[NH2+]CC#CC[NH3+] 717436559 573462113 /nfs/dbraw/zinc/46/21/13/573462113.db2.gz ACEAQAHGPWEWRU-NXEZZACHSA-N 1 0 182.267 0.106 10 30 ACEERO C#CCN(CC)C(=O)C[NH2+]CC 130085578 573462201 /nfs/dbraw/zinc/46/22/01/573462201.db2.gz IAYJZBPCYYFJEI-UHFFFAOYSA-N 1 0 168.240 0.078 10 30 ACEERO [NH3+][C@@H](C#Cc1ccccc1)CO 211795351 573462205 /nfs/dbraw/zinc/46/22/05/573462205.db2.gz IVOZRRFXLNYVFH-JTQLQIEISA-N 1 0 161.204 0.358 10 30 ACEERO [NH3+]C[C@@H](CS)C1CC1 258373163 573462581 /nfs/dbraw/zinc/46/25/81/573462581.db2.gz SIPGNBYFPHBEIX-LURJTMIESA-N 1 0 131.244 0.901 10 30 ACEERO C#CCN(CC)C(=O)[C@@H]1CCC[NH2+]1 130082502 573462609 /nfs/dbraw/zinc/46/26/09/573462609.db2.gz CSVKOAMLLPIBCP-VIFPVBQESA-N 1 0 180.251 0.220 10 30 ACEERO CO[C@H]1CCC[C@@H]1[NH2+]CC#CC[NH3+] 717436564 573462705 /nfs/dbraw/zinc/46/27/05/573462705.db2.gz ACEAQAHGPWEWRU-UWVGGRQHSA-N 1 0 182.267 0.106 10 30 ACEERO OCC#CC[NH2+]CCCC(F)(F)F 717438867 573462933 /nfs/dbraw/zinc/46/29/33/573462933.db2.gz XYSFMKSGHOSHNN-UHFFFAOYSA-N 1 0 195.184 0.914 10 30 ACEERO CC[N@H+](CC#CC[NH3+])C1CCC1 717438235 573463072 /nfs/dbraw/zinc/46/30/72/573463072.db2.gz XGYSOIZORYPDCX-UHFFFAOYSA-N 1 0 166.268 0.823 10 30 ACEERO N#Cc1c2c(nn1C1CC1)C[NH2+]CC2 257815093 573463090 /nfs/dbraw/zinc/46/30/90/573463090.db2.gz CTQATIKZUBEMSI-UHFFFAOYSA-N 1 0 188.234 0.735 10 30 ACEERO N#C[C@H]1CSC[C@H]1[NH3+] 257814667 573463243 /nfs/dbraw/zinc/46/32/43/573463243.db2.gz AWWJHSRQYRAJPL-CRCLSJGQSA-N 1 0 128.200 0.200 10 30 ACEERO C=CC[C@H](C)[C@H](O)[C@@H]1C[NH2+]C[C@H]1OC 715813937 573463275 /nfs/dbraw/zinc/46/32/75/573463275.db2.gz PFMKNKLFQOVIEI-ZDCRXTMVSA-N 1 0 199.294 0.794 10 30 ACEERO C[C@@]([NH3+])(C#Cc1ccccc1)CO 211796284 573463279 /nfs/dbraw/zinc/46/32/79/573463279.db2.gz NZSFMFRMJMDELT-LLVKDONJSA-N 1 0 175.231 0.748 10 30 ACEERO COC(=O)C#CC[C@@H]1CCCC[NH2+]1 258034388 573463318 /nfs/dbraw/zinc/46/33/18/573463318.db2.gz CDVGOKUOJBCUGC-VIFPVBQESA-N 1 0 181.235 0.695 10 30 ACEERO CC[N@@H+]1CCC(C#CC(=O)OC)C1 258367427 573463331 /nfs/dbraw/zinc/46/33/31/573463331.db2.gz ZWVNOHOUQKJDNM-VIFPVBQESA-N 1 0 181.235 0.505 10 30 ACEERO N#C[C@H]1CSC[C@@H]1[NH3+] 257814670 573463479 /nfs/dbraw/zinc/46/34/79/573463479.db2.gz AWWJHSRQYRAJPL-WHFBIAKZSA-N 1 0 128.200 0.200 10 30 ACEERO N#C[C@@H]1CSC[C@@H]1[NH3+] 257814669 573463633 /nfs/dbraw/zinc/46/36/33/573463633.db2.gz AWWJHSRQYRAJPL-UHNVWZDZSA-N 1 0 128.200 0.200 10 30 ACEERO C=CCN1CCC[NH2+][C@H](C)CC1=O 259461251 573463870 /nfs/dbraw/zinc/46/38/70/573463870.db2.gz QCPBWBCDWNMFCU-SECBINFHSA-N 1 0 182.267 0.773 10 30 ACEERO C#CCN(CC)C(=O)[C@H]([NH3+])CC 130084987 573463882 /nfs/dbraw/zinc/46/38/82/573463882.db2.gz IFUTXWLXKHIIBT-MRVPVSSYSA-N 1 0 168.240 0.205 10 30 ACEERO Cc1cc(CNCC#CC[NH3+])sn1 717442654 573464043 /nfs/dbraw/zinc/46/40/43/573464043.db2.gz QHHXBCUQOSZKBG-UHFFFAOYSA-N 1 0 195.291 0.503 10 30 ACEERO N#CC[C@@H]1CCSC[C@@H]1[NH3+] 258498144 573464133 /nfs/dbraw/zinc/46/41/33/573464133.db2.gz KRQAMOBCNTTZSM-RQJHMYQMSA-N 1 0 156.254 0.980 10 30 ACEERO N#CC[C@H]1CCSC[C@@H]1[NH3+] 258498079 573464154 /nfs/dbraw/zinc/46/41/54/573464154.db2.gz KRQAMOBCNTTZSM-BQBZGAKWSA-N 1 0 156.254 0.980 10 30 ACEERO C[NH+](C)CC[C@@H]1OC[C@H](CC#N)O1 258037007 573464786 /nfs/dbraw/zinc/46/47/86/573464786.db2.gz AVJVVEFDNCQYOR-DTWKUNHWSA-N 1 0 184.239 0.593 10 30 ACEERO C#CCN(CC)C(=O)[C@H](C[NH3+])CCC 130089136 573465344 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CC1=[NH+][C@@H]2C[C@@H](C#N)C[C@@H]2N1 259461257 573466170 /nfs/dbraw/zinc/46/61/70/573466170.db2.gz AACLGVBCTHZHTL-WHUPJOBBSA-N 1 0 149.197 0.679 10 30 ACEERO CC(C)n1ccc(NCC#CC[NH3+])n1 717442652 573466254 /nfs/dbraw/zinc/46/62/54/573466254.db2.gz QHDVMNKCMBJENM-UHFFFAOYSA-N 1 0 192.266 0.838 10 30 ACEERO C[NH+](C)CC[C@H]1OC[C@H](CC#N)O1 258037010 573466271 /nfs/dbraw/zinc/46/62/71/573466271.db2.gz AVJVVEFDNCQYOR-IUCAKERBSA-N 1 0 184.239 0.593 10 30 ACEERO C[NH+](C)CC[C@@H]1OC[C@@H](CC#N)O1 258037015 573466476 /nfs/dbraw/zinc/46/64/76/573466476.db2.gz AVJVVEFDNCQYOR-RKDXNWHRSA-N 1 0 184.239 0.593 10 30 ACEERO C[NH+](C)CC[C@H]1OC[C@@H](CC#N)O1 258037003 573466530 /nfs/dbraw/zinc/46/65/30/573466530.db2.gz AVJVVEFDNCQYOR-BDAKNGLRSA-N 1 0 184.239 0.593 10 30 ACEERO CC(C)([NH2+]CCCC#N)C(N)=O 40675204 573466549 /nfs/dbraw/zinc/46/65/49/573466549.db2.gz AEPGCHWDDKKERE-UHFFFAOYSA-N 1 0 169.228 0.144 10 30 ACEERO CC1=[NH+][C@@H]2C[C@H](C#N)C[C@@H]2N1 259461254 573466740 /nfs/dbraw/zinc/46/67/40/573466740.db2.gz AACLGVBCTHZHTL-RNLVFQAGSA-N 1 0 149.197 0.679 10 30 ACEERO C#CCN(CC)C(=O)[C@@H](CC)C[NH3+] 130099573 573466785 /nfs/dbraw/zinc/46/67/85/573466785.db2.gz VPYWGENLPHHEMK-VIFPVBQESA-N 1 0 182.267 0.453 10 30 ACEERO C=C(CC(=O)OC)[C@@H]1CCC[NH2+]1 258357455 573466916 /nfs/dbraw/zinc/46/69/16/573466916.db2.gz ZAEDZESTYBYWPL-QMMMGPOBSA-N 1 0 169.224 0.858 10 30 ACEERO CN(CCC1CCC1)C(=O)C#CC[NH3+] 717444483 573471238 /nfs/dbraw/zinc/47/12/38/573471238.db2.gz WJWPWGGSRSTYBY-UHFFFAOYSA-N 1 0 194.278 0.597 10 30 ACEERO C#CCN(CC)C(=O)[C@H]1C[NH2+]C[C@H]1C 130097832 573470992 /nfs/dbraw/zinc/47/09/92/573470992.db2.gz XOEHCAIGVNMIIM-ZJUUUORDSA-N 1 0 194.278 0.324 10 30 ACEERO C[C@H]1CCC[NH2+][C@@H]1C(=O)NCCC#N 235602598 573470998 /nfs/dbraw/zinc/47/09/98/573470998.db2.gz AXAVBMPVEZHKIV-IUCAKERBSA-N 1 0 195.266 0.404 10 30 ACEERO CCO[C@@]1(C=O)CCC[NH2+]C1 258498743 573471026 /nfs/dbraw/zinc/47/10/26/573471026.db2.gz KTCZFVBFJFWQBP-QMMMGPOBSA-N 1 0 157.213 0.344 10 30 ACEERO C#C[C@@H](COC)[NH2+]CC[C@H]1CCOC1 308583832 573471193 /nfs/dbraw/zinc/47/11/93/573471193.db2.gz HQJGTIWFVVYTEJ-QWRGUYRKSA-N 1 0 197.278 0.651 10 30 ACEERO CN(C)[C@H]1CC[NH2+]C[C@H]1C#N 259465601 573471269 /nfs/dbraw/zinc/47/12/69/573471269.db2.gz ARDZZMMZIGPIIR-SFYZADRCSA-N 1 0 153.229 0.050 10 30 ACEERO C=C[C@H](COC)[NH2+]C[C@@H]1CCOC1 308392067 573471293 /nfs/dbraw/zinc/47/12/93/573471293.db2.gz BLGJYJVZWBRGQB-VHSXEESVSA-N 1 0 185.267 0.814 10 30 ACEERO C#CC[NH2+]CC(=O)N[C@@H]1CCC1(C)C 308584941 573471361 /nfs/dbraw/zinc/47/13/61/573471361.db2.gz HZIIYPWNUFNPAN-SECBINFHSA-N 1 0 194.278 0.514 10 30 ACEERO C=CC[C@H](C)NC(=O)C#CC[NH3+] 717444201 573471376 /nfs/dbraw/zinc/47/13/76/573471376.db2.gz SCPOGEYFTNPATF-QMMMGPOBSA-N 1 0 166.224 0.029 10 30 ACEERO C[N@@H+]1CC[C@@H](CCNCC#N)C1 258663598 573471378 /nfs/dbraw/zinc/47/13/78/573471378.db2.gz BAFKELCINXLQME-SECBINFHSA-N 1 0 167.256 0.441 10 30 ACEERO C#CCN(CC)Cc1cncnc1 308391244 573471440 /nfs/dbraw/zinc/47/14/40/573471440.db2.gz ZSFDCXLYIXLBFK-UHFFFAOYSA-N 1 0 175.235 0.932 10 30 ACEERO C=C[C@H](COC)[NH2+]C[C@H]1CCOC1 308392063 573471477 /nfs/dbraw/zinc/47/14/77/573471477.db2.gz BLGJYJVZWBRGQB-NXEZZACHSA-N 1 0 185.267 0.814 10 30 ACEERO C[C@@H](CO)C[NH2+]CCCCC#N 83385746 573471479 /nfs/dbraw/zinc/47/14/79/573471479.db2.gz MZCZPIXLLBIXPF-SECBINFHSA-N 1 0 170.256 0.898 10 30 ACEERO CC1C(=O)ON=C1[C@H]1CCCC[NH2+]1 107285385 573471509 /nfs/dbraw/zinc/47/15/09/573471509.db2.gz VZCMYUBISYIXGJ-RNFRBKRXSA-N 1 0 182.223 0.677 10 30 ACEERO C=C[C@@H](CO)[NH2+]C[C@@H]1CCCO1 717445786 573471515 /nfs/dbraw/zinc/47/15/15/573471515.db2.gz GNCYKYDKTNTJNV-IUCAKERBSA-N 1 0 171.240 0.302 10 30 ACEERO O=C1CC(C[C@H]2CCC[NH2+]C2)=NO1 107282800 573471536 /nfs/dbraw/zinc/47/15/36/573471536.db2.gz JRNHHMSRTVGGTQ-SSDOTTSWSA-N 1 0 182.223 0.679 10 30 ACEERO C[C@H]1C(=O)ON=C1C1CC[NH2+]CC1 107285395 573471582 /nfs/dbraw/zinc/47/15/82/573471582.db2.gz WDLPDBHZHAIDJS-ZCFIWIBFSA-N 1 0 182.223 0.535 10 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/nfs/dbraw/zinc/47/66/76/573476676.db2.gz YKYLZNSDMTVELF-LURJTMIESA-N 1 0 178.195 0.084 10 30 ACEERO C#CC[NH2+]CC(=O)N[C@H]1CCC1(C)C 308585142 573476693 /nfs/dbraw/zinc/47/66/93/573476693.db2.gz HZIIYPWNUFNPAN-VIFPVBQESA-N 1 0 194.278 0.514 10 30 ACEERO N#CCC[C@H]([NH3+])[C@@H](O)C1CC1 259468122 573476760 /nfs/dbraw/zinc/47/67/60/573476760.db2.gz AZFVWKBELVDEBQ-YUMQZZPRSA-N 1 0 154.213 0.388 10 30 ACEERO C[C@@H]1C(=O)ON=C1CC1CC[NH2+]CC1 107285571 573476966 /nfs/dbraw/zinc/47/69/66/573476966.db2.gz QKXKCHCOBUKORD-ZETCQYMHSA-N 1 0 196.250 0.925 10 30 ACEERO C[C@H](CC#N)[NH2+][C@@H](CO)[C@H]1CCOC1 308594622 573477078 /nfs/dbraw/zinc/47/70/78/573477078.db2.gz XUPKTCRADPGMBI-UTLUCORTSA-N 1 0 198.266 0.276 10 30 ACEERO C#CCC(=O)N[C@H]1CCCC[C@H]1C[NH3+] 236258643 573477179 /nfs/dbraw/zinc/47/71/79/573477179.db2.gz ZJGYXPXFXGYDTC-UWVGGRQHSA-N 1 0 194.278 0.643 10 30 ACEERO C#CCC[C@@H](O)C[NH2+][C@H](C)COCC 308594661 573477484 /nfs/dbraw/zinc/47/74/84/573477484.db2.gz LXYYBECEXMXZOV-GHMZBOCLSA-N 1 0 199.294 0.775 10 30 ACEERO CN(C(=O)C#CC[NH3+])[C@H]1CCC1(C)C 717447480 573477572 /nfs/dbraw/zinc/47/75/72/573477572.db2.gz BTCUMLWMXYLZNA-VIFPVBQESA-N 1 0 194.278 0.596 10 30 ACEERO N#CCC[C@@H]([NH3+])[C@@H](O)C1CC1 259468117 573477628 /nfs/dbraw/zinc/47/76/28/573477628.db2.gz AZFVWKBELVDEBQ-SFYZADRCSA-N 1 0 154.213 0.388 10 30 ACEERO C[C@H]([NH3+])CC1=NOC(=O)[C@@H]1C 107285673 573478168 /nfs/dbraw/zinc/47/81/68/573478168.db2.gz TWRQGISABCOLBO-CRCLSJGQSA-N 1 0 156.185 0.273 10 30 ACEERO C#CCN(CCC)C(=O)C1([NH3+])CCC1 130133798 573478184 /nfs/dbraw/zinc/47/81/84/573478184.db2.gz DDXDCXJGDJBQJU-UHFFFAOYSA-N 1 0 194.278 0.740 10 30 ACEERO C#CCC(=O)N1CCC[C@H](C[NH3+])C1 236250690 573478266 /nfs/dbraw/zinc/47/82/66/573478266.db2.gz YKRSXXNRWZCVHR-SECBINFHSA-N 1 0 180.251 0.207 10 30 ACEERO C#CCN(CCC)C(=O)CC[NH2+]CC 130130587 573478398 /nfs/dbraw/zinc/47/83/98/573478398.db2.gz YMIPDOAAMYRMTE-UHFFFAOYSA-N 1 0 196.294 0.858 10 30 ACEERO C[C@@H]1CCC[C@@]1(C#N)N1CC[NH2+]CC1 83392956 573478399 /nfs/dbraw/zinc/47/83/99/573478399.db2.gz MCJYTZNOXGOSIY-MNOVXSKESA-N 1 0 193.294 0.974 10 30 ACEERO C[C@@H]1CCC[C@]1(C#N)N1CC[NH2+]CC1 83392959 573478454 /nfs/dbraw/zinc/47/84/54/573478454.db2.gz MCJYTZNOXGOSIY-GHMZBOCLSA-N 1 0 193.294 0.974 10 30 ACEERO C=CC[C@@H]1CCN(C(=O)C#CC[NH3+])C1 717449816 573479007 /nfs/dbraw/zinc/47/90/07/573479007.db2.gz USSNZOTWCXWKTP-SNVBAGLBSA-N 1 0 192.262 0.373 10 30 ACEERO CC(C)[C@H](C)NC(=O)C#CC[NH3+] 717449819 573478608 /nfs/dbraw/zinc/47/86/08/573478608.db2.gz UUFKUNKOKWXALM-QMMMGPOBSA-N 1 0 168.240 0.109 10 30 ACEERO C#CCC(=O)N1C[C@@H](C[NH3+])CC[C@@H]1C 235604339 573478657 /nfs/dbraw/zinc/47/86/57/573478657.db2.gz LCKFENIGPPVOTE-VHSXEESVSA-N 1 0 194.278 0.596 10 30 ACEERO CC(=NNC(N)=[NH2+])c1nccs1 78434621 573478725 /nfs/dbraw/zinc/47/87/25/573478725.db2.gz XLWHKRVLSXCPBJ-WMZJFQQLSA-N 1 0 183.240 0.350 10 30 ACEERO CCN(C[C@H](C)C#N)C(=O)/C=C/C[NH3+] 308596979 573479027 /nfs/dbraw/zinc/47/90/27/573479027.db2.gz SICXKMGTDIBAQJ-XNPJLODASA-N 1 0 195.266 0.509 10 30 ACEERO C#CCN(CC1CC1)C(=O)/C=C/C[NH3+] 308595084 573478877 /nfs/dbraw/zinc/47/88/77/573478877.db2.gz RHGAQAXERCTZRZ-ONEGZZNKSA-N 1 0 192.262 0.373 10 30 ACEERO C#CCN(CCC)C(=O)CCC[NH2+]C 130135567 573478991 /nfs/dbraw/zinc/47/89/91/573478991.db2.gz RFIXNDCUBWYZFP-UHFFFAOYSA-N 1 0 196.294 0.858 10 30 ACEERO C[C@H]([NH3+])CC1=NOC(=O)[C@H]1C 107285675 573479001 /nfs/dbraw/zinc/47/90/01/573479001.db2.gz TWRQGISABCOLBO-WHFBIAKZSA-N 1 0 156.185 0.273 10 30 ACEERO C[C@H](CNCC(F)F)/C(N)=N/O 147790430 573480077 /nfs/dbraw/zinc/48/00/77/573480077.db2.gz ARCXUQQURSYZDJ-SCSAIBSYSA-N 1 0 181.186 0.224 10 30 ACEERO CC[C@H](C/C(N)=N/O)NCC(F)F 147790094 573480173 /nfs/dbraw/zinc/48/01/73/573480173.db2.gz SQYMTVZMYHDXNL-RXMQYKEDSA-N 1 0 195.213 0.756 10 30 ACEERO N#Cc1ncc(N2CC[C@@H]([NH3+])C2)o1 259467384 573480215 /nfs/dbraw/zinc/48/02/15/573480215.db2.gz YKYLZNSDMTVELF-ZCFIWIBFSA-N 1 0 178.195 0.084 10 30 ACEERO C[C@@H]1C(=O)ON=C1C[C@@H](C)[NH3+] 107285671 573480373 /nfs/dbraw/zinc/48/03/73/573480373.db2.gz TWRQGISABCOLBO-UHNVWZDZSA-N 1 0 156.185 0.273 10 30 ACEERO CO[C@]1(C=O)CCC[N@H+](C)CC1 257819501 573480389 /nfs/dbraw/zinc/48/03/89/573480389.db2.gz FHQPQLXEOXXNJA-SECBINFHSA-N 1 0 171.240 0.686 10 30 ACEERO CCN(C[C@H](C)C#N)C(=O)/C=C\C[NH3+] 308596980 573480412 /nfs/dbraw/zinc/48/04/12/573480412.db2.gz SICXKMGTDIBAQJ-XRVBUDJMSA-N 1 0 195.266 0.509 10 30 ACEERO C[NH+](C)CC[C@@H]1CCC[C@]1(N)C#N 86532027 573481466 /nfs/dbraw/zinc/48/14/66/573481466.db2.gz GHRBRRPTBJUTHU-UWVGGRQHSA-N 1 0 181.283 0.959 10 30 ACEERO CC[NH+]1CCN(CS)CC1 258674351 573481874 /nfs/dbraw/zinc/48/18/74/573481874.db2.gz ORYPXYOSPRMHEE-UHFFFAOYSA-N 1 0 160.286 0.511 10 30 ACEERO C#CC[C@@H](CC)NC(=O)[C@@H]1CCC[NH2+]1 126311114 573481819 /nfs/dbraw/zinc/48/18/19/573481819.db2.gz SAKQFAHCRDEWKD-ZJUUUORDSA-N 1 0 194.278 0.657 10 30 ACEERO C[C@@H]([NH3+])CC1=NOC(=O)[C@@H]1C 107285668 573481924 /nfs/dbraw/zinc/48/19/24/573481924.db2.gz TWRQGISABCOLBO-RFZPGFLSSA-N 1 0 156.185 0.273 10 30 ACEERO CCO[C@]1(CC=O)CC[N@H+](C)C1 257819062 573482020 /nfs/dbraw/zinc/48/20/20/573482020.db2.gz FFKVRFRIOAIOOG-VIFPVBQESA-N 1 0 171.240 0.686 10 30 ACEERO C#CCC[C@H](O)C[NH2+][C@@H](C)COCC 308594663 573482148 /nfs/dbraw/zinc/48/21/48/573482148.db2.gz LXYYBECEXMXZOV-QWRGUYRKSA-N 1 0 199.294 0.775 10 30 ACEERO C#CC[C@@H](CC)NC(=O)[C@H]1CCC[NH2+]1 126311529 573482264 /nfs/dbraw/zinc/48/22/64/573482264.db2.gz SAKQFAHCRDEWKD-NXEZZACHSA-N 1 0 194.278 0.657 10 30 ACEERO C[C@H](C[NH3+])CN1CCCC(=O)O1 257819626 573482472 /nfs/dbraw/zinc/48/24/72/573482472.db2.gz FJKYMYCMNDKIOG-SSDOTTSWSA-N 1 0 172.228 0.135 10 30 ACEERO C#CCN(CCC)C(=O)[C@@H](C)C[NH2+]C 130154737 573483010 /nfs/dbraw/zinc/48/30/10/573483010.db2.gz UHARRCPPYSMDMH-JTQLQIEISA-N 1 0 196.294 0.714 10 30 ACEERO C#CCN(CCC)C(=O)CC[C@@H](C)[NH3+] 130143068 573483412 /nfs/dbraw/zinc/48/34/12/573483412.db2.gz JCIGLMRYRPPCHP-SNVBAGLBSA-N 1 0 196.294 0.986 10 30 ACEERO C#CCN(CCC)C(=O)C[NH2+]C 130140359 573483221 /nfs/dbraw/zinc/48/32/21/573483221.db2.gz UKKXFRRNSHMHOD-UHFFFAOYSA-N 1 0 168.240 0.078 10 30 ACEERO C[NH2+]C[C@@H](C#N)c1ccncc1 258675359 573483273 /nfs/dbraw/zinc/48/32/73/573483273.db2.gz VTHPKSIEWBFRIH-SECBINFHSA-N 1 0 161.208 0.908 10 30 ACEERO C#CCN(CC1CC1)C(=O)/C=C\C[NH3+] 308594931 573483364 /nfs/dbraw/zinc/48/33/64/573483364.db2.gz RHGAQAXERCTZRZ-ARJAWSKDSA-N 1 0 192.262 0.373 10 30 ACEERO C[C@@H](O)[C@@H]([NH3+])c1cc(C#N)ccc1N 238414612 573483385 /nfs/dbraw/zinc/48/33/85/573483385.db2.gz ZPFRVZSPZWXAOY-LHLIQPBNSA-N 1 0 191.234 0.521 10 30 ACEERO C[NH+](C)CC[C@H]1CCC[C@@]1(N)C#N 86532033 573483386 /nfs/dbraw/zinc/48/33/86/573483386.db2.gz GHRBRRPTBJUTHU-NXEZZACHSA-N 1 0 181.283 0.959 10 30 ACEERO C#CCCC(=O)N[C@@H]1CC[NH2+][C@@H](C)C1 235605181 573484980 /nfs/dbraw/zinc/48/49/80/573484980.db2.gz SWALBKXZGLNDMM-VHSXEESVSA-N 1 0 194.278 0.657 10 30 ACEERO O=CC1([NH+]2CCCC2)CC1 259106739 573484612 /nfs/dbraw/zinc/48/46/12/573484612.db2.gz FBHQXSGIZDVHND-UHFFFAOYSA-N 1 0 139.198 0.814 10 30 ACEERO O=C1CCCN([C@@H]2CCC[NH2+]C2)O1 257820154 573486936 /nfs/dbraw/zinc/48/69/36/573486936.db2.gz FMMKIOTZNRKWMX-MRVPVSSYSA-N 1 0 184.239 0.292 10 30 ACEERO N#Cc1ncn(CCCCCC[NH3+])n1 308593471 573487627 /nfs/dbraw/zinc/48/76/27/573487627.db2.gz XBQFMVBZIGQBLO-UHFFFAOYSA-N 1 0 193.254 0.669 10 30 ACEERO C=CCCOCCNC(=O)/C=C\C[NH3+] 308593643 573487674 /nfs/dbraw/zinc/48/76/74/573487674.db2.gz QMYLQECLLZFUFH-PLNGDYQASA-N 1 0 198.266 0.210 10 30 ACEERO C[C@@H]([NH3+])c1c[nH]cc1C#N 238416472 573487959 /nfs/dbraw/zinc/48/79/59/573487959.db2.gz IFSVHJLZBOIYEC-RXMQYKEDSA-N 1 0 135.170 0.906 10 30 ACEERO C=CCCOCCNC(=O)/C=C/C[NH3+] 308593644 573488248 /nfs/dbraw/zinc/48/82/48/573488248.db2.gz QMYLQECLLZFUFH-SNAWJCMRSA-N 1 0 198.266 0.210 10 30 ACEERO C=CC[N@@H+](CCO)[C@H]1CCC[C@]1(C)O 308601905 573488343 /nfs/dbraw/zinc/48/83/43/573488343.db2.gz VAOXGMOEIBYEJQ-QWRGUYRKSA-N 1 0 199.294 0.770 10 30 ACEERO C=CC[N@@H+](CCO)[C@@H]1CCC[C@@]1(C)O 308601901 573488388 /nfs/dbraw/zinc/48/83/88/573488388.db2.gz VAOXGMOEIBYEJQ-GHMZBOCLSA-N 1 0 199.294 0.770 10 30 ACEERO CC[NH2+]CC1=C=CC(F)N=C1C 642816847 573488414 /nfs/dbraw/zinc/48/84/14/573488414.db2.gz FZINGYCQGCQXCE-UHFFFAOYSA-N 1 0 167.207 0.935 10 30 ACEERO CCN[C@]1(C#N)CCC[N@H+](C)CC1 83419512 573488646 /nfs/dbraw/zinc/48/86/46/573488646.db2.gz SDPGXFNBGSZULK-SNVBAGLBSA-N 1 0 181.283 0.974 10 30 ACEERO CO[C@H](C)C[NH2+]C[C@@H](C)C#N 224201844 573488700 /nfs/dbraw/zinc/48/87/00/573488700.db2.gz IYEZAYGGSGNVNU-JGVFFNPUSA-N 1 0 156.229 0.771 10 30 ACEERO C#C/C=C/CC[NH3+] 86570838 573488702 /nfs/dbraw/zinc/48/87/02/573488702.db2.gz AMFBLVDQRNQMDW-ONEGZZNKSA-N 1 0 95.145 0.525 10 30 ACEERO C=C[C@H](CO)Nc1ccc(N)c(N)[nH+]1 717454226 573488732 /nfs/dbraw/zinc/48/87/32/573488732.db2.gz OWEXGJXIUPRBSA-ZCFIWIBFSA-N 1 0 194.238 0.205 10 30 ACEERO C=CC[N@@H+](CCO)[C@H]1CCC[C@@]1(C)O 308601908 573489082 /nfs/dbraw/zinc/48/90/82/573489082.db2.gz VAOXGMOEIBYEJQ-WDEREUQCSA-N 1 0 199.294 0.770 10 30 ACEERO CN[C@]1(C#N)CCC[N@H+](C)CC1 83419506 573489091 /nfs/dbraw/zinc/48/90/91/573489091.db2.gz JVGHRFOZYAXYHG-SECBINFHSA-N 1 0 167.256 0.584 10 30 ACEERO C[C@H]1CC[C@@H]([NH2+]CC#CC[NH3+])C1 717456388 573489166 /nfs/dbraw/zinc/48/91/66/573489166.db2.gz BFZUCVHUGVTINC-VHSXEESVSA-N 1 0 166.268 0.727 10 30 ACEERO OC[C@@H](CS)[C@H]1CC[NH2+]C1 258040177 573489208 /nfs/dbraw/zinc/48/92/08/573489208.db2.gz GZCZORKMVSFVRZ-BQBZGAKWSA-N 1 0 161.270 0.134 10 30 ACEERO CC[C@@H](C#N)N1CCO[C@H](C[NH2+]C)C1 126368773 573489211 /nfs/dbraw/zinc/48/92/11/573489211.db2.gz NBFCYUUREVQKLA-VHSXEESVSA-N 1 0 197.282 0.209 10 30 ACEERO C#C[C@@H](COC)[NH2+]CC1=CCCOC1 308593352 573489295 /nfs/dbraw/zinc/48/92/95/573489295.db2.gz LFDBFKXPBVNCFM-NSHDSACASA-N 1 0 195.262 0.571 10 30 ACEERO C[N@@H+]1CCC[C@H](NCCC#N)CC1 83417946 573489595 /nfs/dbraw/zinc/48/95/95/573489595.db2.gz PKBIZCJCHKYAQS-JTQLQIEISA-N 1 0 181.283 0.974 10 30 ACEERO 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HCOCGYULJUQWAU-MRVPVSSYSA-N 1 0 184.239 0.150 10 30 ACEERO C#CC[NH2+][C@@H]1CCCC[C@@H]1C(=O)OC 308628301 573550614 /nfs/dbraw/zinc/55/06/14/573550614.db2.gz XUBJYYRRQXUISE-VHSXEESVSA-N 1 0 195.262 0.941 10 30 ACEERO C=CCCN1C[C@@H]([NH2+]C2CC2)CC1=O 585144340 573553259 /nfs/dbraw/zinc/55/32/59/573553259.db2.gz LTLDWNOKXZVXNR-JTQLQIEISA-N 1 0 194.278 0.915 10 30 ACEERO CC(C)(C#N)C[NH2+][C@H]1CCC(=O)NC1 405103153 573551700 /nfs/dbraw/zinc/55/17/00/573551700.db2.gz OGOBTJAMWNMNSE-QMMMGPOBSA-N 1 0 195.266 0.404 10 30 ACEERO C[C@@]([NH3+])(CO)c1cc(C#N)ccn1 238437259 573550277 /nfs/dbraw/zinc/55/02/77/573550277.db2.gz VFTOOEACOBMWGR-SECBINFHSA-N 1 0 177.207 0.119 10 30 ACEERO C#CC[NH2+][C@@H]1CCCC[C@H]1C(=O)OC 308628299 573550343 /nfs/dbraw/zinc/55/03/43/573550343.db2.gz XUBJYYRRQXUISE-NXEZZACHSA-N 1 0 195.262 0.941 10 30 ACEERO C[NH+]1CC(CCC#N)C1 107395609 573550351 /nfs/dbraw/zinc/55/03/51/573550351.db2.gz VEGVZDKEMAIPJK-UHFFFAOYSA-N 1 0 124.187 0.852 10 30 ACEERO C#CCCC(=O)N[C@H]1CCC[C@H]1[NH3+] 236309207 573550377 /nfs/dbraw/zinc/55/03/77/573550377.db2.gz HBTOLXWCXIPECL-BDAKNGLRSA-N 1 0 180.251 0.396 10 30 ACEERO N#CC[C@@]1(O)CC[C@H](C[NH3+])C1 259505414 573550469 /nfs/dbraw/zinc/55/04/69/573550469.db2.gz BFSBIUDHGUAFND-YUMQZZPRSA-N 1 0 154.213 0.390 10 30 ACEERO C[N@@H+]1CCC[C@@H]([C@@H](N)C#N)C1 259119999 573550691 /nfs/dbraw/zinc/55/06/91/573550691.db2.gz RSUHLBFKXLVHHF-SFYZADRCSA-N 1 0 153.229 0.179 10 30 ACEERO CO[C@H](CC=O)[C@H]1CCC[NH2+]C1 257825966 573550774 /nfs/dbraw/zinc/55/07/74/573550774.db2.gz HGWZSMKWBSQXPL-DTWKUNHWSA-N 1 0 171.240 0.590 10 30 ACEERO C[NH+]1CC(CC=O)C1 107395477 573550804 /nfs/dbraw/zinc/55/08/04/573550804.db2.gz NILDFBBUVMNTPT-UHFFFAOYSA-N 1 0 113.160 0.137 10 30 ACEERO Cn1c(C#N)cc2c1C[NH2+]CC2 259502089 573551179 /nfs/dbraw/zinc/55/11/79/573551179.db2.gz AVHVBYDNHVDXPZ-UHFFFAOYSA-N 1 0 161.208 0.542 10 30 ACEERO CC#CC[NH2+][C@H]1CCN(CCOC)C1 308628002 573551194 /nfs/dbraw/zinc/55/11/94/573551194.db2.gz XQMCFTPVCQSALE-NSHDSACASA-N 1 0 196.294 0.320 10 30 ACEERO C=CCCN1C[C@@H]([NH2+]CC)CC1=O 585144080 573551300 /nfs/dbraw/zinc/55/13/00/573551300.db2.gz BLNIXZDGOIYYFL-VIFPVBQESA-N 1 0 182.267 0.773 10 30 ACEERO CCC(CC)([NH2+]CCCC#N)C(N)=O 308627949 573551328 /nfs/dbraw/zinc/55/13/28/573551328.db2.gz XNWZASGEGIUSQE-UHFFFAOYSA-N 1 0 197.282 0.924 10 30 ACEERO C[N@@H+]1CCC[C@@H]([C@H](N)C#N)C1 259119994 573551343 /nfs/dbraw/zinc/55/13/43/573551343.db2.gz RSUHLBFKXLVHHF-HTQZYQBOSA-N 1 0 153.229 0.179 10 30 ACEERO C#CC[NH2+][C@H]1CCCC[C@H]1C(=O)OC 308628302 573551503 /nfs/dbraw/zinc/55/15/03/573551503.db2.gz XUBJYYRRQXUISE-ZJUUUORDSA-N 1 0 195.262 0.941 10 30 ACEERO N#CC1(C[NH+]2CCCC2)COC1 258773293 573552024 /nfs/dbraw/zinc/55/20/24/573552024.db2.gz ZBSAGLUABLPJGQ-UHFFFAOYSA-N 1 0 166.224 0.622 10 30 ACEERO C=CCN1C[C@@H]([NH2+]CCOC)CC1=O 585144180 573552046 /nfs/dbraw/zinc/55/20/46/573552046.db2.gz FAEOGNHALGQKOA-VIFPVBQESA-N 1 0 198.266 0.009 10 30 ACEERO N#CC[C@]1(O)CC[C@H](C[NH3+])C1 259505405 573552224 /nfs/dbraw/zinc/55/22/24/573552224.db2.gz BFSBIUDHGUAFND-JGVFFNPUSA-N 1 0 154.213 0.390 10 30 ACEERO C=CC[NH2+][C@@H]1CC(=O)N(CC(=C)C)C1 585144519 573552234 /nfs/dbraw/zinc/55/22/34/573552234.db2.gz QUXNZGQAECDCSG-SNVBAGLBSA-N 1 0 194.278 0.939 10 30 ACEERO CC#CCN1C[C@H]([NH2+]C(C)C)CC1=O 585144097 573552325 /nfs/dbraw/zinc/55/23/25/573552325.db2.gz BQAYYWHCOAJMEF-SNVBAGLBSA-N 1 0 194.278 0.609 10 30 ACEERO C#C[C@@H](CC)NCN1CCC(=O)CC1 308629537 573552330 /nfs/dbraw/zinc/55/23/30/573552330.db2.gz YIRMXBMHTOQXJH-JTQLQIEISA-N 1 0 194.278 0.610 10 30 ACEERO CC#CCN1C[C@H]([NH2+]C2CC2)CC1=O 585144171 573552514 /nfs/dbraw/zinc/55/25/14/573552514.db2.gz DWNYKUKXLKLLOD-SNVBAGLBSA-N 1 0 192.262 0.363 10 30 ACEERO C[NH+]1CC(CCC=O)C1 107395761 573552527 /nfs/dbraw/zinc/55/25/27/573552527.db2.gz LZLPLRNMWZOPBJ-UHFFFAOYSA-N 1 0 127.187 0.527 10 30 ACEERO C[C@@H](C=O)C1C[NH+](C)C1 107395765 573552714 /nfs/dbraw/zinc/55/27/14/573552714.db2.gz SQYCQTAWXRBOFB-LURJTMIESA-N 1 0 127.187 0.383 10 30 ACEERO C[N@@H+]1CCC[C@H]([C@H](N)C#N)C1 259119996 573552748 /nfs/dbraw/zinc/55/27/48/573552748.db2.gz RSUHLBFKXLVHHF-JGVFFNPUSA-N 1 0 153.229 0.179 10 30 ACEERO N/C(NCC[C@H]1CCCCO1)=[NH+]\O 224295931 573552804 /nfs/dbraw/zinc/55/28/04/573552804.db2.gz NFTKPFBCZPHPOK-SSDOTTSWSA-N 1 0 187.243 0.239 10 30 ACEERO CC#CCCCC[NH2+]C[C@H](O)COC 308629409 573552875 /nfs/dbraw/zinc/55/28/75/573552875.db2.gz YHMFXLLIKZNCCP-NSHDSACASA-N 1 0 199.294 0.777 10 30 ACEERO C[C@H](C=O)C1C[NH+](C)C1 107395766 573552999 /nfs/dbraw/zinc/55/29/99/573552999.db2.gz SQYCQTAWXRBOFB-ZCFIWIBFSA-N 1 0 127.187 0.383 10 30 ACEERO C[N@@H+]1CCC[C@H]([C@@H](N)C#N)C1 259120002 573553165 /nfs/dbraw/zinc/55/31/65/573553165.db2.gz RSUHLBFKXLVHHF-YUMQZZPRSA-N 1 0 153.229 0.179 10 30 ACEERO C#CCN(CC)CC[NH2+]C1CC1 130363360 573553236 /nfs/dbraw/zinc/55/32/36/573553236.db2.gz RDEANAPDFFMTED-UHFFFAOYSA-N 1 0 166.268 0.694 10 30 ACEERO C#CCN(CC)C[C@H](C)[NH2+]C 130364311 573553821 /nfs/dbraw/zinc/55/38/21/573553821.db2.gz APKCUTAIVLUUKR-VIFPVBQESA-N 1 0 154.257 0.549 10 30 ACEERO O=CCC[C@H]1[C@H]2CCC[NH2+][C@@H]12 211906202 573553849 /nfs/dbraw/zinc/55/38/49/573553849.db2.gz ILLDCXJHRMAQBG-HRDYMLBCSA-N 1 0 153.225 0.964 10 30 ACEERO C#CCCC(=O)N[C@@H]1CCC[C@@H]1[NH3+] 236316011 573553883 /nfs/dbraw/zinc/55/38/83/573553883.db2.gz HBTOLXWCXIPECL-DTWKUNHWSA-N 1 0 180.251 0.396 10 30 ACEERO C#CC[NH2+][C@H]1CCCC[C@@H]1C(=O)OC 308628300 573553912 /nfs/dbraw/zinc/55/39/12/573553912.db2.gz XUBJYYRRQXUISE-UWVGGRQHSA-N 1 0 195.262 0.941 10 30 ACEERO C#Cc1ccc(NC(=O)[C@@H](C)[NH3+])cc1 223159613 573554091 /nfs/dbraw/zinc/55/40/91/573554091.db2.gz HFGIJARPARXHCH-MRVPVSSYSA-N 1 0 188.230 0.954 10 30 ACEERO C#CCN(CC)C[C@@H]1COC[C@@H]1[NH2+]C 130361542 573554208 /nfs/dbraw/zinc/55/42/08/573554208.db2.gz NEJJAZMNIKUAJZ-MNOVXSKESA-N 1 0 196.294 0.176 10 30 ACEERO C#CCN(CC)C[C@H]1COC[C@@H]1[NH2+]C 130361755 573554354 /nfs/dbraw/zinc/55/43/54/573554354.db2.gz NEJJAZMNIKUAJZ-QWRGUYRKSA-N 1 0 196.294 0.176 10 30 ACEERO C[N@@H+]1CCC[C@@]2(C[C@@H]2C=O)C1 211905556 573555534 /nfs/dbraw/zinc/55/55/34/573555534.db2.gz KFUMFFLNIRHVRQ-RKDXNWHRSA-N 1 0 153.225 0.917 10 30 ACEERO C[N@@H+]1CC[C@@H](CCC=O)C1 107396608 573556732 /nfs/dbraw/zinc/55/67/32/573556732.db2.gz UTJSVDVQSMDHMN-MRVPVSSYSA-N 1 0 141.214 0.917 10 30 ACEERO C[C@@H](C=O)[C@H]1CC[N@H+](C)C1 107396619 573556751 /nfs/dbraw/zinc/55/67/51/573556751.db2.gz FSWUPROYWRYVKR-YUMQZZPRSA-N 1 0 141.214 0.773 10 30 ACEERO C[N@@H+]1CCCC[C@@H]([C@@H](N)C#N)C1 259507595 573556758 /nfs/dbraw/zinc/55/67/58/573556758.db2.gz BNIQZTISZYXSMK-BDAKNGLRSA-N 1 0 167.256 0.569 10 30 ACEERO C[N@@H+]1CCCC[C@H]([C@H](N)C#N)C1 259507597 573556799 /nfs/dbraw/zinc/55/67/99/573556799.db2.gz BNIQZTISZYXSMK-DTWKUNHWSA-N 1 0 167.256 0.569 10 30 ACEERO C[C@@H](C=O)[C@@H]1CC[N@H+](C)C1 107396613 573557464 /nfs/dbraw/zinc/55/74/64/573557464.db2.gz FSWUPROYWRYVKR-JGVFFNPUSA-N 1 0 141.214 0.773 10 30 ACEERO C[N@@H+]1CC[C@]2(C[C@@H]2CC=O)C1 211905687 573557481 /nfs/dbraw/zinc/55/74/81/573557481.db2.gz RWMMZDCGJFNKHN-IUCAKERBSA-N 1 0 153.225 0.917 10 30 ACEERO C[N@@H+]1CCCC[C@H]([C@@H](N)C#N)C1 259507599 573557510 /nfs/dbraw/zinc/55/75/10/573557510.db2.gz BNIQZTISZYXSMK-IUCAKERBSA-N 1 0 167.256 0.569 10 30 ACEERO C[C@H](C=O)[C@@H]1CC[N@H+](C)C1 107396616 573557951 /nfs/dbraw/zinc/55/79/51/573557951.db2.gz FSWUPROYWRYVKR-HTQZYQBOSA-N 1 0 141.214 0.773 10 30 ACEERO C#CCN(CC)C[C@@H]([NH3+])C(C)C 130378938 573558115 /nfs/dbraw/zinc/55/81/15/573558115.db2.gz HOVBLSPNOZKLRG-SNVBAGLBSA-N 1 0 168.284 0.925 10 30 ACEERO C#CCN(CC)C[C@H]([NH3+])C(C)C 130378704 573558557 /nfs/dbraw/zinc/55/85/57/573558557.db2.gz HOVBLSPNOZKLRG-JTQLQIEISA-N 1 0 168.284 0.925 10 30 ACEERO C[C@H](C=O)[C@H]1CC[N@H+](C)C1 107396622 573558706 /nfs/dbraw/zinc/55/87/06/573558706.db2.gz FSWUPROYWRYVKR-SFYZADRCSA-N 1 0 141.214 0.773 10 30 ACEERO C[C@H]1CN(C)CCC[N@@H+]1CCC=O 235617871 573558899 /nfs/dbraw/zinc/55/88/99/573558899.db2.gz USBIDCQATHEUIZ-JTQLQIEISA-N 1 0 184.283 0.601 10 30 ACEERO C[C@@H](C[NH3+])N(C)c1cc(C#N)cnn1 306660038 573558906 /nfs/dbraw/zinc/55/89/06/573558906.db2.gz PUNJONLTKAWTTH-ZETCQYMHSA-N 1 0 191.238 0.132 10 30 ACEERO CC[NH+](CC)[C@H]1CCNC[C@@H]1C#N 259615035 573559032 /nfs/dbraw/zinc/55/90/32/573559032.db2.gz GIGDNWSWWGLHAS-UWVGGRQHSA-N 1 0 181.283 0.830 10 30 ACEERO C[N@@H+]1CCC[C@@H]2[C@@H](CC=O)[C@@H]21 211906296 573559103 /nfs/dbraw/zinc/55/91/03/573559103.db2.gz FXPYZJMFWDCSGV-IWSPIJDZSA-N 1 0 153.225 0.916 10 30 ACEERO CC[NH+](CC)[C@@H]1CCNC[C@@H]1C#N 259615038 573559343 /nfs/dbraw/zinc/55/93/43/573559343.db2.gz GIGDNWSWWGLHAS-VHSXEESVSA-N 1 0 181.283 0.830 10 30 ACEERO C=CC[C@H]([NH3+])c1ccn(C)n1 83573416 573560748 /nfs/dbraw/zinc/56/07/48/573560748.db2.gz BGXJVPKJGCNBJU-ZETCQYMHSA-N 1 0 151.213 0.996 10 30 ACEERO C#CCC[C@@H]([NH3+])c1ccn(C)n1 83573448 573561027 /nfs/dbraw/zinc/56/10/27/573561027.db2.gz ICAYXEDMHMYCHW-MRVPVSSYSA-N 1 0 163.224 0.833 10 30 ACEERO C#CCCC(=O)N1CCC([NH2+]C)CC1 308623177 573560831 /nfs/dbraw/zinc/56/08/31/573560831.db2.gz XYXIDSGIMYBDIV-UHFFFAOYSA-N 1 0 194.278 0.610 10 30 ACEERO N#Cc1ccncc1N[C@@H]1C[C@@H]1[NH3+] 135797943 573560866 /nfs/dbraw/zinc/56/08/66/573560866.db2.gz LTZNGHALCNIPHX-JGVFFNPUSA-N 1 0 174.207 0.465 10 30 ACEERO C[C@H](C[NH3+])N(C)c1cc(C#N)cnn1 306660037 573560874 /nfs/dbraw/zinc/56/08/74/573560874.db2.gz PUNJONLTKAWTTH-SSDOTTSWSA-N 1 0 191.238 0.132 10 30 ACEERO N#CC[C@H]1NCC[N@@H+]2CCC[C@@H]12 259509494 573561593 /nfs/dbraw/zinc/56/15/93/573561593.db2.gz BSPAAJTYDOQUAQ-BDAKNGLRSA-N 1 0 165.240 0.336 10 30 ACEERO NN1CC[NH+]=C1Nc1ccccc1 145170880 573562200 /nfs/dbraw/zinc/56/22/00/573562200.db2.gz DYLSVZXMCLNYCH-UHFFFAOYSA-N 1 0 176.223 0.453 10 30 ACEERO COCC[NH2+]CS 258774999 573562319 /nfs/dbraw/zinc/56/23/19/573562319.db2.gz ZCZMPJRSOMLMQQ-UHFFFAOYSA-N 1 0 121.205 0.110 10 30 ACEERO C#CCN(CC)CC[NH2+]CCOC 130368806 573562333 /nfs/dbraw/zinc/56/23/33/573562333.db2.gz 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/nfs/dbraw/zinc/62/36/22/573623622.db2.gz LNGFCCWYTBRALO-UHFFFAOYSA-N 1 0 177.207 0.485 10 30 ACEERO C[N@@H+]1CCC[C@@H](O)[C@@H]1CCC#N 259530824 573623734 /nfs/dbraw/zinc/62/37/34/573623734.db2.gz FGVWYXSUDUVBLK-DTWKUNHWSA-N 1 0 168.240 0.745 10 30 ACEERO C[C@@H]([NH3+])CN(C)c1cc(C#N)cnn1 306663159 573623919 /nfs/dbraw/zinc/62/39/19/573623919.db2.gz VDRCZSRCLRGUMX-SSDOTTSWSA-N 1 0 191.238 0.132 10 30 ACEERO [NH3+]C[C@@H]1C[C@@H]1C(=O)C1=COCCC1 715166538 573624422 /nfs/dbraw/zinc/62/44/22/573624422.db2.gz BBAUPKHHSWQVMA-IUCAKERBSA-N 1 0 181.235 0.845 10 30 ACEERO [NH3+]C[C@H]1C[C@H]1C(=O)C1=COCCC1 715166539 573624628 /nfs/dbraw/zinc/62/46/28/573624628.db2.gz BBAUPKHHSWQVMA-RKDXNWHRSA-N 1 0 181.235 0.845 10 30 ACEERO C=C(C)C[N@H+](C)C[C@@H]1CNCCO1 126674601 573624702 /nfs/dbraw/zinc/62/47/02/573624702.db2.gz QNALWKIRFLMZHP-JTQLQIEISA-N 1 0 184.283 0.483 10 30 ACEERO C#CC(C)(C)NC(=O)[C@@](C)([NH3+])CC 86807109 573624753 /nfs/dbraw/zinc/62/47/53/573624753.db2.gz FWOPCEREOSZTLO-JTQLQIEISA-N 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/nfs/dbraw/zinc/62/63/84/573626384.db2.gz LDAAOFMZFIAWRV-UHFFFAOYSA-N 1 0 190.250 0.874 10 30 ACEERO O=C[C@H](F)[C@@H]1CCC[NH2+]1 257837885 573626569 /nfs/dbraw/zinc/62/65/69/573626569.db2.gz MTGOZGHMIFUQDD-WDSKDSINSA-N 1 0 131.150 0.275 10 30 ACEERO CC[C@](C)([NH3+])C(=O)NCCC#N 86801709 573626571 /nfs/dbraw/zinc/62/65/71/573626571.db2.gz FQDULEQJVAXPQG-QMMMGPOBSA-N 1 0 169.228 0.144 10 30 ACEERO C=CCCOCC(=O)N(C)C1C[NH2+]C1 308873194 573626577 /nfs/dbraw/zinc/62/65/77/573626577.db2.gz LQLJBDPFJPJNOG-UHFFFAOYSA-N 1 0 198.266 0.009 10 30 ACEERO C[C@H](C#N)N[C@@H]1CCC[N@H+](C)C1 258824401 573630732 /nfs/dbraw/zinc/63/07/32/573630732.db2.gz PKABLSGINPPSFI-RKDXNWHRSA-N 1 0 167.256 0.582 10 30 ACEERO Cn1cccc1C[C@H](C#N)C[NH3+] 259533371 573631191 /nfs/dbraw/zinc/63/11/91/573631191.db2.gz FLEUXQOGYBJEPS-QMMMGPOBSA-N 1 0 163.224 0.666 10 30 ACEERO C=C(CCO)C[NH2+]C 258073507 573633755 /nfs/dbraw/zinc/63/37/55/573633755.db2.gz FJKVZKFJDKMYKF-UHFFFAOYSA-N 1 0 115.176 0.144 10 30 ACEERO C[C@@]1(C=O)CCCC[NH2+]1 257834752 573634219 /nfs/dbraw/zinc/63/42/19/573634219.db2.gz LKSDXTSIKNVUNP-ZETCQYMHSA-N 1 0 127.187 0.718 10 30 ACEERO C=CCN(CCC)C(=O)CC[NH3+] 126718294 573633885 /nfs/dbraw/zinc/63/38/85/573633885.db2.gz ZAPHWZFYFYAIRJ-UHFFFAOYSA-N 1 0 170.256 0.760 10 30 ACEERO N#Cc1cc(N)ccc1C[NH3+] 306166421 573633998 /nfs/dbraw/zinc/63/39/98/573633998.db2.gz CMXSOSPHYNWXPD-UHFFFAOYSA-N 1 0 147.181 0.599 10 30 ACEERO CNC(=[NH+]N)c1cscc1C 86816911 573634107 /nfs/dbraw/zinc/63/41/07/573634107.db2.gz SNNMSXZPLJEIQJ-UHFFFAOYSA-N 1 0 169.253 0.896 10 30 ACEERO C[C@]1(O)C[NH2+]Cc2cc(C#N)ccc21 238461233 573635238 /nfs/dbraw/zinc/63/52/38/573635238.db2.gz JUDLBHQAHLNIOH-NSHDSACASA-N 1 0 188.230 0.869 10 30 ACEERO Cc1cnccc1C[NH2+]CC#CCO 717516120 573635305 /nfs/dbraw/zinc/63/53/05/573635305.db2.gz WKYCLKFEPHHZLM-UHFFFAOYSA-N 1 0 190.246 0.475 10 30 ACEERO C=C[C@@H](CO)[NH2+]C/C=C\C(=O)OCC 717515968 573635436 /nfs/dbraw/zinc/63/54/36/573635436.db2.gz QUDXUBPMHDDZAK-UDIARPCQSA-N 1 0 199.250 0.242 10 30 ACEERO C[C@H](O)C#CCC[NH+](C)C 238477639 573635763 /nfs/dbraw/zinc/63/57/63/573635763.db2.gz IPIZKJYZHSYZEL-QMMMGPOBSA-N 1 0 141.214 0.322 10 30 ACEERO C=CCNc1ccc(N)c(N)[nH+]1 86829926 573635824 /nfs/dbraw/zinc/63/58/24/573635824.db2.gz HVMDHDFICHZWQC-UHFFFAOYSA-N 1 0 164.212 0.844 10 30 ACEERO C[C@H]([NH2+]CC#CCO)c1cccnc1 717516902 573637126 /nfs/dbraw/zinc/63/71/26/573637126.db2.gz ZWLQOSANABFBIU-JTQLQIEISA-N 1 0 190.246 0.728 10 30 ACEERO C#CC[NH2+][C@H](C)C(C)(C)n1cncn1 308652000 573637199 /nfs/dbraw/zinc/63/71/99/573637199.db2.gz LFHBJKQAQDSNBE-SECBINFHSA-N 1 0 192.266 0.625 10 30 ACEERO C=CC[N@H+](C)CCCNC(=O)C=NO 254852271 573636703 /nfs/dbraw/zinc/63/67/03/573636703.db2.gz SBHAPPAEDOSGBF-UHFFFAOYSA-N 1 0 199.254 0.071 10 30 ACEERO N[NH+]=C(N)[C@@H]1CCc2ccccc21 83802904 573636958 /nfs/dbraw/zinc/63/69/58/573636958.db2.gz OXOUSTQWLNDYQN-SECBINFHSA-N 1 0 175.235 0.947 10 30 ACEERO C[C@]1(C=O)CCCC[NH2+]1 257834751 573636998 /nfs/dbraw/zinc/63/69/98/573636998.db2.gz LKSDXTSIKNVUNP-SSDOTTSWSA-N 1 0 127.187 0.718 10 30 ACEERO C[C@H](C#N)[C@@H](C)[NH2+]C[C@@H]1COCCO1 308651346 573637027 /nfs/dbraw/zinc/63/70/27/573637027.db2.gz KRUFXIPFXOCBHD-OPRDCNLKSA-N 1 0 198.266 0.540 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)NCc1ccco1 126701534 573639485 /nfs/dbraw/zinc/63/94/85/573639485.db2.gz ACMDYHARLGUMBM-SECBINFHSA-N 1 0 194.234 0.799 10 30 ACEERO N[NH+]=C(N)[C@H]1CCc2ccccc21 83802901 573639600 /nfs/dbraw/zinc/63/96/00/573639600.db2.gz OXOUSTQWLNDYQN-VIFPVBQESA-N 1 0 175.235 0.947 10 30 ACEERO CC#CCNC(=O)CC[C@H]1CCC[NH2+]1 308651187 573639653 /nfs/dbraw/zinc/63/96/53/573639653.db2.gz KONIERMBXBOBJG-SNVBAGLBSA-N 1 0 194.278 0.658 10 30 ACEERO C#CC[C@H](C)[NH2+][C@@H](C)CC(=O)N(C)C 308652916 573639676 /nfs/dbraw/zinc/63/96/76/573639676.db2.gz MAILYLJULVUBKG-UWVGGRQHSA-N 1 0 196.294 0.855 10 30 ACEERO C=C(C)C[N@@H+]1C[C@H](O)[C@H](OC)C1 686247654 573639682 /nfs/dbraw/zinc/63/96/82/573639682.db2.gz BDASIHQYULKGFU-DTWKUNHWSA-N 1 0 171.240 0.254 10 30 ACEERO CC[C@H](C#N)N(C)C[C@@H]1C[NH2+]CCO1 126702431 573639752 /nfs/dbraw/zinc/63/97/52/573639752.db2.gz XDJVFVHREVHYBN-ZJUUUORDSA-N 1 0 197.282 0.209 10 30 ACEERO CC[C@@H](C#N)N(C)C[C@@H]1C[NH2+]CCO1 126702214 573639793 /nfs/dbraw/zinc/63/97/93/573639793.db2.gz XDJVFVHREVHYBN-UWVGGRQHSA-N 1 0 197.282 0.209 10 30 ACEERO CN(CCC(C)(C)C#N)C[C@@H](O)C[NH3+] 308652869 573640899 /nfs/dbraw/zinc/64/08/99/573640899.db2.gz LYHMALIVVUNICB-VIFPVBQESA-N 1 0 199.298 0.178 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)NCCC(C)C 126700727 573640913 /nfs/dbraw/zinc/64/09/13/573640913.db2.gz QTKMSERNAUBDAD-SECBINFHSA-N 1 0 182.267 0.499 10 30 ACEERO C[C@@H](C#N)[C@@H](C)[NH2+]CCc1nnc[nH]1 308651988 573640928 /nfs/dbraw/zinc/64/09/28/573640928.db2.gz LEKRKPWOICASAJ-JGVFFNPUSA-N 1 0 193.254 0.485 10 30 ACEERO C[C@@H](CC#N)[NH2+]CCCC(=O)N(C)C 308651464 573641298 /nfs/dbraw/zinc/64/12/98/573641298.db2.gz KSIGSJPARDTXKN-VIFPVBQESA-N 1 0 197.282 0.747 10 30 ACEERO 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/nfs/dbraw/zinc/64/18/16/573641816.db2.gz LEKRKPWOICASAJ-SFYZADRCSA-N 1 0 193.254 0.485 10 30 ACEERO C[C@H](C#N)[C@@H](C)[NH2+]C[C@H]1COCCO1 308651344 573641830 /nfs/dbraw/zinc/64/18/30/573641830.db2.gz KRUFXIPFXOCBHD-BBBLOLIVSA-N 1 0 198.266 0.540 10 30 ACEERO N#C[C@@H]1CC[C@@H]2CC[NH2+][C@@H]12 259537497 573641852 /nfs/dbraw/zinc/64/18/52/573641852.db2.gz GAHIAJFKBISPCU-GJMOJQLCSA-N 1 0 136.198 0.898 10 30 ACEERO C#CC[C@@H](C)[NH2+][C@@H](C)CC(=O)N(C)C 308652918 573641929 /nfs/dbraw/zinc/64/19/29/573641929.db2.gz MAILYLJULVUBKG-ZJUUUORDSA-N 1 0 196.294 0.855 10 30 ACEERO C[C@H](C#N)[C@@H](C)[NH2+]CCc1nnc[nH]1 308651987 573641936 /nfs/dbraw/zinc/64/19/36/573641936.db2.gz LEKRKPWOICASAJ-HTQZYQBOSA-N 1 0 193.254 0.485 10 30 ACEERO C[C@H](CC#N)[NH2+]CCCC(=O)N(C)C 308651463 573641976 /nfs/dbraw/zinc/64/19/76/573641976.db2.gz KSIGSJPARDTXKN-SECBINFHSA-N 1 0 197.282 0.747 10 30 ACEERO CNC(=[NH2+])NN=Cc1ccccc1 263600450 573642018 /nfs/dbraw/zinc/64/20/18/573642018.db2.gz JZRMENSRVKBFRF-UHFFFAOYSA-N 1 0 176.223 0.764 10 30 ACEERO C[C@H](C#N)[C@H](C)[NH2+]C[C@@H]1COCCO1 308651345 573642074 /nfs/dbraw/zinc/64/20/74/573642074.db2.gz KRUFXIPFXOCBHD-KXUCPTDWSA-N 1 0 198.266 0.540 10 30 ACEERO C[C@@H](CC#N)[NH2+]CCc1ncnn1C 308652749 573642148 /nfs/dbraw/zinc/64/21/48/573642148.db2.gz LXGJNYFEYYVXNP-QMMMGPOBSA-N 1 0 193.254 0.249 10 30 ACEERO C[C@@H]1[C@@H](C#N)CCCCN1C(=O)C[NH3+] 259537218 573642450 /nfs/dbraw/zinc/64/24/50/573642450.db2.gz CFXIFGLDLNDYSJ-RKDXNWHRSA-N 1 0 195.266 0.486 10 30 ACEERO C[N@@H+]1CCC[C@@H](C(O)=CC=O)C1 259538668 573642611 /nfs/dbraw/zinc/64/26/11/573642611.db2.gz BQIJRBIEPYWCML-MRVPVSSYSA-N 1 0 169.224 0.486 10 30 ACEERO N#Cc1nn(C2CC2)c2c1CC[NH2+]C2 257838704 573642705 /nfs/dbraw/zinc/64/27/05/573642705.db2.gz LLPJCUVVORQSBG-UHFFFAOYSA-N 1 0 188.234 0.735 10 30 ACEERO N#Cc1ccc(OC[C@H]([NH3+])CO)cc1 308653818 573642886 /nfs/dbraw/zinc/64/28/86/573642886.db2.gz MDRYAUYIFIWIKI-SECBINFHSA-N 1 0 192.218 0.257 10 30 ACEERO CC(=O)N1CC(C[NH2+][C@H](C)CC#N)C1 308653150 573643714 /nfs/dbraw/zinc/64/37/14/573643714.db2.gz MFTFCWIFXRAGHW-MRVPVSSYSA-N 1 0 195.266 0.356 10 30 ACEERO SCC[NH2+]C[C@@H]1CCCO1 107785593 573643733 /nfs/dbraw/zinc/64/37/33/573643733.db2.gz FNQAEGHPSATWPG-ZETCQYMHSA-N 1 0 161.270 0.685 10 30 ACEERO C#CCC[C@@H](O)C[NH2+][C@@H](C)CCCO 308653723 573643802 /nfs/dbraw/zinc/64/38/02/573643802.db2.gz MPGIZFRCHPSHHM-WDEREUQCSA-N 1 0 199.294 0.511 10 30 ACEERO CC(=O)N1CC[C@@H]([NH2+][C@@H](C)CC#N)C1 308654931 573644061 /nfs/dbraw/zinc/64/40/61/573644061.db2.gz NOFMMANOJILJSW-WCBMZHEXSA-N 1 0 195.266 0.499 10 30 ACEERO C#CCOCC[NH2+]Cc1cccnc1 308654605 573644077 /nfs/dbraw/zinc/64/40/77/573644077.db2.gz NEZHOANBOPMZSB-UHFFFAOYSA-N 1 0 190.246 0.821 10 30 ACEERO C#CCC[C@@H](O)C[NH2+][C@H](C)CCCO 308653720 573644229 /nfs/dbraw/zinc/64/42/29/573644229.db2.gz MPGIZFRCHPSHHM-GHMZBOCLSA-N 1 0 199.294 0.511 10 30 ACEERO C=CCC[NH2+]CCNCc1ncco1 308653657 573644673 /nfs/dbraw/zinc/64/46/73/573644673.db2.gz MLZAKLQIEHTCQT-UHFFFAOYSA-N 1 0 195.266 0.930 10 30 ACEERO C#CC[NH2+]CCC(=O)N1CCC[C@@H]1C 308653958 573644729 /nfs/dbraw/zinc/64/47/29/573644729.db2.gz MTRHCPXCUQTJHX-JTQLQIEISA-N 1 0 194.278 0.610 10 30 ACEERO C[C@H](O)[C@@H]([NH3+])c1ccc(C#N)c(N)c1 238464010 573644817 /nfs/dbraw/zinc/64/48/17/573644817.db2.gz IHMOXAJHLJQKBH-QUBYGPBYSA-N 1 0 191.234 0.521 10 30 ACEERO C#CCC[C@H](O)C[NH2+][C@H](C)CCCO 308653721 573644827 /nfs/dbraw/zinc/64/48/27/573644827.db2.gz MPGIZFRCHPSHHM-MNOVXSKESA-N 1 0 199.294 0.511 10 30 ACEERO CC(=O)N1CC(C[NH2+][C@@H](C)CC#N)C1 308653254 573644836 /nfs/dbraw/zinc/64/48/36/573644836.db2.gz MFTFCWIFXRAGHW-QMMMGPOBSA-N 1 0 195.266 0.356 10 30 ACEERO CC(=O)[C@](C)(C#N)C[C@H](O)C[NH+](C)C 308653223 573644856 /nfs/dbraw/zinc/64/48/56/573644856.db2.gz LSPCZIAKMINAFG-UWVGGRQHSA-N 1 0 198.266 0.418 10 30 ACEERO C[N@@H+]1CC[C@@H]2CC[C@H](C#N)CN2CC1 259540584 573644900 /nfs/dbraw/zinc/64/49/00/573644900.db2.gz CMOXGFUOIYCXGL-MNOVXSKESA-N 1 0 193.294 0.926 10 30 ACEERO C[N@@H+]1CC[C@@H]2CC[C@@H](C#N)CN2CC1 259540587 573645080 /nfs/dbraw/zinc/64/50/80/573645080.db2.gz CMOXGFUOIYCXGL-QWRGUYRKSA-N 1 0 193.294 0.926 10 30 ACEERO C[N@@H+]1CC[C@H]2CC[C@@H](C#N)CN2CC1 259540590 573645441 /nfs/dbraw/zinc/64/54/41/573645441.db2.gz CMOXGFUOIYCXGL-WDEREUQCSA-N 1 0 193.294 0.926 10 30 ACEERO CC(=O)[C@@](C)(C#N)C[C@@H](O)C[NH+](C)C 308653222 573645446 /nfs/dbraw/zinc/64/54/46/573645446.db2.gz LSPCZIAKMINAFG-NXEZZACHSA-N 1 0 198.266 0.418 10 30 ACEERO C[C@@H](C[NH2+]CCC#N)N1CCOCC1 308655152 573645530 /nfs/dbraw/zinc/64/55/30/573645530.db2.gz NRUAFYQRTNHBBG-JTQLQIEISA-N 1 0 197.282 0.210 10 30 ACEERO N#Cc1ccc(OC[C@@H]([NH3+])CO)cc1 308653820 573645606 /nfs/dbraw/zinc/64/56/06/573645606.db2.gz MDRYAUYIFIWIKI-VIFPVBQESA-N 1 0 192.218 0.257 10 30 ACEERO CC(=O)[C@@](C)(C#N)C[C@H](O)C[NH+](C)C 308653224 573645712 /nfs/dbraw/zinc/64/57/12/573645712.db2.gz LSPCZIAKMINAFG-VHSXEESVSA-N 1 0 198.266 0.418 10 30 ACEERO CC(=O)N1CC[C@H]([NH2+][C@@H](C)CC#N)C1 308654940 573645802 /nfs/dbraw/zinc/64/58/02/573645802.db2.gz NOFMMANOJILJSW-WPRPVWTQSA-N 1 0 195.266 0.499 10 30 ACEERO CC(=O)N1CC[C@@H]([NH2+][C@H](C)CC#N)C1 308654913 573645821 /nfs/dbraw/zinc/64/58/21/573645821.db2.gz NOFMMANOJILJSW-PSASIEDQSA-N 1 0 195.266 0.499 10 30 ACEERO C[NH+](C)CCC[NH2+]CCS 107785933 573646071 /nfs/dbraw/zinc/64/60/71/573646071.db2.gz RUPGFMVBNKDTER-UHFFFAOYSA-N 1 0 162.302 0.458 10 30 ACEERO Cc1c(C[C@@H](C#N)C[NH3+])nn(C)c1C 259539173 573646104 /nfs/dbraw/zinc/64/61/04/573646104.db2.gz CKUXQEPOIYWGDS-SECBINFHSA-N 1 0 192.266 0.678 10 30 ACEERO C#CCC[C@H](O)C[NH2+][C@@H](C)CCCO 308653722 573646400 /nfs/dbraw/zinc/64/64/00/573646400.db2.gz MPGIZFRCHPSHHM-QWRGUYRKSA-N 1 0 199.294 0.511 10 30 ACEERO C[N@@H+]1CCC[C@H](C(=O)[C@@H]2CO2)C1 259150024 573648145 /nfs/dbraw/zinc/64/81/45/573648145.db2.gz KJKITZLWBGPLCP-YUMQZZPRSA-N 1 0 169.224 0.296 10 30 ACEERO COc1cc(C#N)cc2[nH+]cc(N)n12 238465967 573648269 /nfs/dbraw/zinc/64/82/69/573648269.db2.gz XJKLPNBXGQZVFR-UHFFFAOYSA-N 1 0 188.190 0.797 10 30 ACEERO C#CCOCC[NH2+][C@H]1CN(C)C[C@H]1C 308663027 573649821 /nfs/dbraw/zinc/64/98/21/573649821.db2.gz RBKPGUKHWIOLIT-MNOVXSKESA-N 1 0 196.294 0.176 10 30 ACEERO C#CCOCC[NH2+][C@@H]1CN(C)C[C@H]1C 308663022 573650050 /nfs/dbraw/zinc/65/00/50/573650050.db2.gz RBKPGUKHWIOLIT-GHMZBOCLSA-N 1 0 196.294 0.176 10 30 ACEERO COc1nn(C)cc1C[C@H](C#N)C[NH3+] 259539051 573650056 /nfs/dbraw/zinc/65/00/56/573650056.db2.gz CJSZTBDOLPEXDD-ZETCQYMHSA-N 1 0 194.238 0.070 10 30 ACEERO Cc1ccccc1CC(=O)NC(N)=[NH2+] 238466097 573650427 /nfs/dbraw/zinc/65/04/27/573650427.db2.gz PNZYXKWVHUJAGF-UHFFFAOYSA-N 1 0 191.234 0.338 10 30 ACEERO C[C@H](O)[C@@H]([NH3+])c1ccc(N)cc1C#N 238465709 573650496 /nfs/dbraw/zinc/65/04/96/573650496.db2.gz YCHCZQXLTSQOAE-QUBYGPBYSA-N 1 0 191.234 0.521 10 30 ACEERO CCC[NH+]1CCN(CC[C@H]2CO2)CC1 308658076 573650512 /nfs/dbraw/zinc/65/05/12/573650512.db2.gz OJUAWTRRURWNBC-NSHDSACASA-N 1 0 198.310 0.803 10 30 ACEERO C#CCOCC[NH2+][C@H]1CN(C)C[C@@H]1C 308663030 573650709 /nfs/dbraw/zinc/65/07/09/573650709.db2.gz RBKPGUKHWIOLIT-QWRGUYRKSA-N 1 0 196.294 0.176 10 30 ACEERO C#CC[NH2+]CCC(=O)N1CC[C@H](C)C1 308655922 573650823 /nfs/dbraw/zinc/65/08/23/573650823.db2.gz ODCMFYAHEXRGPZ-JTQLQIEISA-N 1 0 194.278 0.468 10 30 ACEERO C=CC[NH2+]CC(=O)NCc1ccoc1 130693792 573651093 /nfs/dbraw/zinc/65/10/93/573651093.db2.gz XUJPETBIWATTGW-UHFFFAOYSA-N 1 0 194.234 0.671 10 30 ACEERO CN1CCC[C@H]([NH2+]CCCS)C1 258836314 573651188 /nfs/dbraw/zinc/65/11/88/573651188.db2.gz HQFSEKGWCFKDRB-VIFPVBQESA-N 1 0 188.340 0.990 10 30 ACEERO CN(CC[C@H]1CO1)CC[NH+]1CCCC1 308656677 573652214 /nfs/dbraw/zinc/65/22/14/573652214.db2.gz NUSRJWPPTCZWNA-NSHDSACASA-N 1 0 198.310 0.803 10 30 ACEERO C[NH2+][C@@H](CS)[C@H]1CC[N@H+](C)C1 259151734 573652288 /nfs/dbraw/zinc/65/22/88/573652288.db2.gz NAIHRVHUJOKIPN-YUMQZZPRSA-N 1 0 174.313 0.456 10 30 ACEERO CN(CC[C@@H]1CO1)CC[NH+]1CCCC1 308656676 573652354 /nfs/dbraw/zinc/65/23/54/573652354.db2.gz NUSRJWPPTCZWNA-LLVKDONJSA-N 1 0 198.310 0.803 10 30 ACEERO CN(C)[C@H](C=O)[C@H]1CC[N@H+](C)C1 259543430 573652464 /nfs/dbraw/zinc/65/24/64/573652464.db2.gz NWXZIZWLHSSMGB-DTWKUNHWSA-N 1 0 170.256 0.067 10 30 ACEERO C[NH2+]CCN(C)CC(C)(C)C#N 405225558 573652477 /nfs/dbraw/zinc/65/24/77/573652477.db2.gz PRZYDRFPGVEBPD-UHFFFAOYSA-N 1 0 169.272 0.687 10 30 ACEERO CN(C)[C@H](C=O)[C@@H]1CC[N@H+](C)C1 259543434 573652512 /nfs/dbraw/zinc/65/25/12/573652512.db2.gz NWXZIZWLHSSMGB-RKDXNWHRSA-N 1 0 170.256 0.067 10 30 ACEERO CCC[NH+]1CCN(CC[C@@H]2CO2)CC1 308658075 573652592 /nfs/dbraw/zinc/65/25/92/573652592.db2.gz OJUAWTRRURWNBC-LLVKDONJSA-N 1 0 198.310 0.803 10 30 ACEERO CC[N@@H+]1CC[C@H](N(C)CC#N)C1 258506341 573652793 /nfs/dbraw/zinc/65/27/93/573652793.db2.gz DTQOLOOAYPTKIC-VIFPVBQESA-N 1 0 167.256 0.536 10 30 ACEERO N#Cc1ccncc1OC1CC([NH3+])C1 135908881 573653847 /nfs/dbraw/zinc/65/38/47/573653847.db2.gz IDXMBGOPVGJDFS-UHFFFAOYSA-N 1 0 189.218 0.822 10 30 ACEERO CO[C@H](C=O)CCC1([NH3+])CC1 258508847 573653672 /nfs/dbraw/zinc/65/36/72/573653672.db2.gz LCMFHOYLYSKBIP-ZETCQYMHSA-N 1 0 157.213 0.472 10 30 ACEERO N#Cc1ccncc1OCCC[NH3+] 135907136 573653774 /nfs/dbraw/zinc/65/37/74/573653774.db2.gz VADUJISVXLWXGP-UHFFFAOYSA-N 1 0 177.207 0.681 10 30 ACEERO C[C@H](S)c1nnc([C@H](O)C[NH3+])o1 238471062 573654082 /nfs/dbraw/zinc/65/40/82/573654082.db2.gz FEHNZURVTRCODP-IUYQGCFVSA-N 1 0 189.240 0.053 10 30 ACEERO CN(C)[C@@H](C=O)[C@@H]1CC[N@H+](C)C1 259543427 573654102 /nfs/dbraw/zinc/65/41/02/573654102.db2.gz NWXZIZWLHSSMGB-BDAKNGLRSA-N 1 0 170.256 0.067 10 30 ACEERO C[NH2+][C@H](CS)[C@H]1CC[N@H+](C)C1 259151726 573654134 /nfs/dbraw/zinc/65/41/34/573654134.db2.gz NAIHRVHUJOKIPN-JGVFFNPUSA-N 1 0 174.313 0.456 10 30 ACEERO CCO[C@@]1(C=O)CC[N@H+](C)C1 258508623 573654194 /nfs/dbraw/zinc/65/41/94/573654194.db2.gz LBYOREIFUUDUQO-QMMMGPOBSA-N 1 0 157.213 0.296 10 30 ACEERO C[C@]1(N)C(=O)N(O)c2ccccc21 238458135 573654230 /nfs/dbraw/zinc/65/42/30/573654230.db2.gz JUWBDUYQXLTCRC-SECBINFHSA-N 1 0 178.191 0.596 10 30 ACEERO CN1CCC([NH2+]CCS)CC1 107801895 573654471 /nfs/dbraw/zinc/65/44/71/573654471.db2.gz ONLNEQCHDYTRCT-UHFFFAOYSA-N 1 0 174.313 0.600 10 30 ACEERO N#C[C@H]1CC[C@@H](C[NH3+])C1 82411530 573654676 /nfs/dbraw/zinc/65/46/76/573654676.db2.gz NBBVKIKGGIXPTB-RQJHMYQMSA-N 1 0 124.187 0.885 10 30 ACEERO C[C@H](O)[C@@H]([NH3+])C#CC(F)(F)F 238458640 573657083 /nfs/dbraw/zinc/65/70/83/573657083.db2.gz UDBOANTXXSUUMD-WHFBIAKZSA-N 1 0 167.130 0.260 10 30 ACEERO C=CCC[C@@H](C)[NH2+][C@@H](C)C(N)=O 126737646 573660538 /nfs/dbraw/zinc/66/05/38/573660538.db2.gz MXKRETXYUXZDOO-SFYZADRCSA-N 1 0 170.256 0.805 10 30 ACEERO C[C@H]1CN(CCCC#N)CC[NH2+]1 83814656 573658069 /nfs/dbraw/zinc/65/80/69/573658069.db2.gz QYGDCJIFSACSSR-VIFPVBQESA-N 1 0 167.256 0.584 10 30 ACEERO C[C@@H](CC#N)N1CC[NH2+][C@H](C)C1 83814675 573658053 /nfs/dbraw/zinc/65/80/53/573658053.db2.gz LPFSIRUJYSFTGQ-BDAKNGLRSA-N 1 0 167.256 0.582 10 30 ACEERO C[N@@H+]1CC[C@@H](C(C)(C)C[NH2+]CC=O)C1 258848005 573657983 /nfs/dbraw/zinc/65/79/83/573657983.db2.gz IRJGKHMMBREIRB-SNVBAGLBSA-N 1 0 198.310 0.753 10 30 ACEERO C=CC[C@H]1[NH2+]CC[C@H]1O 257843109 573659776 /nfs/dbraw/zinc/65/97/76/573659776.db2.gz OWXXYQMAQKJNGT-RNFRBKRXSA-N 1 0 127.187 0.285 10 30 ACEERO CC(C)c1n[nH]c2c1C[C@@](N)(C#N)C2 259544206 573659816 /nfs/dbraw/zinc/65/98/16/573659816.db2.gz CVEDPBHFECCBNA-JTQLQIEISA-N 1 0 190.250 0.853 10 30 ACEERO C[C@H]([NH2+]CC#CCO)[C@@H]1CCCCO1 717523671 573660045 /nfs/dbraw/zinc/66/00/45/573660045.db2.gz GMTCQYPVSGSHQH-QWRGUYRKSA-N 1 0 197.278 0.529 10 30 ACEERO C[C@@H]([NH2+]CC#CCO)[C@H]1CCCCO1 717523669 573660098 /nfs/dbraw/zinc/66/00/98/573660098.db2.gz GMTCQYPVSGSHQH-GHMZBOCLSA-N 1 0 197.278 0.529 10 30 ACEERO CC[C@H](C#N)N1CC[NH2+][C@H](C)C1 83814618 573660182 /nfs/dbraw/zinc/66/01/82/573660182.db2.gz ITNLKWIEHJHAJY-RKDXNWHRSA-N 1 0 167.256 0.582 10 30 ACEERO CC[C@H](CC#N)N1CC[NH2+][C@H](C)C1 83814846 573660433 /nfs/dbraw/zinc/66/04/33/573660433.db2.gz MWIFITGIEGORIB-NXEZZACHSA-N 1 0 181.283 0.972 10 30 ACEERO C[C@H]([NH2+]CC#CCO)[C@H]1CCCCO1 717523672 573660706 /nfs/dbraw/zinc/66/07/06/573660706.db2.gz GMTCQYPVSGSHQH-WDEREUQCSA-N 1 0 197.278 0.529 10 30 ACEERO Cc1nc2c(n1C)[C@@H](C#N)N(C)C2 259544326 573660822 /nfs/dbraw/zinc/66/08/22/573660822.db2.gz AZBQIKODDSAULI-MRVPVSSYSA-N 1 0 176.223 0.739 10 30 ACEERO C=C[C@H](CO)N[C@@H]1CC[NH2+][C@@H](C)C1 717520789 573661923 /nfs/dbraw/zinc/66/19/23/573661923.db2.gz HAMWCVMOJGLRHK-IVZWLZJFSA-N 1 0 184.283 0.263 10 30 ACEERO C=C[C@H](CO)N[C@H]1CC[NH2+][C@H](C)C1 717520788 573661196 /nfs/dbraw/zinc/66/11/96/573661196.db2.gz HAMWCVMOJGLRHK-BBBLOLIVSA-N 1 0 184.283 0.263 10 30 ACEERO C=C[C@@H](CO)N[C@@H](C)c1ccncn1 717522892 573661374 /nfs/dbraw/zinc/66/13/74/573661374.db2.gz AWAPYBHAMWVHFJ-IUCAKERBSA-N 1 0 193.250 0.674 10 30 ACEERO C[C@H]1CN([C@@H](C)CC#N)CC[NH2+]1 83814676 573661682 /nfs/dbraw/zinc/66/16/82/573661682.db2.gz LPFSIRUJYSFTGQ-IUCAKERBSA-N 1 0 167.256 0.582 10 30 ACEERO C=C[C@@H](CO)NCc1nc(C)c[nH]1 717522824 573661758 /nfs/dbraw/zinc/66/17/58/573661758.db2.gz AHBUBFKEYXMTOE-QMMMGPOBSA-N 1 0 181.239 0.355 10 30 ACEERO C[C@@H](C#N)CN1CC[NH2+][C@H](C)C1 83814723 573661803 /nfs/dbraw/zinc/66/18/03/573661803.db2.gz JDNMPMUODYWAOM-DTWKUNHWSA-N 1 0 167.256 0.440 10 30 ACEERO C[C@@H](C#N)N1CC[NH2+][C@H](C)C1 83814543 573662187 /nfs/dbraw/zinc/66/21/87/573662187.db2.gz CGWAFNCTVQSAJW-SFYZADRCSA-N 1 0 153.229 0.192 10 30 ACEERO N#Cc1cn(CCC[NH3+])cn1 259543994 573662202 /nfs/dbraw/zinc/66/22/02/573662202.db2.gz GQCWFHZCRBBYMF-UHFFFAOYSA-N 1 0 150.185 0.104 10 30 ACEERO Cn1cnc2c1CCN[C@@H]2CCC#N 259544265 573662294 /nfs/dbraw/zinc/66/22/94/573662294.db2.gz CVWULGQBZFUWNS-MRVPVSSYSA-N 1 0 190.250 0.911 10 30 ACEERO C=CC[NH2+]C/C=C/C(=O)OCC 83824061 573665028 /nfs/dbraw/zinc/66/50/28/573665028.db2.gz BDIOUQQUXWTTCU-AATRIKPKSA-N 1 0 169.224 0.881 10 30 ACEERO C[C@H]1[NH2+]CCO[C@H]1C1C=CC(=O)C=C1 238474585 573664433 /nfs/dbraw/zinc/66/44/33/573664433.db2.gz RNRGZLXTHAVQST-LDYMZIIASA-N 1 0 193.246 0.675 10 30 ACEERO C=CC[NH2+]C[C@H](O)CCC(=O)OC 258861117 573664814 /nfs/dbraw/zinc/66/48/14/573664814.db2.gz CCGHIGNHGSBJMA-MRVPVSSYSA-N 1 0 187.239 0.076 10 30 ACEERO C[N@H+](CCC=O)[C@H]1CN2CCC1CC2 308661604 573666968 /nfs/dbraw/zinc/66/69/68/573666968.db2.gz QCLKPRAVKUOVRG-NSHDSACASA-N 1 0 196.294 0.601 10 30 ACEERO C#C[C@@H](COC)[NH2+]C[C@@H]1CCSC1 308416343 573665986 /nfs/dbraw/zinc/66/59/86/573665986.db2.gz NGVLAEZCKKQGQL-UWVGGRQHSA-N 1 0 199.319 0.977 10 30 ACEERO CCC/[NH+]=C(/NN)[C@@H]1C[C@@H]1OC 689909264 573666089 /nfs/dbraw/zinc/66/60/89/573666089.db2.gz RRNHZGXRJYDSCV-RQJHMYQMSA-N 1 0 171.244 0.293 10 30 ACEERO C#C[C@H](COC)[NH2+]C[C@H]1CCSC1 308416339 573666104 /nfs/dbraw/zinc/66/61/04/573666104.db2.gz NGVLAEZCKKQGQL-NXEZZACHSA-N 1 0 199.319 0.977 10 30 ACEERO C[N@H+](CCC=O)[C@@H]1CN2CCC1CC2 308661603 573666291 /nfs/dbraw/zinc/66/62/91/573666291.db2.gz QCLKPRAVKUOVRG-LLVKDONJSA-N 1 0 196.294 0.601 10 30 ACEERO C[NH+](C)CC[C@H]1CC(=O)C[C@H](C#N)N1 259546384 573666646 /nfs/dbraw/zinc/66/66/46/573666646.db2.gz CZJOCZRNEIDPFW-DTWKUNHWSA-N 1 0 195.266 0.151 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)NCc1ccoc1 130716506 573666710 /nfs/dbraw/zinc/66/67/10/573666710.db2.gz TUEVIJXORHXWBQ-SECBINFHSA-N 1 0 192.218 0.246 10 30 ACEERO Cn1ncnc1[C@H]1CC[NH2+]C[C@H]1C#N 259546319 573666838 /nfs/dbraw/zinc/66/68/38/573666838.db2.gz CYOGBYCIZQWNNR-SFYZADRCSA-N 1 0 191.238 0.032 10 30 ACEERO CC1(C)CCCC[C@@H]1NC(N)=[NH+]N 86878774 573670972 /nfs/dbraw/zinc/67/09/72/573670972.db2.gz FMQGWPXJZPBYSV-ZETCQYMHSA-N 1 0 184.287 0.733 10 30 ACEERO C=CC[C@@](O)(C[NH3+])C1CC1 150138409 573672408 /nfs/dbraw/zinc/67/24/08/573672408.db2.gz WYBOSVMTMWEGCO-MRVPVSSYSA-N 1 0 141.214 0.662 10 30 ACEERO Cc1occc1C=NNC(N)=[NH2+] 321029424 573669288 /nfs/dbraw/zinc/66/92/88/573669288.db2.gz XJYSDHUAFOFZFK-UHFFFAOYSA-N 1 0 166.184 0.405 10 30 ACEERO C#CCONC(=O)CC[C@H]1CCC[NH2+]1 308661098 573669722 /nfs/dbraw/zinc/66/97/22/573669722.db2.gz PYJRTYPBDPODHU-SECBINFHSA-N 1 0 196.250 0.200 10 30 ACEERO C[P+](C)(C)C[C@@H]([NH3+])CC(=O)[O-] 144647599 573669993 /nfs/dbraw/zinc/66/99/93/573669993.db2.gz DYKIKLYPXRQQSC-LURJTMIESA-O 1 0 178.192 0.695 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)NCc1ccoc1 130716868 573670049 /nfs/dbraw/zinc/67/00/49/573670049.db2.gz CJBVHWBTPPXKLE-SECBINFHSA-N 1 0 194.234 0.799 10 30 ACEERO C=C[C@@H](CO)[NH2+]Cc1cnc(CC)[nH]1 717525627 573670431 /nfs/dbraw/zinc/67/04/31/573670431.db2.gz PEYBARUHNSBIOS-QMMMGPOBSA-N 1 0 195.266 0.609 10 30 ACEERO C[C@H]1C[NH2+]C[C@H](C#N)C1 238475962 573670618 /nfs/dbraw/zinc/67/06/18/573670618.db2.gz KLKXWOZRCZWLNA-RQJHMYQMSA-N 1 0 124.187 0.756 10 30 ACEERO C=CCNC(NCC(C)C)=[NH+]C 308411831 573670707 /nfs/dbraw/zinc/67/07/07/573670707.db2.gz OQYUBEOANMNXND-UHFFFAOYSA-N 1 0 169.272 0.993 10 30 ACEERO C[C@@H]1[NH2+]C[C@H]2CCCN2[C@@H]1CC#N 259547105 573670747 /nfs/dbraw/zinc/67/07/47/573670747.db2.gz CQUVMIVNRJXAMD-IVZWLZJFSA-N 1 0 179.267 0.725 10 30 ACEERO C#CCN(CC=C)C[C@H]1COCC[NH2+]1 308661264 573670862 /nfs/dbraw/zinc/67/08/62/573670862.db2.gz PWFNNIIIQMAHSN-NSHDSACASA-N 1 0 194.278 0.096 10 30 ACEERO CN(CC#CC(C)(C)C)C[C@@H](O)C[NH3+] 308667369 573670906 /nfs/dbraw/zinc/67/09/06/573670906.db2.gz TXEYBXWZNAVSIN-JTQLQIEISA-N 1 0 198.310 0.287 10 30 ACEERO C#CC[NH2+][C@@H](CC)Cn1cncn1 308412287 573671233 /nfs/dbraw/zinc/67/12/33/573671233.db2.gz LYYMTRDGGYPJIC-VIFPVBQESA-N 1 0 178.239 0.280 10 30 ACEERO C=C[C@@H]1CCCC[N@H+]1CCC(N)=O 308411273 573671261 /nfs/dbraw/zinc/67/12/61/573671261.db2.gz ONJAJPWCBIXYML-SECBINFHSA-N 1 0 182.267 0.902 10 30 ACEERO C#CCC[C@@H](O)C[NH2+][C@@H]1CCOC1 393547235 573671328 /nfs/dbraw/zinc/67/13/28/573671328.db2.gz IUTJLZHCFPRALB-NXEZZACHSA-N 1 0 183.251 0.139 10 30 ACEERO C=CCNC(=[NH2+])NC[C@@H](C)OC 308411029 573671376 /nfs/dbraw/zinc/67/13/76/573671376.db2.gz OHKJKLQUTHFCND-SSDOTTSWSA-N 1 0 171.244 0.112 10 30 ACEERO COc1nc(C[C@@H](C#N)C[NH3+])cs1 259550620 573673732 /nfs/dbraw/zinc/67/37/32/573673732.db2.gz DIIYOWIZCWMUBY-ZCFIWIBFSA-N 1 0 197.263 0.793 10 30 ACEERO CC1(C)CCC[C@@H]1NC(N)=[NH+]N 86878724 573671482 /nfs/dbraw/zinc/67/14/82/573671482.db2.gz DHCMBZUVYILDQP-LURJTMIESA-N 1 0 170.260 0.343 10 30 ACEERO CN(CS)[C@H]1CC[N@H+](C)C1 258866861 573671528 /nfs/dbraw/zinc/67/15/28/573671528.db2.gz GGRIWFBDVMAMGV-ZETCQYMHSA-N 1 0 160.286 0.510 10 30 ACEERO C[C@@H]1[NH2+]C[C@H]2CCCN2[C@H]1CC#N 259547100 573671677 /nfs/dbraw/zinc/67/16/77/573671677.db2.gz CQUVMIVNRJXAMD-AEJSXWLSSA-N 1 0 179.267 0.725 10 30 ACEERO C#CCC[C@H](O)C[NH2+][C@H]1CCOC1 393547237 573671808 /nfs/dbraw/zinc/67/18/08/573671808.db2.gz IUTJLZHCFPRALB-UWVGGRQHSA-N 1 0 183.251 0.139 10 30 ACEERO CC1(C)CCC[C@H]1NC(N)=[NH+]N 86878727 573671822 /nfs/dbraw/zinc/67/18/22/573671822.db2.gz DHCMBZUVYILDQP-ZCFIWIBFSA-N 1 0 170.260 0.343 10 30 ACEERO C#Cc1ccc([C@H]([NH3+])CO)cn1 144667415 573671878 /nfs/dbraw/zinc/67/18/78/573671878.db2.gz JOTAUHBAXDNLGW-SECBINFHSA-N 1 0 162.192 0.055 10 30 ACEERO C=CCC[N@H+]1CCC[C@H](C(N)=O)C1 308411155 573671936 /nfs/dbraw/zinc/67/19/36/573671936.db2.gz OJUXQLWJGLJIFT-VIFPVBQESA-N 1 0 182.267 0.760 10 30 ACEERO C#CCNC(=O)C[N@H+]1CC[C@@H]1CC 308412378 573672046 /nfs/dbraw/zinc/67/20/46/573672046.db2.gz PAEMBOQQWFARDK-VIFPVBQESA-N 1 0 180.251 0.220 10 30 ACEERO C#Cc1ccc([C@@H]([NH3+])CO)cn1 144667207 573672145 /nfs/dbraw/zinc/67/21/45/573672145.db2.gz JOTAUHBAXDNLGW-VIFPVBQESA-N 1 0 162.192 0.055 10 30 ACEERO C=CCC[N@H+]1CCC[C@@H](C(N)=O)C1 308411144 573672247 /nfs/dbraw/zinc/67/22/47/573672247.db2.gz OJUXQLWJGLJIFT-SECBINFHSA-N 1 0 182.267 0.760 10 30 ACEERO C=CCNC(=[NH2+])NC[C@H](C)OC 308411030 573672652 /nfs/dbraw/zinc/67/26/52/573672652.db2.gz OHKJKLQUTHFCND-ZETCQYMHSA-N 1 0 171.244 0.112 10 30 ACEERO C[C@H]1C[C@@H](C(=O)NCCC#N)CC[NH2+]1 235633084 573672774 /nfs/dbraw/zinc/67/27/74/573672774.db2.gz WORBTXOIHRTXCA-IUCAKERBSA-N 1 0 195.266 0.404 10 30 ACEERO C=C[C@H]1CCCC[N@H+]1CCC(N)=O 308411281 573672882 /nfs/dbraw/zinc/67/28/82/573672882.db2.gz ONJAJPWCBIXYML-VIFPVBQESA-N 1 0 182.267 0.902 10 30 ACEERO CN(CCCC#N)C[C@@H]1C[NH2+]CCO1 126759769 573672960 /nfs/dbraw/zinc/67/29/60/573672960.db2.gz BMMCYCGGXNOVKB-JTQLQIEISA-N 1 0 197.282 0.210 10 30 ACEERO C#CCNC(=O)C[N@H+]1CC[C@H]1CC 308412377 573673108 /nfs/dbraw/zinc/67/31/08/573673108.db2.gz PAEMBOQQWFARDK-SECBINFHSA-N 1 0 180.251 0.220 10 30 ACEERO C=C[C@H](CO)[NH2+]Cc1cnc(CC)[nH]1 717525626 573673271 /nfs/dbraw/zinc/67/32/71/573673271.db2.gz PEYBARUHNSBIOS-MRVPVSSYSA-N 1 0 195.266 0.609 10 30 ACEERO CN(CCCC#N)C[C@H]1C[NH2+]CCO1 126759989 573673305 /nfs/dbraw/zinc/67/33/05/573673305.db2.gz BMMCYCGGXNOVKB-SNVBAGLBSA-N 1 0 197.282 0.210 10 30 ACEERO CC1(C)CCCC[C@H]1NC(N)=[NH+]N 86878777 573673574 /nfs/dbraw/zinc/67/35/74/573673574.db2.gz FMQGWPXJZPBYSV-SSDOTTSWSA-N 1 0 184.287 0.733 10 30 ACEERO C[C@@H]1[NH2+]C[C@@H]2CCCN2[C@H]1CC#N 259547103 573673605 /nfs/dbraw/zinc/67/36/05/573673605.db2.gz CQUVMIVNRJXAMD-GUBZILKMSA-N 1 0 179.267 0.725 10 30 ACEERO C=C(C[NH3+])[C@H]1CCCCS1(=O)=O 258076257 573673615 /nfs/dbraw/zinc/67/36/15/573673615.db2.gz FPGPCPHPVZENTQ-MRVPVSSYSA-N 1 0 189.280 0.469 10 30 ACEERO N#C[C@H]1[C@H]2[C@@H](c3ccno3)[NH2+]C[C@H]21 259546596 573675345 /nfs/dbraw/zinc/67/53/45/573675345.db2.gz BHNGDEUNDZNMSR-HSLWUYEYSA-N 1 0 175.191 0.705 10 30 ACEERO COc1nc(C[C@H](C#N)C[NH3+])cs1 259550619 573673924 /nfs/dbraw/zinc/67/39/24/573673924.db2.gz DIIYOWIZCWMUBY-LURJTMIESA-N 1 0 197.263 0.793 10 30 ACEERO C=C(C[NH3+])[C@@H]1CCCCS1(=O)=O 258076260 573673925 /nfs/dbraw/zinc/67/39/25/573673925.db2.gz FPGPCPHPVZENTQ-QMMMGPOBSA-N 1 0 189.280 0.469 10 30 ACEERO C#CCC[C@@H](O)C[NH2+][C@H]1CCOC1 393547239 573673955 /nfs/dbraw/zinc/67/39/55/573673955.db2.gz IUTJLZHCFPRALB-VHSXEESVSA-N 1 0 183.251 0.139 10 30 ACEERO N#C[C@H]1[C@H]2[C@H](c3ccno3)[NH2+]C[C@H]21 259546592 573673984 /nfs/dbraw/zinc/67/39/84/573673984.db2.gz BHNGDEUNDZNMSR-BUVSBJAHSA-N 1 0 175.191 0.705 10 30 ACEERO CN(CS)[C@@H]1CC[N@H+](C)C1 258866856 573674115 /nfs/dbraw/zinc/67/41/15/573674115.db2.gz GGRIWFBDVMAMGV-SSDOTTSWSA-N 1 0 160.286 0.510 10 30 ACEERO C#CCN(CC)c1cncc(C[NH3+])n1 130808124 573674193 /nfs/dbraw/zinc/67/41/93/573674193.db2.gz ZJOAHQYXPMOAJV-UHFFFAOYSA-N 1 0 190.250 0.395 10 30 ACEERO C=CCCCNC(=O)C1([NH3+])CCC1 393588255 573674280 /nfs/dbraw/zinc/67/42/80/573674280.db2.gz YTBWIQPHYKGGNL-UHFFFAOYSA-N 1 0 182.267 0.950 10 30 ACEERO [NH3+]C1(C(=O)Nn2cccc2)CC1 83825488 573674355 /nfs/dbraw/zinc/67/43/55/573674355.db2.gz YCKWZESZZBGILF-UHFFFAOYSA-N 1 0 165.196 0.699 10 30 ACEERO O=CC[NH2+]CCc1ccc[nH]1 258870792 573674462 /nfs/dbraw/zinc/67/44/62/573674462.db2.gz KZKMNDFQGUYEMZ-UHFFFAOYSA-N 1 0 152.197 0.346 10 30 ACEERO CC[C@@H](C[NH3+])CS 258078678 573674623 /nfs/dbraw/zinc/67/46/23/573674623.db2.gz JCAFIYCSLFCLQU-YFKPBYRVSA-N 1 0 119.233 0.901 10 30 ACEERO O=CC(F)(F)C1C[NH2+]C1 257846462 573675451 /nfs/dbraw/zinc/67/54/51/573675451.db2.gz QFYZHEKYACFQQR-UHFFFAOYSA-N 1 0 135.113 0.040 10 30 ACEERO C[C@@H]1CN(CC#N)CC[C@@H]1[NH3+] 86886801 573674673 /nfs/dbraw/zinc/67/46/73/573674673.db2.gz HZTSSDJPKFTYGC-SFYZADRCSA-N 1 0 153.229 0.179 10 30 ACEERO CCNC(=[NH2+])SCCOCCO 308415147 573674682 /nfs/dbraw/zinc/67/46/82/573674682.db2.gz QKQHQIGHFONREM-UHFFFAOYSA-N 1 0 192.284 0.063 10 30 ACEERO C#CC=C1C[NH2+]C1 86881975 573674684 /nfs/dbraw/zinc/67/46/84/573674684.db2.gz GGXWKRMCZRDBMA-UHFFFAOYSA-N 1 0 93.129 0.149 10 30 ACEERO C[C@@H]1[NH2+]C[C@@H]2CCCN2[C@@H]1CC#N 259547108 573674720 /nfs/dbraw/zinc/67/47/20/573674720.db2.gz CQUVMIVNRJXAMD-LPEHRKFASA-N 1 0 179.267 0.725 10 30 ACEERO C#CCN(CC)c1ccc(C[NH3+])cn1 130807928 573674736 /nfs/dbraw/zinc/67/47/36/573674736.db2.gz MCDMXGBCBAZSPH-UHFFFAOYSA-N 1 0 189.262 1.000 10 30 ACEERO N#Cc1cccnc1OCC1([NH3+])CC1 259546778 573674825 /nfs/dbraw/zinc/67/48/25/573674825.db2.gz VWTONTCBVRZTSQ-UHFFFAOYSA-N 1 0 189.218 0.823 10 30 ACEERO C=C[C@@H]1CC[NH2+]C[C@@H]1[C@@H](C)O 238468627 573675136 /nfs/dbraw/zinc/67/51/36/573675136.db2.gz SEJPOOZVUVYMPP-IWSPIJDZSA-N 1 0 155.241 0.779 10 30 ACEERO C[C@H]1CN(CCC#N)CC[C@@H]1[NH3+] 86886710 573675189 /nfs/dbraw/zinc/67/51/89/573675189.db2.gz LJTKRUANKWXUAK-IUCAKERBSA-N 1 0 167.256 0.569 10 30 ACEERO CN[C@H](C#N)CCOCC(F)F 130806105 573675416 /nfs/dbraw/zinc/67/54/16/573675416.db2.gz RDLXDUDNQVHAJD-LURJTMIESA-N 1 0 178.182 0.770 10 30 ACEERO C#CCN(CC)c1cc(C[NH3+])ccn1 130804895 573676227 /nfs/dbraw/zinc/67/62/27/573676227.db2.gz PNAYXGOXNTXJCK-UHFFFAOYSA-N 1 0 189.262 1.000 10 30 ACEERO C[N@@H+]1CC[C@@H]2C[C@@H](C#N)N[C@H]2C1 259548706 573676344 /nfs/dbraw/zinc/67/63/44/573676344.db2.gz BNZUUAVPCOOEAW-VGMNWLOBSA-N 1 0 165.240 0.192 10 30 ACEERO C[C@@H]1CN(CCC#N)CC[C@@H]1[NH3+] 86886709 573676484 /nfs/dbraw/zinc/67/64/84/573676484.db2.gz LJTKRUANKWXUAK-BDAKNGLRSA-N 1 0 167.256 0.569 10 30 ACEERO CCc1cnc([C@@H](C#N)CC[NH3+])cn1 259548638 573676538 /nfs/dbraw/zinc/67/65/38/573676538.db2.gz DEIHPPMOXVWXAR-MRVPVSSYSA-N 1 0 190.250 0.995 10 30 ACEERO C#CC[N@H+](CCO)CCOC=C 238693597 573676623 /nfs/dbraw/zinc/67/66/23/573676623.db2.gz MGDFJMAKAUHJAM-UHFFFAOYSA-N 1 0 169.224 0.074 10 30 ACEERO C#CCN(CC)c1ccnc(C[NH3+])c1 130804429 573676648 /nfs/dbraw/zinc/67/66/48/573676648.db2.gz ZZQVIQHOBQXBDF-UHFFFAOYSA-N 1 0 189.262 1.000 10 30 ACEERO N#Cc1nncn1C1CC[NH2+]CC1 259550808 573676668 /nfs/dbraw/zinc/67/66/68/573676668.db2.gz BRDNCEKJSKFRPE-UHFFFAOYSA-N 1 0 177.211 0.074 10 30 ACEERO C[NH2+]C[C@@H](O)c1occc1C#N 259548474 573676761 /nfs/dbraw/zinc/67/67/61/573676761.db2.gz BJONDKRVVYBEGO-SSDOTTSWSA-N 1 0 166.180 0.404 10 30 ACEERO N#C[C@@H]1CCC[C@@H]1NC(=O)C1([NH3+])CC1 83835969 573676857 /nfs/dbraw/zinc/67/68/57/573676857.db2.gz DKHAMALHDOPDOG-YUMQZZPRSA-N 1 0 193.250 0.286 10 30 ACEERO CC1(OCCNC(N)=[NH2+])CCC1 308415057 573677074 /nfs/dbraw/zinc/67/70/74/573677074.db2.gz QHJLRLBHUHJNBQ-UHFFFAOYSA-N 1 0 171.244 0.219 10 30 ACEERO CC(C)C[C@@H]1[NH2+]CC[C@@H](O)[C@@H]1C#N 259550943 573677209 /nfs/dbraw/zinc/67/72/09/573677209.db2.gz CZVYLVXOLDUQFQ-KXUCPTDWSA-N 1 0 182.267 0.895 10 30 ACEERO N#C[C@H]1CCC[C@@H]1NC(=O)C1([NH3+])CC1 83835967 573677342 /nfs/dbraw/zinc/67/73/42/573677342.db2.gz DKHAMALHDOPDOG-SFYZADRCSA-N 1 0 193.250 0.286 10 30 ACEERO C[NH2+]C[C@H](O)c1occc1C#N 259548477 573677451 /nfs/dbraw/zinc/67/74/51/573677451.db2.gz BJONDKRVVYBEGO-ZETCQYMHSA-N 1 0 166.180 0.404 10 30 ACEERO N#CC[C@@H]1CO[C@@H]([C@@H]2CCC[NH2+]2)O1 258875291 573677492 /nfs/dbraw/zinc/67/74/92/573677492.db2.gz UAOZJXZHSKDODE-HRDYMLBCSA-N 1 0 182.223 0.394 10 30 ACEERO CCCN(O)C(=O)[C@@H]1CC[NH2+][C@@H]1C 396420201 573677682 /nfs/dbraw/zinc/67/76/82/573677682.db2.gz BPEXKIBXEHMQGX-HTQZYQBOSA-N 1 0 186.255 0.612 10 30 ACEERO CCc1cnc([C@H](C#N)CC[NH3+])cn1 259548641 573677853 /nfs/dbraw/zinc/67/78/53/573677853.db2.gz DEIHPPMOXVWXAR-QMMMGPOBSA-N 1 0 190.250 0.995 10 30 ACEERO C[N@@H+]1CC[C@@H]2C[C@H](C#N)N[C@@H]2C1 259548705 573677949 /nfs/dbraw/zinc/67/79/49/573677949.db2.gz BNZUUAVPCOOEAW-IWSPIJDZSA-N 1 0 165.240 0.192 10 30 ACEERO C=CCN1CCOC[C@@H]1C[NH2+]CC 130810471 573677960 /nfs/dbraw/zinc/67/79/60/573677960.db2.gz JCKOOSQSLHHMOX-JTQLQIEISA-N 1 0 184.283 0.483 10 30 ACEERO C[N@@H+]1CC[C@@H]2C[C@H](C#N)N[C@H]2C1 259548702 573678247 /nfs/dbraw/zinc/67/82/47/573678247.db2.gz BNZUUAVPCOOEAW-HLTSFMKQSA-N 1 0 165.240 0.192 10 30 ACEERO CCCN(O)C(=O)[C@@H]1CC[NH2+][C@H]1C 396420203 573678302 /nfs/dbraw/zinc/67/83/02/573678302.db2.gz BPEXKIBXEHMQGX-JGVFFNPUSA-N 1 0 186.255 0.612 10 30 ACEERO O=CC[NH2+]CCc1cc[nH]c1 258876239 573678354 /nfs/dbraw/zinc/67/83/54/573678354.db2.gz LMUDPGKWAZODNZ-UHFFFAOYSA-N 1 0 152.197 0.346 10 30 ACEERO CC(C)C[C@@H]1[NH2+]CC[C@H](O)[C@@H]1C#N 259550946 573678390 /nfs/dbraw/zinc/67/83/90/573678390.db2.gz CZVYLVXOLDUQFQ-UTLUCORTSA-N 1 0 182.267 0.895 10 30 ACEERO C[N@@H+]1CC[C@H](c2nc(CC=O)co2)C1 258090261 573678427 /nfs/dbraw/zinc/67/84/27/573678427.db2.gz MWWFUTDHMMOTBL-QMMMGPOBSA-N 1 0 194.234 0.835 10 30 ACEERO C[C@H]1CN(CC#N)CC[C@@H]1[NH3+] 86886804 573678430 /nfs/dbraw/zinc/67/84/30/573678430.db2.gz HZTSSDJPKFTYGC-YUMQZZPRSA-N 1 0 153.229 0.179 10 30 ACEERO CCCN(O)C(=O)[C@H]1C[NH2+]C[C@H]1C 396419701 573680009 /nfs/dbraw/zinc/68/00/09/573680009.db2.gz BGWJOGSPSRFEMW-SFYZADRCSA-N 1 0 186.255 0.470 10 30 ACEERO C#CCNC(NCCC)=[NH+]CC 308413038 573680161 /nfs/dbraw/zinc/68/01/61/573680161.db2.gz PKFGTZQOQIBIMI-UHFFFAOYSA-N 1 0 167.256 0.585 10 30 ACEERO Cc1ncc(CC[NH3+])c(/C=N/O)c1O 238469699 573680275 /nfs/dbraw/zinc/68/02/75/573680275.db2.gz KMIHMMIMNASFIW-LFYBBSHMSA-N 1 0 195.222 0.405 10 30 ACEERO C[NH+](C)CCc1cc(C#N)cc(=O)[nH]1 259548613 573680393 /nfs/dbraw/zinc/68/03/93/573680393.db2.gz DEEKKUGEAGPLSC-UHFFFAOYSA-N 1 0 191.234 0.763 10 30 ACEERO Cc1nc(C#N)sc1CC[NH3+] 259548709 573680631 /nfs/dbraw/zinc/68/06/31/573680631.db2.gz BODZOOOSCLPDDU-UHFFFAOYSA-N 1 0 167.237 0.824 10 30 ACEERO N#C[C@H]1CCC[C@H]1NC(=O)C1([NH3+])CC1 83835963 573680633 /nfs/dbraw/zinc/68/06/33/573680633.db2.gz DKHAMALHDOPDOG-HTQZYQBOSA-N 1 0 193.250 0.286 10 30 ACEERO C=CC[C@](O)(C[NH3+])C1CC1 150138618 573680638 /nfs/dbraw/zinc/68/06/38/573680638.db2.gz WYBOSVMTMWEGCO-QMMMGPOBSA-N 1 0 141.214 0.662 10 30 ACEERO C[C@H]1CCC[N@@H+]1CC#CCO 717529925 573680639 /nfs/dbraw/zinc/68/06/39/573680639.db2.gz CBFRTTWDRFRBLL-VIFPVBQESA-N 1 0 153.225 0.466 10 30 ACEERO C[C@@H]([NH3+])Cc1cc(C#N)c(O)cc1O 258090686 573680896 /nfs/dbraw/zinc/68/08/96/573680896.db2.gz NXOOPHVAXBVVLK-ZCFIWIBFSA-N 1 0 192.218 0.859 10 30 ACEERO C[C@H]([NH3+])Cc1cc(C#N)c(O)cc1O 258090681 573680899 /nfs/dbraw/zinc/68/08/99/573680899.db2.gz NXOOPHVAXBVVLK-LURJTMIESA-N 1 0 192.218 0.859 10 30 ACEERO CC(C)C[C@@H]1[NH2+]CC[C@@H](O)[C@H]1C#N 259550945 573680985 /nfs/dbraw/zinc/68/09/85/573680985.db2.gz CZVYLVXOLDUQFQ-LPEHRKFASA-N 1 0 182.267 0.895 10 30 ACEERO C[C@@H](C#N)OCC[N@H+](C)[C@@H](C)CO 308415588 573681091 /nfs/dbraw/zinc/68/10/91/573681091.db2.gz QOOVFQUVMJBXCK-IUCAKERBSA-N 1 0 186.255 0.228 10 30 ACEERO N#C[C@@H]1CCC[C@H]1NC(=O)C1([NH3+])CC1 83835965 573681278 /nfs/dbraw/zinc/68/12/78/573681278.db2.gz DKHAMALHDOPDOG-JGVFFNPUSA-N 1 0 193.250 0.286 10 30 ACEERO C#C[C@@]1(O)CC(C)(C)[NH2+]C[C@@H]1C 238468923 573681315 /nfs/dbraw/zinc/68/13/15/573681315.db2.gz CMKNOEBXSDQKOG-WCBMZHEXSA-N 1 0 167.252 0.759 10 30 ACEERO N#CCC1(CN2CCC[NH2+]CC2)CC1 83853210 573683885 /nfs/dbraw/zinc/68/38/85/573683885.db2.gz WBIIYRQZKPAXSU-UHFFFAOYSA-N 1 0 193.294 0.976 10 30 ACEERO C=C[C@H](CO)[NH2+][C@@H](C)c1cncn1C 308669617 573682970 /nfs/dbraw/zinc/68/29/70/573682970.db2.gz URNWVPPEMRGOKX-DTWKUNHWSA-N 1 0 195.266 0.618 10 30 ACEERO C#CCN(C)Cc1cc(C[NH2+]C)no1 130843921 573683188 /nfs/dbraw/zinc/68/31/88/573683188.db2.gz IQRANQRLHFIUPX-UHFFFAOYSA-N 1 0 193.250 0.459 10 30 ACEERO CC[C@@H]([NH2+]C)C1(C#N)COC1 259155789 573683419 /nfs/dbraw/zinc/68/34/19/573683419.db2.gz IKCABMIKYHRHQU-SSDOTTSWSA-N 1 0 154.213 0.525 10 30 ACEERO N#CCC1(CN2CC[NH2+]CC2)CC1 83853209 573683654 /nfs/dbraw/zinc/68/36/54/573683654.db2.gz CQJBCJNFMYJBTE-UHFFFAOYSA-N 1 0 179.267 0.585 10 30 ACEERO C=C[C@H](CO)[NH2+][C@H](C)c1cncn1C 308669626 573683676 /nfs/dbraw/zinc/68/36/76/573683676.db2.gz URNWVPPEMRGOKX-RKDXNWHRSA-N 1 0 195.266 0.618 10 30 ACEERO C#C[C@]1(O)CC[N@H+](CCCCF)C1 308420772 573683695 /nfs/dbraw/zinc/68/36/95/573683695.db2.gz SVRZQRJUTPGZHN-JTQLQIEISA-N 1 0 185.242 0.806 10 30 ACEERO C[C@H](CC#N)N1CC[NH2+]CC1(C)C 83842715 573683824 /nfs/dbraw/zinc/68/38/24/573683824.db2.gz RPPOWSCRMWIFGV-SECBINFHSA-N 1 0 181.283 0.972 10 30 ACEERO Cn1ccc([C@@H]2CC[NH2+]C[C@@H]2C#N)n1 259556642 573683825 /nfs/dbraw/zinc/68/38/25/573683825.db2.gz DUSMKTCNGOOXDV-DTWKUNHWSA-N 1 0 190.250 0.637 10 30 ACEERO C[C@@H](CCC#N)[NH2+]C[C@H](O)CN(C)C 308672485 573684050 /nfs/dbraw/zinc/68/40/50/573684050.db2.gz VJNFGUVYMFRHEB-UWVGGRQHSA-N 1 0 199.298 0.191 10 30 ACEERO C[C@H](C#N)N1CC[NH2+]CC1(C)C 83842799 573684055 /nfs/dbraw/zinc/68/40/55/573684055.db2.gz PHVUPMFSNYPHQH-MRVPVSSYSA-N 1 0 167.256 0.582 10 30 ACEERO C[NH2+]CC1(CC#N)CC1 83853447 573684291 /nfs/dbraw/zinc/68/42/91/573684291.db2.gz QFRUWYROWKAQHX-UHFFFAOYSA-N 1 0 124.187 0.900 10 30 ACEERO C[C@@H](C#N)CN1CC[NH2+]CC1(C)C 83842643 573684332 /nfs/dbraw/zinc/68/43/32/573684332.db2.gz CMKKNEPWKPOIPN-VIFPVBQESA-N 1 0 181.283 0.830 10 30 ACEERO CC#CCN1CC[NH2+]CC1(C)C 83842692 573684351 /nfs/dbraw/zinc/68/43/51/573684351.db2.gz QOJSMIWCFYIGBE-UHFFFAOYSA-N 1 0 166.268 0.694 10 30 ACEERO C/C(=N/CC[NH3+])c1ccccn1 238470138 573684354 /nfs/dbraw/zinc/68/43/54/573684354.db2.gz UZCSVCGCWRZYOO-FLIBITNWSA-N 1 0 163.224 0.849 10 30 ACEERO N[NH+]=C(N)SCC1CCC1 83842290 573684508 /nfs/dbraw/zinc/68/45/08/573684508.db2.gz RKSHYEJNVWVZSN-UHFFFAOYSA-N 1 0 159.258 0.708 10 30 ACEERO N#CCC1(COC2C[NH2+]C2)CC1 83854635 573684566 /nfs/dbraw/zinc/68/45/66/573684566.db2.gz FXKSBQGTRITXPF-UHFFFAOYSA-N 1 0 166.224 0.669 10 30 ACEERO C[C@@H](CCC#N)[NH2+]C[C@@H](O)CN(C)C 308672486 573684611 /nfs/dbraw/zinc/68/46/11/573684611.db2.gz VJNFGUVYMFRHEB-VHSXEESVSA-N 1 0 199.298 0.191 10 30 ACEERO C#CC[NH2+]CC1(CC#N)CC1 83853466 573684631 /nfs/dbraw/zinc/68/46/31/573684631.db2.gz MDKIJYMMCZKOAG-UHFFFAOYSA-N 1 0 148.209 0.903 10 30 ACEERO C#C[C@@]1(O)CC[N@H+](CCCCF)C1 308420773 573684761 /nfs/dbraw/zinc/68/47/61/573684761.db2.gz SVRZQRJUTPGZHN-SNVBAGLBSA-N 1 0 185.242 0.806 10 30 ACEERO CN1CC[C@H]([NH2+]CC2(C#N)CC2)C1 258880008 573684798 /nfs/dbraw/zinc/68/47/98/573684798.db2.gz IVDRZJVBWVDSHB-VIFPVBQESA-N 1 0 179.267 0.584 10 30 ACEERO C#CC[NH2+][C@@H](C)C1C=C=NC(C)=N1 642833835 573684800 /nfs/dbraw/zinc/68/48/00/573684800.db2.gz ZOKHYTIFDDLFNJ-QMMMGPOBSA-N 1 0 174.227 0.112 10 30 ACEERO C=C[C@@H](CO)[NH2+][C@@H](C)c1cncn1C 308669622 573684918 /nfs/dbraw/zinc/68/49/18/573684918.db2.gz URNWVPPEMRGOKX-IUCAKERBSA-N 1 0 195.266 0.618 10 30 ACEERO C[C@H](CCC#N)[NH2+]C[C@@H](O)CN(C)C 308672484 573685049 /nfs/dbraw/zinc/68/50/49/573685049.db2.gz VJNFGUVYMFRHEB-NXEZZACHSA-N 1 0 199.298 0.191 10 30 ACEERO C[C@@H]1C[NH2+]CCN1CC1(CC#N)CC1 83854909 573687173 /nfs/dbraw/zinc/68/71/73/573687173.db2.gz HZDOVLUCZYBMGR-SNVBAGLBSA-N 1 0 193.294 0.974 10 30 ACEERO N#CC[C@@H]1CCOC[C@@H]1[NH3+] 258510864 573686848 /nfs/dbraw/zinc/68/68/48/573686848.db2.gz LHBDGWWXUVXHOM-RQJHMYQMSA-N 1 0 140.186 0.264 10 30 ACEERO C#CCN(C)[C@@H](C)CC[NH2+]C 130852730 573686900 /nfs/dbraw/zinc/68/69/00/573686900.db2.gz UTQJFNGDDVRXBH-VIFPVBQESA-N 1 0 154.257 0.549 10 30 ACEERO C[C@H]1CN(CC2(CC#N)CC2)CC[NH2+]1 83854985 573686917 /nfs/dbraw/zinc/68/69/17/573686917.db2.gz MZOWJPBACDSUAG-JTQLQIEISA-N 1 0 193.294 0.974 10 30 ACEERO C#CC[C@@H](C)[NH2+]CN1CCC(=O)CC1 308671282 573686953 /nfs/dbraw/zinc/68/69/53/573686953.db2.gz VEJQQLYEBVAZSU-SNVBAGLBSA-N 1 0 194.278 0.610 10 30 ACEERO C=CCC(=O)NC[C@H]([NH3+])C1CC1 150317147 573686959 /nfs/dbraw/zinc/68/69/59/573686959.db2.gz SNKGCGGMBGRNJO-QMMMGPOBSA-N 1 0 168.240 0.416 10 30 ACEERO C[C@@H]([NH3+])c1cc(C#N)n[nH]1 259556371 573686960 /nfs/dbraw/zinc/68/69/60/573686960.db2.gz WIWPHJAIBDDWSP-SCSAIBSYSA-N 1 0 136.158 0.301 10 30 ACEERO CC1(C)C[NH2+]CCN1CC#N 83842705 573687047 /nfs/dbraw/zinc/68/70/47/573687047.db2.gz HLINZAOSAVHUDJ-UHFFFAOYSA-N 1 0 153.229 0.194 10 30 ACEERO C=C[C@@H](CO)[NH2+][C@H](C)c1cncn1C 308669612 573687091 /nfs/dbraw/zinc/68/70/91/573687091.db2.gz URNWVPPEMRGOKX-BDAKNGLRSA-N 1 0 195.266 0.618 10 30 ACEERO CN1CC[C@@H]([NH2+]CC2(C#N)CC2)C1 258878398 573687109 /nfs/dbraw/zinc/68/71/09/573687109.db2.gz IVDRZJVBWVDSHB-SECBINFHSA-N 1 0 179.267 0.584 10 30 ACEERO O=CCc1cnc([C@H]2CC[NH2+]C2)s1 258094501 573688215 /nfs/dbraw/zinc/68/82/15/573688215.db2.gz NBXYVNDWEYQSHA-ZETCQYMHSA-N 1 0 196.275 0.961 10 30 ACEERO Cn1ccc([C@H]2CC[NH2+]C[C@H]2C#N)n1 259556641 573688069 /nfs/dbraw/zinc/68/80/69/573688069.db2.gz DUSMKTCNGOOXDV-BDAKNGLRSA-N 1 0 190.250 0.637 10 30 ACEERO CC(F)(F)CCNC(=O)C#CC[NH3+] 717533748 573688231 /nfs/dbraw/zinc/68/82/31/573688231.db2.gz YHZGJQPPCLADJX-UHFFFAOYSA-N 1 0 190.193 0.110 10 30 ACEERO CSC(=O)C1=CC[NH2+]CC1 258085394 573688246 /nfs/dbraw/zinc/68/82/46/573688246.db2.gz WXWKYFSOIZBKSW-UHFFFAOYSA-N 1 0 157.238 0.796 10 30 ACEERO CCCC[C@@H](C)N(C)C(=O)C#CC[NH3+] 717536056 573688287 /nfs/dbraw/zinc/68/82/87/573688287.db2.gz FUWAWVBABHCPBO-SNVBAGLBSA-N 1 0 196.294 0.986 10 30 ACEERO C#CCOCC[NH2+][C@@H](C)[C@@H](C)OC 308417753 573688408 /nfs/dbraw/zinc/68/84/08/573688408.db2.gz NQTZOINTYIKSGV-VHSXEESVSA-N 1 0 185.267 0.649 10 30 ACEERO C=C(COC)[C@H]([NH3+])[C@H]1C[C@@H]1OCC 690052670 573688442 /nfs/dbraw/zinc/68/84/42/573688442.db2.gz NXVLWBJJUUTLOX-GUBZILKMSA-N 1 0 185.267 0.941 10 30 ACEERO O=CCc1cnc([C@@H]2CC[NH2+]C2)s1 258094499 573689550 /nfs/dbraw/zinc/68/95/50/573689550.db2.gz NBXYVNDWEYQSHA-SSDOTTSWSA-N 1 0 196.275 0.961 10 30 ACEERO C#CCN(C)[C@H](C)C[NH2+]C1CC1 130861808 573688649 /nfs/dbraw/zinc/68/86/49/573688649.db2.gz CYUYPWANRUIWOT-SECBINFHSA-N 1 0 166.268 0.692 10 30 ACEERO C#CCN(C)[C@H](C)C[NH2+]CC 130856399 573688832 /nfs/dbraw/zinc/68/88/32/573688832.db2.gz JUTHNQKWYLQIPW-SECBINFHSA-N 1 0 154.257 0.549 10 30 ACEERO N/C(N[C@H]1CCCSC1)=[NH+]\O 122058574 573689026 /nfs/dbraw/zinc/68/90/26/573689026.db2.gz 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/nfs/dbraw/zinc/70/51/80/573705180.db2.gz ROGHTGZOJBVLFG-UHFFFAOYSA-N 1 0 192.262 0.932 10 30 ACEERO C[N+](C)(C)C1=CC(=O)CC1 238483838 573705425 /nfs/dbraw/zinc/70/54/25/573705425.db2.gz HLTATAJTJXWOIW-UHFFFAOYSA-N 1 0 140.206 0.939 10 30 ACEERO C#CCN(C)[C@@H](CCC)C[NH2+]C 213234320 573705506 /nfs/dbraw/zinc/70/55/06/573705506.db2.gz TYNBJTRMRXOUMA-JTQLQIEISA-N 1 0 168.284 0.940 10 30 ACEERO C#CCN(CC=C)C(=O)CCC[NH2+]C 308691401 573705519 /nfs/dbraw/zinc/70/55/19/573705519.db2.gz ROWMUGYMNXTGBA-UHFFFAOYSA-N 1 0 194.278 0.634 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(C)[C@@H](C)CCC 126866677 573705694 /nfs/dbraw/zinc/70/56/94/573705694.db2.gz LEUSDVIVMHJHQJ-VHSXEESVSA-N 1 0 196.294 0.984 10 30 ACEERO C[C@H](CCO)N[C@H]1CCCO[C@@H]1C#N 308693515 573707774 /nfs/dbraw/zinc/70/77/74/573707774.db2.gz NEXCXCGFANCMNL-KXUCPTDWSA-N 1 0 198.266 0.418 10 30 ACEERO C=CCN1CCOC[C@@H]1C[NH2+]CCC 130862802 573709796 /nfs/dbraw/zinc/70/97/96/573709796.db2.gz SKBARPXEIYKWOG-NSHDSACASA-N 1 0 198.310 0.873 10 30 ACEERO C#C[C@H]([NH3+])Cc1csc(C)n1 83946891 573707968 /nfs/dbraw/zinc/70/79/68/573707968.db2.gz OGWYNEJRDHHQSF-ZETCQYMHSA-N 1 0 166.249 0.955 10 30 ACEERO CN1CC[C@H]([NH2+]CCCS)C1 258888985 573707303 /nfs/dbraw/zinc/70/73/03/573707303.db2.gz MVFGITKFYSVHRQ-QMMMGPOBSA-N 1 0 174.313 0.600 10 30 ACEERO C[C@H](CCO)N[C@@H]1CCCO[C@H]1C#N 308693510 573707360 /nfs/dbraw/zinc/70/73/60/573707360.db2.gz NEXCXCGFANCMNL-BBBLOLIVSA-N 1 0 198.266 0.418 10 30 ACEERO CCCN(O)C(=O)[C@@H]1CC[C@@H]([NH3+])C1 396484058 573707761 /nfs/dbraw/zinc/70/77/61/573707761.db2.gz IFKVLIWTAMLJOS-HTQZYQBOSA-N 1 0 186.255 0.742 10 30 ACEERO C#CCC[C@@H](O)[C@H]1CCCC[NH2+]1 236536260 573707777 /nfs/dbraw/zinc/70/77/77/573707777.db2.gz OCPCVWHPQZDDRT-NXEZZACHSA-N 1 0 167.252 0.903 10 30 ACEERO C[C@@H]1CCCCC[C@H]1NC(N)=[NH+]N 83950015 573707821 /nfs/dbraw/zinc/70/78/21/573707821.db2.gz UGCOCZLJSAHTQB-HTQZYQBOSA-N 1 0 184.287 0.733 10 30 ACEERO CCCN(O)C(=O)[C@H]1CC[C@@H]([NH3+])C1 396484060 573707912 /nfs/dbraw/zinc/70/79/12/573707912.db2.gz IFKVLIWTAMLJOS-JGVFFNPUSA-N 1 0 186.255 0.742 10 30 ACEERO C[C@H]1CCCCC[C@@H]1NC(N)=[NH+]N 83950012 573707930 /nfs/dbraw/zinc/70/79/30/573707930.db2.gz UGCOCZLJSAHTQB-YUMQZZPRSA-N 1 0 184.287 0.733 10 30 ACEERO CCCN(O)C(=O)[C@]1(C)CC[NH2+]C1 396498994 573708047 /nfs/dbraw/zinc/70/80/47/573708047.db2.gz UCTQYNDDJRUZBY-SECBINFHSA-N 1 0 186.255 0.614 10 30 ACEERO C=CCC[C@@H](C)[NH2+]CCC(N)=O 126922927 573708515 /nfs/dbraw/zinc/70/85/15/573708515.db2.gz IZSJKXIJYBEYAY-MRVPVSSYSA-N 1 0 170.256 0.806 10 30 ACEERO C=C(CC)C[NH2+]CC#CCO 717543211 573708654 /nfs/dbraw/zinc/70/86/54/573708654.db2.gz GEULSHRZZJVDFL-UHFFFAOYSA-N 1 0 153.225 0.538 10 30 ACEERO C[C@@H](C1CCC1)N(C)C(=O)C#CC[NH3+] 717543292 573710602 /nfs/dbraw/zinc/71/06/02/573710602.db2.gz HUIJDTAAPDHLOU-VIFPVBQESA-N 1 0 194.278 0.596 10 30 ACEERO CCCN(O)C(=O)[C@H]1C=C[C@H]([NH3+])C1 396494677 573709071 /nfs/dbraw/zinc/70/90/71/573709071.db2.gz PTSPXMMVVGOTCW-YUMQZZPRSA-N 1 0 184.239 0.518 10 30 ACEERO C#CCC[C@@H](O)[C@@H]1CCCC[NH2+]1 236536123 573709441 /nfs/dbraw/zinc/70/94/41/573709441.db2.gz OCPCVWHPQZDDRT-VHSXEESVSA-N 1 0 167.252 0.903 10 30 ACEERO C[C@H](C1CCC1)N(C)C(=O)C#CC[NH3+] 717543291 573709538 /nfs/dbraw/zinc/70/95/38/573709538.db2.gz HUIJDTAAPDHLOU-SECBINFHSA-N 1 0 194.278 0.596 10 30 ACEERO C#CCN(C)c1ccncc1C[NH2+]C 130797320 573709650 /nfs/dbraw/zinc/70/96/50/573709650.db2.gz KAWUGBLKHBHIEB-UHFFFAOYSA-N 1 0 189.262 0.870 10 30 ACEERO CCCN(O)C(=O)[C@@H]1C=C[C@@H]([NH3+])C1 396494667 573710107 /nfs/dbraw/zinc/71/01/07/573710107.db2.gz PTSPXMMVVGOTCW-HTQZYQBOSA-N 1 0 184.239 0.518 10 30 ACEERO CCCN(O)C(=O)[C@@]1(C)CC[NH2+]C1 396498996 573710161 /nfs/dbraw/zinc/71/01/61/573710161.db2.gz UCTQYNDDJRUZBY-VIFPVBQESA-N 1 0 186.255 0.614 10 30 ACEERO Cc1cccc(C)c1C(N)=[NH+]N 75851363 573710205 /nfs/dbraw/zinc/71/02/05/573710205.db2.gz OJAXGBNPAPHJDA-UHFFFAOYSA-N 1 0 163.224 0.882 10 30 ACEERO CCCN(O)C(=O)[C@H]1CC[C@H]([NH3+])C1 396484063 573710456 /nfs/dbraw/zinc/71/04/56/573710456.db2.gz IFKVLIWTAMLJOS-YUMQZZPRSA-N 1 0 186.255 0.742 10 30 ACEERO CCCN(O)C(=O)[C@H]1C=C[C@@H]([NH3+])C1 396494671 573710507 /nfs/dbraw/zinc/71/05/07/573710507.db2.gz PTSPXMMVVGOTCW-JGVFFNPUSA-N 1 0 184.239 0.518 10 30 ACEERO C[C@H](O)[C@H]([NH3+])c1ccc(N)c(C#N)c1 238492152 573712259 /nfs/dbraw/zinc/71/22/59/573712259.db2.gz VWYQSKVFQMVJQC-WKEGUHRASA-N 1 0 191.234 0.521 10 30 ACEERO CC(C)n1nccc1C(N)=[NH+]N 75851672 573712308 /nfs/dbraw/zinc/71/23/08/573712308.db2.gz MZQWGLXIROPBMU-UHFFFAOYSA-N 1 0 167.216 0.043 10 30 ACEERO C#CCC[NH2+][C@@H](C)C(=O)N1CCCC1 69769555 573712092 /nfs/dbraw/zinc/71/20/92/573712092.db2.gz KRRULCKWHYIHCG-JTQLQIEISA-N 1 0 194.278 0.610 10 30 ACEERO C#CC[NH2+]CCNCc1ccoc1 130774233 573712140 /nfs/dbraw/zinc/71/21/40/573712140.db2.gz JDXNFECJZPNVGN-UHFFFAOYSA-N 1 0 178.235 0.592 10 30 ACEERO C[C@H]1CC(N=NC(N)=[NH2+])CS1 86941506 573712405 /nfs/dbraw/zinc/71/24/05/573712405.db2.gz VNGJEVRVHLKLSC-VYTKUIDOSA-N 1 0 172.257 0.351 10 30 ACEERO C#CCN(C)c1cncc(C[NH2+]C)n1 130795980 573712638 /nfs/dbraw/zinc/71/26/38/573712638.db2.gz UFXWZUAPGVOIPD-UHFFFAOYSA-N 1 0 190.250 0.265 10 30 ACEERO C=C(CO)CC[NH+]1CCOCC1 258095700 573713209 /nfs/dbraw/zinc/71/32/09/573713209.db2.gz XDBZISVHDYFENQ-UHFFFAOYSA-N 1 0 171.240 0.257 10 30 ACEERO O=C1C=C2C[NH2+]CC[C@@H]2C1 258097671 573715563 /nfs/dbraw/zinc/71/55/63/573715563.db2.gz XLXOWCXXEQWHNA-ZCFIWIBFSA-N 1 0 137.182 0.495 10 30 ACEERO C#CCN(C)c1ccnc(C[NH2+]C)c1 130801587 573717398 /nfs/dbraw/zinc/71/73/98/573717398.db2.gz MCKFEBJKCCWPKZ-UHFFFAOYSA-N 1 0 189.262 0.870 10 30 ACEERO N#C[C@@H]1C[NH2+]CC[C@@H]1F 257855202 573715623 /nfs/dbraw/zinc/71/56/23/573715623.db2.gz TXNDFJHMENOHGW-RITPCOANSA-N 1 0 128.150 0.458 10 30 ACEERO C[C@@H](C=O)C[NH+](C)C 108279888 573715822 /nfs/dbraw/zinc/71/58/22/573715822.db2.gz JRKCEWUWTPANMB-ZCFIWIBFSA-N 1 0 115.176 0.383 10 30 ACEERO N#Cc1cccn1CC[NH3+] 108280674 573715831 /nfs/dbraw/zinc/71/58/31/573715831.db2.gz CYJPDNXRISFLSQ-UHFFFAOYSA-N 1 0 135.170 0.318 10 30 ACEERO C#CC[C@H](CC)NC(=O)/C=C\C[NH3+] 393556176 573715863 /nfs/dbraw/zinc/71/58/63/573715863.db2.gz SPJQTNCIKSUCMI-PGBBXKAQSA-N 1 0 180.251 0.419 10 30 ACEERO O=C1C=C2C[NH2+]CC[C@H]2C1 258097666 573716189 /nfs/dbraw/zinc/71/61/89/573716189.db2.gz XLXOWCXXEQWHNA-LURJTMIESA-N 1 0 137.182 0.495 10 30 ACEERO N#CCc1ccnn1[C@H]1CCC[NH2+]C1 257854193 573716288 /nfs/dbraw/zinc/71/62/88/573716288.db2.gz PPMIQGSNJDDJAP-JTQLQIEISA-N 1 0 190.250 0.874 10 30 ACEERO C#CC(C)(C)[NH2+]CC1=NC(C)=S=C1 642834170 573716388 /nfs/dbraw/zinc/71/63/88/573716388.db2.gz HEKWYNLGXJNWBU-UHFFFAOYSA-N 1 0 194.303 0.759 10 30 ACEERO C#CC[C@@H](CC)NC(=O)/C=C\C[NH3+] 393556179 573716463 /nfs/dbraw/zinc/71/64/63/573716463.db2.gz SPJQTNCIKSUCMI-WILPJHFFSA-N 1 0 180.251 0.419 10 30 ACEERO C[C@H](C=O)C[NH+]1CCC1 108280237 573716585 /nfs/dbraw/zinc/71/65/85/573716585.db2.gz YVIVESQJVIKJFP-ZETCQYMHSA-N 1 0 127.187 0.527 10 30 ACEERO C[C@@H](C=O)C[NH+]1CCC1 108280239 573716648 /nfs/dbraw/zinc/71/66/48/573716648.db2.gz YVIVESQJVIKJFP-SSDOTTSWSA-N 1 0 127.187 0.527 10 30 ACEERO N#C[C@@H]1C[NH2+]CC[C@H]1F 257855197 573716811 /nfs/dbraw/zinc/71/68/11/573716811.db2.gz TXNDFJHMENOHGW-PHDIDXHHSA-N 1 0 128.150 0.458 10 30 ACEERO CN1CC([NH2+]CCC(C)(C)C#N)C1 393589444 573716902 /nfs/dbraw/zinc/71/69/02/573716902.db2.gz NUONPRCKNQAWIM-UHFFFAOYSA-N 1 0 181.283 0.830 10 30 ACEERO C=C[C@@H](C)ON[C@H](C)C1C[NH2+]C1 686255006 573717646 /nfs/dbraw/zinc/71/76/46/573717646.db2.gz ZJNDSXFVZOUGLR-HTQZYQBOSA-N 1 0 170.256 0.690 10 30 ACEERO Cn1c(CS)c[nH+]c1N 258097563 573717675 /nfs/dbraw/zinc/71/76/75/573717675.db2.gz IJCLVOPXDOWXBN-UHFFFAOYSA-N 1 0 143.215 0.432 10 30 ACEERO C#CCN(C)CC(C)(C)C[NH2+]C 130863781 573717804 /nfs/dbraw/zinc/71/78/04/573717804.db2.gz WRZSZQWMIKMNGP-UHFFFAOYSA-N 1 0 168.284 0.797 10 30 ACEERO CCC[N@@H+]1CC[C@@H](NCC#N)C1 258512380 573717866 /nfs/dbraw/zinc/71/78/66/573717866.db2.gz FJUCRDHOBCIDFD-SECBINFHSA-N 1 0 167.256 0.584 10 30 ACEERO C#CCN(C)c1ncccc1C[NH2+]C 130800401 573717941 /nfs/dbraw/zinc/71/79/41/573717941.db2.gz JOOJHMYSPAUXIC-UHFFFAOYSA-N 1 0 189.262 0.870 10 30 ACEERO C=C[C@@H]([NH3+])CC(=O)CC(=O)OC 238319149 573718015 /nfs/dbraw/zinc/71/80/15/573718015.db2.gz IBAJYQSUDUPHEK-ZCFIWIBFSA-N 1 0 171.196 0.022 10 30 ACEERO C#CCN(C)c1cc(C[NH2+]C)ccn1 130802252 573718050 /nfs/dbraw/zinc/71/80/50/573718050.db2.gz GHDHYDKXROGHEE-UHFFFAOYSA-N 1 0 189.262 0.870 10 30 ACEERO C[C@H]1SCCCC1N=NC(N)=[NH2+] 86969479 573718121 /nfs/dbraw/zinc/71/81/21/573718121.db2.gz QJSXHMRWOBFHHL-QPFHMGCWSA-N 1 0 186.284 0.741 10 30 ACEERO C=CCN1CCOC[C@H]1C[NH2+]C(C)C 130950328 573718154 /nfs/dbraw/zinc/71/81/54/573718154.db2.gz HXNSHNAXKVSFNL-LLVKDONJSA-N 1 0 198.310 0.871 10 30 ACEERO C/C(=N/C(N)=[NH2+])c1cccc(N)c1 238028270 573718409 /nfs/dbraw/zinc/71/84/09/573718409.db2.gz QMYNZINLNGMZKO-MLPAPPSSSA-N 1 0 176.223 0.971 10 30 ACEERO C#CCC[NH2+]C[C@H](C)C(=O)OCC 69790593 573718493 /nfs/dbraw/zinc/71/84/93/573718493.db2.gz CXEVSLBTTUBWHO-VIFPVBQESA-N 1 0 183.251 0.799 10 30 ACEERO C=CCN1CCOC[C@@H]1C[NH2+]C(C)C 130950544 573718626 /nfs/dbraw/zinc/71/86/26/573718626.db2.gz HXNSHNAXKVSFNL-NSHDSACASA-N 1 0 198.310 0.871 10 30 ACEERO CC1(C)C[NH+](CCC=O)C1 108281208 573718754 /nfs/dbraw/zinc/71/87/54/573718754.db2.gz RDCWZTQPZQXUNO-UHFFFAOYSA-N 1 0 141.214 0.917 10 30 ACEERO C#CC[C@H](CC)NC(=O)/C=C/C[NH3+] 393556174 573719654 /nfs/dbraw/zinc/71/96/54/573719654.db2.gz SPJQTNCIKSUCMI-IWGCBNPKSA-N 1 0 180.251 0.419 10 30 ACEERO CC1C[NH+](C[C@@H](C)C=O)C1 108281217 573719730 /nfs/dbraw/zinc/71/97/30/573719730.db2.gz JIIPZXIDCTXJLN-MRVPVSSYSA-N 1 0 141.214 0.773 10 30 ACEERO C/C(=N/C(N)=[NH2+])c1ccc(N)cc1 238028218 573719857 /nfs/dbraw/zinc/71/98/57/573719857.db2.gz VXZRWJXYZLZTHH-MLPAPPSSSA-N 1 0 176.223 0.971 10 30 ACEERO C#CCN(C)[C@H]1CC[C@H]1C[NH2+]CC 130889059 573719938 /nfs/dbraw/zinc/71/99/38/573719938.db2.gz RWGRTSGFRCHKSR-QWRGUYRKSA-N 1 0 180.295 0.940 10 30 ACEERO CC[N@@H+]1CC[C@H]([C@@H](O)CS)C1 258105495 573720125 /nfs/dbraw/zinc/72/01/25/573720125.db2.gz KNFODHUDLGLSDS-YUMQZZPRSA-N 1 0 175.297 0.619 10 30 ACEERO OCC#CC[C@H]1CCC[NH2+]1 258104861 573720248 /nfs/dbraw/zinc/72/02/48/573720248.db2.gz HKCBZJSWBWPTIS-QMMMGPOBSA-N 1 0 139.198 0.124 10 30 ACEERO OCC#CC[C@@H]1CCC[NH2+]1 258104859 573720459 /nfs/dbraw/zinc/72/04/59/573720459.db2.gz HKCBZJSWBWPTIS-MRVPVSSYSA-N 1 0 139.198 0.124 10 30 ACEERO C=C[C@H](CO)NCCC[NH+]1CCCC1 717544619 573720496 /nfs/dbraw/zinc/72/04/96/573720496.db2.gz WJDCJRPMAQNYEB-LLVKDONJSA-N 1 0 198.310 0.609 10 30 ACEERO CC1C[NH+](C[C@H](C)C=O)C1 108281219 573720572 /nfs/dbraw/zinc/72/05/72/573720572.db2.gz JIIPZXIDCTXJLN-QMMMGPOBSA-N 1 0 141.214 0.773 10 30 ACEERO C=C[C@@H](CO)NCCC[NH+]1CCCC1 717544621 573720580 /nfs/dbraw/zinc/72/05/80/573720580.db2.gz WJDCJRPMAQNYEB-NSHDSACASA-N 1 0 198.310 0.609 10 30 ACEERO CC[C@H]1CC[N@H+](CC=O)C1 108281196 573720617 /nfs/dbraw/zinc/72/06/17/573720617.db2.gz YMDSAEJFUCRGNO-QMMMGPOBSA-N 1 0 141.214 0.917 10 30 ACEERO C[C@H](C[NH3+])N(C)C(=O)CCS 257856765 573720655 /nfs/dbraw/zinc/72/06/55/573720655.db2.gz ASGBPDXGQZZNSD-ZCFIWIBFSA-N 1 0 176.285 0.112 10 30 ACEERO CC[NH2+]CC(=O)NC1(C#N)CCCC1 393555706 573720668 /nfs/dbraw/zinc/72/06/68/573720668.db2.gz RFYGNKQEJFMIJV-UHFFFAOYSA-N 1 0 195.266 0.548 10 30 ACEERO C[N@@H+]1CC[C@H](n2nccc2CC#N)C1 257856819 573720718 /nfs/dbraw/zinc/72/07/18/573720718.db2.gz QBGKSYBKJFUCKY-JTQLQIEISA-N 1 0 190.250 0.826 10 30 ACEERO CC[C@@H]1CC[N@H+](CC=O)C1 108281195 573721625 /nfs/dbraw/zinc/72/16/25/573721625.db2.gz YMDSAEJFUCRGNO-MRVPVSSYSA-N 1 0 141.214 0.917 10 30 ACEERO C#CCN(C)[C@@H](C)CC[NH2+]CC 130877665 573721819 /nfs/dbraw/zinc/72/18/19/573721819.db2.gz JXAYJPULMSHVBA-JTQLQIEISA-N 1 0 168.284 0.940 10 30 ACEERO CC#C[C@@H]1C[NH2+]CCC1=O 238043298 573722050 /nfs/dbraw/zinc/72/20/50/573722050.db2.gz SZJBNZDTTROCHF-SSDOTTSWSA-N 1 0 137.182 0.188 10 30 ACEERO C=C(CO)C[NH+]1CCCC1 258104684 573723238 /nfs/dbraw/zinc/72/32/38/573723238.db2.gz HFWRXWPTCGRXRY-UHFFFAOYSA-N 1 0 141.214 0.631 10 30 ACEERO C=C[C@H](C)ON[C@@H](C)C1C[NH2+]C1 686255012 573722569 /nfs/dbraw/zinc/72/25/69/573722569.db2.gz ZJNDSXFVZOUGLR-YUMQZZPRSA-N 1 0 170.256 0.690 10 30 ACEERO CC[N@@H+]1CC[C@@H]([C@H](O)CS)C1 258105486 573722573 /nfs/dbraw/zinc/72/25/73/573722573.db2.gz KNFODHUDLGLSDS-HTQZYQBOSA-N 1 0 175.297 0.619 10 30 ACEERO C[N@@H+]1CC[C@@H](n2nccc2CC#N)C1 257856821 573722630 /nfs/dbraw/zinc/72/26/30/573722630.db2.gz QBGKSYBKJFUCKY-SNVBAGLBSA-N 1 0 190.250 0.826 10 30 ACEERO C#CCN(CC)[C@H](C)C[NH2+]C 130891447 573723177 /nfs/dbraw/zinc/72/31/77/573723177.db2.gz WFJOJHBRHGHDPZ-SECBINFHSA-N 1 0 154.257 0.549 10 30 ACEERO C#CCN(C)[C@H]1CC[C@@H]1C[NH2+]CC 130889286 573722781 /nfs/dbraw/zinc/72/27/81/573722781.db2.gz RWGRTSGFRCHKSR-MNOVXSKESA-N 1 0 180.295 0.940 10 30 ACEERO C[N+](C)(C)[C@@H]1CCCC1=O 238485648 573722821 /nfs/dbraw/zinc/72/28/21/573722821.db2.gz DBDHTQLDWVNNOP-SSDOTTSWSA-N 1 0 142.222 0.814 10 30 ACEERO C#CCN(C)[C@H](C)CC[NH2+]CC 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C[NH2+][C@@H](C)C1(C#N)CC1 259568543 573788007 /nfs/dbraw/zinc/78/80/07/573788007.db2.gz WPCKOEVYLDXTQB-LURJTMIESA-N 1 0 124.187 0.898 10 30 ACEERO CC[C@H](C#N)CN[C@H]1CC[N@H+](C)C1 258942472 573788062 /nfs/dbraw/zinc/78/80/62/573788062.db2.gz IUVTVFYHLXMANG-ZJUUUORDSA-N 1 0 181.283 0.830 10 30 ACEERO C#CCNC(=O)C[NH2+]CCCCCC 308721165 573788096 /nfs/dbraw/zinc/78/80/96/573788096.db2.gz DFMRZZKINRCXCR-UHFFFAOYSA-N 1 0 196.294 0.906 10 30 ACEERO C#CC[NH2+]CC1(OC)CCOCC1 308433301 573788099 /nfs/dbraw/zinc/78/80/99/573788099.db2.gz UVFNOCLSZZZAAI-UHFFFAOYSA-N 1 0 183.251 0.405 10 30 ACEERO CC[C@@H](C#N)CN[C@@H]1CC[N@H+](C)C1 258942468 573788388 /nfs/dbraw/zinc/78/83/88/573788388.db2.gz IUVTVFYHLXMANG-VHSXEESVSA-N 1 0 181.283 0.830 10 30 ACEERO C[C@@H]1C[C@H](N(C)C)[C@H](C#N)C[NH2+]1 259568491 573788494 /nfs/dbraw/zinc/78/84/94/573788494.db2.gz DBVZCDGUNBNJAC-HLTSFMKQSA-N 1 0 167.256 0.438 10 30 ACEERO C#CCN(CC)C[C@@H]1CSCC[NH2+]1 127183202 573788537 /nfs/dbraw/zinc/78/85/37/573788537.db2.gz PJTZMTREQMOLIX-SNVBAGLBSA-N 1 0 198.335 0.647 10 30 ACEERO C=CC[NH2+]CC1(OC)CCOCC1 308433313 573788581 /nfs/dbraw/zinc/78/85/81/573788581.db2.gz UWFZNTFDTBTZNT-UHFFFAOYSA-N 1 0 185.267 0.958 10 30 ACEERO C=CCN(C1C[NH2+]C1)[C@H]1CCOC1 308724013 573788626 /nfs/dbraw/zinc/78/86/26/573788626.db2.gz FRYFMSYXVFVCNR-VIFPVBQESA-N 1 0 182.267 0.235 10 30 ACEERO C=CCNc1ccnc(CC[NH3+])n1 258942714 573788716 /nfs/dbraw/zinc/78/87/16/573788716.db2.gz KVOSUEQFXOEKHL-UHFFFAOYSA-N 1 0 178.239 0.576 10 30 ACEERO CC(C)N(CCC#N)C(=O)C(C)(C)[NH3+] 40920868 573789226 /nfs/dbraw/zinc/78/92/26/573789226.db2.gz CUOPXCOGRZEYIS-UHFFFAOYSA-N 1 0 197.282 0.874 10 30 ACEERO CC[C@@H](CS)[NH2+]C 259185137 573789291 /nfs/dbraw/zinc/78/92/91/573789291.db2.gz PEVRTUUAAPDUPQ-YFKPBYRVSA-N 1 0 119.233 0.914 10 30 ACEERO C[C@@H](C#N)CN(C)C(=O)CC(C)(C)[NH3+] 84182504 573789639 /nfs/dbraw/zinc/78/96/39/573789639.db2.gz AVSDAFBRPZCDNX-QMMMGPOBSA-N 1 0 197.282 0.732 10 30 ACEERO 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/nfs/dbraw/zinc/84/97/82/573849782.db2.gz KOTOKCXYELIOGY-VHSXEESVSA-N 1 0 167.252 0.855 10 30 ACEERO C=C(CO)[C@H]1CC[NH2+]C1 258161334 573849872 /nfs/dbraw/zinc/84/98/72/573849872.db2.gz KYYMZNYDJCDEIF-ZETCQYMHSA-N 1 0 127.187 0.144 10 30 ACEERO C#C[C@H]1C[NH2+]CCN1CC(C)C 238151196 573850116 /nfs/dbraw/zinc/85/01/16/573850116.db2.gz MNIMUAPZRNGCRQ-JTQLQIEISA-N 1 0 166.268 0.549 10 30 ACEERO CC#CC[N@H+](C)[C@H]1CC[C@H]1O 585298482 573850148 /nfs/dbraw/zinc/85/01/48/573850148.db2.gz VWXMJPHOZZCVOQ-DTWKUNHWSA-N 1 0 153.225 0.465 10 30 ACEERO CN(CS)C[C@H]1CC[N@H+](C)C1 258970437 573850177 /nfs/dbraw/zinc/85/01/77/573850177.db2.gz VBCUPACOPMCSQE-QMMMGPOBSA-N 1 0 174.313 0.757 10 30 ACEERO C=C(CC[NH3+])[C@H]1CCCS1(=O)=O 258154005 573850420 /nfs/dbraw/zinc/85/04/20/573850420.db2.gz KMFFHCIPCBQFCT-MRVPVSSYSA-N 1 0 189.280 0.469 10 30 ACEERO CC1(C)CCN(/C(N)=[NH+]/O)C1 87259106 573850479 /nfs/dbraw/zinc/85/04/79/573850479.db2.gz XESHMZMANITNSO-UHFFFAOYSA-N 1 0 157.217 0.422 10 30 ACEERO C#C[C@@H](C)NC[C@H](O)C[N@@H+](C)C(C)C 308454117 573851518 /nfs/dbraw/zinc/85/15/18/573851518.db2.gz AVFDFVRVCYHKGN-MNOVXSKESA-N 1 0 198.310 0.299 10 30 ACEERO CC1(C)CCN(C[C@@H](N)C#N)C1 87258050 573851574 /nfs/dbraw/zinc/85/15/74/573851574.db2.gz ZIKIBAOXYYMLQY-QMMMGPOBSA-N 1 0 167.256 0.569 10 30 ACEERO C#C[C@@H](C)NC[C@@H](O)C[N@@H+](C)C(C)C 308454116 573851754 /nfs/dbraw/zinc/85/17/54/573851754.db2.gz AVFDFVRVCYHKGN-GHMZBOCLSA-N 1 0 198.310 0.299 10 30 ACEERO C[C@@H]1C[N@@H+]([C@@H]2CCOC2)CCC1=NO 253291248 573851769 /nfs/dbraw/zinc/85/17/69/573851769.db2.gz QLZJXBIRKPQNTF-RKDXNWHRSA-N 1 0 198.266 0.947 10 30 ACEERO CCC1(CC)CCN(C(N)=[NH+]N)C1 87254936 573851789 /nfs/dbraw/zinc/85/17/89/573851789.db2.gz KFENPUKZIPBTTN-UHFFFAOYSA-N 1 0 184.287 0.687 10 30 ACEERO CCC[NH2+]CCC=O 101225340 573851975 /nfs/dbraw/zinc/85/19/75/573851975.db2.gz RWWDBUYAKHYTLT-UHFFFAOYSA-N 1 0 115.176 0.575 10 30 ACEERO C=C(CO)[C@@H]1CC[NH2+]C1 258161333 573851996 /nfs/dbraw/zinc/85/19/96/573851996.db2.gz 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SAAZGBYLHISOIC-UHFFFAOYSA-N 1 0 199.283 0.325 10 30 ACEERO C=CC[NH2+][C@H]1CCn2nccc2C1 585382192 574012585 /nfs/dbraw/zinc/01/25/85/574012585.db2.gz DJSVIMXQSJVYGW-VIFPVBQESA-N 1 0 177.251 0.974 10 30 ACEERO N/C(NC[C@H]1CCCCS1)=[NH+]\O 87686436 574012588 /nfs/dbraw/zinc/01/25/88/574012588.db2.gz ZVAKGLJXKLOMPD-ZCFIWIBFSA-N 1 0 189.284 0.566 10 30 ACEERO C[C@]([NH3+])(CO)c1ccccc1CC#N 104497131 574013806 /nfs/dbraw/zinc/01/38/06/574013806.db2.gz CUHMLAOQNVVJEV-NSHDSACASA-N 1 0 190.246 0.919 10 30 ACEERO C[C@@]([NH3+])(CO)c1ccccc1CC#N 104497126 574015110 /nfs/dbraw/zinc/01/51/10/574015110.db2.gz CUHMLAOQNVVJEV-LLVKDONJSA-N 1 0 190.246 0.919 10 30 ACEERO N#CC[C@@H](N)c1ccnc(N)c1 104508523 574019547 /nfs/dbraw/zinc/01/95/47/574019547.db2.gz IUDLXBASMWQYCT-SSDOTTSWSA-N 1 0 162.196 0.577 10 30 ACEERO [NH3+]C[C@@H](S)c1ccc[nH]1 259273950 574015387 /nfs/dbraw/zinc/01/53/87/574015387.db2.gz OZXGGGHIRBUZEX-ZCFIWIBFSA-N 1 0 142.227 0.944 10 30 ACEERO C=CCN[C@@H](C[NH3+])c1cn(C)nc1C 128063439 574015484 /nfs/dbraw/zinc/01/54/84/574015484.db2.gz YNRYABLNCZIJRQ-JTQLQIEISA-N 1 0 194.282 0.504 10 30 ACEERO C#CCNC(=O)[C@@](C)(CC)C[NH3+] 128076768 574015942 /nfs/dbraw/zinc/01/59/42/574015942.db2.gz NVXYBJNECJDVHY-VIFPVBQESA-N 1 0 168.240 0.111 10 30 ACEERO C=CCNC(=O)[C@@](C)(CC)C[NH3+] 128076381 574016080 /nfs/dbraw/zinc/01/60/80/574016080.db2.gz XYCIODODTROTLP-VIFPVBQESA-N 1 0 170.256 0.664 10 30 ACEERO N#Cc1cncnc1NCCC[NH3+] 306478770 574016120 /nfs/dbraw/zinc/01/61/20/574016120.db2.gz LPLRTAUVRAMMCD-UHFFFAOYSA-N 1 0 177.211 0.109 10 30 ACEERO CC[C@](C)(C[NH3+])C(=O)NCCC#N 128083366 574017205 /nfs/dbraw/zinc/01/72/05/574017205.db2.gz IZRXVOSGKYDQQP-SECBINFHSA-N 1 0 183.255 0.391 10 30 ACEERO CC[C@](C)(C[NH3+])C(=O)NC[C@@H](C)C#N 128134549 574019491 /nfs/dbraw/zinc/01/94/91/574019491.db2.gz WGBGSKLXWZECGN-WCBMZHEXSA-N 1 0 197.282 0.637 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)NCC(F)(F)F 128133895 574019209 /nfs/dbraw/zinc/01/92/09/574019209.db2.gz VIVWHKKGTILQAN-YFKPBYRVSA-N 1 0 196.172 0.568 10 30 ACEERO C=CC[C@@H]([NH3+])c1nncn1CC 128128818 574019298 /nfs/dbraw/zinc/01/92/98/574019298.db2.gz ZPNWLHHLSWVVNR-SSDOTTSWSA-N 1 0 166.228 0.874 10 30 ACEERO CC[C@@](C)(C[NH3+])C(=O)NC[C@H](C)C#N 128134769 574019359 /nfs/dbraw/zinc/01/93/59/574019359.db2.gz WGBGSKLXWZECGN-SCZZXKLOSA-N 1 0 197.282 0.637 10 30 ACEERO C#CCCNC(=O)[C@](C)(CC)C[NH3+] 128151536 574021295 /nfs/dbraw/zinc/02/12/95/574021295.db2.gz LPZHGUIWSYTTER-SNVBAGLBSA-N 1 0 182.267 0.501 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(CC)CC(=C)C 128145929 574021035 /nfs/dbraw/zinc/02/10/35/574021035.db2.gz PIKVKAQUKSLQIW-SNVBAGLBSA-N 1 0 194.278 0.762 10 30 ACEERO CCN(C1C[NH2+]C1)[C@H](C)C#N 85259183 574021106 /nfs/dbraw/zinc/02/11/06/574021106.db2.gz BAEWJONRIYYMKF-SSDOTTSWSA-N 1 0 153.229 0.192 10 30 ACEERO C=C[C@@H](C)N(CC)C1C[NH2+]C1 85259358 574021116 /nfs/dbraw/zinc/02/11/16/574021116.db2.gz DZRAWUPJWGTPST-MRVPVSSYSA-N 1 0 154.257 0.855 10 30 ACEERO CC[NH+](CC)CC#CCC=O 259276360 574021161 /nfs/dbraw/zinc/02/11/61/574021161.db2.gz MAOQBEPXULLUSP-UHFFFAOYSA-N 1 0 153.225 0.921 10 30 ACEERO Cc1cc(N)ncc1[C@H](N)CC#N 104515782 574022164 /nfs/dbraw/zinc/02/21/64/574022164.db2.gz XSARQUIYGMBJSG-MRVPVSSYSA-N 1 0 176.223 0.886 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(CC=C)CC=C 128144556 574023129 /nfs/dbraw/zinc/02/31/29/574023129.db2.gz KCOHPNFGYQTUBT-SNVBAGLBSA-N 1 0 192.262 0.538 10 30 ACEERO Cc1nc(N)ccc1[C@H](N)CC#N 104514221 574023152 /nfs/dbraw/zinc/02/31/52/574023152.db2.gz ZBGFAFVYMXNUMS-MRVPVSSYSA-N 1 0 176.223 0.886 10 30 ACEERO CC[C@@H]([NH2+]CC(=O)NCC#N)C(C)C 42589210 574023213 /nfs/dbraw/zinc/02/32/13/574023213.db2.gz CMANLMVAVUMQHZ-SECBINFHSA-N 1 0 197.282 0.650 10 30 ACEERO C[C@@H](C#N)CN(C)C1C[NH2+]C1 85258259 574023265 /nfs/dbraw/zinc/02/32/65/574023265.db2.gz ZEXFQCNFFNNJQF-ZETCQYMHSA-N 1 0 153.229 0.050 10 30 ACEERO CC[NH2+]CCOc1cccc(C#N)n1 81598703 574024571 /nfs/dbraw/zinc/02/45/71/574024571.db2.gz HYAVYZNDZCTHES-UHFFFAOYSA-N 1 0 191.234 0.942 10 30 ACEERO N#CC[C@@H](N)c1ccc(CO)nc1 104521277 574024782 /nfs/dbraw/zinc/02/47/82/574024782.db2.gz MBNYPQZYIBYMDQ-SECBINFHSA-N 1 0 177.207 0.487 10 30 ACEERO C#CC[C@H](C)[NH2+][C@@H](C)C(=O)NCC=C 128167691 574027541 /nfs/dbraw/zinc/02/75/41/574027541.db2.gz UTLFGMTWBDDGPF-UWVGGRQHSA-N 1 0 194.278 0.679 10 30 ACEERO [NH3+][C@H](C=O)Cc1cccs1 101132473 574025953 /nfs/dbraw/zinc/02/59/53/574025953.db2.gz UMVLTCDYSRJSJP-LURJTMIESA-N 1 0 155.222 0.817 10 30 ACEERO N#CC[C@@H](N)c1cncc(O)c1 104521281 574026247 /nfs/dbraw/zinc/02/62/47/574026247.db2.gz APQUIHMHERCBHO-MRVPVSSYSA-N 1 0 163.180 0.701 10 30 ACEERO C[NH2+][C@H](CO)c1cccc(C#N)c1 104518686 574026516 /nfs/dbraw/zinc/02/65/16/574026516.db2.gz RJLXOINFVLWKIA-SNVBAGLBSA-N 1 0 176.219 0.811 10 30 ACEERO CC(C)[C@@H](C[NH+](C)C)NCC#N 49205808 574026767 /nfs/dbraw/zinc/02/67/67/574026767.db2.gz NJCRXVSYOJTCOP-SECBINFHSA-N 1 0 169.272 0.686 10 30 ACEERO CC[C@@H]1[C@@H]2C[NH2+]C[C@@H]2CN1[C@@H](C)C#N 85287238 574027565 /nfs/dbraw/zinc/02/75/65/574027565.db2.gz VJTVYYZYMBUHTB-LNFKQOIKSA-N 1 0 193.294 0.828 10 30 ACEERO C[C@]1(C(N)=[NH+]N)CCCCO1 87764448 574027567 /nfs/dbraw/zinc/02/75/67/574027567.db2.gz CUWOBZUWVTUZRK-SSDOTTSWSA-N 1 0 157.217 0.177 10 30 ACEERO CC[C@H](CC#N)N1C[C@H]2C[NH2+]C[C@@H]2C1 85283528 574026827 /nfs/dbraw/zinc/02/68/27/574026827.db2.gz UBEMECDHHRVGDC-GMTAPVOTSA-N 1 0 193.294 0.830 10 30 ACEERO CO[C@@]1(C=O)CCC[NH2+]CC1 258466939 574027574 /nfs/dbraw/zinc/02/75/74/574027574.db2.gz HSSQBZNNIPXEQZ-QMMMGPOBSA-N 1 0 157.213 0.344 10 30 ACEERO CC[C@@H](C#N)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85283334 574027060 /nfs/dbraw/zinc/02/70/60/574027060.db2.gz OAPYPLKMCVMGAG-AEJSXWLSSA-N 1 0 179.267 0.440 10 30 ACEERO CC[C@@H]1[C@@H]2C[NH2+]C[C@@H]2CN1CC#N 85287456 574027123 /nfs/dbraw/zinc/02/71/23/574027123.db2.gz ZZVVGWHZCNZTHQ-OPRDCNLKSA-N 1 0 179.267 0.440 10 30 ACEERO C[C@H](C#N)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85283187 574027156 /nfs/dbraw/zinc/02/71/56/574027156.db2.gz QIWSOMPWOABMSX-HLTSFMKQSA-N 1 0 165.240 0.050 10 30 ACEERO C[C@@]1(C(N)=[NH+]N)CCCCO1 87764449 574027258 /nfs/dbraw/zinc/02/72/58/574027258.db2.gz CUWOBZUWVTUZRK-ZETCQYMHSA-N 1 0 157.217 0.177 10 30 ACEERO C#CC[C@@H](C)[NH2+][C@@H](C)C(=O)NCC=C 128167945 574027304 /nfs/dbraw/zinc/02/73/04/574027304.db2.gz UTLFGMTWBDDGPF-ZJUUUORDSA-N 1 0 194.278 0.679 10 30 ACEERO C[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1CC#N 85285684 574027320 /nfs/dbraw/zinc/02/73/20/574027320.db2.gz ZULXZPSORQHYHW-IWSPIJDZSA-N 1 0 165.240 0.050 10 30 ACEERO C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2C[N@@H+]1CCCC#N 85286146 574027337 /nfs/dbraw/zinc/02/73/37/574027337.db2.gz SFETXJKBPNHYER-MXWKQRLJSA-N 1 0 193.294 0.830 10 30 ACEERO CO[C@]1(C=O)CCC[NH2+]CC1 258466935 574027392 /nfs/dbraw/zinc/02/73/92/574027392.db2.gz HSSQBZNNIPXEQZ-MRVPVSSYSA-N 1 0 157.213 0.344 10 30 ACEERO CC1(C)[C@@H]2C[NH2+]C[C@H]2CN1CC#N 85289260 574028902 /nfs/dbraw/zinc/02/89/02/574028902.db2.gz FUNDJAQUIHVJHE-DTWKUNHWSA-N 1 0 179.267 0.440 10 30 ACEERO C#CC[C@H]([NH3+])c1nnc(CCC)[nH]1 128113796 574028763 /nfs/dbraw/zinc/02/87/63/574028763.db2.gz VBXFKPYJWSIPEN-ZETCQYMHSA-N 1 0 178.239 0.780 10 30 ACEERO CC1(C)[C@H]2C[NH2+]C[C@@H]2CN1CC#N 85289257 574028778 /nfs/dbraw/zinc/02/87/78/574028778.db2.gz FUNDJAQUIHVJHE-BDAKNGLRSA-N 1 0 179.267 0.440 10 30 ACEERO CC[C@](C)(C[NH3+])C(=O)NCC#N 128118467 574028831 /nfs/dbraw/zinc/02/88/31/574028831.db2.gz LGHUJRORDSYMTR-MRVPVSSYSA-N 1 0 169.228 0.001 10 30 ACEERO CC1(C)[C@H]2C[NH2+]C[C@@H]2CN1CCC#N 85289152 574030551 /nfs/dbraw/zinc/03/05/51/574030551.db2.gz RLSZIVZTIZJDLR-ZJUUUORDSA-N 1 0 193.294 0.830 10 30 ACEERO CC1(C)[C@H]2C[NH2+]C[C@H]2CN1CC#N 85289262 574030002 /nfs/dbraw/zinc/03/00/02/574030002.db2.gz FUNDJAQUIHVJHE-IUCAKERBSA-N 1 0 179.267 0.440 10 30 ACEERO CC1(C)[C@@H]2C[NH2+]C[C@@H]2CN1CC#N 85289255 574029965 /nfs/dbraw/zinc/02/99/65/574029965.db2.gz FUNDJAQUIHVJHE-RKDXNWHRSA-N 1 0 179.267 0.440 10 30 ACEERO C=CC(=O)CCCC[NH3+] 223770281 574030044 /nfs/dbraw/zinc/03/00/44/574030044.db2.gz XARJRFOBAXTLDG-UHFFFAOYSA-N 1 0 127.187 0.871 10 30 ACEERO CC[C@@](C)(C[NH3+])C(=O)NCC#N 128118263 574030074 /nfs/dbraw/zinc/03/00/74/574030074.db2.gz LGHUJRORDSYMTR-QMMMGPOBSA-N 1 0 169.228 0.001 10 30 ACEERO CC1(C)[C@@H]2C[NH2+]C[C@H]2CN1CCC#N 85289156 574030339 /nfs/dbraw/zinc/03/03/39/574030339.db2.gz RLSZIVZTIZJDLR-VHSXEESVSA-N 1 0 193.294 0.830 10 30 ACEERO N/C(=N\O)[C@@H]1CCC[N@H+](CCF)C1 87775680 574030368 /nfs/dbraw/zinc/03/03/68/574030368.db2.gz OYUBDABJVXTOKA-SSDOTTSWSA-N 1 0 189.234 0.414 10 30 ACEERO C[C@H](C#N)N1C[C@@H]2C[NH2+]C[C@@H]2C1(C)C 85288972 574030453 /nfs/dbraw/zinc/03/04/53/574030453.db2.gz VRNKQXWGOMEZKX-UTLUCORTSA-N 1 0 193.294 0.828 10 30 ACEERO CC1(C)[C@H]2C[NH2+]C[C@H]2CN1CCC#N 85289158 574030726 /nfs/dbraw/zinc/03/07/26/574030726.db2.gz RLSZIVZTIZJDLR-UWVGGRQHSA-N 1 0 193.294 0.830 10 30 ACEERO C[C@@H]1CSCCN1CC=O 112086580 574030999 /nfs/dbraw/zinc/03/09/99/574030999.db2.gz USWZQPZBVLHDID-SSDOTTSWSA-N 1 0 159.254 0.623 10 30 ACEERO C[N@@H+]1CC[C@H](C(F)(F)C=O)C1 258468898 574031099 /nfs/dbraw/zinc/03/10/99/574031099.db2.gz HWMPDXJWUVIKSF-LURJTMIESA-N 1 0 163.167 0.772 10 30 ACEERO C[C@H](C#N)S[C@H](C)C[NH3+] 85307256 574031133 /nfs/dbraw/zinc/03/11/33/574031133.db2.gz QGROYRMDJCVPRH-PHDIDXHHSA-N 1 0 144.243 0.979 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)N(CC)C1CC1 128187987 574035194 /nfs/dbraw/zinc/03/51/94/574035194.db2.gz PEKWUSGMDMZBME-VIFPVBQESA-N 1 0 182.267 0.901 10 30 ACEERO C#CCN(C)C(=O)[C@@](C)(CC)C[NH3+] 128201611 574035212 /nfs/dbraw/zinc/03/52/12/574035212.db2.gz FTBWHVSXJPJZAC-JTQLQIEISA-N 1 0 182.267 0.453 10 30 ACEERO C#CCNC(=O)C[C@H]([NH3+])CCC 128200149 574034822 /nfs/dbraw/zinc/03/48/22/574034822.db2.gz PRKXRUXEWPZHHV-MRVPVSSYSA-N 1 0 168.240 0.253 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(C)CC(C)C 128195714 574034825 /nfs/dbraw/zinc/03/48/25/574034825.db2.gz VRLDILGFWBDKCJ-VIFPVBQESA-N 1 0 182.267 0.451 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)N(CC)C1CC1 128187784 574034839 /nfs/dbraw/zinc/03/48/39/574034839.db2.gz PEKWUSGMDMZBME-SECBINFHSA-N 1 0 182.267 0.901 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(CCC)C1CC1 128193578 574034983 /nfs/dbraw/zinc/03/49/83/574034983.db2.gz YVFFVPWMJRDSAG-SNVBAGLBSA-N 1 0 194.278 0.738 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(CC)C1CC1 128187335 574034997 /nfs/dbraw/zinc/03/49/97/574034997.db2.gz KTGKKGNQIMPYAN-SECBINFHSA-N 1 0 180.251 0.348 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(CC)C1CC1 128187582 574035275 /nfs/dbraw/zinc/03/52/75/574035275.db2.gz KTGKKGNQIMPYAN-VIFPVBQESA-N 1 0 180.251 0.348 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)N(C)CC 128186862 574035308 /nfs/dbraw/zinc/03/53/08/574035308.db2.gz WFHNFWZRQRINBU-SSDOTTSWSA-N 1 0 156.229 0.368 10 30 ACEERO C[C@H](O)C(C)(C)[NH2+]C[C@@H](C)C#N 128185446 574035376 /nfs/dbraw/zinc/03/53/76/574035376.db2.gz GLIOOYGTTUCWDQ-YUMQZZPRSA-N 1 0 170.256 0.895 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(C)[C@@H](C)CC 128197093 574035389 /nfs/dbraw/zinc/03/53/89/574035389.db2.gz PKJGEMFJGCPCPI-IUCAKERBSA-N 1 0 182.267 0.594 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(CC)CC(C)C 128198532 574035398 /nfs/dbraw/zinc/03/53/98/574035398.db2.gz YHRFBXNOOZVJQA-JTQLQIEISA-N 1 0 196.294 0.842 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(C)C[C@@H](C)CC 128202239 574035414 /nfs/dbraw/zinc/03/54/14/574035414.db2.gz OEIIAPWQFVJZSY-VHSXEESVSA-N 1 0 196.294 0.842 10 30 ACEERO CC(C)(C)[N@@H+]1CC[C@@H](NCC#N)C1 259289187 574035421 /nfs/dbraw/zinc/03/54/21/574035421.db2.gz KVNQPNFFXWCHFU-SECBINFHSA-N 1 0 181.283 0.972 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(CCC)C(C)C 128192875 574035434 /nfs/dbraw/zinc/03/54/34/574035434.db2.gz SNMJEDRCFOJDQK-JTQLQIEISA-N 1 0 196.294 0.984 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(C)C[C@@H](C)CC 128202748 574035501 /nfs/dbraw/zinc/03/55/01/574035501.db2.gz OEIIAPWQFVJZSY-UWVGGRQHSA-N 1 0 196.294 0.842 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)N(C)CCC 128194975 574035540 /nfs/dbraw/zinc/03/55/40/574035540.db2.gz DWTNLUFBRBSOJA-MRVPVSSYSA-N 1 0 170.256 0.758 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(C)[C@H](C)CC 128196424 574035640 /nfs/dbraw/zinc/03/56/40/574035640.db2.gz PKJGEMFJGCPCPI-RKDXNWHRSA-N 1 0 182.267 0.594 10 30 ACEERO C[C@@H]([NH3+])CCSCC#N 85317629 574035735 /nfs/dbraw/zinc/03/57/35/574035735.db2.gz BPCDTFBOJNWNRX-ZCFIWIBFSA-N 1 0 144.243 0.980 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)N(C)C1CC1 128188695 574035787 /nfs/dbraw/zinc/03/57/87/574035787.db2.gz MWVQHINUGDWAGW-MRVPVSSYSA-N 1 0 168.240 0.511 10 30 ACEERO C=CCNC(=O)C[C@H]([NH3+])CCC 128199742 574035792 /nfs/dbraw/zinc/03/57/92/574035792.db2.gz IJVZDVXMLWKWIX-MRVPVSSYSA-N 1 0 170.256 0.806 10 30 ACEERO CCC[C@H]([NH3+])CC(=O)N(C)CCC#N 128203769 574035807 /nfs/dbraw/zinc/03/58/07/574035807.db2.gz GWUWBIOEWSUAOD-VIFPVBQESA-N 1 0 197.282 0.876 10 30 ACEERO C#CCNC(=O)C[C@@H]([NH3+])CCC 128199930 574035847 /nfs/dbraw/zinc/03/58/47/574035847.db2.gz PRKXRUXEWPZHHV-QMMMGPOBSA-N 1 0 168.240 0.253 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(C)C[C@H](C)CC 128202519 574035854 /nfs/dbraw/zinc/03/58/54/574035854.db2.gz OEIIAPWQFVJZSY-ZJUUUORDSA-N 1 0 196.294 0.842 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(C)CCCCC 128201046 574035868 /nfs/dbraw/zinc/03/58/68/574035868.db2.gz SENPFGBRKQTFSW-SNVBAGLBSA-N 1 0 196.294 0.986 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(CCC)C(C)C 128192666 574035882 /nfs/dbraw/zinc/03/58/82/574035882.db2.gz SNMJEDRCFOJDQK-SNVBAGLBSA-N 1 0 196.294 0.984 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(CC)CC(C)C 128198287 574035898 /nfs/dbraw/zinc/03/58/98/574035898.db2.gz YHRFBXNOOZVJQA-SNVBAGLBSA-N 1 0 196.294 0.842 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(CC)[C@H](C)CC 128199629 574035904 /nfs/dbraw/zinc/03/59/04/574035904.db2.gz CQMJXQPHMGWGKL-ZJUUUORDSA-N 1 0 196.294 0.984 10 30 ACEERO C=CCNC(=O)C[C@@H]([NH3+])CCC 128199519 574035974 /nfs/dbraw/zinc/03/59/74/574035974.db2.gz IJVZDVXMLWKWIX-QMMMGPOBSA-N 1 0 170.256 0.806 10 30 ACEERO CCC[C@@H]([NH3+])CC(=O)N(C)CCC#N 128204027 574036005 /nfs/dbraw/zinc/03/60/05/574036005.db2.gz GWUWBIOEWSUAOD-SECBINFHSA-N 1 0 197.282 0.876 10 30 ACEERO C#CCN(CC)C(=O)[C@@](C)(CC)C[NH3+] 128202016 574036094 /nfs/dbraw/zinc/03/60/94/574036094.db2.gz LDHARQMNZZOSRR-NSHDSACASA-N 1 0 196.294 0.843 10 30 ACEERO C#CCN(CC)C(=O)[C@](C)(CC)C[NH3+] 128202266 574036168 /nfs/dbraw/zinc/03/61/68/574036168.db2.gz LDHARQMNZZOSRR-LLVKDONJSA-N 1 0 196.294 0.843 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(C)CCCCC 128201279 574036203 /nfs/dbraw/zinc/03/62/03/574036203.db2.gz SENPFGBRKQTFSW-JTQLQIEISA-N 1 0 196.294 0.986 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(C)C[C@H](C)CC 128202006 574036233 /nfs/dbraw/zinc/03/62/33/574036233.db2.gz OEIIAPWQFVJZSY-NXEZZACHSA-N 1 0 196.294 0.842 10 30 ACEERO C[C@]1(CNC(N)=[NH+]N)CCCS1 87797313 574037305 /nfs/dbraw/zinc/03/73/05/574037305.db2.gz LOHXBMIBNHGGCT-SSDOTTSWSA-N 1 0 188.300 0.050 10 30 ACEERO C#C[C@@H](COC1CC1)[NH2+]CC 716973488 574037460 /nfs/dbraw/zinc/03/74/60/574037460.db2.gz ACXVQJGAVOKUGY-QMMMGPOBSA-N 1 0 153.225 0.777 10 30 ACEERO CCC[C@H]([NH3+])CC(=O)NCCC#N 128213605 574037546 /nfs/dbraw/zinc/03/75/46/574037546.db2.gz MLANXNCGMJBJMF-QMMMGPOBSA-N 1 0 183.255 0.534 10 30 ACEERO N#Cc1cccc(NCC2C[NH2+]C2)n1 306963592 574037575 /nfs/dbraw/zinc/03/75/75/574037575.db2.gz HXSRRFZLYLNKQR-UHFFFAOYSA-N 1 0 188.234 0.585 10 30 ACEERO C=C[C@@H](NN)[C@H]1C[N@H+](C(C)C)CCO1 128215935 574037604 /nfs/dbraw/zinc/03/76/04/574037604.db2.gz GYLGPCDMPHMCAH-NXEZZACHSA-N 1 0 199.298 0.114 10 30 ACEERO C#C[C@H](COC1CC1)[NH2+]CC 716973487 574037760 /nfs/dbraw/zinc/03/77/60/574037760.db2.gz ACXVQJGAVOKUGY-MRVPVSSYSA-N 1 0 153.225 0.777 10 30 ACEERO N#Cc1cnn(CCn2ccnc2)c1 306961232 574037769 /nfs/dbraw/zinc/03/77/69/574037769.db2.gz AOZJALFULDXVKY-UHFFFAOYSA-N 1 0 187.206 0.651 10 30 ACEERO N#Cc1cnccc1OCC[NH3+] 306969227 574037781 /nfs/dbraw/zinc/03/77/81/574037781.db2.gz PEJVAMWUWCVOQG-UHFFFAOYSA-N 1 0 163.180 0.291 10 30 ACEERO C=C[C@@H](NN)[C@@H]1C[N@H+](C(C)C)CCO1 128215696 574037997 /nfs/dbraw/zinc/03/79/97/574037997.db2.gz GYLGPCDMPHMCAH-ZJUUUORDSA-N 1 0 199.298 0.114 10 30 ACEERO C[C@@]1(CN/C(N)=[NH+]/O)CCCS1 87797616 574038030 /nfs/dbraw/zinc/03/80/30/574038030.db2.gz JJEVCWGWRUPQAA-ZETCQYMHSA-N 1 0 189.284 0.566 10 30 ACEERO CC[C@H]([NH3+])CSCC#N 85349339 574041071 /nfs/dbraw/zinc/04/10/71/574041071.db2.gz LMJGATVIYUPZTN-LURJTMIESA-N 1 0 144.243 0.980 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N[C@H](C)C1CC1 128244456 574040180 /nfs/dbraw/zinc/04/01/80/574040180.db2.gz MORMGFLTMRUYAR-APPZFPTMSA-N 1 0 180.251 0.252 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)N[C@H](C)C1CC1 128244924 574040280 /nfs/dbraw/zinc/04/02/80/574040280.db2.gz SZDCHEWEHPTIMU-VXNVDRBHSA-N 1 0 182.267 0.805 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)N[C@@H](C)C1CC1 128245117 574040312 /nfs/dbraw/zinc/04/03/12/574040312.db2.gz SZDCHEWEHPTIMU-CBAPKCEASA-N 1 0 182.267 0.805 10 30 ACEERO CC[C@@H]([NH3+])CSCC#N 85349340 574041042 /nfs/dbraw/zinc/04/10/42/574041042.db2.gz LMJGATVIYUPZTN-ZCFIWIBFSA-N 1 0 144.243 0.980 10 30 ACEERO C#CC[NH2+]C[C@H](C)N1CC[C@H](F)C1 689900262 574042281 /nfs/dbraw/zinc/04/22/81/574042281.db2.gz WPKZGOVYNWLFGG-UWVGGRQHSA-N 1 0 184.258 0.642 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)N1CCOC[C@@H]1C 128256436 574042683 /nfs/dbraw/zinc/04/26/83/574042683.db2.gz MQJRZAAAEQTDDA-IUCAKERBSA-N 1 0 198.266 0.137 10 30 ACEERO C=CCN1C[C@H](CC[NH2+]C)COC1=O 259297298 574042802 /nfs/dbraw/zinc/04/28/02/574042802.db2.gz UWAAOMSGDZMCTC-VIFPVBQESA-N 1 0 198.266 0.850 10 30 ACEERO Cc1c(C#N)n[nH]c1CC[NH+](C)C 259297045 574043106 /nfs/dbraw/zinc/04/31/06/574043106.db2.gz BJTAAHYOCAADCM-UHFFFAOYSA-N 1 0 178.239 0.694 10 30 ACEERO C=CCN1C(=O)OCC[C@H]1CC[NH3+] 259300925 574045509 /nfs/dbraw/zinc/04/55/09/574045509.db2.gz LMRLYHJMKYLKCS-MRVPVSSYSA-N 1 0 184.239 0.732 10 30 ACEERO C=CCN1C(=O)OCC[C@@H]1CC[NH3+] 259300928 574045534 /nfs/dbraw/zinc/04/55/34/574045534.db2.gz LMRLYHJMKYLKCS-QMMMGPOBSA-N 1 0 184.239 0.732 10 30 ACEERO CC(C)[C@H](C=O)[NH+](C)C 113099667 574046109 /nfs/dbraw/zinc/04/61/09/574046109.db2.gz UGYVCUOJXSUFOG-ZETCQYMHSA-N 1 0 129.203 0.772 10 30 ACEERO C[N@H+](CCO)CCCS 39079937 486723224 /nfs/dbraw/zinc/72/32/24/486723224.db2.gz YMMIYRLCUZFEML-UHFFFAOYSA-N 1 0 149.259 0.230 10 30 ACEERO CC#CCCNC(=O)N[C@H](C)[C@@H](C)[NH3+] 669563804 486724493 /nfs/dbraw/zinc/72/44/93/486724493.db2.gz ALLDRWROFVYSPL-RKDXNWHRSA-N 1 0 197.282 0.435 10 30 ACEERO C=CCCCCNC(=O)NCCC[NH3+] 669562891 486724603 /nfs/dbraw/zinc/72/46/03/486724603.db2.gz XQLVKHMWXBRYCE-UHFFFAOYSA-N 1 0 199.298 0.991 10 30 ACEERO CC#CCCNC(=O)N[C@@H](C)[C@H](C)[NH3+] 669563803 486724736 /nfs/dbraw/zinc/72/47/36/486724736.db2.gz ALLDRWROFVYSPL-IUCAKERBSA-N 1 0 197.282 0.435 10 30 ACEERO CC#CCCNC(=O)N[C@@H](C)[C@@H](C)[NH3+] 669563801 486724806 /nfs/dbraw/zinc/72/48/06/486724806.db2.gz ALLDRWROFVYSPL-BDAKNGLRSA-N 1 0 197.282 0.435 10 30 ACEERO CC#CCCNC(=O)N[C@H](C)[C@H](C)[NH3+] 669563802 486724918 /nfs/dbraw/zinc/72/49/18/486724918.db2.gz ALLDRWROFVYSPL-DTWKUNHWSA-N 1 0 197.282 0.435 10 30 ACEERO C=CCCCNC(=O)NCCC[NH3+] 669573458 486725572 /nfs/dbraw/zinc/72/55/72/486725572.db2.gz PWSBFPVEIUDCMI-UHFFFAOYSA-N 1 0 185.271 0.601 10 30 ACEERO C=CCCCNC(=O)NC/C=C\C[NH3+] 669573368 486725681 /nfs/dbraw/zinc/72/56/81/486725681.db2.gz QSDDXJRIJKNCMQ-XQRVVYSFSA-N 1 0 197.282 0.767 10 30 ACEERO C=CCCCNC(=O)NC/C=C/C[NH3+] 669573367 486725769 /nfs/dbraw/zinc/72/57/69/486725769.db2.gz QSDDXJRIJKNCMQ-GQCTYLIASA-N 1 0 197.282 0.767 10 30 ACEERO C=CCCCNC(=O)N[C@@H](C)[C@@H](C)[NH3+] 669573347 486725776 /nfs/dbraw/zinc/72/57/76/486725776.db2.gz KMGBICYVAHBETB-BDAKNGLRSA-N 1 0 199.298 0.988 10 30 ACEERO C=CCCCNC(=O)N[C@H](C)[C@H](C)[NH3+] 669573348 486725788 /nfs/dbraw/zinc/72/57/88/486725788.db2.gz KMGBICYVAHBETB-DTWKUNHWSA-N 1 0 199.298 0.988 10 30 ACEERO C=CCCCNC(=O)N[C@@H](C)[C@H](C)[NH3+] 669573349 486725798 /nfs/dbraw/zinc/72/57/98/486725798.db2.gz KMGBICYVAHBETB-IUCAKERBSA-N 1 0 199.298 0.988 10 30 ACEERO C=CCCCNC(=O)N[C@H](C)[C@@H](C)[NH3+] 669573350 486725817 /nfs/dbraw/zinc/72/58/17/486725817.db2.gz KMGBICYVAHBETB-RKDXNWHRSA-N 1 0 199.298 0.988 10 30 ACEERO C=CC[C@H](CC)NC(=O)NCCC[NH3+] 669578933 486727755 /nfs/dbraw/zinc/72/77/55/486727755.db2.gz PJCZZOPXKJQKLJ-VIFPVBQESA-N 1 0 199.298 0.989 10 30 ACEERO C=CC[C@@H](CC)NC(=O)NCCC[NH3+] 669578932 486727929 /nfs/dbraw/zinc/72/79/29/486727929.db2.gz PJCZZOPXKJQKLJ-SECBINFHSA-N 1 0 199.298 0.989 10 30 ACEERO CC#CC[NH2+][C@H](C)COC 51662848 486740261 /nfs/dbraw/zinc/74/02/61/486740261.db2.gz YKUQWZUPQPMCCR-MRVPVSSYSA-N 1 0 141.214 0.634 10 30 ACEERO C=CC[N@@H+]1CCC[C@H]1Cn1ccnn1 671478635 486747830 /nfs/dbraw/zinc/74/78/30/486747830.db2.gz GFFIZHPDKSETPD-JTQLQIEISA-N 1 0 192.266 0.929 10 30 ACEERO C=CCOCC[NH2+][C@@H](C)COC 53560431 486750899 /nfs/dbraw/zinc/75/08/99/486750899.db2.gz ZAILFGAWMBGAIA-VIFPVBQESA-N 1 0 173.256 0.814 10 30 ACEERO C=CCOCC[NH2+][C@H](C)COC 53560435 486751119 /nfs/dbraw/zinc/75/11/19/486751119.db2.gz ZAILFGAWMBGAIA-SECBINFHSA-N 1 0 173.256 0.814 10 30 ACEERO C=C(C)[C@@H](CO)[N@H+](CCO)CC1CC1 671701817 486753067 /nfs/dbraw/zinc/75/30/67/486753067.db2.gz WDDHWJUBVPRYRT-LLVKDONJSA-N 1 0 199.294 0.628 10 30 ACEERO COCC#CC[N@H+](C)[C@H]1C[C@@H](OC)C1 671705012 486753587 /nfs/dbraw/zinc/75/35/87/486753587.db2.gz RUMUNXNWQSFTGV-PHIMTYICSA-N 1 0 197.278 0.745 10 30 ACEERO C=C(C)[C@H](CO)[N@H+](CCO)CC1CC1 671701818 486753613 /nfs/dbraw/zinc/75/36/13/486753613.db2.gz WDDHWJUBVPRYRT-NSHDSACASA-N 1 0 199.294 0.628 10 30 ACEERO Cc1[nH+]cc2ccc(C(=O)NO)cn12 671994990 486759604 /nfs/dbraw/zinc/75/96/04/486759604.db2.gz BVWSORVAJFAMJU-UHFFFAOYSA-N 1 0 191.190 0.762 10 30 ACEERO C=CCOCC[NH2+]C1CCOCC1 62768040 486767782 /nfs/dbraw/zinc/76/77/82/486767782.db2.gz MJCMYINWRROXHD-UHFFFAOYSA-N 1 0 185.267 0.958 10 30 ACEERO C=CC[NH2+]CC1(C)COC1 70616714 486787999 /nfs/dbraw/zinc/78/79/99/486787999.db2.gz BUORZVLJLCSIMO-UHFFFAOYSA-N 1 0 141.214 0.799 10 30 ACEERO C=CCNC(=O)C[C@H]1CC[N@@H+](C)C1 82299387 486810424 /nfs/dbraw/zinc/81/04/24/486810424.db2.gz XIGXEHDZHLNNJZ-SECBINFHSA-N 1 0 182.267 0.630 10 30 ACEERO C=CCNC(=O)C[C@@H]1CC[N@@H+](C)C1 82299389 486811349 /nfs/dbraw/zinc/81/13/49/486811349.db2.gz XIGXEHDZHLNNJZ-VIFPVBQESA-N 1 0 182.267 0.630 10 30 ACEERO C=CCCC(=O)NC[C@H](C)[NH3+] 82573784 486815802 /nfs/dbraw/zinc/81/58/02/486815802.db2.gz HKLGVOFKQRAJIS-ZETCQYMHSA-N 1 0 156.229 0.416 10 30 ACEERO C=CCCC(=O)NC[C@@H](C)[NH3+] 82584503 486817183 /nfs/dbraw/zinc/81/71/83/486817183.db2.gz HKLGVOFKQRAJIS-SSDOTTSWSA-N 1 0 156.229 0.416 10 30 ACEERO CC#CC[N@@H+]1CCSC[C@H]1CCO 674876462 486819944 /nfs/dbraw/zinc/81/99/44/486819944.db2.gz PNPDLTJQVLHRDC-SNVBAGLBSA-N 1 0 199.319 0.810 10 30 ACEERO CC#CC[N@@H+]1CCSC[C@@H]1CCO 674876459 486820597 /nfs/dbraw/zinc/82/05/97/486820597.db2.gz PNPDLTJQVLHRDC-JTQLQIEISA-N 1 0 199.319 0.810 10 30 ACEERO C=CCCC[N@@H+](C)CC1(CO)COC1 674908443 486821798 /nfs/dbraw/zinc/82/17/98/486821798.db2.gz COOYUKRTARIFRH-UHFFFAOYSA-N 1 0 199.294 0.893 10 30 ACEERO C=CCC[NH2+]CC(C)(C)O 83464486 486835610 /nfs/dbraw/zinc/83/56/10/486835610.db2.gz QIDBQSGABYASEG-UHFFFAOYSA-N 1 0 143.230 0.923 10 30 ACEERO C=C(C)CN(C)C(=O)C(C)(C)[NH3+] 83933854 486848687 /nfs/dbraw/zinc/84/86/87/486848687.db2.gz HISRQXPQXQOJBP-UHFFFAOYSA-N 1 0 170.256 0.758 10 30 ACEERO C=CCN(C)C(=O)C(C)(C)[NH3+] 83933639 486848814 /nfs/dbraw/zinc/84/88/14/486848814.db2.gz AGSUNNYJLOZULD-UHFFFAOYSA-N 1 0 156.229 0.368 10 30 ACEERO C=CCNC(=O)[C@H]1CCC[C@@H]1C[NH3+] 84309012 486858118 /nfs/dbraw/zinc/85/81/18/486858118.db2.gz SOVCHEYOTBVPHW-BDAKNGLRSA-N 1 0 182.267 0.664 10 30 ACEERO C=CCNC(=O)[C@H]1CCC[C@H]1C[NH3+] 84309018 486858408 /nfs/dbraw/zinc/85/84/08/486858408.db2.gz SOVCHEYOTBVPHW-IUCAKERBSA-N 1 0 182.267 0.664 10 30 ACEERO C=CCNC(=O)[C@@H]1CCC[C@@H]1C[NH3+] 84309010 486858444 /nfs/dbraw/zinc/85/84/44/486858444.db2.gz SOVCHEYOTBVPHW-RKDXNWHRSA-N 1 0 182.267 0.664 10 30 ACEERO C=CCNC(=O)[C@@H]1CCC[C@H]1C[NH3+] 84309016 486858471 /nfs/dbraw/zinc/85/84/71/486858471.db2.gz SOVCHEYOTBVPHW-DTWKUNHWSA-N 1 0 182.267 0.664 10 30 ACEERO C=CCNC(=O)C[C@H]1CC[NH2+]C1 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/nfs/dbraw/zinc/03/67/94/487036794.db2.gz CIRASKUKMYXYBS-LLVKDONJSA-N 1 0 196.294 0.008 10 30 ACEERO COCC#CC[N@H+](C)CC1(CO)CC1 682089386 487045493 /nfs/dbraw/zinc/04/54/93/487045493.db2.gz AAILGUQJULAEPP-UHFFFAOYSA-N 1 0 197.278 0.341 10 30 ACEERO C=C(C)[C@H](CO)[N@H+](C)CC1(CO)CC1 682091584 487045730 /nfs/dbraw/zinc/04/57/30/487045730.db2.gz VVBYSYIAEJYVLY-JTQLQIEISA-N 1 0 199.294 0.628 10 30 ACEERO C=C(C)[C@@H](CO)[N@H+](C)CC1(CO)CC1 682091585 487045818 /nfs/dbraw/zinc/04/58/18/487045818.db2.gz VVBYSYIAEJYVLY-SNVBAGLBSA-N 1 0 199.294 0.628 10 30 ACEERO C=C[C@H](C)NC(=O)[C@@H]1CC[C@@H]([NH3+])C1 226356845 487050011 /nfs/dbraw/zinc/05/00/11/487050011.db2.gz KMDGNAPHGYYDGC-DJLDLDEBSA-N 1 0 182.267 0.805 10 30 ACEERO C=C[C@H](C)NC(=O)[C@H]1CC[C@@H]([NH3+])C1 226356859 487050061 /nfs/dbraw/zinc/05/00/61/487050061.db2.gz KMDGNAPHGYYDGC-XHNCKOQMSA-N 1 0 182.267 0.805 10 30 ACEERO C=C[C@@H](C)NC(=O)C[C@H]1CC[NH2+]C1 229222351 487065908 /nfs/dbraw/zinc/06/59/08/487065908.db2.gz JJWYGADRWPIGBR-RKDXNWHRSA-N 1 0 182.267 0.677 10 30 ACEERO CC#CC[NH2+][C@@H](C)[C@@H](C)CO 228729430 487062129 /nfs/dbraw/zinc/06/21/29/487062129.db2.gz PUORAKIDBKMSMP-IUCAKERBSA-N 1 0 155.241 0.616 10 30 ACEERO CC#CC[NH2+][C@H](C)[C@@H](C)CO 228729437 487062186 /nfs/dbraw/zinc/06/21/86/487062186.db2.gz PUORAKIDBKMSMP-DTWKUNHWSA-N 1 0 155.241 0.616 10 30 ACEERO CC#CC[NH2+][C@@H](C)[C@H](C)CO 228729448 487062590 /nfs/dbraw/zinc/06/25/90/487062590.db2.gz PUORAKIDBKMSMP-BDAKNGLRSA-N 1 0 155.241 0.616 10 30 ACEERO CC#CC[NH2+][C@H](C)[C@H](C)CO 228729459 487062625 /nfs/dbraw/zinc/06/26/25/487062625.db2.gz PUORAKIDBKMSMP-RKDXNWHRSA-N 1 0 155.241 0.616 10 30 ACEERO C=C(C)CC[N@@H+]1CCOC[C@@H]1CO 229079548 487064285 /nfs/dbraw/zinc/06/42/85/487064285.db2.gz SNCYAAHPUALILZ-JTQLQIEISA-N 1 0 185.267 0.646 10 30 ACEERO C=C[C@H](C)NC(=O)CC[C@H](C)[NH3+] 229225465 487065227 /nfs/dbraw/zinc/06/52/27/487065227.db2.gz WERCTPFDVDJZHO-YUMQZZPRSA-N 1 0 170.256 0.805 10 30 ACEERO C=C[C@@H](C)NC(=O)[C@@H](C)[NH2+]C 229222150 487065286 /nfs/dbraw/zinc/06/52/86/487065286.db2.gz AZWNJPJVZRHFEY-RNFRBKRXSA-N 1 0 156.229 0.285 10 30 ACEERO C=C[C@@H](C)NC(=O)CC[C@H](C)[NH3+] 229225485 487065331 /nfs/dbraw/zinc/06/53/31/487065331.db2.gz WERCTPFDVDJZHO-JGVFFNPUSA-N 1 0 170.256 0.805 10 30 ACEERO C=C[C@H](C)NC(=O)[C@H](C)[NH2+]C 229222118 487065352 /nfs/dbraw/zinc/06/53/52/487065352.db2.gz AZWNJPJVZRHFEY-BQBZGAKWSA-N 1 0 156.229 0.285 10 30 ACEERO C=C[C@@H](C)NC(=O)CC[C@@H](C)[NH3+] 229225476 487065363 /nfs/dbraw/zinc/06/53/63/487065363.db2.gz WERCTPFDVDJZHO-HTQZYQBOSA-N 1 0 170.256 0.805 10 30 ACEERO C=C[C@@H](C)NC(=O)[C@H](C)[NH2+]C 229222139 487065396 /nfs/dbraw/zinc/06/53/96/487065396.db2.gz AZWNJPJVZRHFEY-RQJHMYQMSA-N 1 0 156.229 0.285 10 30 ACEERO COCC#CC[N@H+](C)CCCCO 682650046 487065630 /nfs/dbraw/zinc/06/56/30/487065630.db2.gz OTRCMPBMJOINCK-UHFFFAOYSA-N 1 0 185.267 0.341 10 30 ACEERO C=C[C@H](C)NC(=O)C[C@H]1CC[NH2+]C1 229222362 487065810 /nfs/dbraw/zinc/06/58/10/487065810.db2.gz JJWYGADRWPIGBR-DTWKUNHWSA-N 1 0 182.267 0.677 10 30 ACEERO C=C[C@H](C)NC(=O)[C@@H](C)[NH2+]C 229222129 487065887 /nfs/dbraw/zinc/06/58/87/487065887.db2.gz AZWNJPJVZRHFEY-NKWVEPMBSA-N 1 0 156.229 0.285 10 30 ACEERO C=C[C@H](C)NC(=O)CC[C@@H](C)[NH3+] 229225455 487065899 /nfs/dbraw/zinc/06/58/99/487065899.db2.gz WERCTPFDVDJZHO-SFYZADRCSA-N 1 0 170.256 0.805 10 30 ACEERO C=CC[N@H+](CC#CCOC)CCOC 683040541 487077337 /nfs/dbraw/zinc/07/73/37/487077337.db2.gz BGEKBRGRLYXZOM-UHFFFAOYSA-N 1 0 197.278 0.771 10 30 ACEERO C=CC[N@@H+](CCOC)C[C@H](C)CO 683040989 487077858 /nfs/dbraw/zinc/07/78/58/487077858.db2.gz LNBOPYSZGKPFQK-JTQLQIEISA-N 1 0 187.283 0.749 10 30 ACEERO C=CC[N@@H+](CCOC)C[C@@H](C)CO 683040994 487077946 /nfs/dbraw/zinc/07/79/46/487077946.db2.gz LNBOPYSZGKPFQK-SNVBAGLBSA-N 1 0 187.283 0.749 10 30 ACEERO C=CCCOCCN[C@H]1CC[NH2+]C1 231799588 487078475 /nfs/dbraw/zinc/07/84/75/487078475.db2.gz AKWLWAJOXKXBQR-JTQLQIEISA-N 1 0 184.283 0.531 10 30 ACEERO C=CCCOCCN[C@@H]1CC[NH2+]C1 231799586 487078557 /nfs/dbraw/zinc/07/85/57/487078557.db2.gz AKWLWAJOXKXBQR-SNVBAGLBSA-N 1 0 184.283 0.531 10 30 ACEERO C=CC[N@@H+](CCOC)CC(C)(C)O 683041507 487079423 /nfs/dbraw/zinc/07/94/23/487079423.db2.gz YQVVCOVAPHTCGM-UHFFFAOYSA-N 1 0 187.283 0.892 10 30 ACEERO CC#CC[N@@H+](CCOC)[C@@H]1CCOC1 683802466 487099064 /nfs/dbraw/zinc/09/90/64/487099064.db2.gz SUTKFUJBZMVVNH-LLVKDONJSA-N 1 0 197.278 0.747 10 30 ACEERO CC#CC[N@@H+](CCOC)[C@H]1CCOC1 683802467 487099092 /nfs/dbraw/zinc/09/90/92/487099092.db2.gz SUTKFUJBZMVVNH-NSHDSACASA-N 1 0 197.278 0.747 10 30 ACEERO C=CC[C@@H](C)NC(=O)[C@@H]1C[NH2+]C[C@H]1C 235416201 487103642 /nfs/dbraw/zinc/10/36/42/487103642.db2.gz UEYYFNJJTQDZPM-OPRDCNLKSA-N 1 0 196.294 0.923 10 30 ACEERO C=C(C)[C@H](CO)[N@@H+]1C[C@H](O)C(C)(C)C1 684108208 487108236 /nfs/dbraw/zinc/10/82/36/487108236.db2.gz RJHVBCIOWGKSQK-UWVGGRQHSA-N 1 0 199.294 0.626 10 30 ACEERO C=C(C)[C@@H](CO)[N@@H+]1C[C@H](O)C(C)(C)C1 684108210 487108385 /nfs/dbraw/zinc/10/83/85/487108385.db2.gz RJHVBCIOWGKSQK-ZJUUUORDSA-N 1 0 199.294 0.626 10 30 ACEERO C=C(C)[C@H](CO)[N@@H+]1C[C@@H](O)C(C)(C)C1 684108209 487108741 /nfs/dbraw/zinc/10/87/41/487108741.db2.gz RJHVBCIOWGKSQK-VHSXEESVSA-N 1 0 199.294 0.626 10 30 ACEERO C=C(C)[C@@H](CO)[N@@H+]1C[C@@H](O)C(C)(C)C1 684108207 487108851 /nfs/dbraw/zinc/10/88/51/487108851.db2.gz RJHVBCIOWGKSQK-NXEZZACHSA-N 1 0 199.294 0.626 10 30 ACEERO C=CCCCNC(=O)NCC[NH+](C)C 684139655 487109360 /nfs/dbraw/zinc/10/93/60/487109360.db2.gz LSFTVROWWDMQIW-UHFFFAOYSA-N 1 0 199.298 0.813 10 30 ACEERO CC#CC[N@H+](CCO)[C@H]1CCO[C@@H]1C 684628515 487128673 /nfs/dbraw/zinc/12/86/73/487128673.db2.gz MDDDHQCMVLLYDC-MNOVXSKESA-N 1 0 197.278 0.481 10 30 ACEERO CC#CC[N@H+](CCO)[C@H]1CCO[C@H]1C 684628517 487128700 /nfs/dbraw/zinc/12/87/00/487128700.db2.gz MDDDHQCMVLLYDC-QWRGUYRKSA-N 1 0 197.278 0.481 10 30 ACEERO CC#CC[N@H+](CCO)[C@@H]1CCO[C@@H]1C 684628509 487129010 /nfs/dbraw/zinc/12/90/10/487129010.db2.gz MDDDHQCMVLLYDC-GHMZBOCLSA-N 1 0 197.278 0.481 10 30 ACEERO CC#CC[N@H+](CCO)[C@@H]1CCO[C@H]1C 684628518 487129058 /nfs/dbraw/zinc/12/90/58/487129058.db2.gz MDDDHQCMVLLYDC-WDEREUQCSA-N 1 0 197.278 0.481 10 30 ACEERO C=C(C)CN1CC[NH+](CCOC)CC1 685432641 487144704 /nfs/dbraw/zinc/14/47/04/487144704.db2.gz HTCGYSQDCZVXAI-UHFFFAOYSA-N 1 0 198.310 0.827 10 30 ACEERO CC#CC[N@H+]1CC[C@@H]1COC 306166245 487150426 /nfs/dbraw/zinc/15/04/26/487150426.db2.gz COWYWYUYOWZLFM-SECBINFHSA-N 1 0 153.225 0.730 10 30 ACEERO CC#CC[N@H+]1CC[C@H]1COC 306166246 487150610 /nfs/dbraw/zinc/15/06/10/487150610.db2.gz COWYWYUYOWZLFM-VIFPVBQESA-N 1 0 153.225 0.730 10 30 ACEERO C=C[C@H](CO)[NH2+]C1CSC1 306556819 487160574 /nfs/dbraw/zinc/16/05/74/487160574.db2.gz MGVFNEVBEKBVKI-ZCFIWIBFSA-N 1 0 159.254 0.238 10 30 ACEERO CC#CC[N@@H+]1C[C@H](O)CC[C@H]1C 306590036 487161647 /nfs/dbraw/zinc/16/16/47/487161647.db2.gz PDCCADZGLSJYBO-NXEZZACHSA-N 1 0 167.252 0.855 10 30 ACEERO C=CCNC(=O)[C@@H]1CCC[NH2+][C@H]1C 306668985 487164366 /nfs/dbraw/zinc/16/43/66/487164366.db2.gz GJRIWLNRPAZWKB-DTWKUNHWSA-N 1 0 182.267 0.677 10 30 ACEERO C=CCNC(=O)[C@H]1CCC[NH2+][C@@H]1C 306668982 487164470 /nfs/dbraw/zinc/16/44/70/487164470.db2.gz GJRIWLNRPAZWKB-BDAKNGLRSA-N 1 0 182.267 0.677 10 30 ACEERO C=C[C@@H](C)NC(=O)[C@H]1C[C@H](F)C[NH2+]1 306667722 487164602 /nfs/dbraw/zinc/16/46/02/487164602.db2.gz VQIDTGJCVYOAGG-GJMOJQLCSA-N 1 0 186.230 0.377 10 30 ACEERO C=C[C@H](C)NC(=O)[C@H]1C[C@H](F)C[NH2+]1 306667721 487164625 /nfs/dbraw/zinc/16/46/25/487164625.db2.gz VQIDTGJCVYOAGG-BIIVOSGPSA-N 1 0 186.230 0.377 10 30 ACEERO C=C(C)CCNC1=[NH+]CCCN1 306962270 487170171 /nfs/dbraw/zinc/17/01/71/487170171.db2.gz FXTCEGXRASOZGU-UHFFFAOYSA-N 1 0 167.256 0.892 10 30 ACEERO C=CCN1CC[C@H]2C[N@@H+](C)C[C@@H]21 306990653 487171002 /nfs/dbraw/zinc/17/10/02/487171002.db2.gz JGSDWMOBCWVXTO-UWVGGRQHSA-N 1 0 166.268 0.808 10 30 ACEERO C=CCN1CC[C@@H]2C[N@@H+](C)C[C@@H]21 306990664 487171137 /nfs/dbraw/zinc/17/11/37/487171137.db2.gz JGSDWMOBCWVXTO-ZJUUUORDSA-N 1 0 166.268 0.808 10 30 ACEERO C=CCN1CC[C@H]2C[N@@H+](C)C[C@H]21 306990658 487171335 /nfs/dbraw/zinc/17/13/35/487171335.db2.gz JGSDWMOBCWVXTO-VHSXEESVSA-N 1 0 166.268 0.808 10 30 ACEERO C=CCN1CC[C@@H]2C[N@@H+](C)C[C@H]21 306990648 487171432 /nfs/dbraw/zinc/17/14/32/487171432.db2.gz JGSDWMOBCWVXTO-NXEZZACHSA-N 1 0 166.268 0.808 10 30 ACEERO C=CCNC(=O)N[C@]1(C)CC[NH2+]C1 307465076 487181929 /nfs/dbraw/zinc/18/19/29/487181929.db2.gz MFKVDQBDPNJUBV-SECBINFHSA-N 1 0 183.255 0.224 10 30 ACEERO C=CCNC(=O)N[C@@]1(C)CC[NH2+]C1 307465078 487181945 /nfs/dbraw/zinc/18/19/45/487181945.db2.gz MFKVDQBDPNJUBV-VIFPVBQESA-N 1 0 183.255 0.224 10 30 ACEERO CC#CCC[N@@H+]1CCC[C@](O)(CO)C1 307545791 487182902 /nfs/dbraw/zinc/18/29/02/487182902.db2.gz KLKGAGMPXBXPAD-LLVKDONJSA-N 1 0 197.278 0.219 10 30 ACEERO CC#CCC[N@@H+]1CCC[C@@](O)(CO)C1 307545792 487182974 /nfs/dbraw/zinc/18/29/74/487182974.db2.gz KLKGAGMPXBXPAD-NSHDSACASA-N 1 0 197.278 0.219 10 30 ACEERO C=CCCNC(=O)[C@H]1CC[NH2+]1 307576004 487184546 /nfs/dbraw/zinc/18/45/46/487184546.db2.gz ADCDSDCAEUGTQZ-SSDOTTSWSA-N 1 0 154.213 0.041 10 30 ACEERO C=C1CCN(C(=O)[C@H]2CC[NH2+]C2)CC1 307594551 487186131 /nfs/dbraw/zinc/18/61/31/487186131.db2.gz IWPNIGXMFUQKDB-JTQLQIEISA-N 1 0 194.278 0.775 10 30 ACEERO C=C1CCN(C(=O)[C@@H]2CC[NH2+]C2)CC1 307594553 487186271 /nfs/dbraw/zinc/18/62/71/487186271.db2.gz IWPNIGXMFUQKDB-SNVBAGLBSA-N 1 0 194.278 0.775 10 30 ACEERO C=CCNC(=O)N[C@@H]1CCC[C@H]([NH3+])C1 307637573 487186748 /nfs/dbraw/zinc/18/67/48/487186748.db2.gz WYDJOZUZNXXOHE-DTWKUNHWSA-N 1 0 197.282 0.742 10 30 ACEERO C=CCNC(=O)N[C@H]1CCC[C@@H]([NH3+])C1 307637570 487187197 /nfs/dbraw/zinc/18/71/97/487187197.db2.gz WYDJOZUZNXXOHE-BDAKNGLRSA-N 1 0 197.282 0.742 10 30 ACEERO C=CCNC(=O)CC1([NH3+])CC1 307647990 487187461 /nfs/dbraw/zinc/18/74/61/487187461.db2.gz DITRKGXWNOCEAX-UHFFFAOYSA-N 1 0 154.213 0.170 10 30 ACEERO COCC#CC[NH2+][C@H](C)COC 307992956 487192271 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0.284 10 30 ACEERO C=CCNC(=O)N[C@@H](C)C[C@H](C)[NH3+] 320784178 487210289 /nfs/dbraw/zinc/21/02/89/487210289.db2.gz DYLZVVFVYFZTOJ-YUMQZZPRSA-N 1 0 185.271 0.597 10 30 ACEERO C=CC[C@@H](CO)[NH2+]CC(C)(C)O 320757120 487210313 /nfs/dbraw/zinc/21/03/13/487210313.db2.gz OHMHAOHXOVOYKN-QMMMGPOBSA-N 1 0 173.256 0.284 10 30 ACEERO C=CC[C@H](CO)[NH2+][C@@H]1CCCC[C@H]1O 320666738 487210328 /nfs/dbraw/zinc/21/03/28/487210328.db2.gz RNZPDBUFAQSHSM-GMTAPVOTSA-N 1 0 199.294 0.817 10 30 ACEERO C=CCNC(=O)N[C@H](C)C[C@@H](C)[NH3+] 320783262 487210344 /nfs/dbraw/zinc/21/03/44/487210344.db2.gz DYLZVVFVYFZTOJ-HTQZYQBOSA-N 1 0 185.271 0.597 10 30 ACEERO C=CC[C@@H](CO)[NH2+][C@@H]1CCCC[C@H]1O 320666746 487210367 /nfs/dbraw/zinc/21/03/67/487210367.db2.gz RNZPDBUFAQSHSM-HBNTYKKESA-N 1 0 199.294 0.817 10 30 ACEERO C=CCNC(=O)N[C@H](C)C[C@H](C)[NH3+] 320783263 487210376 /nfs/dbraw/zinc/21/03/76/487210376.db2.gz DYLZVVFVYFZTOJ-JGVFFNPUSA-N 1 0 185.271 0.597 10 30 ACEERO C=CC[C@@H](CO)[NH2+]C[C@H](O)CC 320728177 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187.283 0.674 10 30 ACEERO C=CCNC(=O)C[NH2+][C@H](C)[C@@H]1C[C@H]1C 322230714 487219463 /nfs/dbraw/zinc/21/94/63/487219463.db2.gz ZPVNGWAFPBJQHM-OPRDCNLKSA-N 1 0 196.294 0.923 10 30 ACEERO C=CCNC(=O)C[NH2+][C@H](C)[C@@H]1C[C@@H]1C 322230713 487219494 /nfs/dbraw/zinc/21/94/94/487219494.db2.gz ZPVNGWAFPBJQHM-IVZWLZJFSA-N 1 0 196.294 0.923 10 30 ACEERO C=CCNC(=O)C[NH2+][C@H](C)[C@H]1C[C@@H]1C 322230711 487219655 /nfs/dbraw/zinc/21/96/55/487219655.db2.gz ZPVNGWAFPBJQHM-AEJSXWLSSA-N 1 0 196.294 0.923 10 30 ACEERO C=CCNC(=O)C[NH2+][C@H](C)[C@H]1C[C@H]1C 322230712 487219725 /nfs/dbraw/zinc/21/97/25/487219725.db2.gz ZPVNGWAFPBJQHM-BBBLOLIVSA-N 1 0 196.294 0.923 10 30 ACEERO C=CCNC(=O)NCC(C)(C)[NH3+] 327985372 487226198 /nfs/dbraw/zinc/22/61/98/487226198.db2.gz FVVXZXGROOPBNJ-UHFFFAOYSA-N 1 0 171.244 0.209 10 30 ACEERO C=CCNC(=O)NC[C@@H]([NH3+])C(C)C 327627829 487226207 /nfs/dbraw/zinc/22/62/07/487226207.db2.gz OIADQKHWHJEKJE-MRVPVSSYSA-N 1 0 185.271 0.455 10 30 ACEERO 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MFEGSRQPWHEQPC-UHFFFAOYSA-N 1 0 199.298 0.799 10 30 ACEERO C=CCNC(=O)NCC([NH3+])(CC)CC 393909826 487269321 /nfs/dbraw/zinc/26/93/21/487269321.db2.gz RNJXPLTUPSXXHN-UHFFFAOYSA-N 1 0 199.298 0.989 10 30 ACEERO C=CCOCCNC1=[NH+]CCCN1 395244491 487272312 /nfs/dbraw/zinc/27/23/12/487272312.db2.gz ZWZOAPUJDNUISD-UHFFFAOYSA-N 1 0 183.255 0.128 10 30 ACEERO C=CC[C@@H](C)NC(=O)CC1([NH3+])CC1 398100324 487282230 /nfs/dbraw/zinc/28/22/30/487282230.db2.gz HITQXXDJLFQRNF-MRVPVSSYSA-N 1 0 182.267 0.949 10 30 ACEERO C=C[C@@H](C)NC(=O)CC1([NH3+])CC1 398062713 487282325 /nfs/dbraw/zinc/28/23/25/487282325.db2.gz HUGWYNCKHRGFNS-SSDOTTSWSA-N 1 0 168.240 0.559 10 30 ACEERO C=CC[C@H](C)NC(=O)CC1([NH3+])CC1 398100325 487282475 /nfs/dbraw/zinc/28/24/75/487282475.db2.gz HITQXXDJLFQRNF-QMMMGPOBSA-N 1 0 182.267 0.949 10 30 ACEERO C=CCN(C)C(=O)CC1([NH3+])CC1 398083078 487282515 /nfs/dbraw/zinc/28/25/15/487282515.db2.gz SIUNJWDMJXVIQL-UHFFFAOYSA-N 1 0 168.240 0.512 10 30 ACEERO C=C[C@H](C)NC(=O)CC1([NH3+])CC1 398062714 487282590 /nfs/dbraw/zinc/28/25/90/487282590.db2.gz HUGWYNCKHRGFNS-ZETCQYMHSA-N 1 0 168.240 0.559 10 30 ACEERO C=CCCNC(=O)CC1([NH3+])CC1 398091921 487282749 /nfs/dbraw/zinc/28/27/49/487282749.db2.gz YHAGZMIMGKXBIV-UHFFFAOYSA-N 1 0 168.240 0.560 10 30 ACEERO C=CCOCCNC(=O)CC1([NH3+])CC1 398145839 487283351 /nfs/dbraw/zinc/28/33/51/487283351.db2.gz LIHMVFUOZVENDW-UHFFFAOYSA-N 1 0 198.266 0.187 10 30 ACEERO C=CC[N@H+]1CCC[C@@](CO)(OC)C1 401892228 487289293 /nfs/dbraw/zinc/28/92/93/487289293.db2.gz YJLCUJCDTFDKCC-SNVBAGLBSA-N 1 0 185.267 0.646 10 30 ACEERO CC#CC[N@H+]1CCC[C@](CO)(OC)C1 401760969 487289323 /nfs/dbraw/zinc/28/93/23/487289323.db2.gz CBVIIPFKMGKVGH-NSHDSACASA-N 1 0 197.278 0.483 10 30 ACEERO C=CCn1cc([C@H](C)[NH2+]C)nn1 401815026 487289455 /nfs/dbraw/zinc/28/94/55/487289455.db2.gz GSNVMQANBUUJIT-ZETCQYMHSA-N 1 0 166.228 0.745 10 30 ACEERO C=CCn1cc(C(C)(C)[NH3+])nn1 401950938 487289465 /nfs/dbraw/zinc/28/94/65/487289465.db2.gz MBJYFSHGFBLAHE-UHFFFAOYSA-N 1 0 166.228 0.658 10 30 ACEERO C=CC[N@H+]1CCC[C@](CO)(OC)C1 401892227 487289571 /nfs/dbraw/zinc/28/95/71/487289571.db2.gz YJLCUJCDTFDKCC-JTQLQIEISA-N 1 0 185.267 0.646 10 30 ACEERO C=CCn1cc([C@@H](C)[NH2+]C)nn1 401815024 487289713 /nfs/dbraw/zinc/28/97/13/487289713.db2.gz GSNVMQANBUUJIT-SSDOTTSWSA-N 1 0 166.228 0.745 10 30 ACEERO C=CCn1cc(C[NH2+]C2CC2)nn1 401938338 487289720 /nfs/dbraw/zinc/28/97/20/487289720.db2.gz DIQLRPUECDYWFX-UHFFFAOYSA-N 1 0 178.239 0.716 10 30 ACEERO C=CCn1cc(CCC[NH3+])nn1 401937856 487289735 /nfs/dbraw/zinc/28/97/35/487289735.db2.gz DENZIGVLYATBRG-UHFFFAOYSA-N 1 0 166.228 0.355 10 30 ACEERO CC#CC[N@H+]1CCC[C@@](CO)(OC)C1 401760967 487289754 /nfs/dbraw/zinc/28/97/54/487289754.db2.gz CBVIIPFKMGKVGH-LLVKDONJSA-N 1 0 197.278 0.483 10 30 ACEERO C=CCn1cc([C@H]2CCC[NH2+]C2)nn1 404647379 487292112 /nfs/dbraw/zinc/29/21/12/487292112.db2.gz PENDOOYKCXRBEZ-VIFPVBQESA-N 1 0 192.266 0.931 10 30 ACEERO C=CCn1cc([C@@H]2CCC[NH2+]C2)nn1 404647378 487292230 /nfs/dbraw/zinc/29/22/30/487292230.db2.gz PENDOOYKCXRBEZ-SECBINFHSA-N 1 0 192.266 0.931 10 30 ACEERO Cc1cnc(C#CC[NH3+])c(F)c1 585145157 487297777 /nfs/dbraw/zinc/29/77/77/487297777.db2.gz ZUGZPDWBJXTLFN-UHFFFAOYSA-N 1 0 164.183 0.839 10 30 ACEERO Cc1ccnc(C#CC[NH3+])n1 585145148 487297842 /nfs/dbraw/zinc/29/78/42/487297842.db2.gz ZKBOECNQVLULMW-UHFFFAOYSA-N 1 0 147.181 0.095 10 30 ACEERO CC#CC[NH+]1C[C@@H](C)C(O)[C@H](C)C1 606255824 487303494 /nfs/dbraw/zinc/30/34/94/487303494.db2.gz JRMJAKOKFZKJQT-NXEZZACHSA-N 1 0 181.279 0.958 10 30 ACEERO CC#CC[N@@H+]1C[C@H](C)[C@@H](O)[C@H](C)C1 606255829 487303596 /nfs/dbraw/zinc/30/35/96/487303596.db2.gz JRMJAKOKFZKJQT-URLYPYJESA-N 1 0 181.279 0.958 10 30 ACEERO CC#CC[NH+]1C[C@H](C)C(O)[C@@H](C)C1 606255830 487303827 /nfs/dbraw/zinc/30/38/27/487303827.db2.gz JRMJAKOKFZKJQT-UWVGGRQHSA-N 1 0 181.279 0.958 10 30 ACEERO CC#CCN(C)C(=O)[C@H](CC)[NH+](C)C 647542219 487311193 /nfs/dbraw/zinc/31/11/93/487311193.db2.gz GVADOGIZYKWROH-JTQLQIEISA-N 1 0 196.294 0.808 10 30 ACEERO CC#CCN(C)C(=O)[C@@H](CC)[NH+](C)C 647542220 487311292 /nfs/dbraw/zinc/31/12/92/487311292.db2.gz GVADOGIZYKWROH-SNVBAGLBSA-N 1 0 196.294 0.808 10 30 ACEERO C=CCNC(=O)NC[C@H](C)C[NH3+] 668164891 487360327 /nfs/dbraw/zinc/36/03/27/487360327.db2.gz LSLDSEQYWGRGQX-SSDOTTSWSA-N 1 0 171.244 0.066 10 30 ACEERO C=CCNC(=O)NC[C@@H](C)C[NH3+] 668164892 487360376 /nfs/dbraw/zinc/36/03/76/487360376.db2.gz LSLDSEQYWGRGQX-ZETCQYMHSA-N 1 0 171.244 0.066 10 30 ACEERO C=CCNC(=O)NCCC[NH2+]C(C)C 668163961 487360580 /nfs/dbraw/zinc/36/05/80/487360580.db2.gz WKTDZHITWAYOSR-UHFFFAOYSA-N 1 0 199.298 0.860 10 30 ACEERO C=C[C@H](CO)[NH2+][C@@H]1CO[C@H](C2CC2)C1 668753802 487368414 /nfs/dbraw/zinc/36/84/14/487368414.db2.gz HTUFUIUXKRYBNJ-VWYCJHECSA-N 1 0 197.278 0.690 10 30 ACEERO C=C[C@H](CO)[NH2+][C@H]1CO[C@@H](C2CC2)C1 668753799 487368434 /nfs/dbraw/zinc/36/84/34/487368434.db2.gz HTUFUIUXKRYBNJ-GMTAPVOTSA-N 1 0 197.278 0.690 10 30 ACEERO C=C[C@H](CO)[NH2+][C@@H]1CO[C@@H](C2CC2)C1 668753801 487368531 /nfs/dbraw/zinc/36/85/31/487368531.db2.gz HTUFUIUXKRYBNJ-OUAUKWLOSA-N 1 0 197.278 0.690 10 30 ACEERO C=C[C@H](CO)[NH2+][C@H]1CO[C@H](C2CC2)C1 668753800 487368583 /nfs/dbraw/zinc/36/85/83/487368583.db2.gz HTUFUIUXKRYBNJ-MXWKQRLJSA-N 1 0 197.278 0.690 10 30 ACEERO C=CC[C@@H]1CCN1C(=O)C[NH+](C)C 890560930 582456934 /nfs/dbraw/zinc/45/69/34/582456934.db2.gz QGLWBSNVTHAFDN-SECBINFHSA-N 1 0 182.267 0.725 10 30 ACEERO C=CC[C@H]1CCN1C(=O)C[NH+](C)C 890560931 582457092 /nfs/dbraw/zinc/45/70/92/582457092.db2.gz QGLWBSNVTHAFDN-VIFPVBQESA-N 1 0 182.267 0.725 10 30 ACEERO N#CC[C@H](O)c1nc(CC[NH3+])cs1 757126205 582457699 /nfs/dbraw/zinc/45/76/99/582457699.db2.gz GLYAJNRLYQBZRS-ZETCQYMHSA-N 1 0 197.263 0.591 10 30 ACEERO N#CC[C@@H](O)c1nc(CC[NH3+])cs1 757126199 582457720 /nfs/dbraw/zinc/45/77/20/582457720.db2.gz GLYAJNRLYQBZRS-SSDOTTSWSA-N 1 0 197.263 0.591 10 30 ACEERO C[NH2+]Cc1csc([C@H](O)CC#N)n1 757123888 582457773 /nfs/dbraw/zinc/45/77/73/582457773.db2.gz BGDHABHOUQJZFX-SSDOTTSWSA-N 1 0 197.263 0.810 10 30 ACEERO C[NH2+]Cc1csc([C@@H](O)CC#N)n1 757123900 582457871 /nfs/dbraw/zinc/45/78/71/582457871.db2.gz BGDHABHOUQJZFX-ZETCQYMHSA-N 1 0 197.263 0.810 10 30 ACEERO Cc1nc([C@H](O)CC#N)sc1C[NH3+] 757134423 582458994 /nfs/dbraw/zinc/45/89/94/582458994.db2.gz YHPMUGADBIZJEN-ZCFIWIBFSA-N 1 0 197.263 0.857 10 30 ACEERO Cc1nc([C@@H](O)CC#N)sc1C[NH3+] 757134398 582459163 /nfs/dbraw/zinc/45/91/63/582459163.db2.gz YHPMUGADBIZJEN-LURJTMIESA-N 1 0 197.263 0.857 10 30 ACEERO C#CCCCCC[N@H+]1CC[C@@H]1C(N)=O 757139989 582461554 /nfs/dbraw/zinc/46/15/54/582461554.db2.gz ACPJJBVMXGYFMB-SNVBAGLBSA-N 1 0 194.278 0.740 10 30 ACEERO C#CCCCCC[N@H+]1CC[C@H]1C(N)=O 757139979 582461576 /nfs/dbraw/zinc/46/15/76/582461576.db2.gz ACPJJBVMXGYFMB-JTQLQIEISA-N 1 0 194.278 0.740 10 30 ACEERO C=CCCN1CC[C@H]1C[NH3+] 757141012 582462147 /nfs/dbraw/zinc/46/21/47/582462147.db2.gz CMOCBMDENJLVSD-QMMMGPOBSA-N 1 0 140.230 0.596 10 30 ACEERO C=CCCN1CC[C@@H]1C[NH3+] 757141005 582462534 /nfs/dbraw/zinc/46/25/34/582462534.db2.gz CMOCBMDENJLVSD-MRVPVSSYSA-N 1 0 140.230 0.596 10 30 ACEERO C=C(C)CN1CC[C@H]1C[NH3+] 757142763 582462967 /nfs/dbraw/zinc/46/29/67/582462967.db2.gz FMHASHYREPYCIN-QMMMGPOBSA-N 1 0 140.230 0.596 10 30 ACEERO C=C(C)CN1CC[C@@H]1C[NH3+] 757142754 582463016 /nfs/dbraw/zinc/46/30/16/582463016.db2.gz FMHASHYREPYCIN-MRVPVSSYSA-N 1 0 140.230 0.596 10 30 ACEERO C=C(C)CC[NH+](CCO)CCO 168027034 582464084 /nfs/dbraw/zinc/46/40/84/582464084.db2.gz LPBQPIREKZAUDZ-UHFFFAOYSA-N 1 0 173.256 0.239 10 30 ACEERO C=CCCCN1CC[C@H]1C[NH3+] 757146276 582465256 /nfs/dbraw/zinc/46/52/56/582465256.db2.gz PTLUKQHCIQTUAM-VIFPVBQESA-N 1 0 154.257 0.986 10 30 ACEERO C=CCCCN1CC[C@@H]1C[NH3+] 757146271 582465374 /nfs/dbraw/zinc/46/53/74/582465374.db2.gz PTLUKQHCIQTUAM-SECBINFHSA-N 1 0 154.257 0.986 10 30 ACEERO C=C(Cl)CN1CC[C@@H]1C[NH3+] 757149376 582466293 /nfs/dbraw/zinc/46/62/93/582466293.db2.gz ZVJWJMIXFXJSPA-SSDOTTSWSA-N 1 0 160.648 0.772 10 30 ACEERO C[C@H](S)C1C[NH2+]C1 757160220 582468119 /nfs/dbraw/zinc/46/81/19/582468119.db2.gz MKZFSMWEXVTCRQ-BYPYZUCNSA-N 1 0 117.217 0.524 10 30 ACEERO C[C@@H](S)C1C[NH2+]C1 757160221 582468236 /nfs/dbraw/zinc/46/82/36/582468236.db2.gz MKZFSMWEXVTCRQ-SCSAIBSYSA-N 1 0 117.217 0.524 10 30 ACEERO C[C@H](S)COCC[NH3+] 757163500 582468519 /nfs/dbraw/zinc/46/85/19/582468519.db2.gz QEZJOQGKWXYCMJ-YFKPBYRVSA-N 1 0 135.232 0.280 10 30 ACEERO C[C@@H](S)COCC[NH3+] 757163497 582468537 /nfs/dbraw/zinc/46/85/37/582468537.db2.gz QEZJOQGKWXYCMJ-RXMQYKEDSA-N 1 0 135.232 0.280 10 30 ACEERO S[C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 757164958 582468729 /nfs/dbraw/zinc/46/87/29/582468729.db2.gz JWWMGUMUIRBFOQ-DMHSOCPYSA-N 1 0 155.266 0.913 10 30 ACEERO [NH3+]C1CC(S)C1 757164083 582468803 /nfs/dbraw/zinc/46/88/03/582468803.db2.gz XZCDRQNSHOOVSR-UHFFFAOYSA-N 1 0 103.190 0.406 10 30 ACEERO S[C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 757164960 582469012 /nfs/dbraw/zinc/46/90/12/582469012.db2.gz 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0.220 10 30 ACEERO C#CC(=O)N[C@@H]1CC[N@H+](CC2CC2)C1 754016440 582778735 /nfs/dbraw/zinc/77/87/35/582778735.db2.gz BRTOKSVZECAXGK-SNVBAGLBSA-N 1 0 192.262 0.220 10 30 ACEERO C#CCC[N@H+]1CCCC[C@]1(C)C(N)=O 755253154 582785104 /nfs/dbraw/zinc/78/51/04/582785104.db2.gz BHQSJQBPIZDERT-LLVKDONJSA-N 1 0 194.278 0.740 10 30 ACEERO C#CCC[N@@H+]1CCN2CCOC[C@H]2C1 755213469 582785373 /nfs/dbraw/zinc/78/53/73/582785373.db2.gz VTWMFHRIBIFWKV-LLVKDONJSA-N 1 0 194.278 0.026 10 30 ACEERO C#CC[N@@H+]1CCc2cc[nH]c(=O)c2C1 755207202 582785442 /nfs/dbraw/zinc/78/54/42/582785442.db2.gz RFKFZLVZCIPAOR-UHFFFAOYSA-N 1 0 188.230 0.779 10 30 ACEERO C#CCC[N@@H+]1CCN2CCOC[C@@H]2C1 755213472 582785492 /nfs/dbraw/zinc/78/54/92/582785492.db2.gz VTWMFHRIBIFWKV-NSHDSACASA-N 1 0 194.278 0.026 10 30 ACEERO C#CCC[N@H+]1CCCC[C@@]1(C)C(N)=O 755253155 582786079 /nfs/dbraw/zinc/78/60/79/582786079.db2.gz BHQSJQBPIZDERT-NSHDSACASA-N 1 0 194.278 0.740 10 30 ACEERO C#CCCCN1CCN(CC)C(=O)C1 755289599 582786153 /nfs/dbraw/zinc/78/61/53/582786153.db2.gz GFTRFQLGHLRRNY-UHFFFAOYSA-N 1 0 194.278 0.564 10 30 ACEERO Cc1[nH]cnc1C=NN[C@@H](C)CC#N 755804276 582788909 /nfs/dbraw/zinc/78/89/09/582788909.db2.gz LGGHWARRCRKLDW-ZETCQYMHSA-N 1 0 191.238 0.944 10 30 ACEERO Cc1[nH]cnc1C=NN[C@H](C)CC#N 755804274 582789835 /nfs/dbraw/zinc/78/98/35/582789835.db2.gz LGGHWARRCRKLDW-SSDOTTSWSA-N 1 0 191.238 0.944 10 30 ACEERO C#CC[NH+]1CCC(OCCCO)CC1 756905355 582793449 /nfs/dbraw/zinc/79/34/49/582793449.db2.gz UZUUFHZQNHJDBZ-UHFFFAOYSA-N 1 0 197.278 0.483 10 30 ACEERO C#CCCC[N@@H+]1CCO[C@H]([C@H](C)O)C1 839672670 582797007 /nfs/dbraw/zinc/79/70/07/582797007.db2.gz STIZJGSUWVVORZ-QWRGUYRKSA-N 1 0 197.278 0.481 10 30 ACEERO C#CC[N@H+]1CCC[C@@](C)(C(=O)OC)C1 839664448 582795477 /nfs/dbraw/zinc/79/54/77/582795477.db2.gz CJJBLSHRROFJOM-LLVKDONJSA-N 1 0 195.262 0.895 10 30 ACEERO C#CCCC[N@@H+]1CCO[C@@H]([C@H](C)O)C1 839672673 582796149 /nfs/dbraw/zinc/79/61/49/582796149.db2.gz STIZJGSUWVVORZ-WDEREUQCSA-N 1 0 197.278 0.481 10 30 ACEERO C#CC[N@@H+](CC(=O)NC)C1CCCC1 757419226 582796196 /nfs/dbraw/zinc/79/61/96/582796196.db2.gz PJGJEVLOBUAIEH-UHFFFAOYSA-N 1 0 194.278 0.610 10 30 ACEERO C#CCCC[N@@H+]1CCO[C@H]([C@@H](C)O)C1 839672669 582796393 /nfs/dbraw/zinc/79/63/93/582796393.db2.gz STIZJGSUWVVORZ-MNOVXSKESA-N 1 0 197.278 0.481 10 30 ACEERO C#CC[N@@H+](CC)CC1(O)CCC1 757549167 582796450 /nfs/dbraw/zinc/79/64/50/582796450.db2.gz WCLZYKDCGBPXOY-UHFFFAOYSA-N 1 0 167.252 0.857 10 30 ACEERO C#CC[N@H+]1CCC[C@](C)(C(=O)OC)C1 839664574 582796760 /nfs/dbraw/zinc/79/67/60/582796760.db2.gz CJJBLSHRROFJOM-NSHDSACASA-N 1 0 195.262 0.895 10 30 ACEERO C#CC[N@H+](C[C@H]1CCC(=O)N1)C(C)C 839669404 582796949 /nfs/dbraw/zinc/79/69/49/582796949.db2.gz FUEBABREPXMCLQ-SNVBAGLBSA-N 1 0 194.278 0.609 10 30 ACEERO C#CCCC[N@@H+]1CCO[C@@H]([C@@H](C)O)C1 839672666 582797042 /nfs/dbraw/zinc/79/70/42/582797042.db2.gz STIZJGSUWVVORZ-GHMZBOCLSA-N 1 0 197.278 0.481 10 30 ACEERO C#CCN1CC[NH+]([C@H]2CCOC2)CC1 757633612 582797876 /nfs/dbraw/zinc/79/78/76/582797876.db2.gz DIPGTTNYQMMIJY-NSHDSACASA-N 1 0 194.278 0.026 10 30 ACEERO C#CCN1CC[NH+]([C@@H]2CCOC2)CC1 757633603 582798106 /nfs/dbraw/zinc/79/81/06/582798106.db2.gz DIPGTTNYQMMIJY-LLVKDONJSA-N 1 0 194.278 0.026 10 30 ACEERO C#CCCCC(=O)N1CC([NH+](C)C)C1 760482460 582807037 /nfs/dbraw/zinc/80/70/37/582807037.db2.gz ANOBXLSPTJRRAH-UHFFFAOYSA-N 1 0 194.278 0.562 10 30 ACEERO C#CC[NH+](CC#C)C[C@H](O)CCC=C 760865349 582808158 /nfs/dbraw/zinc/80/81/58/582808158.db2.gz AMSBGZFTTVQEQO-GFCCVEGCSA-N 1 0 191.274 0.882 10 30 ACEERO C#CC[NH+](CC#C)C[C@@H](O)CCC=C 760865352 582808184 /nfs/dbraw/zinc/80/81/84/582808184.db2.gz AMSBGZFTTVQEQO-LBPRGKRZSA-N 1 0 191.274 0.882 10 30 ACEERO C#CCC[N@H+]1CCN(C(C)=O)C[C@@H]1C 760846632 582808376 /nfs/dbraw/zinc/80/83/76/582808376.db2.gz ILAMTHICGZQSFW-JTQLQIEISA-N 1 0 194.278 0.562 10 30 ACEERO C#CCC[N@H+]1CCN(C(C)=O)C[C@H]1C 760846635 582808434 /nfs/dbraw/zinc/80/84/34/582808434.db2.gz ILAMTHICGZQSFW-SNVBAGLBSA-N 1 0 194.278 0.562 10 30 ACEERO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@H]2C[C@H]21 761091052 582809049 /nfs/dbraw/zinc/80/90/49/582809049.db2.gz JIVFLITXJAFKRN-LPEHRKFASA-N 1 0 192.262 0.219 10 30 ACEERO C=CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H]2C[C@@H]21 761084817 582809643 /nfs/dbraw/zinc/80/96/43/582809643.db2.gz BANWADVHUUPPLT-AEJSXWLSSA-N 1 0 194.278 0.771 10 30 ACEERO C=CCNC(=O)[C@H](C)[N@@H+]1CC[C@H]2C[C@H]21 761084831 582809738 /nfs/dbraw/zinc/80/97/38/582809738.db2.gz BANWADVHUUPPLT-LPEHRKFASA-N 1 0 194.278 0.771 10 30 ACEERO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H]2C[C@@H]21 761091038 582809978 /nfs/dbraw/zinc/80/99/78/582809978.db2.gz JIVFLITXJAFKRN-AEJSXWLSSA-N 1 0 192.262 0.219 10 30 ACEERO C#CCCNC(=O)C1([NH+](C)C)CCC1 763047547 582816849 /nfs/dbraw/zinc/81/68/49/582816849.db2.gz KZMVMKTUXBLKHE-UHFFFAOYSA-N 1 0 194.278 0.610 10 30 ACEERO COCC#CC[N@@H+]1CC[C@H]2C[C@H]21 762925900 582817301 /nfs/dbraw/zinc/81/73/01/582817301.db2.gz IUCFUFLAFBTBBB-VHSXEESVSA-N 1 0 165.236 0.730 10 30 ACEERO COCC#CC[N@@H+]1CC[C@@H]2C[C@@H]21 762925901 582817645 /nfs/dbraw/zinc/81/76/45/582817645.db2.gz IUCFUFLAFBTBBB-ZJUUUORDSA-N 1 0 165.236 0.730 10 30 ACEERO C#CC[N@@H+](CCOCCOC)C1CC1 763954937 582821090 /nfs/dbraw/zinc/82/10/90/582821090.db2.gz AGNRTFXDSFUCFX-UHFFFAOYSA-N 1 0 197.278 0.747 10 30 ACEERO C#CC[N@H+](CCn1cncn1)C1CC1 763957535 582821214 /nfs/dbraw/zinc/82/12/14/582821214.db2.gz BYSLHTFTVWJTEP-UHFFFAOYSA-N 1 0 190.250 0.376 10 30 ACEERO C=C(C[NH+](C)C)C(=O)NC[C@@H]1C[C@H]1C 764285973 582822043 /nfs/dbraw/zinc/82/20/43/582822043.db2.gz FZQOAKUHPPIMOW-SCZZXKLOSA-N 1 0 196.294 0.876 10 30 ACEERO C=C(C[NH+](C)C)C(=O)NC[C@H]1C[C@@H]1C 764285974 582822158 /nfs/dbraw/zinc/82/21/58/582822158.db2.gz FZQOAKUHPPIMOW-WCBMZHEXSA-N 1 0 196.294 0.876 10 30 ACEERO C#CCC[N@H+]1CCC[C@@H]1C(=O)N(C)C 764235378 582822243 /nfs/dbraw/zinc/82/22/43/582822243.db2.gz VUANJXMZIPWTIC-SNVBAGLBSA-N 1 0 194.278 0.562 10 30 ACEERO C=C(C[NH+](C)C)C(=O)NC[C@@H]1C[C@@H]1C 764285975 582822353 /nfs/dbraw/zinc/82/23/53/582822353.db2.gz FZQOAKUHPPIMOW-WPRPVWTQSA-N 1 0 196.294 0.876 10 30 ACEERO C=C(C[NH+](C)C)C(=O)NC[C@H]1C[C@H]1C 764285972 582822724 /nfs/dbraw/zinc/82/27/24/582822724.db2.gz FZQOAKUHPPIMOW-PSASIEDQSA-N 1 0 196.294 0.876 10 30 ACEERO CC#CC(=O)N1CCC[C@H]([NH+](C)C)C1 764469050 582823002 /nfs/dbraw/zinc/82/30/02/582823002.db2.gz CNTFCEIFCMMEBZ-JTQLQIEISA-N 1 0 194.278 0.562 10 30 ACEERO C=C(C[NH+](C)C)C(=O)N[C@H](C#N)CC 764472722 582823140 /nfs/dbraw/zinc/82/31/40/582823140.db2.gz PUSDYLLSJUBWJW-VIFPVBQESA-N 1 0 195.266 0.523 10 30 ACEERO C=C(C[NH+](C)C)C(=O)N[C@@H](C#N)CC 764472721 582823204 /nfs/dbraw/zinc/82/32/04/582823204.db2.gz PUSDYLLSJUBWJW-SECBINFHSA-N 1 0 195.266 0.523 10 30 ACEERO CC#CC(=O)N1CCC[C@@H]([NH+](C)C)C1 764469051 582823234 /nfs/dbraw/zinc/82/32/34/582823234.db2.gz CNTFCEIFCMMEBZ-SNVBAGLBSA-N 1 0 194.278 0.562 10 30 ACEERO C#C[C@H](C)N(C)CN1C[C@H](C)CC1=O 766665073 582828135 /nfs/dbraw/zinc/82/81/35/582828135.db2.gz DOUZBFCYXHMZPF-ZJUUUORDSA-N 1 0 194.278 0.766 10 30 ACEERO C#C[C@@H](C)N(C)CN1C[C@@H](C)CC1=O 766665072 582828343 /nfs/dbraw/zinc/82/83/43/582828343.db2.gz DOUZBFCYXHMZPF-VHSXEESVSA-N 1 0 194.278 0.766 10 30 ACEERO C#C[C@@H](C)N(C)CN1C[C@H](C)CC1=O 766665070 582828754 /nfs/dbraw/zinc/82/87/54/582828754.db2.gz DOUZBFCYXHMZPF-NXEZZACHSA-N 1 0 194.278 0.766 10 30 ACEERO C#C[C@H](C)N(C)CN1C[C@@H](C)CC1=O 766665071 582828843 /nfs/dbraw/zinc/82/88/43/582828843.db2.gz DOUZBFCYXHMZPF-UWVGGRQHSA-N 1 0 194.278 0.766 10 30 ACEERO C#CC[NH+](CC#C)C[C@@H]1CCCOC1 768529830 582835623 /nfs/dbraw/zinc/83/56/23/582835623.db2.gz GCXLYHQLLKPUPJ-LBPRGKRZSA-N 1 0 191.274 0.981 10 30 ACEERO C#CC[NH+](CC#C)C[C@H]1CCCOC1 768529829 582836400 /nfs/dbraw/zinc/83/64/00/582836400.db2.gz GCXLYHQLLKPUPJ-GFCCVEGCSA-N 1 0 191.274 0.981 10 30 ACEERO C#CCC[N@@H+]1CCO[C@]2(CCOC2)C1 769220989 582838015 /nfs/dbraw/zinc/83/80/15/582838015.db2.gz KBNVILPKBJSARA-LLVKDONJSA-N 1 0 195.262 0.501 10 30 ACEERO 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LNNBZOQLBYLQMU-NSHDSACASA-N 1 0 197.278 0.747 10 30 ACEERO C#CCC[N@@H+]1CCN(CCO)[C@@H](C)C1 778351682 582870203 /nfs/dbraw/zinc/87/02/03/582870203.db2.gz QWCPDHZTXVWYQW-NSHDSACASA-N 1 0 196.294 0.008 10 30 ACEERO C#CCC[N@@H+]1CCN(CCO)[C@H](C)C1 778351673 582870400 /nfs/dbraw/zinc/87/04/00/582870400.db2.gz QWCPDHZTXVWYQW-LLVKDONJSA-N 1 0 196.294 0.008 10 30 ACEERO C#CCNC(=O)N(C)CCC[NH+](C)C 779363905 582872879 /nfs/dbraw/zinc/87/28/79/582872879.db2.gz ODLNXSJASHDBKM-UHFFFAOYSA-N 1 0 197.282 0.213 10 30 ACEERO COC[C@@H](C)C=NNC1=[NH+][C@@H](C)CN1 779799552 582874870 /nfs/dbraw/zinc/87/48/70/582874870.db2.gz VGJKMDYXGOXJPK-YUMQZZPRSA-N 1 0 198.270 0.192 10 30 ACEERO C[C@@H]1C[NH+]=C(NN=Cc2ccoc2)N1 779797305 582874972 /nfs/dbraw/zinc/87/49/72/582874972.db2.gz FBFPYXSTDUMDNC-SSDOTTSWSA-N 1 0 192.222 0.551 10 30 ACEERO C[C@H]1CNC(NN=C2CCCOC2)=[NH+]1 779801598 582874980 /nfs/dbraw/zinc/87/49/80/582874980.db2.gz VAFPGCFXQXSBCI-ZETCQYMHSA-N 1 0 196.254 0.090 10 30 ACEERO 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828488381 583059109 /nfs/dbraw/zinc/05/91/09/583059109.db2.gz NMIACZKGGCHDGS-QWRGUYRKSA-N 1 0 199.294 0.892 10 30 ACEERO C=C(C)[C@@H](CO)[N@@H+]1CCOC[C@H](C)C1 828488378 583059258 /nfs/dbraw/zinc/05/92/58/583059258.db2.gz NMIACZKGGCHDGS-GHMZBOCLSA-N 1 0 199.294 0.892 10 30 ACEERO C=C(C)[C@H](CO)[N@@H+]1CCOC[C@H](C)C1 828488379 583059341 /nfs/dbraw/zinc/05/93/41/583059341.db2.gz NMIACZKGGCHDGS-MNOVXSKESA-N 1 0 199.294 0.892 10 30 ACEERO C#CC(C)(C)[N@H+](C)C[C@H]1COCCO1 829243430 583061703 /nfs/dbraw/zinc/06/17/03/583061703.db2.gz DKCGUQWRCDFVEX-JTQLQIEISA-N 1 0 197.278 0.745 10 30 ACEERO C#C[C@H](C)[N@H+](C)C[C@@H]1COCCO1 829282850 583061725 /nfs/dbraw/zinc/06/17/25/583061725.db2.gz CWEPFRBXSPASLG-VHSXEESVSA-N 1 0 183.251 0.355 10 30 ACEERO C#CC[N@@H+](C)C[C@H](O)CCC 829158832 583061752 /nfs/dbraw/zinc/06/17/52/583061752.db2.gz GECGHVPKLRCOBD-SECBINFHSA-N 1 0 155.241 0.712 10 30 ACEERO C#CC[N@@H+](C)CCC[C@@H](C)O 829158545 583061766 /nfs/dbraw/zinc/06/17/66/583061766.db2.gz AFLSVTLXDBHTDT-SECBINFHSA-N 1 0 155.241 0.712 10 30 ACEERO C#C[C@H](C)[N@H+](C)C[C@H]1COCCO1 829282849 583061993 /nfs/dbraw/zinc/06/19/93/583061993.db2.gz CWEPFRBXSPASLG-UWVGGRQHSA-N 1 0 183.251 0.355 10 30 ACEERO C#CC[N@@H+](C)C[C@@H](O)CCC 829158833 583062005 /nfs/dbraw/zinc/06/20/05/583062005.db2.gz GECGHVPKLRCOBD-VIFPVBQESA-N 1 0 155.241 0.712 10 30 ACEERO C#CC[N@@H+](C)[C@H]1CCN2CCO[C@H]1C2 830287361 583066766 /nfs/dbraw/zinc/06/67/66/583066766.db2.gz YUPZRPLUGREOAZ-QWRGUYRKSA-N 1 0 194.278 0.025 10 30 ACEERO C#C[C@@H](C)[N@H+](C)C[C@H]1COCCO1 829282851 583062032 /nfs/dbraw/zinc/06/20/32/583062032.db2.gz CWEPFRBXSPASLG-ZJUUUORDSA-N 1 0 183.251 0.355 10 30 ACEERO C#C[C@H](C)[N@@H+](C)CC1(C(=O)OC)CC1 829283695 583062044 /nfs/dbraw/zinc/06/20/44/583062044.db2.gz SUFYOVCWBMSKDV-VIFPVBQESA-N 1 0 195.262 0.893 10 30 ACEERO C#CC[N@@H+](C)CCC[C@H](C)O 829158546 583062074 /nfs/dbraw/zinc/06/20/74/583062074.db2.gz AFLSVTLXDBHTDT-VIFPVBQESA-N 1 0 155.241 0.712 10 30 ACEERO C#CC(C)(C)[N@H+](C)C[C@@H]1COCCO1 829243432 583062082 /nfs/dbraw/zinc/06/20/82/583062082.db2.gz DKCGUQWRCDFVEX-SNVBAGLBSA-N 1 0 197.278 0.745 10 30 ACEERO C#C[C@@H](C)[N@H+](C)C[C@@H]1COCCO1 829282848 583062099 /nfs/dbraw/zinc/06/20/99/583062099.db2.gz CWEPFRBXSPASLG-NXEZZACHSA-N 1 0 183.251 0.355 10 30 ACEERO C#CC[N@@H+](C)CC1(C(=O)OC)CC1 829158913 583062111 /nfs/dbraw/zinc/06/21/11/583062111.db2.gz HRSMEUHTKFONKC-UHFFFAOYSA-N 1 0 181.235 0.505 10 30 ACEERO C#C[C@@H](C)[N@@H+](C)CC1(C(=O)OC)CC1 829283694 583062119 /nfs/dbraw/zinc/06/21/19/583062119.db2.gz SUFYOVCWBMSKDV-SECBINFHSA-N 1 0 195.262 0.893 10 30 ACEERO CC(C)C#CC(=O)N(C)CC[NH+](C)C 829512637 583062812 /nfs/dbraw/zinc/06/28/12/583062812.db2.gz FGZWFVSKQXGQBE-UHFFFAOYSA-N 1 0 196.294 0.666 10 30 ACEERO C#CCN(C)C(=O)[C@@H]1CC[N@H+](C)[C@@H]1C 830235221 583066339 /nfs/dbraw/zinc/06/63/39/583066339.db2.gz DWDIIZOWHUIKBG-NXEZZACHSA-N 1 0 194.278 0.418 10 30 ACEERO C#CCC[NH2+][C@@H]1COC[C@H]1OC 830101873 583066404 /nfs/dbraw/zinc/06/64/04/583066404.db2.gz AECLMVGVMBIGHM-RKDXNWHRSA-N 1 0 169.224 0.013 10 30 ACEERO C#CC[N@@H+](C)[C@@H]1CCN2CCO[C@H]1C2 830287360 583066917 /nfs/dbraw/zinc/06/69/17/583066917.db2.gz YUPZRPLUGREOAZ-MNOVXSKESA-N 1 0 194.278 0.025 10 30 ACEERO C#CC1CC[NH+](CCCO)CC1 830311106 583066991 /nfs/dbraw/zinc/06/69/91/583066991.db2.gz DMHITKBEUZISFQ-UHFFFAOYSA-N 1 0 167.252 0.714 10 30 ACEERO C#CCC[N@@H+](C)CC(C)(C)CO 830703220 583069473 /nfs/dbraw/zinc/06/94/73/583069473.db2.gz AFYNBEYXYGLTRQ-UHFFFAOYSA-N 1 0 169.268 0.960 10 30 ACEERO C#CC[N@H+]1CC[C@](O)(C(F)F)C1 831169735 583071422 /nfs/dbraw/zinc/07/14/22/583071422.db2.gz HHABDQWLGDGTTO-MRVPVSSYSA-N 1 0 175.178 0.322 10 30 ACEERO C#CCC[N@H+]1CC[C@@](O)(C(F)F)C1 831175205 583072198 /nfs/dbraw/zinc/07/21/98/583072198.db2.gz HFAUXVDAWBMLJX-VIFPVBQESA-N 1 0 189.205 0.712 10 30 ACEERO C#CCC[N@H+]1CC[C@](O)(C(F)F)C1 831175203 583072323 /nfs/dbraw/zinc/07/23/23/583072323.db2.gz HFAUXVDAWBMLJX-SECBINFHSA-N 1 0 189.205 0.712 10 30 ACEERO C#CC[N@H+]1CC[C@@](O)(C(F)F)C1 831169736 583072522 /nfs/dbraw/zinc/07/25/22/583072522.db2.gz HHABDQWLGDGTTO-QMMMGPOBSA-N 1 0 175.178 0.322 10 30 ACEERO C#CC[N@H+]1CC[C@@H](OC)[C@H](C)C1 831527153 583074296 /nfs/dbraw/zinc/07/42/96/583074296.db2.gz CJOMNNAHXJXGCN-NXEZZACHSA-N 1 0 167.252 0.976 10 30 ACEERO C#CC[N@H+]1CC[C@H](OC)[C@@H](C)C1 831527154 583074421 /nfs/dbraw/zinc/07/44/21/583074421.db2.gz CJOMNNAHXJXGCN-UWVGGRQHSA-N 1 0 167.252 0.976 10 30 ACEERO C#CC[N@H+]1CC[C@@H](OC)[C@@H](C)C1 831527156 583074565 /nfs/dbraw/zinc/07/45/65/583074565.db2.gz CJOMNNAHXJXGCN-VHSXEESVSA-N 1 0 167.252 0.976 10 30 ACEERO C#CC[N@H+]1CC[C@H](OC)[C@H](C)C1 831527157 583074840 /nfs/dbraw/zinc/07/48/40/583074840.db2.gz CJOMNNAHXJXGCN-ZJUUUORDSA-N 1 0 167.252 0.976 10 30 ACEERO C#CCCC[N@H+]1CC[C@@H](O)[C@H]1C 832219311 583077286 /nfs/dbraw/zinc/07/72/86/583077286.db2.gz CTMZKKBHRPXMJG-NXEZZACHSA-N 1 0 167.252 0.855 10 30 ACEERO C#CC[N@H+]1CC[C@@H](CCCO)C1 832781277 583080313 /nfs/dbraw/zinc/08/03/13/583080313.db2.gz AMHYGGVZAHTHTI-SNVBAGLBSA-N 1 0 167.252 0.714 10 30 ACEERO C#CC[N@H+]1CC[C@H](CCCO)C1 832781274 583080992 /nfs/dbraw/zinc/08/09/92/583080992.db2.gz AMHYGGVZAHTHTI-JTQLQIEISA-N 1 0 167.252 0.714 10 30 ACEERO C#CC(=O)NCC[N@H+]1CCCC1(C)C 837176149 583107136 /nfs/dbraw/zinc/10/71/36/583107136.db2.gz BZGIEASVEGQFTA-UHFFFAOYSA-N 1 0 194.278 0.610 10 30 ACEERO C#CCNC(=O)N1CC[NH2+]C(C)(C)C1 841507323 583114776 /nfs/dbraw/zinc/11/47/76/583114776.db2.gz BYOVGSYHWBTJJD-UHFFFAOYSA-N 1 0 195.266 0.013 10 30 ACEERO C#CCCCCNC(=O)NCCC[NH3+] 841860552 583118106 /nfs/dbraw/zinc/11/81/06/583118106.db2.gz OUYNMRLKDJLTAF-UHFFFAOYSA-N 1 0 197.282 0.438 10 30 ACEERO C#CCN(CC)C(=O)N[C@@H](C)[C@H](C)[NH3+] 842001784 583120034 /nfs/dbraw/zinc/12/00/34/583120034.db2.gz BRQWPJABMCRGKB-IUCAKERBSA-N 1 0 197.282 0.387 10 30 ACEERO C=C(Cl)CNC(=O)NCCC[NH3+] 841930052 583119126 /nfs/dbraw/zinc/11/91/26/583119126.db2.gz QIFHLMMTCPRSNT-UHFFFAOYSA-N 1 0 191.662 0.387 10 30 ACEERO C#C[C@H](NC(=O)NCCC[NH3+])C(C)C 841904487 583119215 /nfs/dbraw/zinc/11/92/15/583119215.db2.gz PAHHZPVAOOSCFU-VIFPVBQESA-N 1 0 197.282 0.292 10 30 ACEERO C#C[C@@H](NC(=O)NCCC[NH3+])C(C)C 841904486 583119243 /nfs/dbraw/zinc/11/92/43/583119243.db2.gz PAHHZPVAOOSCFU-SECBINFHSA-N 1 0 197.282 0.292 10 30 ACEERO C#C[C@H](CCC)NC(=O)NCCC[NH3+] 841928807 583119357 /nfs/dbraw/zinc/11/93/57/583119357.db2.gz BVPIVPNWQAJNMQ-SECBINFHSA-N 1 0 197.282 0.436 10 30 ACEERO C=CCN(C(=O)NCCC[NH3+])C(C)C 841932200 583119383 /nfs/dbraw/zinc/11/93/83/583119383.db2.gz MAPSFXCUKNSDJU-UHFFFAOYSA-N 1 0 199.298 0.941 10 30 ACEERO C#C[C@@H](CCC)NC(=O)NCCC[NH3+] 841928809 583119435 /nfs/dbraw/zinc/11/94/35/583119435.db2.gz BVPIVPNWQAJNMQ-VIFPVBQESA-N 1 0 197.282 0.436 10 30 ACEERO C#CCN(CC)C(=O)N[C@H](C)[C@H](C)[NH3+] 842001758 583119690 /nfs/dbraw/zinc/11/96/90/583119690.db2.gz BRQWPJABMCRGKB-DTWKUNHWSA-N 1 0 197.282 0.387 10 30 ACEERO C#CCN(CC)C(=O)N[C@H](C)[C@@H](C)[NH3+] 842001785 583119979 /nfs/dbraw/zinc/11/99/79/583119979.db2.gz BRQWPJABMCRGKB-RKDXNWHRSA-N 1 0 197.282 0.387 10 30 ACEERO C#C[C@H](C)NC(=O)N[C@@H](C)[C@H](C)[NH3+] 842003045 583120059 /nfs/dbraw/zinc/12/00/59/583120059.db2.gz HTWAKSXOZDNCQG-FXQIFTODSA-N 1 0 183.255 0.043 10 30 ACEERO C#C[C@H](C)NC(=O)N[C@@H](C)[C@@H](C)[NH3+] 842003046 583120062 /nfs/dbraw/zinc/12/00/62/583120062.db2.gz HTWAKSXOZDNCQG-RNJXMRFFSA-N 1 0 183.255 0.043 10 30 ACEERO C#CCN(CC)C(=O)N[C@@H](C)[C@@H](C)[NH3+] 842001756 583120123 /nfs/dbraw/zinc/12/01/23/583120123.db2.gz BRQWPJABMCRGKB-BDAKNGLRSA-N 1 0 197.282 0.387 10 30 ACEERO C#C[C@H](C)NC(=O)N[C@H](C)[C@@H](C)[NH3+] 842003049 583120218 /nfs/dbraw/zinc/12/02/18/583120218.db2.gz HTWAKSXOZDNCQG-XLPZGREQSA-N 1 0 183.255 0.043 10 30 ACEERO C#C[C@H](C)NC(=O)N[C@H](C)[C@H](C)[NH3+] 842003042 583120321 /nfs/dbraw/zinc/12/03/21/583120321.db2.gz HTWAKSXOZDNCQG-BIIVOSGPSA-N 1 0 183.255 0.043 10 30 ACEERO C#CC[NH+](CC#C)C[C@H](CC)OC 842154072 583121627 /nfs/dbraw/zinc/12/16/27/583121627.db2.gz ZJZQLHBWVRKYRU-NSHDSACASA-N 1 0 179.263 0.980 10 30 ACEERO C#CC[NH+](CC#C)C[C@@H](CC)OC 842154071 583121717 /nfs/dbraw/zinc/12/17/17/583121717.db2.gz ZJZQLHBWVRKYRU-LLVKDONJSA-N 1 0 179.263 0.980 10 30 ACEERO C#CCNC(=O)NCCC1(C[NH3+])CC1 844271806 583139576 /nfs/dbraw/zinc/13/95/76/583139576.db2.gz KGJVXKCGSITMSL-UHFFFAOYSA-N 1 0 195.266 0.048 10 30 ACEERO C#CCCC[N@H+]1C[C@H](O)C[C@H]1COC 844394044 583140327 /nfs/dbraw/zinc/14/03/27/583140327.db2.gz ZOSZEVZWLKBRFI-WDEREUQCSA-N 1 0 197.278 0.481 10 30 ACEERO C#CCC[N@H+]1C[C@@H]2C[C@H]1C[S@@]2=O 844433156 583140503 /nfs/dbraw/zinc/14/05/03/583140503.db2.gz KPQTYPACLGGVSM-AUTRQRHGSA-N 1 0 183.276 0.215 10 30 ACEERO C#CCC[N@H+]1C[C@H](O)C[C@H]1COC 844391784 583140564 /nfs/dbraw/zinc/14/05/64/583140564.db2.gz BOSMSVCAYWZIDT-VHSXEESVSA-N 1 0 183.251 0.091 10 30 ACEERO C#CC[NH2+]C1(CC(=O)OC)CC1 844386532 583140599 /nfs/dbraw/zinc/14/05/99/583140599.db2.gz MCBMAFFCLBXPHK-UHFFFAOYSA-N 1 0 167.208 0.305 10 30 ACEERO C#CCC[NH2+]C1(CC(=O)OC)CC1 844384265 583140634 /nfs/dbraw/zinc/14/06/34/583140634.db2.gz AWQPAXSUZAMUDB-UHFFFAOYSA-N 1 0 181.235 0.695 10 30 ACEERO C#CCN(CC#C)C[C@H]1CCC[N@H+]1C 844299993 583140693 /nfs/dbraw/zinc/14/06/93/583140693.db2.gz HSPYHFQROBWUIM-GFCCVEGCSA-N 1 0 190.290 0.649 10 30 ACEERO C#CC[NH+]1CCC(C2(O)CC2)CC1 844363422 583140902 /nfs/dbraw/zinc/14/09/02/583140902.db2.gz LHUPYDJDCAYXBH-UHFFFAOYSA-N 1 0 179.263 0.857 10 30 ACEERO C#CCC[N@H+]1C[C@@H]2C[C@H]1C[S@]2=O 844433155 583141996 /nfs/dbraw/zinc/14/19/96/583141996.db2.gz KPQTYPACLGGVSM-HOTUBEGUSA-N 1 0 183.276 0.215 10 30 ACEERO C#CCCC[N@H+]1C[C@@H]2C[C@H]1C[S@@]2=O 844435087 583142022 /nfs/dbraw/zinc/14/20/22/583142022.db2.gz VHHCGYYXFMURIZ-KWBADKCTSA-N 1 0 197.303 0.605 10 30 ACEERO C#CCCC[N@H+]1C[C@@H]2C[C@H]1C[S@]2=O 844435085 583142054 /nfs/dbraw/zinc/14/20/54/583142054.db2.gz VHHCGYYXFMURIZ-OUJBWJOFSA-N 1 0 197.303 0.605 10 30 ACEERO C(=NNC1=[NH+]CCN1)c1ccns1 844602413 583144303 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1 0 170.256 0.629 10 30 ACEERO C=C(C)C[NH2+][C@@H](C)CN1CCOCC1 51753509 166123583 /nfs/dbraw/zinc/12/35/83/166123583.db2.gz DSUHVPIPEJVEQM-NSHDSACASA-N 1 0 198.310 0.873 10 30 ACEERO C=C(C)C[NH2+][C@@H](C)C(=O)N(C)C 51753465 166123593 /nfs/dbraw/zinc/12/35/93/166123593.db2.gz DUDIYKYXGMXBEP-QMMMGPOBSA-N 1 0 170.256 0.629 10 30 ACEERO C=C(C)C[NH2+][C@H]1CCCNC1=O 51753659 166123619 /nfs/dbraw/zinc/12/36/19/166123619.db2.gz FMJQTQPTHFFSJI-QMMMGPOBSA-N 1 0 168.240 0.431 10 30 ACEERO C=C(C)C[NH2+]CCC(=O)OC 49825420 166123702 /nfs/dbraw/zinc/12/37/02/166123702.db2.gz IKFIJXSKGDEEDF-UHFFFAOYSA-N 1 0 157.213 0.715 10 30 ACEERO C=C(C)C[NH2+][C@H](C)C(=O)NCC 49900075 166123737 /nfs/dbraw/zinc/12/37/37/166123737.db2.gz BCUDDLUDAWOQMG-MRVPVSSYSA-N 1 0 170.256 0.677 10 30 ACEERO C=C(C)C[NH2+][C@H](C)CN1CCOCC1 51753511 166123811 /nfs/dbraw/zinc/12/38/11/166123811.db2.gz DSUHVPIPEJVEQM-LLVKDONJSA-N 1 0 198.310 0.873 10 30 ACEERO C=C(C)C[NH2+]CCC(N)=O 51753297 166123831 /nfs/dbraw/zinc/12/38/31/166123831.db2.gz BHUQAQTULGRPPF-UHFFFAOYSA-N 1 0 142.202 0.028 10 30 ACEERO C=C(C)C[NH2+]CCCO 49750699 166123834 /nfs/dbraw/zinc/12/38/34/166123834.db2.gz WHBZSLWHTBMEHV-UHFFFAOYSA-N 1 0 129.203 0.535 10 30 ACEERO C=C(C)C[NH2+][C@@H](C)C(=O)NC 51753461 166123927 /nfs/dbraw/zinc/12/39/27/166123927.db2.gz BNTSEJRVKQNAHJ-ZETCQYMHSA-N 1 0 156.229 0.287 10 30 ACEERO C=C(C)C[NH2+]CC(=O)NC(C)C 49900810 166123972 /nfs/dbraw/zinc/12/39/72/166123972.db2.gz DVSCAEFRAOAAGP-UHFFFAOYSA-N 1 0 170.256 0.677 10 30 ACEERO C=C(C)COCC[NH2+]C 51841493 166124476 /nfs/dbraw/zinc/12/44/76/166124476.db2.gz HEOOOJVJADERIS-UHFFFAOYSA-N 1 0 129.203 0.799 10 30 ACEERO C=C(C)CO[C@@H](C)C[NH3+] 74495065 166124514 /nfs/dbraw/zinc/12/45/14/166124514.db2.gz NTQVWZKXEZHQKN-ZETCQYMHSA-N 1 0 129.203 0.926 10 30 ACEERO C=C(C)C[C@@H]([NH3+])CN 39147340 166124611 /nfs/dbraw/zinc/12/46/11/166124611.db2.gz GOOJBINFULKWQW-ZCFIWIBFSA-N 1 0 114.192 0.239 10 30 ACEERO C=C(C)CO[C@H](C)C[NH3+] 74495068 166124618 /nfs/dbraw/zinc/12/46/18/166124618.db2.gz NTQVWZKXEZHQKN-SSDOTTSWSA-N 1 0 129.203 0.926 10 30 ACEERO C=C(C)CS(=O)(=O)CCC[NH3+] 58250824 166125689 /nfs/dbraw/zinc/12/56/89/166125689.db2.gz BQEVHVUGEPNSJO-UHFFFAOYSA-N 1 0 177.269 0.326 10 30 ACEERO C=C(C)C[C@H]([NH3+])CN 39147339 166126323 /nfs/dbraw/zinc/12/63/23/166126323.db2.gz GOOJBINFULKWQW-LURJTMIESA-N 1 0 114.192 0.239 10 30 ACEERO C=C(C)Cn1nnc(C[NH3+])c1C 62315436 166126909 /nfs/dbraw/zinc/12/69/09/166126909.db2.gz WTKIBIHEBDEJDV-UHFFFAOYSA-N 1 0 166.228 0.621 10 30 ACEERO C=C(C)Cn1c(C[NH3+])cccc1=O 76733065 166127010 /nfs/dbraw/zinc/12/70/10/166127010.db2.gz VDYNXRIFQBEBGH-UHFFFAOYSA-N 1 0 178.235 0.883 10 30 ACEERO C=C(C)Cn1nncc1C[NH3+] 62315565 166127106 /nfs/dbraw/zinc/12/71/06/166127106.db2.gz CHDNSOHYFAXFAD-UHFFFAOYSA-N 1 0 152.201 0.313 10 30 ACEERO C=C(C)Cn1cc(C[NH3+])nn1 62315558 166127255 /nfs/dbraw/zinc/12/72/55/166127255.db2.gz JIZIQRQTFCRDGE-UHFFFAOYSA-N 1 0 152.201 0.313 10 30 ACEERO C=C(C)[C@H](O)[C@H](C)[NH3+] 34596152 166128093 /nfs/dbraw/zinc/12/80/93/166128093.db2.gz MBQMRUYRTASWMG-WDSKDSINSA-N 1 0 115.176 0.271 10 30 ACEERO C=C(C)[C@@H]1OCC[C@@H]1C[NH3+] 216656307 166128758 /nfs/dbraw/zinc/12/87/58/166128758.db2.gz VILFIVXMIVVQPI-SFYZADRCSA-N 1 0 141.214 0.926 10 30 in-vitro ACEERO C=C(C)[C@@](C)(O)CC[NH3+] 75523496 166128928 /nfs/dbraw/zinc/12/89/28/166128928.db2.gz XRAPUHTWDBVIIK-ZETCQYMHSA-N 1 0 129.203 0.662 10 30 ACEERO C=C(C)[C@H]([NH3+])CS 75519588 166129215 /nfs/dbraw/zinc/12/92/15/166129215.db2.gz QYXFMPGTYJNROI-RXMQYKEDSA-N 1 0 117.217 0.820 10 30 ACEERO C=C(C)[C@@H]1C[NH2+]CC[C@H]1O 21998535 166129621 /nfs/dbraw/zinc/12/96/21/166129621.db2.gz UNPANEGGKULUKV-JGVFFNPUSA-N 1 0 141.214 0.533 10 30 ACEERO C=C(C)[C@@H]1OCC[C@H]1C[NH3+] 216656382 166130098 /nfs/dbraw/zinc/13/00/98/166130098.db2.gz VILFIVXMIVVQPI-YUMQZZPRSA-N 1 0 141.214 0.926 10 30 in-vitro ACEERO C=C(C)[C@@H]1C[NH2+]CC[C@@H]1O 21998527 166130280 /nfs/dbraw/zinc/13/02/80/166130280.db2.gz UNPANEGGKULUKV-YUMQZZPRSA-N 1 0 141.214 0.533 10 30 ACEERO CC[C@H]1CN(C(N)=[NH+]N)CCS1 133047126 343911047 /nfs/dbraw/zinc/91/10/47/343911047.db2.gz KTXJUTJQGDTHJX-LURJTMIESA-N 1 0 188.300 0.002 10 30 ACEERO C=C(C)[C@](C)(O)CC[NH3+] 75523495 166131571 /nfs/dbraw/zinc/13/15/71/166131571.db2.gz XRAPUHTWDBVIIK-SSDOTTSWSA-N 1 0 129.203 0.662 10 30 ACEERO C=C(C)[C@H]1OCC[C@H]1C[NH3+] 216656421 166132160 /nfs/dbraw/zinc/13/21/60/166132160.db2.gz VILFIVXMIVVQPI-JGVFFNPUSA-N 1 0 141.214 0.926 10 30 in-vitro ACEERO C=C(C)[C@H]1C[NH2+]CC[C@H]1O 21998538 166132304 /nfs/dbraw/zinc/13/23/04/166132304.db2.gz UNPANEGGKULUKV-HTQZYQBOSA-N 1 0 141.214 0.533 10 30 ACEERO C=C(C)c1nnc([C@@H](O)C[NH3+])o1 83339947 166132351 /nfs/dbraw/zinc/13/23/51/166132351.db2.gz RBOCYSWOGQGOSU-YFKPBYRVSA-N 1 0 169.184 0.095 10 30 ACEERO C=C(C)c1nnc(CC[NH3+])o1 83339577 166132589 /nfs/dbraw/zinc/13/25/89/166132589.db2.gz YDRCUDCTKSGFHC-UHFFFAOYSA-N 1 0 153.185 0.604 10 30 ACEERO C=C(C)[C@H]1C[NH2+]CC[C@@H]1O 21998531 166132779 /nfs/dbraw/zinc/13/27/79/166132779.db2.gz UNPANEGGKULUKV-SFYZADRCSA-N 1 0 141.214 0.533 10 30 ACEERO C=C(C)[C@H]1OCC[C@@H]1C[NH3+] 216656330 166133214 /nfs/dbraw/zinc/13/32/14/166133214.db2.gz VILFIVXMIVVQPI-HTQZYQBOSA-N 1 0 141.214 0.926 10 30 in-vitro ACEERO C=C(CC)C[C@@H]([NH3+])CO 44463903 166133779 /nfs/dbraw/zinc/13/37/79/166133779.db2.gz ZRYKJRMCWAARBJ-SSDOTTSWSA-N 1 0 129.203 0.662 10 30 ACEERO C=C(CC)[C@@H]([NH3+])CC(N)=O 44250888 166133859 /nfs/dbraw/zinc/13/38/59/166133859.db2.gz CGJJLBRLNKIIMC-LURJTMIESA-N 1 0 142.202 0.155 10 30 ACEERO C=C(CC)C[C@H]([NH3+])CO 44463902 166134288 /nfs/dbraw/zinc/13/42/88/166134288.db2.gz ZRYKJRMCWAARBJ-ZETCQYMHSA-N 1 0 129.203 0.662 10 30 ACEERO C=C(CC)[C@H]([NH3+])CC(N)=O 44250886 166134387 /nfs/dbraw/zinc/13/43/87/166134387.db2.gz CGJJLBRLNKIIMC-ZCFIWIBFSA-N 1 0 142.202 0.155 10 30 ACEERO C=C(Cl)C[NH2+]CCC(=O)OC 37488918 166135255 /nfs/dbraw/zinc/13/52/55/166135255.db2.gz QURAXUSNUPSNRR-UHFFFAOYSA-N 1 0 177.631 0.892 10 30 ACEERO C=C(Cl)C[NH2+]CCCO 37488702 166135558 /nfs/dbraw/zinc/13/55/58/166135558.db2.gz ZVJDHIRHGWEWNS-UHFFFAOYSA-N 1 0 149.621 0.711 10 30 ACEERO C=C(Cl)C[NH2+]CCOCCOC 44725199 166135562 /nfs/dbraw/zinc/13/55/62/166135562.db2.gz CZMQBXVKWMANMS-UHFFFAOYSA-N 1 0 193.674 0.992 10 30 ACEERO C=C(Cl)C[NH2+]C[C@H]1COCCO1 38061661 166135723 /nfs/dbraw/zinc/13/57/23/166135723.db2.gz AMUATVDALNETGZ-QMMMGPOBSA-N 1 0 191.658 0.744 10 30 ACEERO C=C(Cl)C[NH2+]C[C@@H](C)O 37488804 166136019 /nfs/dbraw/zinc/13/60/19/166136019.db2.gz FYPOXUBFNQBGBM-ZCFIWIBFSA-N 1 0 149.621 0.709 10 30 ACEERO C=C(Cl)COCC[NH3+] 51864317 166136101 /nfs/dbraw/zinc/13/61/01/166136101.db2.gz SSSSGIJIJJBAHW-UHFFFAOYSA-N 1 0 135.594 0.714 10 30 ACEERO C=C(Cl)C[NH2+]C[C@@H]1COCCO1 38061660 166136138 /nfs/dbraw/zinc/13/61/38/166136138.db2.gz AMUATVDALNETGZ-MRVPVSSYSA-N 1 0 191.658 0.744 10 30 ACEERO C=C(Cl)CNCC[NH+](C)C 37488722 166136253 /nfs/dbraw/zinc/13/62/53/166136253.db2.gz ULCUIQUPVAMMAA-UHFFFAOYSA-N 1 0 162.664 0.890 10 30 ACEERO C=C(Cl)CNCCC[NH3+] 51355898 166136292 /nfs/dbraw/zinc/13/62/92/166136292.db2.gz QYHOCBDJQXEYGR-UHFFFAOYSA-N 1 0 148.637 0.677 10 30 ACEERO C=C(Cl)COCC[NH2+]C 51841496 166136442 /nfs/dbraw/zinc/13/64/42/166136442.db2.gz SYNJHJSENQWRSJ-UHFFFAOYSA-N 1 0 149.621 0.975 10 30 ACEERO C=C(Cl)C[NH2+][C@@H](C)CO 37681313 166136507 /nfs/dbraw/zinc/13/65/07/166136507.db2.gz SMIJLJAOIAVCHZ-LURJTMIESA-N 1 0 149.621 0.709 10 30 ACEERO C=C(Cl)C[NH2+]CCOCCO 49800705 166136545 /nfs/dbraw/zinc/13/65/45/166136545.db2.gz OADBGQOTBVSOOB-UHFFFAOYSA-N 1 0 179.647 0.337 10 30 ACEERO C=C(Cl)C[NH2+][C@H](C)CO 37681315 166136677 /nfs/dbraw/zinc/13/66/77/166136677.db2.gz SMIJLJAOIAVCHZ-ZCFIWIBFSA-N 1 0 149.621 0.709 10 30 ACEERO C=C(Cl)C[NH2+]CCC(N)=O 37681377 166137711 /nfs/dbraw/zinc/13/77/11/166137711.db2.gz PKUUTSVOHIQQTE-UHFFFAOYSA-N 1 0 162.620 0.204 10 30 ACEERO C=C(Cl)C[NH2+]CCO 37488696 166137755 /nfs/dbraw/zinc/13/77/55/166137755.db2.gz JZKBBTITEYPSIA-UHFFFAOYSA-N 1 0 135.594 0.321 10 30 ACEERO C=C(Cl)C[NH2+]C[C@H](C)O 37488803 166137863 /nfs/dbraw/zinc/13/78/63/166137863.db2.gz FYPOXUBFNQBGBM-LURJTMIESA-N 1 0 149.621 0.709 10 30 ACEERO C=C(Cl)C[NH2+]CCOC 37488675 166137981 /nfs/dbraw/zinc/13/79/81/166137981.db2.gz MINBSYBYOSINLL-UHFFFAOYSA-N 1 0 149.621 0.975 10 30 ACEERO C=C(OCC[NH3+])C(C)=O 85346337 166138780 /nfs/dbraw/zinc/13/87/80/166138780.db2.gz OLSQCCLZPAAZFT-UHFFFAOYSA-N 1 0 129.159 0.064 10 30 ACEERO C=C1CC([NH3+])(C(=O)OC)CC1=C 34547458 166143574 /nfs/dbraw/zinc/14/35/74/166143574.db2.gz QLHKBGOTIOPTMA-UHFFFAOYSA-N 1 0 167.208 0.763 10 30 ACEERO C=C1C=CC[C@]([NH3+])(C(=O)OC)C1 39058616 166143997 /nfs/dbraw/zinc/14/39/97/166143997.db2.gz RNUMMIINHWRYES-SECBINFHSA-N 1 0 167.208 0.763 10 30 ACEERO C=C1CC[C@@H](C(=O)OC)[C@H]1[NH3+] 39087898 166147046 /nfs/dbraw/zinc/14/70/46/166147046.db2.gz NIWGFPGYEIFXNT-RQJHMYQMSA-N 1 0 155.197 0.453 10 30 ACEERO C=C1CC[C@@H](C(=O)OC)[C@@H]1[NH3+] 39087891 166147543 /nfs/dbraw/zinc/14/75/43/166147543.db2.gz NIWGFPGYEIFXNT-RNFRBKRXSA-N 1 0 155.197 0.453 10 30 ACEERO C=C1CC[N@H+]2CC[C@@H](O)[C@@H]12 1575706 166147710 /nfs/dbraw/zinc/14/77/10/166147710.db2.gz OVTJHGIWYOOHFS-HTQZYQBOSA-N 1 0 139.198 0.382 10 30 ACEERO C=C1C[C@@H]1CC[NH3+] 40460438 166148860 /nfs/dbraw/zinc/14/88/60/166148860.db2.gz FYCCIAQXJXZKQW-LURJTMIESA-N 1 0 97.161 0.911 10 30 ACEERO C=C1C[C@H]([NH3+])[C@H](C(=O)NC)C1 27439372 166148896 /nfs/dbraw/zinc/14/88/96/166148896.db2.gz RTHBJIGMFUSPFS-RQJHMYQMSA-N 1 0 154.213 0.026 10 30 ACEERO C=C1C[NH2+]CC12CC2 104690528 166149230 /nfs/dbraw/zinc/14/92/30/166149230.db2.gz QQRYOBZMVPCAAL-UHFFFAOYSA-N 1 0 109.172 0.926 10 30 ACEERO C=C1C[C@H]([NH3+])[C@H](CO)C1 27436289 166149390 /nfs/dbraw/zinc/14/93/90/166149390.db2.gz LONGNMALASGXKR-BQBZGAKWSA-N 1 0 127.187 0.272 10 30 ACEERO C=C1C[C@H]1CC[NH3+] 40460439 166149505 /nfs/dbraw/zinc/14/95/05/166149505.db2.gz FYCCIAQXJXZKQW-ZCFIWIBFSA-N 1 0 97.161 0.911 10 30 ACEERO C=C1[C@H](C)C[NH2+][C@H]1CCO 61943350 166150327 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/nfs/dbraw/zinc/97/99/54/167979954.db2.gz RFWMZXNGVRRCAM-ZETCQYMHSA-N 1 0 183.255 0.403 10 30 ACEERO CNC1=CC(=[NH2+])c2ccncc2C1=O 14419855 167983255 /nfs/dbraw/zinc/98/32/55/167983255.db2.gz STQJYENAEKLYFG-UHFFFAOYSA-N 1 0 187.202 0.749 10 30 ACEERO C[NH2+]CC#Cc1cncnc1 39049644 167983583 /nfs/dbraw/zinc/98/35/83/167983583.db2.gz DQPYQMMOVAIKDI-UHFFFAOYSA-N 1 0 147.181 0.048 10 30 ACEERO C[NH2+]CC(=O)N[C@H]1CCC[C@@H]1C#N 61890655 167987389 /nfs/dbraw/zinc/98/73/89/167987389.db2.gz DSIUYPYCFKGUNE-SFYZADRCSA-N 1 0 181.239 0.014 10 30 ACEERO C[NH2+]CCC(=O)N(C)C[C@@H](C)C#N 43605350 167990853 /nfs/dbraw/zinc/99/08/53/167990853.db2.gz AAQMUGCOIQQZGS-QMMMGPOBSA-N 1 0 183.255 0.214 10 30 ACEERO C[NH2+]CCCN(C)C[C@@H](C)C#N 42457063 167991812 /nfs/dbraw/zinc/99/18/12/167991812.db2.gz YXJGNHXZBTZRPE-VIFPVBQESA-N 1 0 169.272 0.687 10 30 ACEERO C[NH2+]CCOCCCCC#N 51841789 167997989 /nfs/dbraw/zinc/99/79/89/167997989.db2.gz VVTQYVJFAHWSLK-UHFFFAOYSA-N 1 0 156.229 0.916 10 30 ACEERO C[NH2+]CCO[C@@H](C)C#N 51841751 167998220 /nfs/dbraw/zinc/99/82/20/167998220.db2.gz OFHWPJVSIJXGQT-LURJTMIESA-N 1 0 128.175 0.134 10 30 ACEERO C[NH2+]CCO[C@H](C)C#N 51841752 167998556 /nfs/dbraw/zinc/99/85/56/167998556.db2.gz OFHWPJVSIJXGQT-ZCFIWIBFSA-N 1 0 128.175 0.134 10 30 ACEERO C[NH2+]C[C@@H](C)OCCCC#N 51842570 168002856 /nfs/dbraw/zinc/00/28/56/168002856.db2.gz LQFAVENLNACWIB-MRVPVSSYSA-N 1 0 156.229 0.915 10 30 ACEERO C[NH2+]C[C@@H](C)NN=C(C)C 75529283 168003217 /nfs/dbraw/zinc/00/32/17/168003217.db2.gz UPBUQTURIMQWJO-SSDOTTSWSA-N 1 0 143.234 0.580 10 30 ACEERO C[NH2+]C[C@@H](C)O[C@@H](C)C#N 51842829 168004462 /nfs/dbraw/zinc/00/44/62/168004462.db2.gz FYVPAUVNMQNUSU-NKWVEPMBSA-N 1 0 142.202 0.523 10 30 ACEERO C[NH2+]C[C@@H](C)O[C@H](C)C#N 51842832 168004577 /nfs/dbraw/zinc/00/45/77/168004577.db2.gz FYVPAUVNMQNUSU-RNFRBKRXSA-N 1 0 142.202 0.523 10 30 ACEERO C[NH2+]C[C@@H](C)Oc1cc(C#N)ccn1 51867213 168005195 /nfs/dbraw/zinc/00/51/95/168005195.db2.gz IXUVQDRGBVEPOU-MRVPVSSYSA-N 1 0 191.234 0.940 10 30 ACEERO C[NH2+]C[C@@H](C)S 75517546 168005258 /nfs/dbraw/zinc/00/52/58/168005258.db2.gz DRTIQABOROHXTM-SCSAIBSYSA-N 1 0 105.206 0.524 10 30 ACEERO C[NH2+]C[C@@H](C)Oc1ccnc(C#N)c1 61813075 168005356 /nfs/dbraw/zinc/00/53/56/168005356.db2.gz RAXSMVPMXIMXJD-MRVPVSSYSA-N 1 0 191.234 0.940 10 30 ACEERO C[NH2+]C[C@@H](O)CN(CCC#N)C(C)C 42528607 168005518 /nfs/dbraw/zinc/00/55/18/168005518.db2.gz QUECCPBJGGTWRJ-SNVBAGLBSA-N 1 0 199.298 0.191 10 30 ACEERO C[NH2+]C[C@@H](C)Oc1nccnc1C#N 54378952 168005630 /nfs/dbraw/zinc/00/56/30/168005630.db2.gz SJNRIJJXWPJXCW-SSDOTTSWSA-N 1 0 192.222 0.335 10 30 ACEERO C[NH2+]C[C@@H](C)Oc1ccc(C#N)cn1 51867577 168006031 /nfs/dbraw/zinc/00/60/31/168006031.db2.gz LCSUOYJVBZPLPQ-MRVPVSSYSA-N 1 0 191.234 0.940 10 30 ACEERO C[NH2+]C[C@@H](C)Oc1ncccc1C#N 51867648 168006147 /nfs/dbraw/zinc/00/61/47/168006147.db2.gz GMFBFAJACZIDIC-MRVPVSSYSA-N 1 0 191.234 0.940 10 30 ACEERO C[NH2+]C[C@@H]1CCCN(CC#N)C1 40601105 168007668 /nfs/dbraw/zinc/00/76/68/168007668.db2.gz GHYXBKCWTSAUBB-VIFPVBQESA-N 1 0 167.256 0.441 10 30 ACEERO C[NH2+]CC1CC(=O)CC(=O)C1 100207056 168007875 /nfs/dbraw/zinc/00/78/75/168007875.db2.gz QXCOGITWXWQYDH-LURJTMIESA-N 1 0 155.197 0.627 10 30 ACEERO C[NH2+]C[C@@H]1CCCN(CC=O)C1 50159020 168007918 /nfs/dbraw/zinc/00/79/18/168007918.db2.gz PPTYBKVYJQQDRL-VIFPVBQESA-N 1 0 170.256 0.117 10 30 ACEERO C[NH2+]C[C@@H]1CCCN(CCC#N)C1 40601538 168008367 /nfs/dbraw/zinc/00/83/67/168008367.db2.gz PRENNKAWCATEMH-JTQLQIEISA-N 1 0 181.283 0.831 10 30 ACEERO C[NH2+]C[C@H](C)Oc1cc(C#N)ccn1 51867210 168010402 /nfs/dbraw/zinc/01/04/02/168010402.db2.gz IXUVQDRGBVEPOU-QMMMGPOBSA-N 1 0 191.234 0.940 10 30 ACEERO C[NH2+]C[C@H](C)Oc1nccnc1C#N 54378951 168010602 /nfs/dbraw/zinc/01/06/02/168010602.db2.gz SJNRIJJXWPJXCW-ZETCQYMHSA-N 1 0 192.222 0.335 10 30 ACEERO C[NH2+]C[C@H](C)Oc1ccnc(C#N)c1 61813074 168010806 /nfs/dbraw/zinc/01/08/06/168010806.db2.gz RAXSMVPMXIMXJD-QMMMGPOBSA-N 1 0 191.234 0.940 10 30 ACEERO C[NH2+]C[C@H](C)S 75517541 168010827 /nfs/dbraw/zinc/01/08/27/168010827.db2.gz DRTIQABOROHXTM-BYPYZUCNSA-N 1 0 105.206 0.524 10 30 ACEERO C[NH2+]C[C@H](C)Oc1ccc(C#N)cn1 51867576 168010858 /nfs/dbraw/zinc/01/08/58/168010858.db2.gz LCSUOYJVBZPLPQ-QMMMGPOBSA-N 1 0 191.234 0.940 10 30 ACEERO C[NH2+]C[C@H](C)O[C@@H](C)C#N 51842827 168011097 /nfs/dbraw/zinc/01/10/97/168011097.db2.gz FYVPAUVNMQNUSU-BQBZGAKWSA-N 1 0 142.202 0.523 10 30 ACEERO C[NH2+]C[C@H](C)OCC#N 51842599 168011132 /nfs/dbraw/zinc/01/11/32/168011132.db2.gz PTEOJXKBQGOPKS-LURJTMIESA-N 1 0 128.175 0.134 10 30 ACEERO C[NH2+]C[C@H](C)NN=C(C)C 75529280 168011165 /nfs/dbraw/zinc/01/11/65/168011165.db2.gz UPBUQTURIMQWJO-ZETCQYMHSA-N 1 0 143.234 0.580 10 30 ACEERO C[NH2+]C[C@H](O)CN(CCC#N)C(C)C 42528608 168011257 /nfs/dbraw/zinc/01/12/57/168011257.db2.gz QUECCPBJGGTWRJ-JTQLQIEISA-N 1 0 199.298 0.191 10 30 ACEERO C[NH2+]C[C@H](C)Oc1ncccc1C#N 51867645 168011369 /nfs/dbraw/zinc/01/13/69/168011369.db2.gz GMFBFAJACZIDIC-QMMMGPOBSA-N 1 0 191.234 0.940 10 30 ACEERO C[NH2+]C[C@H](C)O[C@H](C)C#N 51842830 168011415 /nfs/dbraw/zinc/01/14/15/168011415.db2.gz FYVPAUVNMQNUSU-RQJHMYQMSA-N 1 0 142.202 0.523 10 30 ACEERO C[NH2+]C[C@H](C)OCCCC#N 51842569 168011452 /nfs/dbraw/zinc/01/14/52/168011452.db2.gz LQFAVENLNACWIB-QMMMGPOBSA-N 1 0 156.229 0.915 10 30 ACEERO C[NH2+]C[C@H]1CCCN(CCC#N)C1 40601539 168011948 /nfs/dbraw/zinc/01/19/48/168011948.db2.gz PRENNKAWCATEMH-SNVBAGLBSA-N 1 0 181.283 0.831 10 30 ACEERO C[NH2+]C[C@H]1CCCN(CC=O)C1 50159021 168011998 /nfs/dbraw/zinc/01/19/98/168011998.db2.gz PPTYBKVYJQQDRL-SECBINFHSA-N 1 0 170.256 0.117 10 30 ACEERO C[NH2+]C[C@H]1CCCN([C@H](C)C#N)C1 43518359 168012041 /nfs/dbraw/zinc/01/20/41/168012041.db2.gz NIHXJGCHYDNGNL-NXEZZACHSA-N 1 0 181.283 0.830 10 30 ACEERO C[NH2+]C[C@H]1CCCN(CC#N)C1 40601107 168012122 /nfs/dbraw/zinc/01/21/22/168012122.db2.gz GHYXBKCWTSAUBB-SECBINFHSA-N 1 0 167.256 0.441 10 30 ACEERO C[NH2+]CC1CC(=O)CC(=O)C1 39059601 168013056 /nfs/dbraw/zinc/01/30/56/168013056.db2.gz QXCOGITWXWQYDH-ZCFIWIBFSA-N 1 0 155.197 0.627 10 30 ACEERO C[NH2+]C[C@H]1CCCN([C@@H](C)C#N)C1 43518357 168013072 /nfs/dbraw/zinc/01/30/72/168013072.db2.gz NIHXJGCHYDNGNL-VHSXEESVSA-N 1 0 181.283 0.830 10 30 ACEERO C[NH2+]Cc1c(C)nn(CC#N)c1C 36868427 168015786 /nfs/dbraw/zinc/01/57/86/168015786.db2.gz BLESUFIVUZWMQW-UHFFFAOYSA-N 1 0 178.239 0.743 10 30 ACEERO C[NH2+]Cc1c(CC#N)cnn1C 44370457 168016070 /nfs/dbraw/zinc/01/60/70/168016070.db2.gz CKWAWBWPLYCZRV-UHFFFAOYSA-N 1 0 164.212 0.206 10 30 ACEERO C[NH2+]Cc1ccc(C#N)cn1 95761313 168017837 /nfs/dbraw/zinc/01/78/37/168017837.db2.gz LCHXYMGAVMKCLZ-UHFFFAOYSA-N 1 0 147.181 0.673 10 30 ACEERO C[NH2+]Cc1cncc(C#N)c1 95642386 168019980 /nfs/dbraw/zinc/01/99/80/168019980.db2.gz GYLRHSGNRNRGJK-UHFFFAOYSA-N 1 0 147.181 0.673 10 30 ACEERO C[NH2+]Cc1cnc(CC#N)s1 40996568 168020472 /nfs/dbraw/zinc/02/04/72/168020472.db2.gz AKOLJTWWQNVQHQ-UHFFFAOYSA-N 1 0 167.237 0.929 10 30 ACEERO C[NH2+]Cc1cccnc1C#N 61656745 168021227 /nfs/dbraw/zinc/02/12/27/168021227.db2.gz IBMVRAPIQWOJNM-UHFFFAOYSA-N 1 0 147.181 0.673 10 30 ACEERO C[NH2+]Cc1cnn(CCC#N)c1C 42355731 168022340 /nfs/dbraw/zinc/02/23/40/168022340.db2.gz YEDVBTISWCHWSF-UHFFFAOYSA-N 1 0 178.239 0.825 10 30 ACEERO C[NH2+]Cc1csc(CC#N)n1 40999587 168022408 /nfs/dbraw/zinc/02/24/08/168022408.db2.gz RUWHWVZCMCQFOP-UHFFFAOYSA-N 1 0 167.237 0.929 10 30 ACEERO C[NH2+]Cc1nccn1CC#N 51004562 168023971 /nfs/dbraw/zinc/02/39/71/168023971.db2.gz XUKQEAUCQFXJSX-UHFFFAOYSA-N 1 0 150.185 0.126 10 30 ACEERO CN[C@@H](C#N)CC[NH+]1CCCC1 62368638 168027827 /nfs/dbraw/zinc/02/78/27/168027827.db2.gz WKDKVZMXCZZJPX-SECBINFHSA-N 1 0 167.256 0.584 10 30 ACEERO CN[C@@H](C#N)CC[N@@H+]1CCCOCC1 62439328 168027852 /nfs/dbraw/zinc/02/78/52/168027852.db2.gz FSEIPYQSXKLXIU-SNVBAGLBSA-N 1 0 197.282 0.210 10 30 ACEERO CN[C@@H](C#N)CC[NH+]1CCCCC1 62369105 168028166 /nfs/dbraw/zinc/02/81/66/168028166.db2.gz HMCHYVZCVFOGFL-SNVBAGLBSA-N 1 0 181.283 0.974 10 30 ACEERO CN[C@@H](C#N)CC[NH+](C)C 62369414 168028184 /nfs/dbraw/zinc/02/81/84/168028184.db2.gz QWLUWZBKGRXTSC-SSDOTTSWSA-N 1 0 141.218 0.050 10 30 ACEERO C[NH2+][C@@H](C)C(=O)N[C@@H](C)CC#N 54076897 168030303 /nfs/dbraw/zinc/03/03/03/168030303.db2.gz GVWRQIMOLWQJMR-BQBZGAKWSA-N 1 0 169.228 0.013 10 30 ACEERO C[NH2+][C@@H](C(N)=O)c1cccc(C#N)c1 37945862 168030371 /nfs/dbraw/zinc/03/03/71/168030371.db2.gz IODYMXOBCUFSFX-SECBINFHSA-N 1 0 189.218 0.304 10 30 ACEERO C[NH2+][C@@H](C)C(=O)N(C)C[C@@H](C)C#N 54075482 168030804 /nfs/dbraw/zinc/03/08/04/168030804.db2.gz CQZCONSBRCGZMC-YUMQZZPRSA-N 1 0 183.255 0.212 10 30 ACEERO C[NH2+][C@@H](C)C(=O)N[C@H](C)CC#N 54076898 168031270 /nfs/dbraw/zinc/03/12/70/168031270.db2.gz GVWRQIMOLWQJMR-RQJHMYQMSA-N 1 0 169.228 0.013 10 30 ACEERO C[NH2+][C@@H](C)/C(C)=N/O 43465279 168031291 /nfs/dbraw/zinc/03/12/91/168031291.db2.gz SDVCOLXICIATPN-LXZBKHJPSA-N 1 0 116.164 0.444 10 30 ACEERO C[NH2+][C@@H](C)C(=O)N(C)C[C@H](C)C#N 54075481 168031421 /nfs/dbraw/zinc/03/14/21/168031421.db2.gz CQZCONSBRCGZMC-SFYZADRCSA-N 1 0 183.255 0.212 10 30 ACEERO C[NH2+][C@@H](C)[C@@H](C)S 75519841 168032083 /nfs/dbraw/zinc/03/20/83/168032083.db2.gz ZSABWMVUQKUXDY-CRCLSJGQSA-N 1 0 119.233 0.913 10 30 ACEERO C[NH2+][C@@H](C)CCS 34604149 168032807 /nfs/dbraw/zinc/03/28/07/168032807.db2.gz AKZCYIYONPQTLJ-YFKPBYRVSA-N 1 0 119.233 0.914 10 30 ACEERO C[NH2+][C@@H](C)CNN=C(C)C 75529274 168033028 /nfs/dbraw/zinc/03/30/28/168033028.db2.gz NBWSWJDCEVZLDK-ZETCQYMHSA-N 1 0 143.234 0.580 10 30 ACEERO C[NH2+][C@@H](C)CS 35939974 168033301 /nfs/dbraw/zinc/03/33/01/168033301.db2.gz RKQNVYALSSUOPJ-BYPYZUCNSA-N 1 0 105.206 0.524 10 30 ACEERO C[NH2+][C@@H](C)[C@H](C)S 75519859 168034525 /nfs/dbraw/zinc/03/45/25/168034525.db2.gz ZSABWMVUQKUXDY-WHFBIAKZSA-N 1 0 119.233 0.913 10 30 ACEERO C[NH2+][C@@H](C=O)C(C)C 39239076 168036298 /nfs/dbraw/zinc/03/62/98/168036298.db2.gz BWMRKZGGMCOFCY-LURJTMIESA-N 1 0 115.176 0.429 10 30 ACEERO C[NH2+][C@@H]1C=CC(=O)CCC1 38864452 168039101 /nfs/dbraw/zinc/03/91/01/168039101.db2.gz AKJGYIGJTRBEJZ-ZETCQYMHSA-N 1 0 139.198 0.884 10 30 ACEERO C[NH2+][C@@H]1CCCN(CCC#N)C1 53204512 168041121 /nfs/dbraw/zinc/04/11/21/168041121.db2.gz YRQLLHQLNVLPFH-SECBINFHSA-N 1 0 167.256 0.584 10 30 ACEERO CC[C@@H](CC#N)NC(=O)[C@@H]1CCC[NH2+]1 54179753 167503780 /nfs/dbraw/zinc/50/37/80/167503780.db2.gz ZKXQWODEKBJAII-IUCAKERBSA-N 1 0 195.266 0.547 10 30 ACEERO CC[C@@H](CC#N)NC(=O)[C@H]1CCC[NH2+]1 54179911 167504512 /nfs/dbraw/zinc/50/45/12/167504512.db2.gz ZKXQWODEKBJAII-DTWKUNHWSA-N 1 0 195.266 0.547 10 30 ACEERO C[NH2+][C@@H]1CCCN(CC#N)C1 53203832 168042018 /nfs/dbraw/zinc/04/20/18/168042018.db2.gz YXJKJLHWVMOZGR-MRVPVSSYSA-N 1 0 153.229 0.194 10 30 ACEERO C[NH2+][C@@H]1CCCN(CCCC#N)C1 53203820 168042130 /nfs/dbraw/zinc/04/21/30/168042130.db2.gz OXAACCKWSHUWJF-SNVBAGLBSA-N 1 0 181.283 0.974 10 30 ACEERO CN[C@@]1(C#N)CC[N@H+](C)[C@H](C)C1 57354445 168044491 /nfs/dbraw/zinc/04/44/91/168044491.db2.gz WOEWGKKNAPWEOH-BDAKNGLRSA-N 1 0 167.256 0.582 10 30 ACEERO CN[C@@]1(C#N)C[C@H](C)[N@H+](C)[C@H](C)C1 253476015 168045212 /nfs/dbraw/zinc/04/52/12/168045212.db2.gz JQPVJEYOBOECIS-ILWJIGKKSA-N 1 0 181.283 0.971 10 30 ACEERO CN[C@@](C)(C#N)CCC[NH+](C)C 45308253 168045368 /nfs/dbraw/zinc/04/53/68/168045368.db2.gz OWTTWMGMKYBOFG-SECBINFHSA-N 1 0 169.272 0.830 10 30 ACEERO CN[C@@](C)(C#N)CC[NH+](C)C 45179703 168046066 /nfs/dbraw/zinc/04/60/66/168046066.db2.gz OSSBAZVRXZGNIX-MRVPVSSYSA-N 1 0 155.245 0.440 10 30 ACEERO CN[C@@](C)(C#N)CC[NH+]1CCCC1 45178873 168046146 /nfs/dbraw/zinc/04/61/46/168046146.db2.gz PNDULHXHNLMQEZ-SNVBAGLBSA-N 1 0 181.283 0.974 10 30 ACEERO CN[C@@]1(C#N)CC[N@H+](C)[C@@H](C)C1 57354446 168046289 /nfs/dbraw/zinc/04/62/89/168046289.db2.gz WOEWGKKNAPWEOH-IUCAKERBSA-N 1 0 167.256 0.582 10 30 ACEERO CN[C@H](C#N)CCN1CCO[C@H](C)C1 62369034 168046478 /nfs/dbraw/zinc/04/64/78/168046478.db2.gz KPEXZPIEUHHJCY-ZJUUUORDSA-N 1 0 197.282 0.209 10 30 ACEERO CN[C@H](C#N)CN1CCCC[C@H]1C 45306830 168046502 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168322351 /nfs/dbraw/zinc/32/23/51/168322351.db2.gz DFRZZILNBNPPKE-DTWKUNHWSA-N 1 0 168.240 0.915 10 30 ACEERO C[C@@H](C#N)NC(=O)[C@@H]([NH3+])C(C)(C)C 14948850 168322395 /nfs/dbraw/zinc/32/23/95/168322395.db2.gz YHUWLCRDWQAQJY-NKWVEPMBSA-N 1 0 183.255 0.388 10 30 ACEERO C[C@@H](C#N)C[NH2+]C[C@H]1CCCO1 36984823 168322495 /nfs/dbraw/zinc/32/24/95/168322495.db2.gz CDCVSKLUJOSCEM-DTWKUNHWSA-N 1 0 168.240 0.915 10 30 ACEERO C[C@@H](C#N)N1CCC[NH2+]CC1 37940544 168322510 /nfs/dbraw/zinc/32/25/10/168322510.db2.gz KIMGUMFGFIYETE-QMMMGPOBSA-N 1 0 153.229 0.194 10 30 ACEERO C[C@@H](C#N)C[NH2+]CCn1ccnc1 42237689 168322592 /nfs/dbraw/zinc/32/25/92/168322592.db2.gz XUYMJXGTVRUDMC-VIFPVBQESA-N 1 0 178.239 0.632 10 30 ACEERO C[C@@H](C#N)CN[C@H]1CCC[NH2+]C1 54181834 168322639 /nfs/dbraw/zinc/32/26/39/168322639.db2.gz XXNVCTXHMLTAKW-IUCAKERBSA-N 1 0 167.256 0.488 10 30 ACEERO C[C@@H](C#N)N1CCCC[C@@H]1C[NH3+] 44559306 168322684 /nfs/dbraw/zinc/32/26/84/168322684.db2.gz QXYDXEVKLLLRBP-DTWKUNHWSA-N 1 0 167.256 0.712 10 30 ACEERO C[C@@H](C#N)CNC[C@@H]1CC[N@H+](C)C1 37484965 168322746 /nfs/dbraw/zinc/32/27/46/168322746.db2.gz ICPJNTASBOTGLY-UWVGGRQHSA-N 1 0 181.283 0.687 10 30 ACEERO C[C@@H](C#N)N1CC[NH2+]C[C@@H]1C 54374615 168322805 /nfs/dbraw/zinc/32/28/05/168322805.db2.gz LIPWFVCYSQSEFK-YUMQZZPRSA-N 1 0 153.229 0.192 10 30 ACEERO C[C@@H](C#N)C[NH2+]C[C@@H]1COCCO1 38061599 168322845 /nfs/dbraw/zinc/32/28/45/168322845.db2.gz BKOHUCATKGKPFZ-DTWKUNHWSA-N 1 0 184.239 0.151 10 30 ACEERO C[C@@H](C#N)N1CCC[C@H](C[NH3+])C1 44531545 168322885 /nfs/dbraw/zinc/32/28/85/168322885.db2.gz MNZAPBGNBWKVAV-DTWKUNHWSA-N 1 0 167.256 0.569 10 30 ACEERO C[C@@H](C#N)C[NH2+][C@@H]1CN2CCC1CC2 36985015 168322913 /nfs/dbraw/zinc/32/29/13/168322913.db2.gz DZTJFTJPIICTHF-GXSJLCMTSA-N 1 0 193.294 0.830 10 30 ACEERO C[C@@H](C#N)N(C)C1CC[NH2+]CC1 43518323 168322977 /nfs/dbraw/zinc/32/29/77/168322977.db2.gz FCLVWSGGPFMGST-QMMMGPOBSA-N 1 0 167.256 0.582 10 30 ACEERO C[C@@H](C#N)N1[C@H]2CC[C@@H]1CC([NH3+])C2 43518366 168323011 /nfs/dbraw/zinc/32/30/11/168323011.db2.gz OOJZAOJRRVJCPC-BFARCFIYSA-N 1 0 179.267 0.853 10 30 ACEERO C[C@@H](C#N)O[C@@H]1CC[NH2+]C1 51782720 168323124 /nfs/dbraw/zinc/32/31/24/168323124.db2.gz YKOYVGAGCMLZJT-NKWVEPMBSA-N 1 0 140.186 0.277 10 30 ACEERO C[C@@H](C#N)NC[C@@H]1CC[N@H+](C)C1 43514981 168323147 /nfs/dbraw/zinc/32/31/47/168323147.db2.gz GJUVVMZKZWKLSD-IUCAKERBSA-N 1 0 167.256 0.440 10 30 ACEERO C[C@@H](C#N)OC[C@@H]1CCC[NH2+]1 51816578 168323194 /nfs/dbraw/zinc/32/31/94/168323194.db2.gz BIQUJENOZANASW-YUMQZZPRSA-N 1 0 154.213 0.667 10 30 ACEERO C[C@@H](C#N)NC[C@H]1CCCC[N@@H+]1C 44562858 168323198 /nfs/dbraw/zinc/32/31/98/168323198.db2.gz SJLMKQLFBKRGPB-VHSXEESVSA-N 1 0 181.283 0.972 10 30 ACEERO C[C@@H](C#N)N[C@H]1CC[N@@H+](C2CC2)C1 44721177 168323286 /nfs/dbraw/zinc/32/32/86/168323286.db2.gz FWGPAZXRMKVDIL-IUCAKERBSA-N 1 0 179.267 0.725 10 30 ACEERO C[C@@H](C#N)NCC[NH+](C)C 20177436 168323350 /nfs/dbraw/zinc/32/33/50/168323350.db2.gz SCVOTLHURFFDIK-ZETCQYMHSA-N 1 0 141.218 0.050 10 30 ACEERO C[C@@H](C#N)NC[C@H]1CCC[N@H+](C)C1 44536178 168323372 /nfs/dbraw/zinc/32/33/72/168323372.db2.gz URJPLGQQUPJVHU-VHSXEESVSA-N 1 0 181.283 0.830 10 30 ACEERO C[C@@H](C#N)O[C@H]1CC[NH2+]C1 51782723 168323478 /nfs/dbraw/zinc/32/34/78/168323478.db2.gz YKOYVGAGCMLZJT-BQBZGAKWSA-N 1 0 140.186 0.277 10 30 ACEERO C[C@@H](C#N)NC[C@@H](C)[NH+](C)C 45107448 168323511 /nfs/dbraw/zinc/32/35/11/168323511.db2.gz FYFLPCOIGXKSBW-JGVFFNPUSA-N 1 0 155.245 0.438 10 30 ACEERO C[C@@H](C#N)N[C@H](C)CC[NH+](C)C 43515544 168323535 /nfs/dbraw/zinc/32/35/35/168323535.db2.gz LSJIXOPLPNIBLV-BDAKNGLRSA-N 1 0 169.272 0.828 10 30 ACEERO C[C@@H](C#N)O[C@H]1CCC[NH2+]C1 51787465 168323581 /nfs/dbraw/zinc/32/35/81/168323581.db2.gz QJNQXRJDTYCNBR-YUMQZZPRSA-N 1 0 154.213 0.667 10 30 ACEERO C[C@@H](C#N)N[C@H](C)C[NH+]1CCCC1 43515425 168323589 /nfs/dbraw/zinc/32/35/89/168323589.db2.gz NJAFKFHYHBOAFR-VHSXEESVSA-N 1 0 181.283 0.972 10 30 ACEERO C[C@@H](C#N)NCC(C)(C)[NH+](C)C 43515590 168323605 /nfs/dbraw/zinc/32/36/05/168323605.db2.gz ZRLZXVSOMUEEHD-QMMMGPOBSA-N 1 0 169.272 0.828 10 30 ACEERO C[C@@H](C#N)OC[C@H]1CC[NH2+]C1 51888520 168323638 /nfs/dbraw/zinc/32/36/38/168323638.db2.gz RORGDQWHGYZCKA-YUMQZZPRSA-N 1 0 154.213 0.525 10 30 ACEERO C[C@@H](C#N)OC[C@H]1CCC[NH2+]1 51816580 168323650 /nfs/dbraw/zinc/32/36/50/168323650.db2.gz BIQUJENOZANASW-JGVFFNPUSA-N 1 0 154.213 0.667 10 30 ACEERO C[C@@H](C#N)NC[C@@H]1CCC[N@H+](C)C1 44536174 168323654 /nfs/dbraw/zinc/32/36/54/168323654.db2.gz URJPLGQQUPJVHU-UWVGGRQHSA-N 1 0 181.283 0.830 10 30 ACEERO C[C@@H](C#N)N[C@@H]1CC[N@H+](C)C1 43515370 168323737 /nfs/dbraw/zinc/32/37/37/168323737.db2.gz SJMKQSLNXXQIFG-JGVFFNPUSA-N 1 0 153.229 0.192 10 30 ACEERO C[C@@H](C#N)O[C@@H]1CCC[NH2+]C1 51787461 168323746 /nfs/dbraw/zinc/32/37/46/168323746.db2.gz QJNQXRJDTYCNBR-JGVFFNPUSA-N 1 0 154.213 0.667 10 30 ACEERO C[C@@H](C#N)NC[C@@H]1CC[N@@H+](C2CC2)C1 43515072 168323787 /nfs/dbraw/zinc/32/37/87/168323787.db2.gz IZTAUBWXHJIQQJ-UWVGGRQHSA-N 1 0 193.294 0.972 10 30 ACEERO C[C@@H](C#N)NC[C@@H]1CCCC[N@@H+]1C 44562856 168323795 /nfs/dbraw/zinc/32/37/95/168323795.db2.gz SJLMKQLFBKRGPB-UWVGGRQHSA-N 1 0 181.283 0.972 10 30 ACEERO C[C@@H](C#N)N[C@@H]1CC[N@@H+](C2CC2)C1 44721171 168323818 /nfs/dbraw/zinc/32/38/18/168323818.db2.gz FWGPAZXRMKVDIL-DTWKUNHWSA-N 1 0 179.267 0.725 10 30 ACEERO C[C@@H](C#N)OC1CC[NH2+]CC1 43518030 168323823 /nfs/dbraw/zinc/32/38/23/168323823.db2.gz RUGFDTPFXDWIPT-ZETCQYMHSA-N 1 0 154.213 0.667 10 30 ACEERO C[C@@H](C#N)NC1CC[NH+](C)CC1 43514833 168323862 /nfs/dbraw/zinc/32/38/62/168323862.db2.gz QNCRWGGWTNEMSD-QMMMGPOBSA-N 1 0 167.256 0.582 10 30 ACEERO C[C@@H](C#N)N[C@@H](C)CC[NH+](C)C 43515543 168323871 /nfs/dbraw/zinc/32/38/71/168323871.db2.gz LSJIXOPLPNIBLV-IUCAKERBSA-N 1 0 169.272 0.828 10 30 ACEERO C[C@@H](C#N)N[C@@H]1C[NH+]2CCC1CC2 47826423 168323907 /nfs/dbraw/zinc/32/39/07/168323907.db2.gz HANXUDFGPRSWTP-WCBMZHEXSA-N 1 0 179.267 0.582 10 30 ACEERO C[C@@H](C#N)N[C@H]1C[NH+]2CCC1CC2 47826427 168323922 /nfs/dbraw/zinc/32/39/22/168323922.db2.gz HANXUDFGPRSWTP-WPRPVWTQSA-N 1 0 179.267 0.582 10 30 ACEERO C[C@@H](C#N)SCC[NH3+] 43516522 168323925 /nfs/dbraw/zinc/32/39/25/168323925.db2.gz GILVBWKHZXPYPU-YFKPBYRVSA-N 1 0 130.216 0.590 10 30 ACEERO C[C@@H](C#N)NCC[NH+]1CCCC1 54126875 168323935 /nfs/dbraw/zinc/32/39/35/168323935.db2.gz XBRIOQFULDVGGX-VIFPVBQESA-N 1 0 167.256 0.584 10 30 ACEERO C[C@@H](C#N)OC[C@@H]1CCC[NH2+]C1 51815552 168323942 /nfs/dbraw/zinc/32/39/42/168323942.db2.gz GUCZTMSKZHRPGE-DTWKUNHWSA-N 1 0 168.240 0.915 10 30 ACEERO C[C@@H](C#N)OCC1CC[NH2+]CC1 51815112 168323970 /nfs/dbraw/zinc/32/39/70/168323970.db2.gz SUDCLUJOJMHSQV-QMMMGPOBSA-N 1 0 168.240 0.915 10 30 ACEERO C[C@@H](C#N)N[C@@H](C)C[NH+]1CCCC1 43515424 168324018 /nfs/dbraw/zinc/32/40/18/168324018.db2.gz NJAFKFHYHBOAFR-UWVGGRQHSA-N 1 0 181.283 0.972 10 30 ACEERO C[C@@H](C#N)NCC1CC[NH+](C)CC1 44518064 168324065 /nfs/dbraw/zinc/32/40/65/168324065.db2.gz CPMLNHIFWSNMQE-VIFPVBQESA-N 1 0 181.283 0.830 10 30 ACEERO C[C@@H](C#N)NC[C@H]1CC[N@H+](C)C1 43514983 168324183 /nfs/dbraw/zinc/32/41/83/168324183.db2.gz GJUVVMZKZWKLSD-DTWKUNHWSA-N 1 0 167.256 0.440 10 30 ACEERO C[C@@H](C#N)NC[C@H](C)[NH+](C)C 45107447 168324199 /nfs/dbraw/zinc/32/41/99/168324199.db2.gz FYFLPCOIGXKSBW-YUMQZZPRSA-N 1 0 155.245 0.438 10 30 ACEERO C[C@@H](C#N)NCC[NH+]1CCCCC1 43515569 168324216 /nfs/dbraw/zinc/32/42/16/168324216.db2.gz AHPLIKJFENSIFH-JTQLQIEISA-N 1 0 181.283 0.974 10 30 ACEERO C[C@@H](C#N)NC[C@H]1CC[N@@H+](C2CC2)C1 43515074 168324245 /nfs/dbraw/zinc/32/42/45/168324245.db2.gz IZTAUBWXHJIQQJ-VHSXEESVSA-N 1 0 193.294 0.972 10 30 ACEERO C[C@@H](C#N)NCCC[NH+](C)C 20177444 168324367 /nfs/dbraw/zinc/32/43/67/168324367.db2.gz HSRNTFCVMUDWMM-QMMMGPOBSA-N 1 0 155.245 0.440 10 30 ACEERO C[C@@H](C#N)OC[C@@H]1CC[NH2+]C1 51888518 168324380 /nfs/dbraw/zinc/32/43/80/168324380.db2.gz RORGDQWHGYZCKA-JGVFFNPUSA-N 1 0 154.213 0.525 10 30 ACEERO C[C@@H](C#N)OC[C@H]1CCC[NH2+]C1 51815554 168324389 /nfs/dbraw/zinc/32/43/89/168324389.db2.gz GUCZTMSKZHRPGE-IUCAKERBSA-N 1 0 168.240 0.915 10 30 ACEERO C[C@@H](C#N)NCCCC[NH+](C)C 45697267 168324481 /nfs/dbraw/zinc/32/44/81/168324481.db2.gz PIUWQPXUJYWMMV-VIFPVBQESA-N 1 0 169.272 0.830 10 30 ACEERO C[C@@H](C#N)N[C@H]1CC[N@H+](C)C1 43515372 168324541 /nfs/dbraw/zinc/32/45/41/168324541.db2.gz SJMKQSLNXXQIFG-YUMQZZPRSA-N 1 0 153.229 0.192 10 30 ACEERO C[C@@H](C#N)OCCC[NH3+] 51865249 168324583 /nfs/dbraw/zinc/32/45/83/168324583.db2.gz NPKRTDVFYBOLKF-LURJTMIESA-N 1 0 128.175 0.264 10 30 ACEERO C[C@@H](C#N)n1cc(C[NH3+])cn1 63169666 168325057 /nfs/dbraw/zinc/32/50/57/168325057.db2.gz ZAXQLNBGRNXQEY-LURJTMIESA-N 1 0 150.185 0.426 10 30 ACEERO C[C@@H](C/C(N)=N/O)[NH+]1CCCCC1 48257809 168328838 /nfs/dbraw/zinc/32/88/38/168328838.db2.gz DWSCIUBSCFFSPX-QMMMGPOBSA-N 1 0 185.271 0.997 10 30 ACEERO C[C@@H](C/C(N)=N\O)[NH+]1CCCC1 48251371 168329100 /nfs/dbraw/zinc/32/91/00/168329100.db2.gz IWMKHHXCMAZTEL-ZETCQYMHSA-N 1 0 171.244 0.607 10 30 ACEERO C[C@@H](C=O)[NH+]1CCCC1 39077590 168330813 /nfs/dbraw/zinc/33/08/13/168330813.db2.gz IUNAWHRUFMJQNR-ZETCQYMHSA-N 1 0 127.187 0.670 10 30 ACEERO C[C@@H](CC#N)N(C)CC[NH+](C)C 49804959 168330993 /nfs/dbraw/zinc/33/09/93/168330993.db2.gz CPOOVBGMOIANQT-VIFPVBQESA-N 1 0 169.272 0.782 10 30 ACEERO C[C@@H](C1CC1)[N@H+](C)C/C(N)=N/O 35207515 168331439 /nfs/dbraw/zinc/33/14/39/168331439.db2.gz JNFVJWQQLNZRAM-LURJTMIESA-N 1 0 171.244 0.463 10 30 ACEERO C[C@@H](CC#N)N(C)C1CC[NH2+]CC1 48247259 168331463 /nfs/dbraw/zinc/33/14/63/168331463.db2.gz ZZZUWCYVCIZHFR-VIFPVBQESA-N 1 0 181.283 0.972 10 30 ACEERO C[C@@H](C=O)C[NH+]1CCCC1 34364187 168331481 /nfs/dbraw/zinc/33/14/81/168331481.db2.gz NXASHJRODRXNBO-MRVPVSSYSA-N 1 0 141.214 0.917 10 30 ACEERO C[C@@H](CC#N)N(C)CC[NH3+] 54419330 168331659 /nfs/dbraw/zinc/33/16/59/168331659.db2.gz LEHJGTFYVTXZGM-ZETCQYMHSA-N 1 0 141.218 0.179 10 30 ACEERO C[C@@H](C1CC1)[N@H+](C)CC=O 21404911 168332582 /nfs/dbraw/zinc/33/25/82/168332582.db2.gz 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0.202 10 30 ACEERO N#CCSCCC[NH3+] 58250314 169100170 /nfs/dbraw/zinc/10/01/70/169100170.db2.gz YYXCJYKSTRWAJZ-UHFFFAOYSA-N 1 0 130.216 0.592 10 30 ACEERO N#CC[C@@H]1CSCCN1 82409630 169100201 /nfs/dbraw/zinc/10/02/01/169100201.db2.gz NKEZXPCZTZOMGM-ZCFIWIBFSA-N 1 0 142.227 0.605 10 30 ACEERO N#CCSCCCC[NH3+] 58251259 169100461 /nfs/dbraw/zinc/10/04/61/169100461.db2.gz KSFCEOZDDQGINE-UHFFFAOYSA-N 1 0 144.243 0.982 10 30 ACEERO N#CC[C@@H](N)c1ccncc1 71495359 169100920 /nfs/dbraw/zinc/10/09/20/169100920.db2.gz WUJVZPCXGXFWJU-MRVPVSSYSA-N 1 0 147.181 0.995 10 30 ACEERO N#CCSC1CC[NH2+]CC1 58255926 169101245 /nfs/dbraw/zinc/10/12/45/169101245.db2.gz ODCXJSAROGEPEB-UHFFFAOYSA-N 1 0 156.254 0.995 10 30 ACEERO N#CCSCCOCC[NH3+] 58255354 169101334 /nfs/dbraw/zinc/10/13/34/169101334.db2.gz WXBNSOCXYWTRBE-UHFFFAOYSA-N 1 0 160.242 0.218 10 30 ACEERO N#CC[C@H]1CCC[NH2+]1 39333288 169101954 /nfs/dbraw/zinc/10/19/54/169101954.db2.gz LDOZNMLVJHQCAB-ZCFIWIBFSA-N 1 0 110.160 0.652 10 30 ACEERO N#CCc1ccccc1[C@@H]([NH3+])CO 72197375 169103327 /nfs/dbraw/zinc/10/33/27/169103327.db2.gz BAGLWOZTASQDCZ-JTQLQIEISA-N 1 0 176.219 0.745 10 30 ACEERO N#CCc1nc2c(s1)C[NH2+]CC2 53335611 169103336 /nfs/dbraw/zinc/10/33/36/169103336.db2.gz QASXHNIFCNUOIS-UHFFFAOYSA-N 1 0 179.248 0.855 10 30 ACEERO N#CCc1ccccc1[C@H](N)C[NH3+] 72200085 169103470 /nfs/dbraw/zinc/10/34/70/169103470.db2.gz FIFLASSOAFFZDS-SNVBAGLBSA-N 1 0 175.235 0.711 10 30 ACEERO N#CCc1ccc(F)cc1[C@@H]([NH3+])CO 72197702 169103577 /nfs/dbraw/zinc/10/35/77/169103577.db2.gz WFMQJCBUAZVZLQ-JTQLQIEISA-N 1 0 194.209 0.884 10 30 ACEERO N#CCc1ccc(O)c([C@H]([NH3+])CO)c1 72197677 169103632 /nfs/dbraw/zinc/10/36/32/169103632.db2.gz FOKKFXTZVCGQNY-SECBINFHSA-N 1 0 192.218 0.450 10 30 ACEERO N#CCc1ccccc1[C@@H](N)C[NH3+] 72200086 169103710 /nfs/dbraw/zinc/10/37/10/169103710.db2.gz FIFLASSOAFFZDS-JTQLQIEISA-N 1 0 175.235 0.711 10 30 ACEERO N#CCc1ccc(F)cc1[C@H](N)C[NH3+] 72200375 169103866 /nfs/dbraw/zinc/10/38/66/169103866.db2.gz DYYWHZJJUMPKOU-SNVBAGLBSA-N 1 0 193.225 0.850 10 30 ACEERO N#CCc1ccc(F)cc1[C@H]([NH3+])CO 72197701 169103880 /nfs/dbraw/zinc/10/38/80/169103880.db2.gz WFMQJCBUAZVZLQ-SNVBAGLBSA-N 1 0 194.209 0.884 10 30 ACEERO N#CCc1ccc(O)c([C@H]([NH3+])CN)c1 72200351 169103888 /nfs/dbraw/zinc/10/38/88/169103888.db2.gz LUJCPESIBMGHTL-SECBINFHSA-N 1 0 191.234 0.417 10 30 ACEERO N#CCc1nc(CC[NH3+])cs1 82633120 169103930 /nfs/dbraw/zinc/10/39/30/169103930.db2.gz PYYNOHVESVTRIF-UHFFFAOYSA-N 1 0 167.237 0.710 10 30 in-vitro ACEERO N#CCc1ccccc1[C@H]([NH3+])CO 72197374 169104072 /nfs/dbraw/zinc/10/40/72/169104072.db2.gz BAGLWOZTASQDCZ-SNVBAGLBSA-N 1 0 176.219 0.745 10 30 ACEERO N#CCc1nc(C[NH3+])cs1 40999552 169104223 /nfs/dbraw/zinc/10/42/23/169104223.db2.gz KUDRROQNYUYBEM-UHFFFAOYSA-N 1 0 153.210 0.668 10 30 ACEERO N#CCc1ccc(NC(=O)C[NH3+])cc1 34994095 169104306 /nfs/dbraw/zinc/10/43/06/169104306.db2.gz HPTHLRUMPDDWNK-UHFFFAOYSA-N 1 0 189.218 0.650 10 30 ACEERO N#CCc1ccc(O)c([C@@H]([NH3+])CN)c1 72200352 169104417 /nfs/dbraw/zinc/10/44/17/169104417.db2.gz LUJCPESIBMGHTL-VIFPVBQESA-N 1 0 191.234 0.417 10 30 ACEERO N#CCc1ccc(O)c([C@@H]([NH3+])CO)c1 72197678 169104534 /nfs/dbraw/zinc/10/45/34/169104534.db2.gz FOKKFXTZVCGQNY-VIFPVBQESA-N 1 0 192.218 0.450 10 30 ACEERO N#CCc1cccc([C@H]([NH3+])CO)c1 72197376 169104556 /nfs/dbraw/zinc/10/45/56/169104556.db2.gz QQGPBXMYOXMDMD-SNVBAGLBSA-N 1 0 176.219 0.745 10 30 ACEERO N#CCc1cccc([C@H](N)C[NH3+])c1 72200087 169104660 /nfs/dbraw/zinc/10/46/60/169104660.db2.gz DOLAHDPRQONAIC-SNVBAGLBSA-N 1 0 175.235 0.711 10 30 ACEERO N#CCc1cccc([C@@H]([NH3+])CO)c1 72197377 169104713 /nfs/dbraw/zinc/10/47/13/169104713.db2.gz QQGPBXMYOXMDMD-JTQLQIEISA-N 1 0 176.219 0.745 10 30 ACEERO N#CCc1ccc(F)cc1[C@@H](N)C[NH3+] 72200376 169104721 /nfs/dbraw/zinc/10/47/21/169104721.db2.gz DYYWHZJJUMPKOU-JTQLQIEISA-N 1 0 193.225 0.850 10 30 ACEERO N#CCc1cccc([C@@H](N)C[NH3+])c1 72200088 169104778 /nfs/dbraw/zinc/10/47/78/169104778.db2.gz DOLAHDPRQONAIC-JTQLQIEISA-N 1 0 175.235 0.711 10 30 ACEERO N#CCn1ncc2c1CCC[C@@H]2C[NH3+] 82827924 169105089 /nfs/dbraw/zinc/10/50/89/169105089.db2.gz NBOFZOSYZBILTM-MRVPVSSYSA-N 1 0 190.250 0.785 10 30 ACEERO N#CCn1nnc(C[NH3+])c1C1CC1 62295949 169105119 /nfs/dbraw/zinc/10/51/19/169105119.db2.gz GSMVGOJOJFXABY-UHFFFAOYSA-N 1 0 177.211 0.138 10 30 ACEERO N#CCc1ncc(C[NH3+])s1 40996521 169105305 /nfs/dbraw/zinc/10/53/05/169105305.db2.gz LAPXZISMNNOFFH-UHFFFAOYSA-N 1 0 153.210 0.668 10 30 ACEERO N#CCn1ccc(=[NH2+])cc1 39078006 169105311 /nfs/dbraw/zinc/10/53/11/169105311.db2.gz YQMXFKQSKRIGPC-UHFFFAOYSA-N 1 0 133.154 0.491 10 30 ACEERO N#CCc1nnc([C@H]2CCC[NH2+]C2)o1 83341760 169105531 /nfs/dbraw/zinc/10/55/31/169105531.db2.gz IPOQFCRGTPOOQB-ZETCQYMHSA-N 1 0 192.222 0.603 10 30 ACEERO N#CCc1nnc(C2CC[NH2+]CC2)o1 83341755 169105778 /nfs/dbraw/zinc/10/57/78/169105778.db2.gz NYSWQEUPTOLVOL-UHFFFAOYSA-N 1 0 192.222 0.603 10 30 ACEERO N#CCn1ncc2c1CC[NH2+]C2 82809035 169105789 /nfs/dbraw/zinc/10/57/89/169105789.db2.gz KRXLLGFWODWSDR-UHFFFAOYSA-N 1 0 162.196 0.052 10 30 ACEERO N#CCn1nnc(C[NH3+])c1C1CCC1 62296073 169106192 /nfs/dbraw/zinc/10/61/92/169106192.db2.gz VDCUPXSQKYIVNY-UHFFFAOYSA-N 1 0 191.238 0.528 10 30 ACEERO N#CCn1ncc2c1CCC[C@H]2[NH3+] 82826033 169106262 /nfs/dbraw/zinc/10/62/62/169106262.db2.gz NHQFFQNUAAGAML-MRVPVSSYSA-N 1 0 176.223 0.743 10 30 ACEERO N#CCn1ncc2c1CCC[C@H]2C[NH3+] 82827925 169106322 /nfs/dbraw/zinc/10/63/22/169106322.db2.gz NBOFZOSYZBILTM-QMMMGPOBSA-N 1 0 190.250 0.785 10 30 ACEERO N#CCn1c(N)[nH+]c2c1CCCC2 76095020 169106384 /nfs/dbraw/zinc/10/63/84/169106384.db2.gz KDSQZTUHIFMYDZ-UHFFFAOYSA-N 1 0 176.223 0.868 10 30 ACEERO N#CCn1ncc2c1CCC[C@@H]2[NH3+] 82826032 169106460 /nfs/dbraw/zinc/10/64/60/169106460.db2.gz NHQFFQNUAAGAML-QMMMGPOBSA-N 1 0 176.223 0.743 10 30 ACEERO N#CCc1nnc([C@@H]2CCC[NH2+]C2)o1 83341761 169106539 /nfs/dbraw/zinc/10/65/39/169106539.db2.gz IPOQFCRGTPOOQB-SSDOTTSWSA-N 1 0 192.222 0.603 10 30 ACEERO N#C[C@@H]1CCCC[C@@H]1[NH2+]CCO 54825033 169107444 /nfs/dbraw/zinc/10/74/44/169107444.db2.gz VDXLSRIXZXSDOX-IUCAKERBSA-N 1 0 168.240 0.651 10 30 ACEERO N#C[C@@H]1CC[C@@H]2C[NH2+]C[C@@H]21 24258375 169107460 /nfs/dbraw/zinc/10/74/60/169107460.db2.gz AXLFMDCGUGIMAF-XLPZGREQSA-N 1 0 136.198 0.756 10 30 ACEERO N#C[C@@H]1CCC[C@H]1[NH2+]CCO 54825030 169107467 /nfs/dbraw/zinc/10/74/67/169107467.db2.gz AEDJKYIJICAAGJ-JGVFFNPUSA-N 1 0 154.213 0.261 10 30 ACEERO N#C[C@@H]1CCC[C@H]1NCCC[NH3+] 54829100 169107479 /nfs/dbraw/zinc/10/74/79/169107479.db2.gz CIRZWXATPVQDKQ-DTWKUNHWSA-N 1 0 167.256 0.617 10 30 ACEERO N#C[C@@H]1CCC[C@@H]1NC(=O)CC[NH3+] 61890619 169107554 /nfs/dbraw/zinc/10/75/54/169107554.db2.gz UGXHXXJTOMAPDH-YUMQZZPRSA-N 1 0 181.239 0.144 10 30 ACEERO N#C[C@@H]1CCC[C@@H]1NC(=O)CCC[NH3+] 61890651 169107582 /nfs/dbraw/zinc/10/75/82/169107582.db2.gz KMDKYHBFRCYWDV-IUCAKERBSA-N 1 0 195.266 0.534 10 30 ACEERO N#C[C@@H]1CCC[C@@H](C#N)N1CC[NH3+] 75568687 169107629 /nfs/dbraw/zinc/10/76/29/169107629.db2.gz UARQNIAZTIYTMR-IUCAKERBSA-N 1 0 178.239 0.215 10 30 ACEERO N#C[C@@H]1CCCC[C@H]1[NH2+]CCC(N)=O 54825250 169107646 /nfs/dbraw/zinc/10/76/46/169107646.db2.gz RZDPMGDLNIYLTG-DTWKUNHWSA-N 1 0 195.266 0.534 10 30 ACEERO N#C[C@@H]1CCCC[C@H]1[NH2+]CCO 54825034 169107698 /nfs/dbraw/zinc/10/76/98/169107698.db2.gz VDXLSRIXZXSDOX-DTWKUNHWSA-N 1 0 168.240 0.651 10 30 ACEERO N#C[C@@H]1CCC(N)=[NH+]1 32225975 169107751 /nfs/dbraw/zinc/10/77/51/169107751.db2.gz RNQRPQAIKGLZEK-BYPYZUCNSA-N 1 0 109.132 0.239 10 30 ACEERO N#C[C@@H]1CCC[C@@H]1[NH2+]CCC(N)=O 54825248 169107760 /nfs/dbraw/zinc/10/77/60/169107760.db2.gz OLTFPVCQBWWSNV-YUMQZZPRSA-N 1 0 181.239 0.144 10 30 ACEERO N#C[C@@H]1CCC[C@H]1NCC[NH3+] 54828974 169107904 /nfs/dbraw/zinc/10/79/04/169107904.db2.gz VJXIHHYKLRGWSI-JGVFFNPUSA-N 1 0 153.229 0.227 10 30 ACEERO N#C[C@@H]1CCCC[C@@H]1NCC[NH3+] 54828984 169107907 /nfs/dbraw/zinc/10/79/07/169107907.db2.gz JZQDCRPLBLWAEJ-IUCAKERBSA-N 1 0 167.256 0.617 10 30 ACEERO N#C[C@@H]1CCCC[C@H]1NCC[NH3+] 54828986 169107927 /nfs/dbraw/zinc/10/79/27/169107927.db2.gz JZQDCRPLBLWAEJ-DTWKUNHWSA-N 1 0 167.256 0.617 10 30 ACEERO N#C[C@@H]1CCC[C@H]1[NH2+]CCCO 54825102 169107972 /nfs/dbraw/zinc/10/79/72/169107972.db2.gz XAWWTAMZYAENPV-DTWKUNHWSA-N 1 0 168.240 0.651 10 30 ACEERO N#C[C@@H]1CCC[C@H]2[NH2+]CCN12 75539286 169108062 /nfs/dbraw/zinc/10/80/62/169108062.db2.gz OVYHRYFONGPUCV-YUMQZZPRSA-N 1 0 151.213 0.294 10 30 ACEERO N#C[C@@H]1CCC[C@@H]1[NH2+]CCCO 54825104 169108065 /nfs/dbraw/zinc/10/80/65/169108065.db2.gz XAWWTAMZYAENPV-IUCAKERBSA-N 1 0 168.240 0.651 10 30 ACEERO N#C[C@@H]1CCCN1C(=O)[C@H]1CCC[NH2+]1 35931841 169108138 /nfs/dbraw/zinc/10/81/38/169108138.db2.gz SBKBWYVWRSDAJC-DTWKUNHWSA-N 1 0 193.250 0.253 10 30 ACEERO N#C[C@@H]1CCC[C@H]1[NH2+]CCC(N)=O 54825246 169108152 /nfs/dbraw/zinc/10/81/52/169108152.db2.gz OLTFPVCQBWWSNV-JGVFFNPUSA-N 1 0 181.239 0.144 10 30 ACEERO N#C[C@@H]1CCCN1C(=O)C[NH2+]C1CC1 13522831 169108219 /nfs/dbraw/zinc/10/82/19/169108219.db2.gz YPSQBYMYEYIPIO-VIFPVBQESA-N 1 0 193.250 0.253 10 30 ACEERO N#C[C@@H]1CCC[C@@H]1NCCC[NH3+] 54829108 169108238 /nfs/dbraw/zinc/10/82/38/169108238.db2.gz CIRZWXATPVQDKQ-IUCAKERBSA-N 1 0 167.256 0.617 10 30 ACEERO N#C[C@@H]1CCC[C@H]1NC(=O)CCC[NH3+] 61890649 169108376 /nfs/dbraw/zinc/10/83/76/169108376.db2.gz KMDKYHBFRCYWDV-DTWKUNHWSA-N 1 0 195.266 0.534 10 30 ACEERO N#C[C@@H]1CCC[C@@H]1NCC[NH3+] 54828980 169108391 /nfs/dbraw/zinc/10/83/91/169108391.db2.gz VJXIHHYKLRGWSI-YUMQZZPRSA-N 1 0 153.229 0.227 10 30 ACEERO N#C[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 14947491 169108476 /nfs/dbraw/zinc/10/84/76/169108476.db2.gz SBKBWYVWRSDAJC-IUCAKERBSA-N 1 0 193.250 0.253 10 30 ACEERO N#C[C@@H]1CC[N@@H+]2CCC[C@@H]12 95922351 169108510 /nfs/dbraw/zinc/10/85/10/169108510.db2.gz VXFRTMYKRBUMDD-YUMQZZPRSA-N 1 0 136.198 0.994 10 30 ACEERO N#C[C@@H]1CCN(CCC[NH3+])C1 118426694 169108651 /nfs/dbraw/zinc/10/86/51/169108651.db2.gz GJBIAFDRVNRYLF-QMMMGPOBSA-N 1 0 153.229 0.181 10 30 ACEERO N#C[C@@H]1CCCC[C@@H]1[NH2+]CCC(N)=O 54825249 169108694 /nfs/dbraw/zinc/10/86/94/169108694.db2.gz RZDPMGDLNIYLTG-IUCAKERBSA-N 1 0 195.266 0.534 10 30 ACEERO N#C[C@@H]1CCC[C@H]1NC(=O)CC[NH3+] 61890617 169108920 /nfs/dbraw/zinc/10/89/20/169108920.db2.gz UGXHXXJTOMAPDH-JGVFFNPUSA-N 1 0 181.239 0.144 10 30 ACEERO N#C[C@@H]1CCC(N)=[NH+]C1 72231499 169108948 /nfs/dbraw/zinc/10/89/48/169108948.db2.gz MUOJSLLBLGOJLD-YFKPBYRVSA-N 1 0 123.159 0.277 10 30 ACEERO N#C[C@@H]1CC[N@@H+]2CCC[C@H]12 95922350 169108965 /nfs/dbraw/zinc/10/89/65/169108965.db2.gz VXFRTMYKRBUMDD-JGVFFNPUSA-N 1 0 136.198 0.994 10 30 ACEERO N#C[C@@H]1CCC[C@@H]1[NH2+]CCO 54825032 169109019 /nfs/dbraw/zinc/10/90/19/169109019.db2.gz AEDJKYIJICAAGJ-YUMQZZPRSA-N 1 0 154.213 0.261 10 30 ACEERO N#C[C@H](C1CC1)N1CC[NH2+]CC1 41047327 169109604 /nfs/dbraw/zinc/10/96/04/169109604.db2.gz YGOSQDNMNNKQQU-SECBINFHSA-N 1 0 165.240 0.194 10 30 ACEERO N#C[C@@]1(N2CC[NH2+]CC2)CCSC1 19389489 169109744 /nfs/dbraw/zinc/10/97/44/169109744.db2.gz HUWDDIHMXRVLEA-VIFPVBQESA-N 1 0 197.307 0.291 10 30 ACEERO N#C[C@@H]1C[C@H]2C[C@@H]1C[NH2+]2 100295363 169109785 /nfs/dbraw/zinc/10/97/85/169109785.db2.gz ZYGSYWNTOIZIMA-XVMARJQXSA-N 1 0 122.171 0.508 10 30 ACEERO N#C[C@@H]1C[C@@H]2CCC[N@@H+]2C1 18425976 169109956 /nfs/dbraw/zinc/10/99/56/169109956.db2.gz ZOGQXAHMVWWWNY-YUMQZZPRSA-N 1 0 136.198 0.994 10 30 ACEERO N#C[C@@H]1C[C@H]2CCC[N@@H+]2C1 18425978 169109999 /nfs/dbraw/zinc/10/99/99/169109999.db2.gz ZOGQXAHMVWWWNY-JGVFFNPUSA-N 1 0 136.198 0.994 10 30 ACEERO N#C[C@H](C1CC1)N1CCC[NH2+]CC1 41047382 169110455 /nfs/dbraw/zinc/11/04/55/169110455.db2.gz SHXDOKUTHFREFH-SNVBAGLBSA-N 1 0 179.267 0.584 10 30 ACEERO N#C[C@H](C1CCCC1)N1CC[NH2+]CC1 50272456 169110629 /nfs/dbraw/zinc/11/06/29/169110629.db2.gz FEOCRQQSPWPNFP-LLVKDONJSA-N 1 0 193.294 0.974 10 30 ACEERO N#C[C@H](C[NH3+])Cc1ccco1 82631737 169111011 /nfs/dbraw/zinc/11/10/11/169111011.db2.gz BJIUKVJGZPRQGM-ZETCQYMHSA-N 1 0 150.181 0.921 10 30 ACEERO N#C[C@H]1CCC[C@H]2[NH2+]CCN21 75539285 169111316 /nfs/dbraw/zinc/11/13/16/169111316.db2.gz OVYHRYFONGPUCV-SFYZADRCSA-N 1 0 151.213 0.294 10 30 ACEERO N#C[C@H]1CCCN1[C@@H]1CCC[NH2+]1 75546930 169111377 /nfs/dbraw/zinc/11/13/77/169111377.db2.gz NZOQRSKUWSMZAB-RKDXNWHRSA-N 1 0 165.240 0.684 10 30 ACEERO N#C[C@H]1CCC(N)=[NH+]1 32225973 169111391 /nfs/dbraw/zinc/11/13/91/169111391.db2.gz RNQRPQAIKGLZEK-SCSAIBSYSA-N 1 0 109.132 0.239 10 30 ACEERO N#C[C@H]1CCC[C@@H]1NC(=O)CCC[NH3+] 61890650 169111437 /nfs/dbraw/zinc/11/14/37/169111437.db2.gz KMDKYHBFRCYWDV-BDAKNGLRSA-N 1 0 195.266 0.534 10 30 ACEERO N#C[C@H]1CCC[C@H]1[NH2+]CCC(N)=O 54825245 169111589 /nfs/dbraw/zinc/11/15/89/169111589.db2.gz OLTFPVCQBWWSNV-HTQZYQBOSA-N 1 0 181.239 0.144 10 30 ACEERO N#C[C@H]1CCCC[C@@H]1NCC[NH3+] 54828989 169111609 /nfs/dbraw/zinc/11/16/09/169111609.db2.gz JZQDCRPLBLWAEJ-BDAKNGLRSA-N 1 0 167.256 0.617 10 30 ACEERO N#C[C@H]1CCC[C@@H]1NCC[NH3+] 54828977 169111615 /nfs/dbraw/zinc/11/16/15/169111615.db2.gz VJXIHHYKLRGWSI-SFYZADRCSA-N 1 0 153.229 0.227 10 30 ACEERO N#C[C@H]1CCC[C@H]1[NH2+]CCO 54825029 169111628 /nfs/dbraw/zinc/11/16/28/169111628.db2.gz AEDJKYIJICAAGJ-HTQZYQBOSA-N 1 0 154.213 0.261 10 30 ACEERO N#C[C@H]1CCC(N)=[NH+]C1 72231500 169111637 /nfs/dbraw/zinc/11/16/37/169111637.db2.gz MUOJSLLBLGOJLD-RXMQYKEDSA-N 1 0 123.159 0.277 10 30 ACEERO N#C[C@H]1CCC[C@H](C#N)N1CC[NH3+] 75568689 169111702 /nfs/dbraw/zinc/11/17/02/169111702.db2.gz UARQNIAZTIYTMR-RKDXNWHRSA-N 1 0 178.239 0.215 10 30 ACEERO N#C[C@H]1CCC[C@@H]1NCCC[NH3+] 54829104 169111770 /nfs/dbraw/zinc/11/17/70/169111770.db2.gz CIRZWXATPVQDKQ-BDAKNGLRSA-N 1 0 167.256 0.617 10 30 ACEERO N#C[C@H]1CCCN1[C@H]1CCC[NH2+]1 75546928 169111790 /nfs/dbraw/zinc/11/17/90/169111790.db2.gz NZOQRSKUWSMZAB-BDAKNGLRSA-N 1 0 165.240 0.684 10 30 ACEERO N#C[C@H]1CCC[C@@H]1NC(=O)CC[NH3+] 61890618 169111811 /nfs/dbraw/zinc/11/18/11/169111811.db2.gz UGXHXXJTOMAPDH-SFYZADRCSA-N 1 0 181.239 0.144 10 30 ACEERO N#C[C@H]1CCCC[C@H]1[NH2+]CCC(N)=O 54825252 169111908 /nfs/dbraw/zinc/11/19/08/169111908.db2.gz RZDPMGDLNIYLTG-RKDXNWHRSA-N 1 0 195.266 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CN/C(=[NH+]/C)N1C[C@H](C)O[C@H](C)C1 306785561 345613369 /nfs/dbraw/zinc/61/33/69/345613369.db2.gz NURHJLFYBTVBNZ-OCAPTIKFSA-N 1 0 185.271 0.301 10 30 ACEERO C[C@@H]([NH3+])CN(C)c1cccc(C#N)n1 306826334 345640672 /nfs/dbraw/zinc/64/06/72/345640672.db2.gz FSJHWKRKCWLBRC-MRVPVSSYSA-N 1 0 190.250 0.737 10 30 ACEERO C[NH2+]CC#Cc1ccc[nH]1 306833058 345645812 /nfs/dbraw/zinc/64/58/12/345645812.db2.gz NDYIZHRVECWFDU-UHFFFAOYSA-N 1 0 134.182 0.586 10 30 ACEERO CNC(N[C@]1(C)CCO[C@@H]1C)=[NH+]C 306815201 345632359 /nfs/dbraw/zinc/63/23/59/345632359.db2.gz IEIGMSTWABZYAE-VXNVDRBHSA-N 1 0 185.271 0.349 10 30 ACEERO C[NH2+][C@H](C)CNc1ncncc1C#N 306853754 345658669 /nfs/dbraw/zinc/65/86/69/345658669.db2.gz UGYNPQMITFKYRK-SSDOTTSWSA-N 1 0 191.238 0.368 10 30 ACEERO CC#CC(=O)N1CCC[C@@H]([NH3+])[C@H]1C 306843622 345652187 /nfs/dbraw/zinc/65/21/87/345652187.db2.gz GLPKIEQHIZBKRK-RKDXNWHRSA-N 1 0 180.251 0.348 10 30 ACEERO CCC(C)(C)NC(NC)=[NH+]C 306843057 345652191 /nfs/dbraw/zinc/65/21/91/345652191.db2.gz CONNKPCIFSQIJI-UHFFFAOYSA-N 1 0 157.261 0.970 10 30 ACEERO O=CC[N@H+]1C[C@@H]2CC[C@H](O)C[C@H]2C1 306867440 345668526 /nfs/dbraw/zinc/66/85/26/345668526.db2.gz PKDZMYVQLIGMRJ-GUBZILKMSA-N 1 0 183.251 0.278 10 30 ACEERO C#CCC(=O)N[C@H]1CC[NH2+]C[C@H]1C 306866974 345668676 /nfs/dbraw/zinc/66/86/76/345668676.db2.gz OTUQEDZMAQAJMC-BDAKNGLRSA-N 1 0 180.251 0.124 10 30 ACEERO C#CCC[C@]1(O)CC[C@H](C)[NH2+]C1 306869117 345669503 /nfs/dbraw/zinc/66/95/03/345669503.db2.gz RMKOLPMNXALGTL-UWVGGRQHSA-N 1 0 167.252 0.903 10 30 ACEERO CNC(N[C@H](C)[C@@H]1CCCO1)=[NH+]C 306869243 345669521 /nfs/dbraw/zinc/66/95/21/345669521.db2.gz SLOBMYZLYXNGHJ-SFYZADRCSA-N 1 0 185.271 0.349 10 30 ACEERO C#CCC[C@@]1(O)CC[C@@H](C)[NH2+]C1 306869116 345669523 /nfs/dbraw/zinc/66/95/23/345669523.db2.gz RMKOLPMNXALGTL-NXEZZACHSA-N 1 0 167.252 0.903 10 30 ACEERO CN/C(=[NH+]\C)S[C@@H]1CCC[C@H]1O 306868908 345669529 /nfs/dbraw/zinc/66/95/29/345669529.db2.gz RCWNABUAFJHNEL-RNFRBKRXSA-N 1 0 188.296 0.838 10 30 ACEERO C#CC(C)(C)NC(=O)C1(C)C[NH2+]C1 306869051 345669531 /nfs/dbraw/zinc/66/95/31/345669531.db2.gz SFUVHJCQEBSXOI-UHFFFAOYSA-N 1 0 180.251 0.124 10 30 ACEERO CC#CC(=O)N[C@@H]1C[NH2+]CC[C@@H]1C 306879645 345676120 /nfs/dbraw/zinc/67/61/20/345676120.db2.gz JWDUMGOUTORVOF-DTWKUNHWSA-N 1 0 180.251 0.124 10 30 ACEERO COc1ncc(C#C[C@@H](C)[NH3+])s1 306886187 345682436 /nfs/dbraw/zinc/68/24/36/345682436.db2.gz SFGHMNLFKTWGMC-ZCFIWIBFSA-N 1 0 182.248 0.850 10 30 ACEERO COc1ncc(C#C[C@H](C)[NH3+])s1 306886186 345682567 /nfs/dbraw/zinc/68/25/67/345682567.db2.gz SFGHMNLFKTWGMC-LURJTMIESA-N 1 0 182.248 0.850 10 30 ACEERO CC#C[C@](C)(O)[C@@H]1CCC[NH2+]1 306891778 345688340 /nfs/dbraw/zinc/68/83/40/345688340.db2.gz XCUIDJIMFUHNRA-IUCAKERBSA-N 1 0 153.225 0.513 10 30 ACEERO C[N@@H+]1CC[C@@H](C/C(N)=N/O)C1 306893510 345688895 /nfs/dbraw/zinc/68/88/95/345688895.db2.gz JQAZOCYVMROXKV-LURJTMIESA-N 1 0 157.217 0.075 10 30 ACEERO C=C(C)[C@H]([NH3+])Cn1cncn1 306901125 345691580 /nfs/dbraw/zinc/69/15/80/345691580.db2.gz GAIIGGHYEXPQKP-SSDOTTSWSA-N 1 0 152.201 0.182 10 30 ACEERO C=C(C)[C@@H]([NH3+])Cn1cncn1 306901127 345691590 /nfs/dbraw/zinc/69/15/90/345691590.db2.gz GAIIGGHYEXPQKP-ZETCQYMHSA-N 1 0 152.201 0.182 10 30 ACEERO CC(C)[C@H](C(=O)NO)[C@H](C)[NH3+] 306913731 345695942 /nfs/dbraw/zinc/69/59/42/345695942.db2.gz UCRHFDREDGVSFA-WDSKDSINSA-N 1 0 160.217 0.111 10 30 ACEERO N#CCSC1=[NH+]CCCN1 306912877 345695973 /nfs/dbraw/zinc/69/59/73/345695973.db2.gz NWHQMARPKXMGKB-UHFFFAOYSA-N 1 0 155.226 0.592 10 30 ACEERO CC(C)[C@@H](C(=O)NO)[C@@H](C)[NH3+] 306913538 345695975 /nfs/dbraw/zinc/69/59/75/345695975.db2.gz UCRHFDREDGVSFA-PHDIDXHHSA-N 1 0 160.217 0.111 10 30 ACEERO CN/C(=[NH+]/C)N1CCS[C@@H](C)C1 306919497 345698502 /nfs/dbraw/zinc/69/85/02/345698502.db2.gz KPYKCPMMMVXXFT-ZETCQYMHSA-N 1 0 187.312 0.629 10 30 ACEERO CN[C@]1(C#N)CC[N@H+](C)C[C@@H]1C 306950086 345714905 /nfs/dbraw/zinc/71/49/05/345714905.db2.gz XWISYIRKAHWCRV-IUCAKERBSA-N 1 0 167.256 0.440 10 30 ACEERO C#CC(=O)N[C@@H]1CCC[N@H+](C)[C@@H]1C 306958362 345718922 /nfs/dbraw/zinc/71/89/22/345718922.db2.gz VKZSMDIXBYZKNQ-RKDXNWHRSA-N 1 0 180.251 0.219 10 30 ACEERO CC1(C(=O)C2=COCC2)C[NH2+]C1 306989593 345737053 /nfs/dbraw/zinc/73/70/53/345737053.db2.gz SHPCFSKFLNTHKH-UHFFFAOYSA-N 1 0 167.208 0.469 10 30 ACEERO [NH3+][C@H]1CC=C(C(=O)C2=COCC2)C1 306962758 345721800 /nfs/dbraw/zinc/72/18/00/345721800.db2.gz GPGMTUIXAFWDMK-APPZFPTMSA-N 1 0 179.219 0.763 10 30 ACEERO [NH3+][C@@H]1CC=C(C(=O)C2=COCC2)C1 306962761 345721878 /nfs/dbraw/zinc/72/18/78/345721878.db2.gz GPGMTUIXAFWDMK-VXNVDRBHSA-N 1 0 179.219 0.763 10 30 ACEERO CC1(C)CC[C@H](CNC(N)=[NH2+])O1 307002999 345745323 /nfs/dbraw/zinc/74/53/23/345745323.db2.gz BROOINIYOCKUGY-ZCFIWIBFSA-N 1 0 171.244 0.217 10 30 ACEERO CC1(C)CC[C@@H](CNC(N)=[NH2+])O1 307002997 345745353 /nfs/dbraw/zinc/74/53/53/345745353.db2.gz BROOINIYOCKUGY-LURJTMIESA-N 1 0 171.244 0.217 10 30 ACEERO CC[C@@H]1C[C@H](C)CN1C(NC)=[NH+]N 307012590 345752120 /nfs/dbraw/zinc/75/21/20/345752120.db2.gz MOMLJKPOYPYMON-JGVFFNPUSA-N 1 0 184.287 0.556 10 30 ACEERO CC#CCN1CC[C@@]2(CC[NH2+]C2)C1 307014782 345753715 /nfs/dbraw/zinc/75/37/15/345753715.db2.gz NAJUFZHVPFENPA-LLVKDONJSA-N 1 0 178.279 0.695 10 30 ACEERO C=C(C)[C@H]([NH3+])CN1CCC1 307017651 345755573 /nfs/dbraw/zinc/75/55/73/345755573.db2.gz QBCZDRXZIQEMRE-MRVPVSSYSA-N 1 0 140.230 0.596 10 30 ACEERO C#C[C@H](C)N[C@H]1CCC[NH2+][C@H]1C 307018095 345756324 /nfs/dbraw/zinc/75/63/24/345756324.db2.gz SXMXHQNLKRBHAQ-GUBZILKMSA-N 1 0 166.268 0.738 10 30 ACEERO C#CCC(=O)N1CC[NH2+][C@H](C)[C@@H]1C 307025068 345761823 /nfs/dbraw/zinc/76/18/23/345761823.db2.gz IVDGTTFEHFALKB-BDAKNGLRSA-N 1 0 180.251 0.219 10 30 ACEERO C#CCC(=O)N1CC[NH2+][C@H](C)[C@H]1C 307025081 345761846 /nfs/dbraw/zinc/76/18/46/345761846.db2.gz IVDGTTFEHFALKB-RKDXNWHRSA-N 1 0 180.251 0.219 10 30 ACEERO C[C@@H]1CCC[C@@]1(C#N)C1(O)C[NH2+]C1 307032447 345767324 /nfs/dbraw/zinc/76/73/24/345767324.db2.gz LAVQKYTUXULJEH-BDAKNGLRSA-N 1 0 180.251 0.651 10 30 ACEERO C[C@H]1C[NH2+]CCN([C@@H](C)CC#N)C1 307033245 345767831 /nfs/dbraw/zinc/76/78/31/345767831.db2.gz RKZKTRLRCYLSMV-UWVGGRQHSA-N 1 0 181.283 0.830 10 30 ACEERO C[C@@H]1C[NH2+]CCN([C@H](C)CC#N)C1 307033244 345767832 /nfs/dbraw/zinc/76/78/32/345767832.db2.gz RKZKTRLRCYLSMV-NXEZZACHSA-N 1 0 181.283 0.830 10 30 ACEERO CC[N@H+](C)C[C@H](O)CC#N 307033469 345767903 /nfs/dbraw/zinc/76/79/03/345767903.db2.gz RMRWFTPDAIAYRI-SSDOTTSWSA-N 1 0 142.202 0.213 10 30 ACEERO C[C@@H](CC#N)N1CC[C@](C)(C[NH3+])C1 307034402 345768466 /nfs/dbraw/zinc/76/84/66/345768466.db2.gz MPEUCHPKFJRZBE-VHSXEESVSA-N 1 0 181.283 0.959 10 30 ACEERO C[C@@H](CC#N)N1CC[C@@](C)(C[NH3+])C1 307034401 345768502 /nfs/dbraw/zinc/76/85/02/345768502.db2.gz MPEUCHPKFJRZBE-UWVGGRQHSA-N 1 0 181.283 0.959 10 30 ACEERO CC#CC[C@H]([NH3+])[C@H]1[C@@H]2COC[C@@H]21 307040093 345771938 /nfs/dbraw/zinc/77/19/38/345771938.db2.gz IYRUVEJUNLWHNV-QCLAVDOMSA-N 1 0 165.236 0.620 10 30 ACEERO CC#CC[C@@H]([NH3+])[C@H]1[C@@H]2COC[C@@H]21 307040094 345771948 /nfs/dbraw/zinc/77/19/48/345771948.db2.gz IYRUVEJUNLWHNV-RGOKHQFPSA-N 1 0 165.236 0.620 10 30 ACEERO CC1(O)C[NH+](CCCS)C1 307039296 345771961 /nfs/dbraw/zinc/77/19/61/345771961.db2.gz QAZRHZCBWDJWCV-UHFFFAOYSA-N 1 0 161.270 0.373 10 30 ACEERO C#C[C@]1(O)CC[C@@H]2C[NH2+]C[C@@H]2C1 307072226 345793606 /nfs/dbraw/zinc/79/36/06/345793606.db2.gz YGUKNYCBTZBYLN-UTLUCORTSA-N 1 0 165.236 0.370 10 30 ACEERO C#C[C@]1(O)CC[C@@H]2C[NH2+]C[C@H]2C1 307072224 345793609 /nfs/dbraw/zinc/79/36/09/345793609.db2.gz YGUKNYCBTZBYLN-BBBLOLIVSA-N 1 0 165.236 0.370 10 30 ACEERO C[C@@H]([NH3+])[C@@H](C)Nc1cc(C#N)ncn1 307085469 345801290 /nfs/dbraw/zinc/80/12/90/345801290.db2.gz XLHPVRAAHAIZET-RNFRBKRXSA-N 1 0 191.238 0.496 10 30 ACEERO Cc1scc(CNC(N)=[NH+]N)c1C 307108149 345814134 /nfs/dbraw/zinc/81/41/34/345814134.db2.gz BCGLLVZMENYZHI-UHFFFAOYSA-N 1 0 198.295 0.643 10 30 ACEERO C=CC[NH2+][C@H]1CCS(=O)(=O)[C@@H]1C 307113791 345817381 /nfs/dbraw/zinc/81/73/81/345817381.db2.gz SAQNWHNFELFMOM-SFYZADRCSA-N 1 0 189.280 0.338 10 30 ACEERO CNC(N[C@@H]1CCC(F)(F)C1)=[NH+]C 307117687 345819657 /nfs/dbraw/zinc/81/96/57/345819657.db2.gz UWFIGRZDMOOGAZ-ZCFIWIBFSA-N 1 0 191.225 0.969 10 30 ACEERO C[C@H]1[NH2+]CCC[C@]1(O)C1(C#N)CC1 307092489 345805896 /nfs/dbraw/zinc/80/58/96/345805896.db2.gz RTYZIYCBRUUIMH-PSASIEDQSA-N 1 0 180.251 0.793 10 30 ACEERO C[C@@H]1[NH2+]CCC[C@]1(O)C1(C#N)CC1 307092491 345805897 /nfs/dbraw/zinc/80/58/97/345805897.db2.gz RTYZIYCBRUUIMH-WCBMZHEXSA-N 1 0 180.251 0.793 10 30 ACEERO C[C@@H]([NH3+])[C@@H](C)Nc1ccnc(C#N)n1 307096690 345807491 /nfs/dbraw/zinc/80/74/91/345807491.db2.gz IBDNKBDTNHFCGP-RNFRBKRXSA-N 1 0 191.238 0.496 10 30 ACEERO CC(C)(C)C(=O)C[n+]1ccncc1 3130234 204019825 /nfs/dbraw/zinc/01/98/25/204019825.db2.gz YPUNVAJIXZJFIU-UHFFFAOYSA-N 1 0 179.243 0.984 10 30 ACEERO C[C@@](O)(CC#N)[C@@H]1CCCC[NH2+]1 307153461 345845850 /nfs/dbraw/zinc/84/58/50/345845850.db2.gz AQCVBJDNAXWZJC-DTWKUNHWSA-N 1 0 168.240 0.793 10 30 ACEERO N/C(=[NH+]\O)N1CC[C@@H]2CCC[C@H]21 307167503 345859557 /nfs/dbraw/zinc/85/95/57/345859557.db2.gz RTUBPDPYVXYTMM-NKWVEPMBSA-N 1 0 169.228 0.565 10 30 ACEERO C#CCn1cncc1[C@H](C)C[NH3+] 307141706 345835283 /nfs/dbraw/zinc/83/52/83/345835283.db2.gz DKDSUGQGPVAABP-MRVPVSSYSA-N 1 0 163.224 0.579 10 30 ACEERO C#C[C@](C)(O)C[C@@H]1CCC[NH2+]1 307144617 345838195 /nfs/dbraw/zinc/83/81/95/345838195.db2.gz IDRMXGPIFDQZAC-IUCAKERBSA-N 1 0 153.225 0.513 10 30 ACEERO N#CC[C@]1(O)[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 307210857 345894230 /nfs/dbraw/zinc/89/42/30/345894230.db2.gz RQVHBWNGBIOSKU-WYCDGMCDSA-N 1 0 178.235 0.259 10 30 ACEERO C#CC[NH2+][C@@H]1CCC(=O)NC1(C)C 307196558 345882018 /nfs/dbraw/zinc/88/20/18/345882018.db2.gz UDYVOCLIUCQKHV-MRVPVSSYSA-N 1 0 180.251 0.266 10 30 ACEERO C[C@@H](C#N)[C@@]1(O)CC[C@@H](C)[NH2+]C1 307222990 345901626 /nfs/dbraw/zinc/90/16/26/345901626.db2.gz ZIBUKXAVIVXFJG-DJLDLDEBSA-N 1 0 168.240 0.649 10 30 ACEERO 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/nfs/dbraw/zinc/93/90/53/345939053.db2.gz NZYCMQSZLJXCIO-WPRPVWTQSA-N 1 0 182.267 0.897 10 30 ACEERO CC(C)(C#N)[C@@](C)(O)[C@@H]1CC[NH2+]C1 307272735 345939086 /nfs/dbraw/zinc/93/90/86/345939086.db2.gz NZYCMQSZLJXCIO-SCZZXKLOSA-N 1 0 182.267 0.897 10 30 ACEERO C#CC(C)(C)NC(=O)/C=C/C[NH3+] 307272353 345939166 /nfs/dbraw/zinc/93/91/66/345939166.db2.gz UADRZXGGUUXOGK-AATRIKPKSA-N 1 0 166.224 0.029 10 30 ACEERO N/C(N[C@H]1C[C@@H]2C[C@@H]2C1)=[NH+]\O 307273145 345939773 /nfs/dbraw/zinc/93/97/73/345939773.db2.gz OHPBAETZMBNRCV-FPFOFBBKSA-N 1 0 155.201 0.078 10 30 ACEERO C=C(C)CCNC1=[NH+]CCN1 307273392 345939789 /nfs/dbraw/zinc/93/97/89/345939789.db2.gz INOQFYDYUYQISA-UHFFFAOYSA-N 1 0 153.229 0.501 10 30 ACEERO C=C1CCC[N@@H+](CC(=O)NC)C1 307301795 345956652 /nfs/dbraw/zinc/95/66/52/345956652.db2.gz UVFOOIHQMLOTJZ-UHFFFAOYSA-N 1 0 168.240 0.384 10 30 ACEERO CC[C@@H](C)NC(=[NH+]C)N(C)C 307302360 345957268 /nfs/dbraw/zinc/95/72/68/345957268.db2.gz YYUYGQFDCJWMLP-SSDOTTSWSA-N 1 0 157.261 0.922 10 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0.827 10 30 ACEERO CC#CC(=O)N1C[C@@H]([NH3+])CC[C@H]1C 575530582 352556992 /nfs/dbraw/zinc/55/69/92/352556992.db2.gz GDOOFTLYVJJDQX-BDAKNGLRSA-N 1 0 180.251 0.348 10 30 ACEERO C[C@@H](C#N)N[C@@H]1C[N@H+](C)C(C)(C)C1 575530850 352558473 /nfs/dbraw/zinc/55/84/73/352558473.db2.gz IBQDVQKCJSJWDB-IUCAKERBSA-N 1 0 181.283 0.971 10 30 ACEERO C[NH2+]CC#Cc1n[nH]cc1C 575536891 352586995 /nfs/dbraw/zinc/58/69/95/352586995.db2.gz XYTCKNVZJADIQE-UHFFFAOYSA-N 1 0 149.197 0.289 10 30 ACEERO C[C@]12C[NH2+]C[C@]1(C)CN(CC#N)C2 575537233 352588804 /nfs/dbraw/zinc/58/88/04/352588804.db2.gz CWBNBSFZPRSYQF-NXEZZACHSA-N 1 0 179.267 0.441 10 30 ACEERO COCC#CCN1CCC([NH3+])CC1 575540725 352605259 /nfs/dbraw/zinc/60/52/59/352605259.db2.gz ZSSZZCDREWJBDU-UHFFFAOYSA-N 1 0 182.267 0.059 10 30 ACEERO CC#CC(=O)N[C@H]1CC[NH2+][C@@H]1CC 575560163 352675234 /nfs/dbraw/zinc/67/52/34/352675234.db2.gz SMNLJVPXIVJOGC-BDAKNGLRSA-N 1 0 180.251 0.266 10 30 ACEERO C=C(C)C[NH2+][C@@H]1CNOC1 575565565 352702220 /nfs/dbraw/zinc/70/22/20/352702220.db2.gz CEVKKVFLEBKOPN-SSDOTTSWSA-N 1 0 142.202 0.056 10 30 ACEERO N#CC1([C@H]2CC[C@H]2O)CC[NH2+]CC1 575577268 352760583 /nfs/dbraw/zinc/76/05/83/352760583.db2.gz LXCNOHZNYDXRJY-DTWKUNHWSA-N 1 0 180.251 0.651 10 30 ACEERO SCC[N@@H+]1CC[C@@H]2COC[C@H]2C1 575585125 352801040 /nfs/dbraw/zinc/80/10/40/352801040.db2.gz AYXBPBWWEVVLLD-RKDXNWHRSA-N 1 0 187.308 0.885 10 30 ACEERO C[C@@H]1C[C@@H]([NH3+])CN1CC1(C#N)CC1 575588454 352817621 /nfs/dbraw/zinc/81/76/21/352817621.db2.gz BMPNLIHNHSVMQG-RKDXNWHRSA-N 1 0 179.267 0.712 10 30 ACEERO CC#CC[C@@]1(O)CC[NH2+]C[C@@H]1C 575590276 352826898 /nfs/dbraw/zinc/82/68/98/352826898.db2.gz SQCBCMSWVPTUCE-VHSXEESVSA-N 1 0 167.252 0.760 10 30 ACEERO COCC#CC[C@@]1([NH3+])CCO[C@@H]1C 575591476 352833144 /nfs/dbraw/zinc/83/31/44/352833144.db2.gz KXPFOWBAWFIUFJ-NXEZZACHSA-N 1 0 183.251 0.533 10 30 ACEERO C/C=C/C(=O)C[C@H](C)[NH3+] 575591791 352833988 /nfs/dbraw/zinc/83/39/88/352833988.db2.gz VIFVNENJHJWDPZ-YUDCMIJISA-N 1 0 127.187 0.869 10 30 ACEERO CC[C@H](C#N)N1C[C@H]([NH3+])C[C@@H]1C 575592021 352835640 /nfs/dbraw/zinc/83/56/40/352835640.db2.gz WSJSEMHYJUTSGT-DJLDLDEBSA-N 1 0 167.256 0.710 10 30 ACEERO CCC[C@H]([NH3+])C#Cc1cn[nH]n1 575592539 352839472 /nfs/dbraw/zinc/83/94/72/352839472.db2.gz VRSWMDRPMSEHQC-ZETCQYMHSA-N 1 0 164.212 0.284 10 30 ACEERO CC(C)[NH2+]CC#Cc1cnnn1C 575594196 352848110 /nfs/dbraw/zinc/84/81/10/352848110.db2.gz DNKVRXMBLRURLC-UHFFFAOYSA-N 1 0 178.239 0.165 10 30 ACEERO C[C@H](O)CC[N@@H+]1CC[C@](C)(C#N)C1 595844861 352922857 /nfs/dbraw/zinc/92/28/57/352922857.db2.gz WKZMXWKJRQMDHL-VHSXEESVSA-N 1 0 182.267 0.993 10 30 ACEERO C[C@H](O)CC[N@@H+]1CC[C@@](C)(C#N)C1 595844860 352922883 /nfs/dbraw/zinc/92/28/83/352922883.db2.gz WKZMXWKJRQMDHL-UWVGGRQHSA-N 1 0 182.267 0.993 10 30 ACEERO N#Cc1ccc(C[NH2+]CC2COC2)o1 527819595 268231842 /nfs/dbraw/zinc/23/18/42/268231842.db2.gz XKYPJSFAPXQVGI-UHFFFAOYSA-N 1 0 192.218 0.887 10 30 ACEERO N#Cc1ccncc1OC1C[NH2+]C1 135907804 268301146 /nfs/dbraw/zinc/30/11/46/268301146.db2.gz QEFHORQBHQKILK-UHFFFAOYSA-N 1 0 175.191 0.304 10 30 ACEERO C[C@H]1C/C(=N\O)[C@H](C)C[NH2+]1 13471801 325597386 /nfs/dbraw/zinc/59/73/86/325597386.db2.gz KGBNPUJGRLUWIP-AGDATLSGSA-N 1 0 142.202 0.835 10 30 ACEERO C[C@@H]1C/C(=N\O)[C@H](C)C[NH2+]1 13471799 325597441 /nfs/dbraw/zinc/59/74/41/325597441.db2.gz KGBNPUJGRLUWIP-ACHQGBPLSA-N 1 0 142.202 0.835 10 30 ACEERO [NH3+][C@@H](CS)CCS 146264442 325624322 /nfs/dbraw/zinc/62/43/22/325624322.db2.gz VGLCUHJZKWYDPC-SCSAIBSYSA-N 1 0 137.273 0.563 10 30 ACEERO C[NH2+]C1CN(c2ccc(C#N)cn2)C1 306960389 325640012 /nfs/dbraw/zinc/64/00/12/325640012.db2.gz ZABPLFSFXNVJQO-UHFFFAOYSA-N 1 0 188.234 0.361 10 30 ACEERO N#C[C@H]1CC[C@H]([NH2+]CC2COC2)C1 527532538 325647073 /nfs/dbraw/zinc/64/70/73/325647073.db2.gz IYTLCCVIBGNRNY-WPRPVWTQSA-N 1 0 180.251 0.915 10 30 ACEERO N#C[C@H]1CC[C@@H]([NH2+]CC2COC2)C1 527532534 325647098 /nfs/dbraw/zinc/64/70/98/325647098.db2.gz IYTLCCVIBGNRNY-WCBMZHEXSA-N 1 0 180.251 0.915 10 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AGCFCASEZOEYBD-UHFFFAOYSA-N 1 0 193.268 0.057 10 30 ACEERO C[NH+](C)CC#CCN1CCCC1=O 3642651 342983362 /nfs/dbraw/zinc/98/33/62/342983362.db2.gz VFCXPAQOWQSKLL-UHFFFAOYSA-N 1 0 180.251 0.174 10 30 ACEERO CC/C(=N/O)C(C)(C)[NH3+] 5295042 343000637 /nfs/dbraw/zinc/00/06/37/343000637.db2.gz BFYMRSXJMMPOHU-YVMONPNESA-N 1 0 130.191 0.964 10 30 ACEERO CC[C@@H](O)C[NH2+]CCS 5887835 343009057 /nfs/dbraw/zinc/00/90/57/343009057.db2.gz SCMMJWQSGDGHIM-ZCFIWIBFSA-N 1 0 149.259 0.277 10 30 ACEERO C[NH2+]C(C)(C)/C=N/O 6857268 343016919 /nfs/dbraw/zinc/01/69/19/343016919.db2.gz CDDBRNRXWXBUBY-QPJJXVBHSA-N 1 0 116.164 0.444 10 30 ACEERO CN(C)C1(C#N)CC[NH+](C)CC1 11728779 343023918 /nfs/dbraw/zinc/02/39/18/343023918.db2.gz SNFUBMBQMBZPEW-UHFFFAOYSA-N 1 0 167.256 0.536 10 30 ACEERO C[C@H]([NH3+])C(=O)Nc1ccccc1C#N 11958207 343027606 /nfs/dbraw/zinc/02/76/06/343027606.db2.gz CLGBZQNPASOSEK-ZETCQYMHSA-N 1 0 189.218 0.844 10 30 ACEERO CC(C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N 13522805 343035584 /nfs/dbraw/zinc/03/55/84/343035584.db2.gz CHAWYGKIDMHIDF-IUCAKERBSA-N 1 0 195.266 0.484 10 30 ACEERO CCCCN/C(N)=[NH+]/O 13536006 343035756 /nfs/dbraw/zinc/03/57/56/343035756.db2.gz ULDDTFAPYWLDGF-UHFFFAOYSA-N 1 0 131.179 0.080 10 30 in-vivo ACEERO Cc1ccc(NC(=[NH2+])NO)cc1 13558692 343036439 /nfs/dbraw/zinc/03/64/39/343036439.db2.gz WANFTHQFOSRGDI-UHFFFAOYSA-N 1 0 165.196 0.920 10 30 ACEERO C[C@H]1CCC(=O)N1CC#CC[NH+](C)C 13823294 343037781 /nfs/dbraw/zinc/03/77/81/343037781.db2.gz YYUALTZHLJSXFR-JTQLQIEISA-N 1 0 194.278 0.562 10 30 in-vitro ACEERO CNC(N=N)Nc1ccccc1 17023479 343045593 /nfs/dbraw/zinc/04/55/93/343045593.db2.gz ZFTUJYCWEWJUBD-UHFFFAOYSA-N 1 0 164.212 0.357 10 30 in-vitro ACEERO C#CC(C)(C)OCC[NH+](C)C 17620914 343047396 /nfs/dbraw/zinc/04/73/96/343047396.db2.gz ZXLMEJJUAZATLO-UHFFFAOYSA-N 1 0 155.241 0.976 10 30 ACEERO C[C@H]1C(=O)CN/[N+]1=C\c1ccccc1 18046707 343047987 /nfs/dbraw/zinc/04/79/87/343047987.db2.gz QPLBYIZNXIENKC-LMRAXHDRSA-N 1 0 189.238 0.594 10 30 ACEERO CCCC[N@H+](C)C/C(N)=N/O 19503637 343056611 /nfs/dbraw/zinc/05/66/11/343056611.db2.gz JKFNBPHAICKTIL-UHFFFAOYSA-N 1 0 159.233 0.465 10 30 ACEERO CN(CC[NH3+])c1ccc(C#N)cc1 20239836 343069933 /nfs/dbraw/zinc/06/99/33/343069933.db2.gz FJNCDGJLHGOBJM-UHFFFAOYSA-N 1 0 175.235 0.953 10 30 ACEERO O=C[C@@]12CCC[N@H+](CC1)C2 26895332 343090691 /nfs/dbraw/zinc/09/06/91/343090691.db2.gz AZBLBPGNJYNYEC-QMMMGPOBSA-N 1 0 139.198 0.671 10 30 ACEERO C[NH+](C)CC#C[C@@H]1CCC[NH2+]1 26944495 343090781 /nfs/dbraw/zinc/09/07/81/343090781.db2.gz ZPVLKRWFLXAUJC-VIFPVBQESA-N 1 0 152.241 0.303 10 30 ACEERO Cc1ccc(CNC(=[NH2+])NO)cc1 29314114 343092301 /nfs/dbraw/zinc/09/23/01/343092301.db2.gz VWAFTKCOIJZFPJ-UHFFFAOYSA-N 1 0 179.223 0.789 10 30 ACEERO C[C@H](C#N)CN1CC[NH+](C)CC1 31945897 343094602 /nfs/dbraw/zinc/09/46/02/343094602.db2.gz SGIOSYSUUSETBH-SECBINFHSA-N 1 0 167.256 0.393 10 30 ACEERO C#CC[N@H+](C)CC=C 32226502 343101650 /nfs/dbraw/zinc/10/16/50/343101650.db2.gz DJIHOFHSZZCVAX-UHFFFAOYSA-N 1 0 109.172 0.737 10 30 ACEERO C#CC(C)(C)[NH+](C)C 32249878 343101858 /nfs/dbraw/zinc/10/18/58/343101858.db2.gz BSGLGIKDBHPSMZ-UHFFFAOYSA-N 1 0 111.188 0.960 10 30 ACEERO COC(=O)[C@H](C)/[NH+]=C/N(C)C 33794830 343106548 /nfs/dbraw/zinc/10/65/48/343106548.db2.gz NXWQXTNKKBBUNZ-YTDSJMIDSA-N 1 0 158.201 0.138 10 30 ACEERO CN1CC[NH+](CCCS)CC1 34067155 343109242 /nfs/dbraw/zinc/10/92/42/343109242.db2.gz WVKFOTRZWCGTGL-UHFFFAOYSA-N 1 0 174.313 0.554 10 30 ACEERO CN(CCS)CC[NH+](C)C 34067150 343109303 /nfs/dbraw/zinc/10/93/03/343109303.db2.gz RLXICVJYLYJNTR-UHFFFAOYSA-N 1 0 162.302 0.410 10 30 in-vitro ACEERO C[N@@H+](CC#Cc1ccccc1)CCO 34169234 343112463 /nfs/dbraw/zinc/11/24/63/343112463.db2.gz MEWRSNNJPAEXHE-UHFFFAOYSA-N 1 0 189.258 0.962 10 30 ACEERO C[NH+](C)C1CCN(CC#N)CC1 35247953 343130751 /nfs/dbraw/zinc/13/07/51/343130751.db2.gz DHNFZVDHIQBSPS-UHFFFAOYSA-N 1 0 167.256 0.536 10 30 ACEERO CO[NH+]=C(N)NCc1ccccc1 35034376 343127507 /nfs/dbraw/zinc/12/75/07/343127507.db2.gz DLXLESXHMSIJTD-UHFFFAOYSA-N 1 0 179.223 0.652 10 30 ACEERO C[C@H](C#N)C[N@@H+]1CCC[C@H](CO)C1 35150075 343128822 /nfs/dbraw/zinc/12/88/22/343128822.db2.gz NWUVMMYSVFWCQK-ZJUUUORDSA-N 1 0 182.267 0.850 10 30 ACEERO C[NH+](C)C1CCN(CCC#N)CC1 35247955 343130656 /nfs/dbraw/zinc/13/06/56/343130656.db2.gz WJZDNLZJXQNWHQ-UHFFFAOYSA-N 1 0 181.283 0.926 10 30 ACEERO CC[C@H](CC#N)[NH2+]CCCO 35605022 343134569 /nfs/dbraw/zinc/13/45/69/343134569.db2.gz FVSRRVKYCYPQRR-MRVPVSSYSA-N 1 0 156.229 0.651 10 30 ACEERO CC[C@@H](CC#N)[NH2+]CCCO 35605019 343134844 /nfs/dbraw/zinc/13/48/44/343134844.db2.gz FVSRRVKYCYPQRR-QMMMGPOBSA-N 1 0 156.229 0.651 10 30 ACEERO NC(=[NH2+])Nc1ccc(Cl)nc1 35784177 343139226 /nfs/dbraw/zinc/13/92/26/343139226.db2.gz ZFUFLNWIXPQIJT-UHFFFAOYSA-N 1 0 170.603 0.640 10 30 ACEERO CC(C)[NH+]1CCN(C[C@@H]2CO2)CC1 36171008 343141127 /nfs/dbraw/zinc/14/11/27/343141127.db2.gz XASVZAJRMFOFEY-SNVBAGLBSA-N 1 0 184.283 0.411 10 30 ACEERO CN(CCC#N)C1CC[NH2+]CC1 36301727 343143445 /nfs/dbraw/zinc/14/34/45/343143445.db2.gz 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C#CCNC(=O)C1(C)CC[NH2+]CC1 62839662 343383115 /nfs/dbraw/zinc/38/31/15/343383115.db2.gz UYHMWDUEMOITCH-UHFFFAOYSA-N 1 0 180.251 0.126 10 30 ACEERO CC1(C(=O)NCC#N)CC[NH2+]CC1 62841223 343383231 /nfs/dbraw/zinc/38/32/31/343383231.db2.gz HCTJHKVBEFFOLP-UHFFFAOYSA-N 1 0 181.239 0.016 10 30 ACEERO C#CC(=O)NC[C@@H]([NH3+])c1ccccc1 62838030 343383329 /nfs/dbraw/zinc/38/33/29/343383329.db2.gz MQMFERNTOLHNCK-SNVBAGLBSA-N 1 0 188.230 0.436 10 30 ACEERO C[C@@]1(C(=O)NCC#N)CCC[NH2+]C1 62859609 343383581 /nfs/dbraw/zinc/38/35/81/343383581.db2.gz MVHNYJVIXBMXMP-SECBINFHSA-N 1 0 181.239 0.016 10 30 ACEERO C[C@@]1(C(=O)NCCC#N)CCC[NH2+]C1 62853363 343383608 /nfs/dbraw/zinc/38/36/08/343383608.db2.gz PZIDLOXRYQTCFI-SNVBAGLBSA-N 1 0 195.266 0.406 10 30 ACEERO C[C@]1(C(=O)NCC#N)CCC[NH2+]C1 62859608 343383614 /nfs/dbraw/zinc/38/36/14/343383614.db2.gz MVHNYJVIXBMXMP-VIFPVBQESA-N 1 0 181.239 0.016 10 30 ACEERO C#CCNC(=O)[C@]1(CC)CCC[NH2+]C1 62852889 343383744 /nfs/dbraw/zinc/38/37/44/343383744.db2.gz 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/nfs/dbraw/zinc/38/95/30/343389530.db2.gz ZOKWZAADGDAMIH-LLVKDONJSA-N 1 0 194.278 0.026 10 30 ACEERO CNC(=[NH+]N)c1ccc(F)c(C)c1 63058790 343399311 /nfs/dbraw/zinc/39/93/11/343399311.db2.gz ZEVNVNRTYUBTJO-UHFFFAOYSA-N 1 0 181.214 0.974 10 30 ACEERO CC1(C)CCC[N@@H+]1C/C(N)=N/O 63067358 343400401 /nfs/dbraw/zinc/40/04/01/343400401.db2.gz SGOISWWLFGTVSZ-UHFFFAOYSA-N 1 0 171.244 0.607 10 30 ACEERO C[C@H](/C(N)=N/O)[N@@H+]1CCCC1(C)C 63067375 343400407 /nfs/dbraw/zinc/40/04/07/343400407.db2.gz BJVINIFJFRXKLN-SSDOTTSWSA-N 1 0 185.271 0.996 10 30 ACEERO C[C@@H](/C(N)=N/O)[N@@H+]1CCCC1(C)C 63067374 343400656 /nfs/dbraw/zinc/40/06/56/343400656.db2.gz BJVINIFJFRXKLN-ZETCQYMHSA-N 1 0 185.271 0.996 10 30 ACEERO C#CCC1(O)CC[NH+](CC)CC1 63076755 343400928 /nfs/dbraw/zinc/40/09/28/343400928.db2.gz OUHLUTPGGHHRNL-UHFFFAOYSA-N 1 0 167.252 0.857 10 30 ACEERO CC1(C)CCCN1/C(N)=[NH+]/O 63075118 343401053 /nfs/dbraw/zinc/40/10/53/343401053.db2.gz LMIYYEPGJVBRMA-UHFFFAOYSA-N 1 0 157.217 0.565 10 30 ACEERO 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/nfs/dbraw/zinc/40/18/82/343401882.db2.gz HLPCUPWBZNXCGX-IUCAKERBSA-N 1 0 197.282 0.874 10 30 ACEERO CCC[C@@H]([NH3+])C(=O)N(C)[C@@H](C)CC#N 63093372 343401933 /nfs/dbraw/zinc/40/19/33/343401933.db2.gz HLPCUPWBZNXCGX-DTWKUNHWSA-N 1 0 197.282 0.874 10 30 ACEERO CCC[C@H]([NH3+])C(=O)N(C)[C@H](C)CC#N 63093374 343402034 /nfs/dbraw/zinc/40/20/34/343402034.db2.gz HLPCUPWBZNXCGX-BDAKNGLRSA-N 1 0 197.282 0.874 10 30 ACEERO CCC[C@@H]([NH3+])C(=O)N(C)[C@H](C)CC#N 63093376 343402049 /nfs/dbraw/zinc/40/20/49/343402049.db2.gz HLPCUPWBZNXCGX-RKDXNWHRSA-N 1 0 197.282 0.874 10 30 ACEERO C[NH2+][C@H](C)C(=O)N(C)[C@@H](C)CC#N 63093447 343402080 /nfs/dbraw/zinc/40/20/80/343402080.db2.gz ADNUVTCDTWPYCI-JGVFFNPUSA-N 1 0 183.255 0.355 10 30 ACEERO C[C@H](CC#N)N(C)C(N)=[NH2+] 63096412 343402251 /nfs/dbraw/zinc/40/22/51/343402251.db2.gz XJDQMXOAAXIVQF-RXMQYKEDSA-N 1 0 140.190 0.114 10 30 ACEERO C[C@@H](CC#N)N(C)C(N)=[NH2+] 63096410 343402308 /nfs/dbraw/zinc/40/23/08/343402308.db2.gz 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/nfs/dbraw/zinc/40/54/59/343405459.db2.gz JEZJLNXNGLGLCW-DTWKUNHWSA-N 1 0 180.251 0.348 10 30 ACEERO C#CC(=O)N1CCCC[C@@H]1[C@@H](C)[NH3+] 63193303 343405616 /nfs/dbraw/zinc/40/56/16/343405616.db2.gz JEZJLNXNGLGLCW-RKDXNWHRSA-N 1 0 180.251 0.348 10 30 ACEERO C[C@@H]([NH3+])[C@@H]1CCCCN1CC#N 63195907 343405909 /nfs/dbraw/zinc/40/59/09/343405909.db2.gz DHKNWYCVSJPQDK-BDAKNGLRSA-N 1 0 167.256 0.712 10 30 ACEERO C#CC(=O)N[C@H]1CCCCC[C@H]1[NH3+] 63211685 343405974 /nfs/dbraw/zinc/40/59/74/343405974.db2.gz YCORULNVRXTMPH-BDAKNGLRSA-N 1 0 180.251 0.396 10 30 ACEERO C#CCN1CCCC[C@@H]1[C@@H](C)[NH3+] 63195783 343406049 /nfs/dbraw/zinc/40/60/49/343406049.db2.gz ZWNUEMQWPHZKOW-NXEZZACHSA-N 1 0 166.268 0.821 10 30 ACEERO C#CC(=O)N[C@H]1CCCCC[C@@H]1[NH3+] 63211682 343406076 /nfs/dbraw/zinc/40/60/76/343406076.db2.gz YCORULNVRXTMPH-IUCAKERBSA-N 1 0 180.251 0.396 10 30 ACEERO C#CCN1CCCC[C@H]1[C@@H](C)[NH3+] 63195781 343406151 /nfs/dbraw/zinc/40/61/51/343406151.db2.gz ZWNUEMQWPHZKOW-ZJUUUORDSA-N 1 0 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0 166.268 0.679 10 30 ACEERO C=CCN1CC[C@H](C)[C@@H]([NH3+])C1 69720049 343436264 /nfs/dbraw/zinc/43/62/64/343436264.db2.gz FAVGVGNNGKOADX-IUCAKERBSA-N 1 0 154.257 0.842 10 30 ACEERO CC[C@H](C#N)N1CC[C@H](C)[C@H]([NH3+])C1 69719995 343436271 /nfs/dbraw/zinc/43/62/71/343436271.db2.gz CVVQVRKIZGVOGI-IVZWLZJFSA-N 1 0 181.283 0.958 10 30 ACEERO C[C@@H](C#N)CN1CC[C@@H](C)[C@@H]([NH3+])C1 69719870 343436275 /nfs/dbraw/zinc/43/62/75/343436275.db2.gz DSPYUYZUCWPLJE-AEJSXWLSSA-N 1 0 181.283 0.815 10 30 ACEERO C=CCC(=O)N1CC[C@@H](C)[C@@H]([NH3+])C1 69719397 343436334 /nfs/dbraw/zinc/43/63/34/343436334.db2.gz GZDVTEQVKWJYJK-BDAKNGLRSA-N 1 0 182.267 0.758 10 30 ACEERO C=CCN1CC[C@@H](C)[C@@H]([NH3+])C1 69720048 343436335 /nfs/dbraw/zinc/43/63/35/343436335.db2.gz FAVGVGNNGKOADX-BDAKNGLRSA-N 1 0 154.257 0.842 10 30 ACEERO CC#CCN1CC[C@@H](C)[C@H]([NH3+])C1 69720087 343436379 /nfs/dbraw/zinc/43/63/79/343436379.db2.gz HFJOLXHZNOSCEY-NXEZZACHSA-N 1 0 166.268 0.679 10 30 ACEERO 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/nfs/dbraw/zinc/82/47/79/343824779.db2.gz DTZJKUJEDIMVIE-VIFPVBQESA-N 1 0 189.218 0.371 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)Nc1ccncc1 128102346 343824788 /nfs/dbraw/zinc/82/47/88/343824788.db2.gz RKTHQGSTDWLQCP-SECBINFHSA-N 1 0 191.234 0.924 10 30 ACEERO C=CC[C@@H]([NH3+])c1nnc(C)[nH]1 128107112 343824794 /nfs/dbraw/zinc/82/47/94/343824794.db2.gz RGUYWWUZNVWSPK-ZCFIWIBFSA-N 1 0 152.201 0.689 10 30 ACEERO COC1(C(N)=[NH+]N)CCCC1 128932122 343840561 /nfs/dbraw/zinc/84/05/61/343840561.db2.gz QBRWRQDGNWCZSJ-UHFFFAOYSA-N 1 0 157.217 0.177 10 30 ACEERO C=CC[C@@H]([NH3+])c1nncn1C 128127920 343825099 /nfs/dbraw/zinc/82/50/99/343825099.db2.gz BZMHUCXMVTWQOH-ZCFIWIBFSA-N 1 0 152.201 0.391 10 30 ACEERO C#CC[C@H]([NH3+])c1nncn1C(C)C 128130398 343825111 /nfs/dbraw/zinc/82/51/11/343825111.db2.gz VCUOCNDDLYXUKR-QMMMGPOBSA-N 1 0 178.239 0.882 10 30 ACEERO C=CC[C@H]([NH3+])c1nncn1C 128128118 343825154 /nfs/dbraw/zinc/82/51/54/343825154.db2.gz BZMHUCXMVTWQOH-LURJTMIESA-N 1 0 152.201 0.391 10 30 ACEERO C#CC[C@@H]([NH3+])c1nnc(C2CC2)[nH]1 128114721 343825223 /nfs/dbraw/zinc/82/52/23/343825223.db2.gz RQWGAPLGIODZIS-SSDOTTSWSA-N 1 0 176.223 0.705 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)Nc1ncccn1 128138074 343825238 /nfs/dbraw/zinc/82/52/38/343825238.db2.gz UMOKIHVUCHXOSX-ZETCQYMHSA-N 1 0 192.222 0.319 10 30 ACEERO C#CC[C@@H]([NH3+])c1nncn1C(C)C 128130185 343825270 /nfs/dbraw/zinc/82/52/70/343825270.db2.gz VCUOCNDDLYXUKR-MRVPVSSYSA-N 1 0 178.239 0.882 10 30 ACEERO C#CC[C@H]([NH3+])c1nnc(C)n1CC 128122267 343825305 /nfs/dbraw/zinc/82/53/05/343825305.db2.gz DFWRGHNGHJDVCW-QMMMGPOBSA-N 1 0 178.239 0.630 10 30 ACEERO C#CC[C@@H]([NH3+])c1nncn1C1CC1 128131305 343825315 /nfs/dbraw/zinc/82/53/15/343825315.db2.gz BATUZBMATGJCAU-MRVPVSSYSA-N 1 0 176.223 0.636 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)Nc1nncs1 128153645 343825968 /nfs/dbraw/zinc/82/59/68/343825968.db2.gz RDLIBDXXCJBBHM-RXMQYKEDSA-N 1 0 198.251 0.380 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)Nc1nncs1 128153421 343825978 /nfs/dbraw/zinc/82/59/78/343825978.db2.gz RDLIBDXXCJBBHM-YFKPBYRVSA-N 1 0 198.251 0.380 10 30 ACEERO CNC(N[C@@H]1CC[C@H](C)C1)=[NH+]N 128250245 343826860 /nfs/dbraw/zinc/82/68/60/343826860.db2.gz FWINIHYHKHGAAQ-NKWVEPMBSA-N 1 0 170.260 0.214 10 30 ACEERO CC#CC[NH2+]C(C)(C)[C@@H](C)O 128250492 343826867 /nfs/dbraw/zinc/82/68/67/343826867.db2.gz XTCNHODUPHCRHP-MRVPVSSYSA-N 1 0 155.241 0.759 10 30 ACEERO CCNC(N[C@@H]1CC[C@H](C)C1)=[NH+]N 128246806 343826940 /nfs/dbraw/zinc/82/69/40/343826940.db2.gz NUBLJDQEEJYLET-JGVFFNPUSA-N 1 0 184.287 0.604 10 30 ACEERO CNC(N[C@@H]1CC[C@@H](C)C1)=[NH+]N 128250020 343826968 /nfs/dbraw/zinc/82/69/68/343826968.db2.gz FWINIHYHKHGAAQ-RNFRBKRXSA-N 1 0 170.260 0.214 10 30 ACEERO CCNC(N[C@@H]1CC[C@@H](C)C1)=[NH+]N 128247258 343827154 /nfs/dbraw/zinc/82/71/54/343827154.db2.gz NUBLJDQEEJYLET-HTQZYQBOSA-N 1 0 184.287 0.604 10 30 ACEERO CC1(C)CC[C@H](NC(N)=[NH+]N)C1 128253263 343827519 /nfs/dbraw/zinc/82/75/19/343827519.db2.gz CRLUPEGFCQIPPR-LURJTMIESA-N 1 0 170.260 0.343 10 30 ACEERO CNC(N[C@@H]1CCC(C)(C)C1)=[NH+]N 128255298 343827530 /nfs/dbraw/zinc/82/75/30/343827530.db2.gz DOFQZMMLPFWMFD-SSDOTTSWSA-N 1 0 184.287 0.604 10 30 ACEERO CC#CC[NH2+]C(C)(C)[C@H](C)O 128250771 343827740 /nfs/dbraw/zinc/82/77/40/343827740.db2.gz XTCNHODUPHCRHP-QMMMGPOBSA-N 1 0 155.241 0.759 10 30 ACEERO C[C@@H](CO)C[N@H+](C)[C@H](C)CC#N 128304787 343828553 /nfs/dbraw/zinc/82/85/53/343828553.db2.gz DFLCXCWEJLPLOU-RKDXNWHRSA-N 1 0 170.256 0.849 10 30 ACEERO C[C@@H](CC#N)[N@@H+](C)C[C@@H](C)CO 128304576 343828709 /nfs/dbraw/zinc/82/87/09/343828709.db2.gz DFLCXCWEJLPLOU-BDAKNGLRSA-N 1 0 170.256 0.849 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)Nc1ccn(C)n1 128357638 343829359 /nfs/dbraw/zinc/82/93/59/343829359.db2.gz UYUSJYQTEOCIJI-ZETCQYMHSA-N 1 0 194.238 0.262 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)Nc1ccn(C)n1 128357430 343829589 /nfs/dbraw/zinc/82/95/89/343829589.db2.gz UYUSJYQTEOCIJI-SSDOTTSWSA-N 1 0 194.238 0.262 10 30 ACEERO C=CC[C@H]([NH3+])c1ccnn1C 128406570 343830569 /nfs/dbraw/zinc/83/05/69/343830569.db2.gz ZFQNQETUVYGGDX-ZETCQYMHSA-N 1 0 151.213 0.996 10 30 ACEERO C=CC[C@@H]([NH3+])c1ccnn1C 128406339 343830748 /nfs/dbraw/zinc/83/07/48/343830748.db2.gz ZFQNQETUVYGGDX-SSDOTTSWSA-N 1 0 151.213 0.996 10 30 ACEERO C#CC[C@H]([NH3+])CC=C 128435806 343831091 /nfs/dbraw/zinc/83/10/91/343831091.db2.gz KXOFRYQXFVHHII-ZETCQYMHSA-N 1 0 109.172 0.913 10 30 ACEERO CC#CC[N@H+](C)CC[C@H](C)O 128423330 343831167 /nfs/dbraw/zinc/83/11/67/343831167.db2.gz NZVRRZYWMMYSNR-VIFPVBQESA-N 1 0 155.241 0.712 10 30 ACEERO CC#CC[N@H+](C)CC[C@@H](C)O 128423090 343831177 /nfs/dbraw/zinc/83/11/77/343831177.db2.gz NZVRRZYWMMYSNR-SECBINFHSA-N 1 0 155.241 0.712 10 30 ACEERO C#C[C@H]([NH3+])C[C@@H](C)OC 128433362 343831221 /nfs/dbraw/zinc/83/12/21/343831221.db2.gz FPJQNADVSVBOQO-RQJHMYQMSA-N 1 0 127.187 0.372 10 30 ACEERO C#C[C@H]([NH3+])C[C@H](C)OC 128433123 343831363 /nfs/dbraw/zinc/83/13/63/343831363.db2.gz FPJQNADVSVBOQO-BQBZGAKWSA-N 1 0 127.187 0.372 10 30 ACEERO C#CC[C@@H]([NH3+])CC=C 128435611 343831456 /nfs/dbraw/zinc/83/14/56/343831456.db2.gz KXOFRYQXFVHHII-SSDOTTSWSA-N 1 0 109.172 0.913 10 30 ACEERO C#C[C@@H]([NH3+])C[C@H](C)OC 128432634 343831512 /nfs/dbraw/zinc/83/15/12/343831512.db2.gz FPJQNADVSVBOQO-NKWVEPMBSA-N 1 0 127.187 0.372 10 30 ACEERO C#C[C@@H]([NH3+])C[C@@H](C)OC 128432879 343831547 /nfs/dbraw/zinc/83/15/47/343831547.db2.gz FPJQNADVSVBOQO-RNFRBKRXSA-N 1 0 127.187 0.372 10 30 ACEERO C#CC[N@H+](CC)CCCO 128487693 343832493 /nfs/dbraw/zinc/83/24/93/343832493.db2.gz GPVDCRHUQGQCID-UHFFFAOYSA-N 1 0 141.214 0.324 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N1CC[C@@H](C)C1 128518775 343833259 /nfs/dbraw/zinc/83/32/59/343833259.db2.gz ALAPQWUJNLRIND-BDAKNGLRSA-N 1 0 180.251 0.205 10 30 ACEERO C#CC[C@H](C)NC(=O)[C@H]1CCC[NH2+]1 128527884 343833318 /nfs/dbraw/zinc/83/33/18/343833318.db2.gz BNGREUTXQKYSJW-DTWKUNHWSA-N 1 0 180.251 0.266 10 30 ACEERO C#CC[C@@H](C)NC(=O)[C@@H]1CCC[NH2+]1 128527632 343833432 /nfs/dbraw/zinc/83/34/32/343833432.db2.gz BNGREUTXQKYSJW-BDAKNGLRSA-N 1 0 180.251 0.266 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N1CC[C@H](C)C1 128518554 343833439 /nfs/dbraw/zinc/83/34/39/343833439.db2.gz ALAPQWUJNLRIND-DTWKUNHWSA-N 1 0 180.251 0.205 10 30 ACEERO C#CC[C@H](C)NC(=O)[C@@H]1CCC[NH2+]1 128527438 343833553 /nfs/dbraw/zinc/83/35/53/343833553.db2.gz BNGREUTXQKYSJW-IUCAKERBSA-N 1 0 180.251 0.266 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N1CC[C@@H](C)C1 128518347 343833578 /nfs/dbraw/zinc/83/35/78/343833578.db2.gz ALAPQWUJNLRIND-RKDXNWHRSA-N 1 0 180.251 0.205 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N1CC[C@H](C)C1 128519013 343833594 /nfs/dbraw/zinc/83/35/94/343833594.db2.gz ALAPQWUJNLRIND-IUCAKERBSA-N 1 0 180.251 0.205 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)Nc1ccnn1C 128621684 343834643 /nfs/dbraw/zinc/83/46/43/343834643.db2.gz SCXDPHVLYPLAPC-ZETCQYMHSA-N 1 0 194.238 0.262 10 30 ACEERO C=CC[C@H]([NH3+])c1cnnn1C 128619073 343834727 /nfs/dbraw/zinc/83/47/27/343834727.db2.gz JWMGRMBGZCWCPO-LURJTMIESA-N 1 0 152.201 0.391 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)Nc1ccnn1C 128621473 343834814 /nfs/dbraw/zinc/83/48/14/343834814.db2.gz SCXDPHVLYPLAPC-SSDOTTSWSA-N 1 0 194.238 0.262 10 30 ACEERO C=CC[C@@H]([NH3+])c1cnnn1C 128618885 343834975 /nfs/dbraw/zinc/83/49/75/343834975.db2.gz JWMGRMBGZCWCPO-ZCFIWIBFSA-N 1 0 152.201 0.391 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N[C@H]1CC1(C)C 128642557 343835536 /nfs/dbraw/zinc/83/55/36/343835536.db2.gz FWKIJKLKAKNATP-YUMQZZPRSA-N 1 0 180.251 0.252 10 30 ACEERO CCCn1nncc1C#C[C@@H](C)[NH3+] 128672327 343835315 /nfs/dbraw/zinc/83/53/15/343835315.db2.gz HEDDESGGUZMUNR-MRVPVSSYSA-N 1 0 178.239 0.387 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N[C@@H]1CC1(C)C 128642783 343835344 /nfs/dbraw/zinc/83/53/44/343835344.db2.gz FWKIJKLKAKNATP-JGVFFNPUSA-N 1 0 180.251 0.252 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N[C@@H]1CC1(C)C 128642317 343835356 /nfs/dbraw/zinc/83/53/56/343835356.db2.gz FWKIJKLKAKNATP-HTQZYQBOSA-N 1 0 180.251 0.252 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N[C@H]1CC1(C)C 128642106 343835420 /nfs/dbraw/zinc/83/54/20/343835420.db2.gz FWKIJKLKAKNATP-SFYZADRCSA-N 1 0 180.251 0.252 10 30 ACEERO CCCn1nncc1C#C[C@H](C)[NH3+] 128672534 343835449 /nfs/dbraw/zinc/83/54/49/343835449.db2.gz HEDDESGGUZMUNR-QMMMGPOBSA-N 1 0 178.239 0.387 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)Nc1ccon1 128721044 343836132 /nfs/dbraw/zinc/83/61/32/343836132.db2.gz XNHLBLJCLYYYBL-LURJTMIESA-N 1 0 181.195 0.517 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)NC1CCC1 128680853 343836310 /nfs/dbraw/zinc/83/63/10/343836310.db2.gz IWRVBKJZVPJWEY-MRVPVSSYSA-N 1 0 166.224 0.006 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)NC1CCC1 128680654 343836364 /nfs/dbraw/zinc/83/63/64/343836364.db2.gz IWRVBKJZVPJWEY-QMMMGPOBSA-N 1 0 166.224 0.006 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)Nc1ccon1 128721271 343836761 /nfs/dbraw/zinc/83/67/61/343836761.db2.gz XNHLBLJCLYYYBL-ZCFIWIBFSA-N 1 0 181.195 0.517 10 30 ACEERO C=CC[C@H]([NH3+])C(=O)Nc1ncc[nH]1 128765321 343837507 /nfs/dbraw/zinc/83/75/07/343837507.db2.gz WEFCMONIZGTKMG-LURJTMIESA-N 1 0 180.211 0.252 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)Nc1cc(C)[nH]n1 128794113 343837568 /nfs/dbraw/zinc/83/75/68/343837568.db2.gz QBRKHNZWSWTFGC-ZETCQYMHSA-N 1 0 192.222 0.007 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)Nc1ncc[nH]1 128765553 343837578 /nfs/dbraw/zinc/83/75/78/343837578.db2.gz WEFCMONIZGTKMG-ZCFIWIBFSA-N 1 0 180.211 0.252 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)Nc1cc(C)[nH]n1 128793847 343837636 /nfs/dbraw/zinc/83/76/36/343837636.db2.gz QBRKHNZWSWTFGC-SSDOTTSWSA-N 1 0 192.222 0.007 10 30 ACEERO O=CC[NH+]1C[C@H]2CCC[C@@H]2C1 132945053 343908107 /nfs/dbraw/zinc/90/81/07/343908107.db2.gz BXMYCYYVBTTWKN-RKDXNWHRSA-N 1 0 153.225 0.917 10 30 ACEERO C#C[C@@H]([NH3+])C1(OC)CCCC1 128841900 343838899 /nfs/dbraw/zinc/83/88/99/343838899.db2.gz BYVVCPHKNZXKIV-MRVPVSSYSA-N 1 0 153.225 0.906 10 30 ACEERO C#C[C@@H]([NH3+])C[C@@H]1CCCCO1 128887235 343839242 /nfs/dbraw/zinc/83/92/42/343839242.db2.gz FDPOHEGILCWPSP-BDAKNGLRSA-N 1 0 153.225 0.906 10 30 ACEERO C#C[C@H]([NH3+])C[C@@H]1CCCCO1 128887019 343839349 /nfs/dbraw/zinc/83/93/49/343839349.db2.gz FDPOHEGILCWPSP-IUCAKERBSA-N 1 0 153.225 0.906 10 30 ACEERO C#C[C@H]([NH3+])C[C@H]1CCCCO1 128887490 343839386 /nfs/dbraw/zinc/83/93/86/343839386.db2.gz FDPOHEGILCWPSP-DTWKUNHWSA-N 1 0 153.225 0.906 10 30 ACEERO C#C[C@@H]([NH3+])C[C@H]1CCCCO1 128887716 343839611 /nfs/dbraw/zinc/83/96/11/343839611.db2.gz FDPOHEGILCWPSP-RKDXNWHRSA-N 1 0 153.225 0.906 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N[C@@H]1CC=CCC1 128938387 343840531 /nfs/dbraw/zinc/84/05/31/343840531.db2.gz XUMWCIBVMGTGHN-ZJUUUORDSA-N 1 0 192.262 0.562 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N[C@@H]1CC=CCC1 128938605 343840576 /nfs/dbraw/zinc/84/05/76/343840576.db2.gz XUMWCIBVMGTGHN-NXEZZACHSA-N 1 0 192.262 0.562 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N[C@H]1CC=CCC1 128938155 343840874 /nfs/dbraw/zinc/84/08/74/343840874.db2.gz XUMWCIBVMGTGHN-VHSXEESVSA-N 1 0 192.262 0.562 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N[C@H]1CC=CCC1 128937898 343840985 /nfs/dbraw/zinc/84/09/85/343840985.db2.gz XUMWCIBVMGTGHN-UWVGGRQHSA-N 1 0 192.262 0.562 10 30 ACEERO C=CCC[NH2+][C@H](C)CNC 128979885 343841776 /nfs/dbraw/zinc/84/17/76/343841776.db2.gz RLCSLCHWIPORGY-MRVPVSSYSA-N 1 0 142.246 0.760 10 30 ACEERO C=CCCC[NH2+]CCNC 128968590 343841928 /nfs/dbraw/zinc/84/19/28/343841928.db2.gz GYGHTCMPPQYCNM-UHFFFAOYSA-N 1 0 142.246 0.762 10 30 ACEERO C=CCC[NH2+][C@@H](C)CNC 128979644 343841952 /nfs/dbraw/zinc/84/19/52/343841952.db2.gz RLCSLCHWIPORGY-QMMMGPOBSA-N 1 0 142.246 0.760 10 30 ACEERO C=CCC[NH2+]CCNC 128968391 343842014 /nfs/dbraw/zinc/84/20/14/343842014.db2.gz ACJKYPLQLRKSMD-UHFFFAOYSA-N 1 0 128.219 0.372 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N1C[C@@H](C)[C@@H](C)C1 128982698 343842065 /nfs/dbraw/zinc/84/20/65/343842065.db2.gz XYOCVKCBFGLFQN-KXUCPTDWSA-N 1 0 194.278 0.451 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N1CCC(C)(C)C1 129027156 343842542 /nfs/dbraw/zinc/84/25/42/343842542.db2.gz YNOALWRCJRQVEC-SECBINFHSA-N 1 0 194.278 0.596 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N1CCC(C)(C)C1 129027356 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0 185.271 0.901 10 30 ACEERO CC1(C)CC[C@H]([NH2+]C/C(N)=N/O)C1 129286004 343847700 /nfs/dbraw/zinc/84/77/00/343847700.db2.gz BJROFAJCHAHBMS-ZETCQYMHSA-N 1 0 185.271 0.901 10 30 ACEERO C#C[C@@H](C)[NH2+]C1(CO)CCC1 129480370 343851022 /nfs/dbraw/zinc/85/10/22/343851022.db2.gz XKANMKYRYRTMMT-MRVPVSSYSA-N 1 0 153.225 0.513 10 30 ACEERO CC#CC[NH2+]C1(CO)CCC1 129478599 343851049 /nfs/dbraw/zinc/85/10/49/343851049.db2.gz BYAWALIILCUSEZ-UHFFFAOYSA-N 1 0 153.225 0.514 10 30 ACEERO C#C[C@H](C)[NH2+]C1(CO)CCC1 129480171 343851514 /nfs/dbraw/zinc/85/15/14/343851514.db2.gz XKANMKYRYRTMMT-QMMMGPOBSA-N 1 0 153.225 0.513 10 30 ACEERO CC(C)(C)[C@H]([NH3+])CC(=O)NO 129545127 343852494 /nfs/dbraw/zinc/85/24/94/343852494.db2.gz QOSDUXOCFWYPOB-RXMQYKEDSA-N 1 0 160.217 0.255 10 30 ACEERO CC(C)(C)[C@@H]([NH3+])CC(=O)NO 129545311 343852528 /nfs/dbraw/zinc/85/25/28/343852528.db2.gz QOSDUXOCFWYPOB-YFKPBYRVSA-N 1 0 160.217 0.255 10 30 ACEERO C#CCN[C@@H]1CC[N@H+](C)[C@H](C)C1 129697233 343855317 /nfs/dbraw/zinc/85/53/17/343855317.db2.gz STYIDNLTMAFVGI-NXEZZACHSA-N 1 0 166.268 0.692 10 30 ACEERO C#CCN[C@H]1CC[N@H+](C)[C@H](C)C1 129697705 343855363 /nfs/dbraw/zinc/85/53/63/343855363.db2.gz STYIDNLTMAFVGI-ZJUUUORDSA-N 1 0 166.268 0.692 10 30 ACEERO C#CCN[C@H]1CC[N@H+](C)[C@@H](C)C1 129697939 343855447 /nfs/dbraw/zinc/85/54/47/343855447.db2.gz STYIDNLTMAFVGI-UWVGGRQHSA-N 1 0 166.268 0.692 10 30 ACEERO CC#CCC(=O)[C@@H](C)C1C[NH2+]C1 129914275 343858789 /nfs/dbraw/zinc/85/87/89/343858789.db2.gz AUDHKCIOFYTUNI-QMMMGPOBSA-N 1 0 165.236 0.824 10 30 ACEERO CC#CCC(=O)[C@H](C)C1C[NH2+]C1 129914500 343858973 /nfs/dbraw/zinc/85/89/73/343858973.db2.gz AUDHKCIOFYTUNI-MRVPVSSYSA-N 1 0 165.236 0.824 10 30 ACEERO C#CCN(C)C(=O)[C@H]1CC[C@H]([NH3+])C1 129974315 343859211 /nfs/dbraw/zinc/85/92/11/343859211.db2.gz XNSDMTPVTSLCJU-IUCAKERBSA-N 1 0 180.251 0.205 10 30 ACEERO C#CCN(C)C(=O)C1([NH3+])CCCC1 129980327 343859226 /nfs/dbraw/zinc/85/92/26/343859226.db2.gz GZMDXANNEMXMEK-UHFFFAOYSA-N 1 0 180.251 0.350 10 30 ACEERO C#CCN(C)C(=O)[C@H]1CC[C@@H]([NH3+])C1 129974762 343859281 /nfs/dbraw/zinc/85/92/81/343859281.db2.gz XNSDMTPVTSLCJU-DTWKUNHWSA-N 1 0 180.251 0.205 10 30 ACEERO C#CCN(C)C(=O)[C@@H]1CC[C@@H]([NH3+])C1 129974555 343859309 /nfs/dbraw/zinc/85/93/09/343859309.db2.gz XNSDMTPVTSLCJU-RKDXNWHRSA-N 1 0 180.251 0.205 10 30 ACEERO C#CCN(C)C(=O)[C@@H]1CC[C@H]([NH3+])C1 129974074 343859556 /nfs/dbraw/zinc/85/95/56/343859556.db2.gz XNSDMTPVTSLCJU-BDAKNGLRSA-N 1 0 180.251 0.205 10 30 ACEERO C#CCN(C)C(=O)[C@@H]1CCCCC[NH2+]1 129992016 343859796 /nfs/dbraw/zinc/85/97/96/343859796.db2.gz HJFAHSNEBXHQTA-JTQLQIEISA-N 1 0 194.278 0.610 10 30 ACEERO C#CCN(C)C(=O)C1CC[NH2+]CC1 129998954 343859825 /nfs/dbraw/zinc/85/98/25/343859825.db2.gz CFLNEAUVWAKGQX-UHFFFAOYSA-N 1 0 180.251 0.078 10 30 ACEERO C#CCN(C)C(=O)[C@H]1CCCC[NH2+]1 129998530 343859834 /nfs/dbraw/zinc/85/98/34/343859834.db2.gz LYDRKEYGYPTRGO-SECBINFHSA-N 1 0 180.251 0.220 10 30 ACEERO C#CCN(C)C(=O)[C@@]1(C)CCC[NH2+]C1 129991561 343859842 /nfs/dbraw/zinc/85/98/42/343859842.db2.gz VRYZXJXITPUWPA-NSHDSACASA-N 1 0 194.278 0.468 10 30 ACEERO C#CCN(C)C(=O)[C@]1(C)CCC[NH2+]C1 129991803 343860027 /nfs/dbraw/zinc/86/00/27/343860027.db2.gz VRYZXJXITPUWPA-LLVKDONJSA-N 1 0 194.278 0.468 10 30 ACEERO C#CCN(C)C(=O)[C@H]1CCCCC[NH2+]1 129992226 343860081 /nfs/dbraw/zinc/86/00/81/343860081.db2.gz HJFAHSNEBXHQTA-SNVBAGLBSA-N 1 0 194.278 0.610 10 30 ACEERO C#CCN(C)C(=O)[C@@H]1CCC[NH2+]C1 130015312 343860377 /nfs/dbraw/zinc/86/03/77/343860377.db2.gz GQKGMTMMSQNQQQ-SECBINFHSA-N 1 0 180.251 0.078 10 30 ACEERO C#CCN(C)C(=O)[C@@H]1CCCC[C@@H]1[NH3+] 130020216 343860389 /nfs/dbraw/zinc/86/03/89/343860389.db2.gz SIGNDUTWDSLFSK-ZJUUUORDSA-N 1 0 194.278 0.596 10 30 ACEERO C#CCN(C)C(=O)[C@H]1CCCC[C@@H]1[NH3+] 130020468 343860436 /nfs/dbraw/zinc/86/04/36/343860436.db2.gz SIGNDUTWDSLFSK-UWVGGRQHSA-N 1 0 194.278 0.596 10 30 ACEERO C#CCN(C)C(=O)[C@H]1CCC[NH2+]C1 130015527 343860701 /nfs/dbraw/zinc/86/07/01/343860701.db2.gz GQKGMTMMSQNQQQ-VIFPVBQESA-N 1 0 180.251 0.078 10 30 ACEERO C#CCN(C)C(=O)[C@H]1CCCC[C@H]1[NH3+] 130020920 343860777 /nfs/dbraw/zinc/86/07/77/343860777.db2.gz SIGNDUTWDSLFSK-VHSXEESVSA-N 1 0 194.278 0.596 10 30 ACEERO C#CCN(C)C(=O)[C@@H]1CCCC[C@H]1[NH3+] 130020715 343860833 /nfs/dbraw/zinc/86/08/33/343860833.db2.gz SIGNDUTWDSLFSK-NXEZZACHSA-N 1 0 194.278 0.596 10 30 ACEERO CC(C)(C)CCNC(N)=[NH+]N 130088174 343862086 /nfs/dbraw/zinc/86/20/86/343862086.db2.gz HVFSLBHCVVFAPI-UHFFFAOYSA-N 1 0 158.249 0.201 10 30 ACEERO C#CCn1cncc1[C@@H](C)[NH3+] 130163033 343863143 /nfs/dbraw/zinc/86/31/43/343863143.db2.gz WWOGTZVSPLUCAI-SSDOTTSWSA-N 1 0 149.197 0.536 10 30 ACEERO C#CCn1cncc1[C@@H]1CCC[NH2+]1 130160994 343863286 /nfs/dbraw/zinc/86/32/86/343863286.db2.gz ZUGRUBKNJUGHTF-VIFPVBQESA-N 1 0 175.235 0.941 10 30 ACEERO C#CCn1cncc1[C@H](C)[NH3+] 130160769 343863328 /nfs/dbraw/zinc/86/33/28/343863328.db2.gz WWOGTZVSPLUCAI-ZETCQYMHSA-N 1 0 149.197 0.536 10 30 ACEERO C#CCn1cncc1C(C)(C)[NH3+] 130163718 343863364 /nfs/dbraw/zinc/86/33/64/343863364.db2.gz PSAYFFZHRONJAK-UHFFFAOYSA-N 1 0 163.224 0.710 10 30 ACEERO C#CCn1cncc1[C@H]1CCC[NH2+]1 130161213 343863381 /nfs/dbraw/zinc/86/33/81/343863381.db2.gz ZUGRUBKNJUGHTF-SECBINFHSA-N 1 0 175.235 0.941 10 30 ACEERO CC(C)(C)CCN/C(N)=[NH+]/O 130141171 343863459 /nfs/dbraw/zinc/86/34/59/343863459.db2.gz VORISGPJAIUNGQ-UHFFFAOYSA-N 1 0 159.233 0.716 10 30 ACEERO C#C[C@@H]([NH3+])CC[C@H]1CCCO1 130172456 343863612 /nfs/dbraw/zinc/86/36/12/343863612.db2.gz OZKUXJVAMLMUNF-RKDXNWHRSA-N 1 0 153.225 0.906 10 30 ACEERO C#C[C@@H]([NH3+])CC[C@@H]1CCCO1 130172052 343863721 /nfs/dbraw/zinc/86/37/21/343863721.db2.gz OZKUXJVAMLMUNF-BDAKNGLRSA-N 1 0 153.225 0.906 10 30 ACEERO C#C[C@H]([NH3+])CC[C@@H]1CCCO1 130171822 343864015 /nfs/dbraw/zinc/86/40/15/343864015.db2.gz OZKUXJVAMLMUNF-IUCAKERBSA-N 1 0 153.225 0.906 10 30 ACEERO Cc1ccc(C(N)=O)cc1C#CC[NH3+] 130198739 343864252 /nfs/dbraw/zinc/86/42/52/343864252.db2.gz JGKRDYOKCJTHSI-UHFFFAOYSA-N 1 0 188.230 0.404 10 30 ACEERO C#C[C@@H]([NH3+])[C@H](C)C1CC1 130246287 343865404 /nfs/dbraw/zinc/86/54/04/343865404.db2.gz CJMUAGMIZLGTFU-HTRCEHHLSA-N 1 0 123.199 0.993 10 30 ACEERO C#C[C@H]([NH2+]C)[C@@H]1CCCCO1 130259336 343865568 /nfs/dbraw/zinc/86/55/68/343865568.db2.gz LEJYACGGAIGYNK-IUCAKERBSA-N 1 0 153.225 0.777 10 30 ACEERO C#C[C@H]([NH2+]C)[C@H]1CCCCO1 130259759 343865600 /nfs/dbraw/zinc/86/56/00/343865600.db2.gz LEJYACGGAIGYNK-DTWKUNHWSA-N 1 0 153.225 0.777 10 30 ACEERO C#C[C@@H]([NH2+]C)[C@@H]1CCCCO1 130259555 343865657 /nfs/dbraw/zinc/86/56/57/343865657.db2.gz LEJYACGGAIGYNK-BDAKNGLRSA-N 1 0 153.225 0.777 10 30 ACEERO C#C[C@@H]([NH2+]C)[C@H]1CCCCO1 130259972 343865666 /nfs/dbraw/zinc/86/56/66/343865666.db2.gz LEJYACGGAIGYNK-RKDXNWHRSA-N 1 0 153.225 0.777 10 30 ACEERO C#C[C@H]([NH3+])[C@H](C)C1CC1 130246699 343865811 /nfs/dbraw/zinc/86/58/11/343865811.db2.gz CJMUAGMIZLGTFU-SVRRBLITSA-N 1 0 123.199 0.993 10 30 ACEERO C#C[C@H]([NH3+])[C@@H](C)C1CC1 130246482 343865844 /nfs/dbraw/zinc/86/58/44/343865844.db2.gz CJMUAGMIZLGTFU-XPUUQOCRSA-N 1 0 123.199 0.993 10 30 ACEERO C#C[C@@H]([NH3+])[C@@H](C)C1CC1 130246090 343865867 /nfs/dbraw/zinc/86/58/67/343865867.db2.gz CJMUAGMIZLGTFU-POYBYMJQSA-N 1 0 123.199 0.993 10 30 ACEERO C#CCN(C)CC1([NH3+])CCC1 130291596 343866232 /nfs/dbraw/zinc/86/62/32/343866232.db2.gz BMFRBFDXIBIRBO-UHFFFAOYSA-N 1 0 152.241 0.433 10 30 ACEERO C#CCN(C)C[C@@H]1CC[NH2+][C@@H]1C 130319977 343866860 /nfs/dbraw/zinc/86/68/60/343866860.db2.gz FTWZSWPHAFDBCZ-ZJUUUORDSA-N 1 0 166.268 0.549 10 30 ACEERO C#CCN(C)C[C@@H]1CCC[NH2+]1 130323554 343866958 /nfs/dbraw/zinc/86/69/58/343866958.db2.gz VWJFLMORTJDDKL-VIFPVBQESA-N 1 0 152.241 0.303 10 30 ACEERO C#CCN(C)C[C@H]1CC[NH2+][C@H]1C 130320639 343867021 /nfs/dbraw/zinc/86/70/21/343867021.db2.gz FTWZSWPHAFDBCZ-VHSXEESVSA-N 1 0 166.268 0.549 10 30 ACEERO C#CCN(C)C[C@H]1CC[NH2+][C@@H]1C 130320426 343867071 /nfs/dbraw/zinc/86/70/71/343867071.db2.gz FTWZSWPHAFDBCZ-NXEZZACHSA-N 1 0 166.268 0.549 10 30 ACEERO C#CCN(C)C[C@H]1CCC[NH2+]1 130323756 343867076 /nfs/dbraw/zinc/86/70/76/343867076.db2.gz VWJFLMORTJDDKL-SECBINFHSA-N 1 0 152.241 0.303 10 30 ACEERO C#CCN(C)C[C@@H]1CC[NH2+][C@H]1C 130320185 343867092 /nfs/dbraw/zinc/86/70/92/343867092.db2.gz FTWZSWPHAFDBCZ-UWVGGRQHSA-N 1 0 166.268 0.549 10 30 ACEERO C#CCCn1cncc1C[NH3+] 130399167 343867865 /nfs/dbraw/zinc/86/78/65/343867865.db2.gz FXGOCNXRMHOFOX-UHFFFAOYSA-N 1 0 149.197 0.365 10 30 ACEERO N#Cc1ccc(N)c(NCC[NH3+])c1 130396214 343868263 /nfs/dbraw/zinc/86/82/63/343868263.db2.gz JYVGPVCWTSKUGW-UHFFFAOYSA-N 1 0 176.223 0.511 10 30 ACEERO C#CC[C@@H](F)CC[NH3+] 130463719 343868419 /nfs/dbraw/zinc/86/84/19/343868419.db2.gz DFEWLABMJGQKTP-ZCFIWIBFSA-N 1 0 115.151 0.697 10 30 ACEERO C=C[C@H](F)CC[NH3+] 130453175 343868617 /nfs/dbraw/zinc/86/86/17/343868617.db2.gz IDHBMLSQVRCLNW-YFKPBYRVSA-N 1 0 103.140 0.859 10 30 ACEERO C#CC[C@H](F)CC[NH3+] 130463544 343868656 /nfs/dbraw/zinc/86/86/56/343868656.db2.gz DFEWLABMJGQKTP-LURJTMIESA-N 1 0 115.151 0.697 10 30 ACEERO C=C[C@@H](F)CC[NH3+] 130453400 343868811 /nfs/dbraw/zinc/86/88/11/343868811.db2.gz IDHBMLSQVRCLNW-RXMQYKEDSA-N 1 0 103.140 0.859 10 30 ACEERO C#CCN(C)c1ccc(CO)cn1 130504782 343869464 /nfs/dbraw/zinc/86/94/64/343869464.db2.gz CTYVNCSPSFYSJE-UHFFFAOYSA-N 1 0 176.219 0.643 10 30 ACEERO C#CCN(C)c1ncc(CO)cc1C 130512667 343869607 /nfs/dbraw/zinc/86/96/07/343869607.db2.gz KHPNPPOYCIJUJP-UHFFFAOYSA-N 1 0 190.246 0.952 10 30 ACEERO C#C[C@H](F)CC[NH3+] 130534585 343869615 /nfs/dbraw/zinc/86/96/15/343869615.db2.gz KBMDPWBCGACARA-YFKPBYRVSA-N 1 0 101.124 0.307 10 30 ACEERO C#C[C@@H](F)CC[NH3+] 130534774 343869828 /nfs/dbraw/zinc/86/98/28/343869828.db2.gz KBMDPWBCGACARA-RXMQYKEDSA-N 1 0 101.124 0.307 10 30 ACEERO C=C[C@H]([NH3+])[C@@H]1CCCCS1(=O)=O 130569617 343870209 /nfs/dbraw/zinc/87/02/09/343870209.db2.gz TUWRPVIVPWTSLP-YUMQZZPRSA-N 1 0 189.280 0.467 10 30 ACEERO C=C[C@H]([NH3+])[C@H]1CCCCS1(=O)=O 130570047 343870247 /nfs/dbraw/zinc/87/02/47/343870247.db2.gz TUWRPVIVPWTSLP-JGVFFNPUSA-N 1 0 189.280 0.467 10 30 ACEERO C=C[C@@H]([NH3+])[C@H]1CCCCS1(=O)=O 130570249 343870297 /nfs/dbraw/zinc/87/02/97/343870297.db2.gz TUWRPVIVPWTSLP-HTQZYQBOSA-N 1 0 189.280 0.467 10 30 ACEERO C=C[C@@H]([NH3+])[C@@H]1CCCCS1(=O)=O 130569836 343870488 /nfs/dbraw/zinc/87/04/88/343870488.db2.gz TUWRPVIVPWTSLP-SFYZADRCSA-N 1 0 189.280 0.467 10 30 ACEERO C=C[C@@H]([NH3+])C(C)(C)S(C)(=O)=O 130600095 343870955 /nfs/dbraw/zinc/87/09/55/343870955.db2.gz IWFDTCFBHFRDHL-ZCFIWIBFSA-N 1 0 177.269 0.323 10 30 ACEERO C=C[C@H]([NH3+])C(C)(C)S(C)(=O)=O 130600338 343871021 /nfs/dbraw/zinc/87/10/21/343871021.db2.gz IWFDTCFBHFRDHL-LURJTMIESA-N 1 0 177.269 0.323 10 30 ACEERO CC#CCn1cncc1[C@H](C)[NH3+] 130628410 343871563 /nfs/dbraw/zinc/87/15/63/343871563.db2.gz GPOTXDQTRVNRLY-QMMMGPOBSA-N 1 0 163.224 0.926 10 30 ACEERO CC#CCn1cncc1[C@@H](C)[NH3+] 130630065 343871579 /nfs/dbraw/zinc/87/15/79/343871579.db2.gz GPOTXDQTRVNRLY-MRVPVSSYSA-N 1 0 163.224 0.926 10 30 ACEERO C#CCN(C)c1cc(C)[nH+]cc1CO 130626777 343871592 /nfs/dbraw/zinc/87/15/92/343871592.db2.gz IMUNYXBPAPSWDF-UHFFFAOYSA-N 1 0 190.246 0.952 10 30 ACEERO C#CCN(C)c1cc[nH+]cc1CO 130628914 343871654 /nfs/dbraw/zinc/87/16/54/343871654.db2.gz FCTWLUIPGXCUAG-UHFFFAOYSA-N 1 0 176.219 0.643 10 30 ACEERO C[C@H](C[NH+](C)C)N1C[C@@H](C#N)CC1=O 130707231 343873225 /nfs/dbraw/zinc/87/32/25/343873225.db2.gz JNVYWQUJFMDCHT-RKDXNWHRSA-N 1 0 195.266 0.309 10 30 ACEERO C[C@@H](C[NH+](C)C)N1C[C@H](C#N)CC1=O 130706620 343873284 /nfs/dbraw/zinc/87/32/84/343873284.db2.gz JNVYWQUJFMDCHT-IUCAKERBSA-N 1 0 195.266 0.309 10 30 ACEERO C[C@H](C[NH+](C)C)N1C[C@H](C#N)CC1=O 130706826 343873434 /nfs/dbraw/zinc/87/34/34/343873434.db2.gz JNVYWQUJFMDCHT-BDAKNGLRSA-N 1 0 195.266 0.309 10 30 ACEERO C=C(C)Cn1cncc1C[NH3+] 130730118 343873996 /nfs/dbraw/zinc/87/39/96/343873996.db2.gz XESWVYXZXHJLMR-UHFFFAOYSA-N 1 0 151.213 0.918 10 30 ACEERO C#CCN(C)c1cc(C[NH3+])ccn1 130792257 343874994 /nfs/dbraw/zinc/87/49/94/343874994.db2.gz UHCXEUVCNFCLQD-UHFFFAOYSA-N 1 0 175.235 0.610 10 30 ACEERO C#CCN(C)c1ncccc1C[NH3+] 130793655 343875150 /nfs/dbraw/zinc/87/51/50/343875150.db2.gz VMEAJTQFCCNUJN-UHFFFAOYSA-N 1 0 175.235 0.610 10 30 ACEERO C#CCN(C)c1ccncc1C[NH3+] 130802019 343875407 /nfs/dbraw/zinc/87/54/07/343875407.db2.gz XFLNFGFKPFZKOI-UHFFFAOYSA-N 1 0 175.235 0.610 10 30 ACEERO C#CCN(C)c1ccc(C[NH3+])nn1 130802759 343875428 /nfs/dbraw/zinc/87/54/28/343875428.db2.gz SMMZGNBRIKYYBQ-UHFFFAOYSA-N 1 0 176.223 0.005 10 30 ACEERO N#CCC1(CN2CC[C@@H]([NH3+])C2)CC1 130830696 343875614 /nfs/dbraw/zinc/87/56/14/343875614.db2.gz UQZMNSOVJRGWFV-SECBINFHSA-N 1 0 179.267 0.713 10 30 ACEERO CC[C@@H](C#N)N1CC[C@@H]([NH3+])C1 130833187 343875625 /nfs/dbraw/zinc/87/56/25/343875625.db2.gz KQVCIHQTBXVLEF-SFYZADRCSA-N 1 0 153.229 0.322 10 30 ACEERO C#CCN(C)c1ccc(C[NH3+])cn1 130799105 343875788 /nfs/dbraw/zinc/87/57/88/343875788.db2.gz XDBDNBOCJIBLAT-UHFFFAOYSA-N 1 0 175.235 0.610 10 30 ACEERO C[C@@H](CC#N)N1CC[C@@H]([NH3+])C1 130835015 343875846 /nfs/dbraw/zinc/87/58/46/343875846.db2.gz CQJKQMLTIBNUMC-JGVFFNPUSA-N 1 0 153.229 0.322 10 30 ACEERO CC[C@H](C#N)N1CC[C@@H]([NH3+])C1 130833394 343875982 /nfs/dbraw/zinc/87/59/82/343875982.db2.gz KQVCIHQTBXVLEF-HTQZYQBOSA-N 1 0 153.229 0.322 10 30 ACEERO C[C@H](CC#N)N1CC[C@@H]([NH3+])C1 130835199 343875983 /nfs/dbraw/zinc/87/59/83/343875983.db2.gz CQJKQMLTIBNUMC-HTQZYQBOSA-N 1 0 153.229 0.322 10 30 ACEERO CC(C)(C#N)CCN1CC[C@@H]([NH3+])C1 130864530 343876177 /nfs/dbraw/zinc/87/61/77/343876177.db2.gz HYDKAUKVGZTIFM-SECBINFHSA-N 1 0 181.283 0.959 10 30 ACEERO C[C@H](C#N)CN1CC[C@@H]([NH3+])C1 130840613 343876399 /nfs/dbraw/zinc/87/63/99/343876399.db2.gz PJJCRNSKOROAND-HTQZYQBOSA-N 1 0 153.229 0.179 10 30 ACEERO C[C@@H](C#N)CN1CC[C@@H]([NH3+])C1 130840820 343876425 /nfs/dbraw/zinc/87/64/25/343876425.db2.gz PJJCRNSKOROAND-JGVFFNPUSA-N 1 0 153.229 0.179 10 30 ACEERO C=C[C@@H](C)N1CC[C@@H]([NH3+])C1 130861756 343876501 /nfs/dbraw/zinc/87/65/01/343876501.db2.gz SAPNBJGBRWTHKT-HTQZYQBOSA-N 1 0 140.230 0.594 10 30 ACEERO C=C[C@H](C)N1CC[C@@H]([NH3+])C1 130861566 343876626 /nfs/dbraw/zinc/87/66/26/343876626.db2.gz SAPNBJGBRWTHKT-JGVFFNPUSA-N 1 0 140.230 0.594 10 30 ACEERO C=C(CC)CN1CC[C@@H]([NH3+])C1 130855322 343876731 /nfs/dbraw/zinc/87/67/31/343876731.db2.gz BLOQTXWDGNAYMN-SECBINFHSA-N 1 0 154.257 0.986 10 30 ACEERO N#CCC1(CN2CC[C@H]([NH3+])C2)CC1 130878174 343877053 /nfs/dbraw/zinc/87/70/53/343877053.db2.gz UQZMNSOVJRGWFV-VIFPVBQESA-N 1 0 179.267 0.713 10 30 ACEERO C=C(CC)CN1CC[C@H]([NH3+])C1 130890509 343877104 /nfs/dbraw/zinc/87/71/04/343877104.db2.gz BLOQTXWDGNAYMN-VIFPVBQESA-N 1 0 154.257 0.986 10 30 ACEERO CC(C)(C#N)CCN1CC[C@H]([NH3+])C1 130893580 343877301 /nfs/dbraw/zinc/87/73/01/343877301.db2.gz HYDKAUKVGZTIFM-VIFPVBQESA-N 1 0 181.283 0.959 10 30 ACEERO N#Cc1cccc(NCC[NH3+])c1N 130979035 343878253 /nfs/dbraw/zinc/87/82/53/343878253.db2.gz MDYAJHLECDAEEY-UHFFFAOYSA-N 1 0 176.223 0.511 10 30 ACEERO N#Cc1ncccc1NCCC[NH3+] 131041016 343879171 /nfs/dbraw/zinc/87/91/71/343879171.db2.gz ONDFZTMKGLJUTN-UHFFFAOYSA-N 1 0 176.223 0.714 10 30 ACEERO N#Cc1ncccc1N[C@H]1CC[NH2+]C1 131041927 343879286 /nfs/dbraw/zinc/87/92/86/343879286.db2.gz GMCQGBZKGLABDA-QMMMGPOBSA-N 1 0 188.234 0.727 10 30 ACEERO CC[NH2+]CCNc1cccnc1C#N 131043502 343879300 /nfs/dbraw/zinc/87/93/00/343879300.db2.gz MPUBYCGPDIDXDB-UHFFFAOYSA-N 1 0 190.250 0.975 10 30 ACEERO C[C@@H]([NH3+])CNc1cccnc1C#N 131058169 343879345 /nfs/dbraw/zinc/87/93/45/343879345.db2.gz YXLKDEWWBCBDTC-SSDOTTSWSA-N 1 0 176.223 0.712 10 30 ACEERO C[C@H](C[NH3+])Nc1cccnc1C#N 131058591 343879401 /nfs/dbraw/zinc/87/94/01/343879401.db2.gz UKKFIHKQEXHJFZ-SSDOTTSWSA-N 1 0 176.223 0.712 10 30 ACEERO C[C@@H](C[NH3+])Nc1cccnc1C#N 131058355 343879424 /nfs/dbraw/zinc/87/94/24/343879424.db2.gz UKKFIHKQEXHJFZ-ZETCQYMHSA-N 1 0 176.223 0.712 10 30 ACEERO N#Cc1ncccc1NCC[NH3+] 131030752 343879429 /nfs/dbraw/zinc/87/94/29/343879429.db2.gz CVFACAAOGDQZBK-UHFFFAOYSA-N 1 0 162.196 0.324 10 30 ACEERO C[NH2+]CCNc1cccnc1C#N 131043257 343879432 /nfs/dbraw/zinc/87/94/32/343879432.db2.gz USHQQRKMEBLWDW-UHFFFAOYSA-N 1 0 176.223 0.585 10 30 ACEERO N#Cc1ncccc1NC1CC([NH3+])C1 131028513 343879445 /nfs/dbraw/zinc/87/94/45/343879445.db2.gz WRQPUOJREXYATD-UHFFFAOYSA-N 1 0 188.234 0.855 10 30 ACEERO C[C@H]([NH3+])CNc1cccnc1C#N 131057948 343879472 /nfs/dbraw/zinc/87/94/72/343879472.db2.gz YXLKDEWWBCBDTC-ZETCQYMHSA-N 1 0 176.223 0.712 10 30 ACEERO CN(c1cccnc1C#N)C1C[NH2+]C1 131078401 343879867 /nfs/dbraw/zinc/87/98/67/343879867.db2.gz AXVCFYQCFRMKLJ-UHFFFAOYSA-N 1 0 188.234 0.361 10 30 ACEERO N#Cc1ncccc1NC1C[NH2+]C1 131078168 343880131 /nfs/dbraw/zinc/88/01/31/343880131.db2.gz CGTHBUNHWLQXJD-UHFFFAOYSA-N 1 0 174.207 0.337 10 30 ACEERO N#Cc1ncccc1N1CC([NH3+])C1 131070771 343880169 /nfs/dbraw/zinc/88/01/69/343880169.db2.gz RQABUIYVJCQGIC-UHFFFAOYSA-N 1 0 174.207 0.101 10 30 ACEERO CC#CC[NH2+]CC1(O)CCC1 131191078 343881257 /nfs/dbraw/zinc/88/12/57/343881257.db2.gz AVDAUIAXYLNSMD-UHFFFAOYSA-N 1 0 153.225 0.514 10 30 ACEERO C[C@H](C#N)O[C@@H]1CCC[C@@H]1[NH3+] 131257730 343882597 /nfs/dbraw/zinc/88/25/97/343882597.db2.gz UYGDVNGZGAAYAO-GJMOJQLCSA-N 1 0 154.213 0.795 10 30 ACEERO C[C@H](C#N)O[C@H]1CCC[C@@H]1[NH3+] 131258181 343882805 /nfs/dbraw/zinc/88/28/05/343882805.db2.gz UYGDVNGZGAAYAO-CSMHCCOUSA-N 1 0 154.213 0.795 10 30 ACEERO C=CCn1cncc1[C@H]1C[NH2+]CCO1 131242844 343882915 /nfs/dbraw/zinc/88/29/15/343882915.db2.gz DTJXAMDTKKHHLN-SNVBAGLBSA-N 1 0 193.250 0.730 10 30 ACEERO C=CCn1cncc1[C@@H]1C[NH2+]CCO1 131242621 343882978 /nfs/dbraw/zinc/88/29/78/343882978.db2.gz DTJXAMDTKKHHLN-JTQLQIEISA-N 1 0 193.250 0.730 10 30 ACEERO C#CCn1cncc1CC[NH3+] 131270026 343883020 /nfs/dbraw/zinc/88/30/20/343883020.db2.gz NSNUYANCPDQRGQ-UHFFFAOYSA-N 1 0 149.197 0.018 10 30 ACEERO C#CCn1cncc1[C@H]1CC[NH2+]C1 131272106 343883333 /nfs/dbraw/zinc/88/33/33/343883333.db2.gz BKYFDZOWKVQZGI-VIFPVBQESA-N 1 0 175.235 0.593 10 30 ACEERO C#CCn1cncc1[C@@H]1CC[NH2+]C1 131271898 343883390 /nfs/dbraw/zinc/88/33/90/343883390.db2.gz BKYFDZOWKVQZGI-SECBINFHSA-N 1 0 175.235 0.593 10 30 ACEERO C#CCCO[C@@H]1CCC[C@@H]1[NH3+] 131359180 343884469 /nfs/dbraw/zinc/88/44/69/343884469.db2.gz HZXOWHDUAIRQNN-DTWKUNHWSA-N 1 0 153.225 0.906 10 30 ACEERO C#CCCO[C@@H]1CCC[C@H]1[NH3+] 131359558 343884676 /nfs/dbraw/zinc/88/46/76/343884676.db2.gz HZXOWHDUAIRQNN-RKDXNWHRSA-N 1 0 153.225 0.906 10 30 ACEERO C#CCCO[C@H]1CCC[C@@H]1[NH3+] 131359374 343884768 /nfs/dbraw/zinc/88/47/68/343884768.db2.gz HZXOWHDUAIRQNN-IUCAKERBSA-N 1 0 153.225 0.906 10 30 ACEERO C#CCCO[C@H]1CCC[C@H]1[NH3+] 131359763 343884804 /nfs/dbraw/zinc/88/48/04/343884804.db2.gz HZXOWHDUAIRQNN-BDAKNGLRSA-N 1 0 153.225 0.906 10 30 ACEERO CC#CCO[C@@H]1CCC[C@@H]1[NH3+] 131391743 343885071 /nfs/dbraw/zinc/88/50/71/343885071.db2.gz KXZLIARCNGNYAV-DTWKUNHWSA-N 1 0 153.225 0.906 10 30 ACEERO C#CCO[C@H]1CCC[C@@H]1[NH3+] 131399864 343885076 /nfs/dbraw/zinc/88/50/76/343885076.db2.gz JZAODSQUFMZDGS-YUMQZZPRSA-N 1 0 139.198 0.516 10 30 ACEERO C#CCCn1cncc1C1C[NH2+]C1 131388213 343885108 /nfs/dbraw/zinc/88/51/08/343885108.db2.gz PFDUJRGWNVGMPG-UHFFFAOYSA-N 1 0 175.235 0.593 10 30 ACEERO CC#CCO[C@H]1CCC[C@@H]1[NH3+] 131391952 343885145 /nfs/dbraw/zinc/88/51/45/343885145.db2.gz KXZLIARCNGNYAV-IUCAKERBSA-N 1 0 153.225 0.906 10 30 ACEERO N#CCO[C@H]1CCC[C@@H]1[NH3+] 131382149 343885216 /nfs/dbraw/zinc/88/52/16/343885216.db2.gz NZTACKPJHJZGQA-BQBZGAKWSA-N 1 0 140.186 0.406 10 30 ACEERO C#CCO[C@@H]1CCC[C@@H]1[NH3+] 131399668 343885245 /nfs/dbraw/zinc/88/52/45/343885245.db2.gz JZAODSQUFMZDGS-JGVFFNPUSA-N 1 0 139.198 0.516 10 30 ACEERO N#CCO[C@@H]1CCC[C@@H]1[NH3+] 131381772 343885269 /nfs/dbraw/zinc/88/52/69/343885269.db2.gz NZTACKPJHJZGQA-NKWVEPMBSA-N 1 0 140.186 0.406 10 30 ACEERO C#CCO[C@H]1CCC[C@H]1[NH3+] 131400261 343885315 /nfs/dbraw/zinc/88/53/15/343885315.db2.gz JZAODSQUFMZDGS-SFYZADRCSA-N 1 0 139.198 0.516 10 30 ACEERO C#CCO[C@@H]1CCC[C@H]1[NH3+] 131400037 343885494 /nfs/dbraw/zinc/88/54/94/343885494.db2.gz JZAODSQUFMZDGS-HTQZYQBOSA-N 1 0 139.198 0.516 10 30 ACEERO CC#CCO[C@H]1CCC[C@H]1[NH3+] 131392372 343885352 /nfs/dbraw/zinc/88/53/52/343885352.db2.gz KXZLIARCNGNYAV-BDAKNGLRSA-N 1 0 153.225 0.906 10 30 ACEERO N#CCO[C@@H]1CCC[C@H]1[NH3+] 131381962 343885371 /nfs/dbraw/zinc/88/53/71/343885371.db2.gz NZTACKPJHJZGQA-RNFRBKRXSA-N 1 0 140.186 0.406 10 30 ACEERO N#CCO[C@H]1CCC[C@H]1[NH3+] 131382392 343885374 /nfs/dbraw/zinc/88/53/74/343885374.db2.gz NZTACKPJHJZGQA-RQJHMYQMSA-N 1 0 140.186 0.406 10 30 ACEERO CC#CCO[C@@H]1CCC[C@H]1[NH3+] 131392173 343885476 /nfs/dbraw/zinc/88/54/76/343885476.db2.gz KXZLIARCNGNYAV-RKDXNWHRSA-N 1 0 153.225 0.906 10 30 ACEERO N#CCO[C@@H]1CCCC[C@@H]1[NH3+] 131521474 343886400 /nfs/dbraw/zinc/88/64/00/343886400.db2.gz FBCRIYHNTAAXNT-JGVFFNPUSA-N 1 0 154.213 0.796 10 30 ACEERO C#CCO[C@@H]1CCCC[C@@H]1[NH3+] 131533888 343886447 /nfs/dbraw/zinc/88/64/47/343886447.db2.gz JKTOCPZKHMNQFV-DTWKUNHWSA-N 1 0 153.225 0.906 10 30 ACEERO C#CCO[C@H]1CCCC[C@H]1[NH3+] 131534538 343886458 /nfs/dbraw/zinc/88/64/58/343886458.db2.gz JKTOCPZKHMNQFV-BDAKNGLRSA-N 1 0 153.225 0.906 10 30 ACEERO N#CCO[C@@H]1CCCC[C@H]1[NH3+] 131521106 343886617 /nfs/dbraw/zinc/88/66/17/343886617.db2.gz FBCRIYHNTAAXNT-HTQZYQBOSA-N 1 0 154.213 0.796 10 30 ACEERO N#CCO[C@H]1CCCC[C@H]1[NH3+] 131520907 343886666 /nfs/dbraw/zinc/88/66/66/343886666.db2.gz FBCRIYHNTAAXNT-SFYZADRCSA-N 1 0 154.213 0.796 10 30 ACEERO C#CCO[C@H]1CCCC[C@@H]1[NH3+] 131534078 343886690 /nfs/dbraw/zinc/88/66/90/343886690.db2.gz JKTOCPZKHMNQFV-IUCAKERBSA-N 1 0 153.225 0.906 10 30 ACEERO N#CCO[C@H]1CCCC[C@@H]1[NH3+] 131521271 343886694 /nfs/dbraw/zinc/88/66/94/343886694.db2.gz FBCRIYHNTAAXNT-YUMQZZPRSA-N 1 0 154.213 0.796 10 30 ACEERO N#Cc1ncccc1OC1CC([NH3+])C1 131822444 343888786 /nfs/dbraw/zinc/88/87/86/343888786.db2.gz JTCOZLVTQPIYRA-UHFFFAOYSA-N 1 0 189.218 0.822 10 30 ACEERO N#Cc1ncccc1O[C@@H]1CC[NH2+]C1 131812638 343888895 /nfs/dbraw/zinc/88/88/95/343888895.db2.gz IXSFWKRERSPWNF-MRVPVSSYSA-N 1 0 189.218 0.694 10 30 ACEERO N#Cc1ncccc1O[C@H]1CC[NH2+]C1 131812866 343888990 /nfs/dbraw/zinc/88/89/90/343888990.db2.gz IXSFWKRERSPWNF-QMMMGPOBSA-N 1 0 189.218 0.694 10 30 ACEERO C[C@H]1CCN(C(N)=[NH+]N)C[C@H]1C 132003850 343892324 /nfs/dbraw/zinc/89/23/24/343892324.db2.gz PTCLGTGGFCAOJI-NKWVEPMBSA-N 1 0 170.260 0.153 10 30 ACEERO C[C@@H]1CCN(C(N)=[NH+]N)C[C@@H]1C 132003227 343892063 /nfs/dbraw/zinc/89/20/63/343892063.db2.gz PTCLGTGGFCAOJI-RQJHMYQMSA-N 1 0 170.260 0.153 10 30 ACEERO C[C@H]1CCN(C(N)=[NH+]N)C[C@@H]1C 132003441 343892198 /nfs/dbraw/zinc/89/21/98/343892198.db2.gz PTCLGTGGFCAOJI-BQBZGAKWSA-N 1 0 170.260 0.153 10 30 ACEERO C[C@@H]1CN(C(N)=[NH+]N)CC[C@H]1C 132003672 343892365 /nfs/dbraw/zinc/89/23/65/343892365.db2.gz PTCLGTGGFCAOJI-RNFRBKRXSA-N 1 0 170.260 0.153 10 30 ACEERO Cc1cc(C(N)=O)ccc1C#CC[NH3+] 132094265 343893798 /nfs/dbraw/zinc/89/37/98/343893798.db2.gz ATNROMIGHNHZLY-UHFFFAOYSA-N 1 0 188.230 0.404 10 30 ACEERO C#CC[NH+]1CCC(NO)CC1 132093963 343893860 /nfs/dbraw/zinc/89/38/60/343893860.db2.gz CAPMVBWHFJPFFX-UHFFFAOYSA-N 1 0 154.213 0.063 10 30 ACEERO N[NH+]=C(N)SCc1ccoc1 132084494 343893885 /nfs/dbraw/zinc/89/38/85/343893885.db2.gz HEGZLHHPFMIOLQ-UHFFFAOYSA-N 1 0 171.225 0.701 10 30 ACEERO C[C@@H]1CCN(C[C@H](N)C#N)C[C@@H]1C 132106486 343894328 /nfs/dbraw/zinc/89/43/28/343894328.db2.gz XVIKBOFWPSTXBS-KXUCPTDWSA-N 1 0 181.283 0.815 10 30 ACEERO C#CC[NH2+][C@H]1CCN(C)C[C@H]1C 132153627 343895145 /nfs/dbraw/zinc/89/51/45/343895145.db2.gz SBGDLZQMOSQHGF-ZJUUUORDSA-N 1 0 166.268 0.549 10 30 ACEERO C#CC[NH2+][C@H]1CCN(C)C[C@@H]1C 132153796 343895161 /nfs/dbraw/zinc/89/51/61/343895161.db2.gz SBGDLZQMOSQHGF-UWVGGRQHSA-N 1 0 166.268 0.549 10 30 ACEERO C=C[C@@H](N)[C@@H]1C[N@@H+](C)CCCN1C 132289989 343895952 /nfs/dbraw/zinc/89/59/52/343895952.db2.gz DDUOTFZPKSQAIV-ZJUUUORDSA-N 1 0 183.299 0.136 10 30 ACEERO C=CC(=O)[C@@H]1C[N@@H+](C)CCCN1C 132268596 343896111 /nfs/dbraw/zinc/89/61/11/343896111.db2.gz DNOCHVJEPFOPET-VIFPVBQESA-N 1 0 182.267 0.377 10 30 ACEERO C#CCC(=O)[C@@H]1C[N@@H+](C)CCCN1C 132261325 343896129 /nfs/dbraw/zinc/89/61/29/343896129.db2.gz FMNOZMWMFZBSIG-JTQLQIEISA-N 1 0 194.278 0.215 10 30 ACEERO C#CC[C@@H](O)[C@@H]1CN(C)CCC[N@@H+]1C 132281379 343896140 /nfs/dbraw/zinc/89/61/40/343896140.db2.gz KCGFXHWMRHLXOC-WDEREUQCSA-N 1 0 196.294 0.007 10 30 ACEERO C[C@@H]1SCCN(C(N)=[NH+]N)[C@H]1C 132448618 343898749 /nfs/dbraw/zinc/89/87/49/343898749.db2.gz XOKFPUIUMNDXHK-WDSKDSINSA-N 1 0 188.300 0.001 10 30 ACEERO C[C@H]1[C@@H](C)SCCN1C(N)=[NH+]N 132449014 343898981 /nfs/dbraw/zinc/89/89/81/343898981.db2.gz XOKFPUIUMNDXHK-NTSWFWBYSA-N 1 0 188.300 0.001 10 30 ACEERO C[C@H]1SCCN(C(N)=[NH+]N)[C@@H]1C 132448799 343899029 /nfs/dbraw/zinc/89/90/29/343899029.db2.gz XOKFPUIUMNDXHK-PHDIDXHHSA-N 1 0 188.300 0.001 10 30 ACEERO C[C@@H]1SCCN(C(N)=[NH+]N)[C@@H]1C 132448405 343899131 /nfs/dbraw/zinc/89/91/31/343899131.db2.gz XOKFPUIUMNDXHK-RITPCOANSA-N 1 0 188.300 0.001 10 30 ACEERO C[C@@H]1C[N@H+](CCS)C[C@@H]1N(C)C 132539824 343900163 /nfs/dbraw/zinc/90/01/63/343900163.db2.gz WANWWLWANAOFOJ-BDAKNGLRSA-N 1 0 188.340 0.798 10 30 ACEERO [NH3+]CC#Cc1cccc2c1OCC2 132544055 343900195 /nfs/dbraw/zinc/90/01/95/343900195.db2.gz ILFNNVREVBLEIE-UHFFFAOYSA-N 1 0 173.215 0.932 10 30 ACEERO C[C@H]1C[N@H+](CCS)C[C@@H]1N(C)C 132540022 343900369 /nfs/dbraw/zinc/90/03/69/343900369.db2.gz WANWWLWANAOFOJ-IUCAKERBSA-N 1 0 188.340 0.798 10 30 ACEERO C#CC[C@@H]([NH3+])c1ncc(C)cn1 132661385 343902537 /nfs/dbraw/zinc/90/25/37/343902537.db2.gz VRSQKNMGTMGTHX-MRVPVSSYSA-N 1 0 161.208 0.808 10 30 ACEERO C[C@@H]1SCCN(/C(N)=[NH+]/O)[C@@H]1C 132740411 343903041 /nfs/dbraw/zinc/90/30/41/343903041.db2.gz SHXBIIIVDVOGPD-RITPCOANSA-N 1 0 189.284 0.516 10 30 ACEERO C[C@@H]1SCCN(/C(N)=[NH+]/O)[C@H]1C 132740597 343903169 /nfs/dbraw/zinc/90/31/69/343903169.db2.gz SHXBIIIVDVOGPD-WDSKDSINSA-N 1 0 189.284 0.516 10 30 ACEERO C[C@H]1SCCN(/C(N)=[NH+]/O)[C@@H]1C 132740814 343903183 /nfs/dbraw/zinc/90/31/83/343903183.db2.gz SHXBIIIVDVOGPD-PHDIDXHHSA-N 1 0 189.284 0.516 10 30 ACEERO C[C@H]1[C@@H](C)SCCN1/C(N)=[NH+]/O 132741024 343903206 /nfs/dbraw/zinc/90/32/06/343903206.db2.gz SHXBIIIVDVOGPD-NTSWFWBYSA-N 1 0 189.284 0.516 10 30 ACEERO C[C@@H]([NH2+]CC(=O)NCC#N)C(C)(C)C 132892390 343907343 /nfs/dbraw/zinc/90/73/43/343907343.db2.gz CIKLSWRURBNANN-MRVPVSSYSA-N 1 0 197.282 0.650 10 30 ACEERO C#CC[NH2+][C@@H]1CCO[C@@H]1C 132934213 343907579 /nfs/dbraw/zinc/90/75/79/343907579.db2.gz GETRUFAILXKCGR-HTQZYQBOSA-N 1 0 139.198 0.387 10 30 ACEERO C#CC[NH2+][C@H]1CCO[C@@H]1C 132934659 343907664 /nfs/dbraw/zinc/90/76/64/343907664.db2.gz GETRUFAILXKCGR-SFYZADRCSA-N 1 0 139.198 0.387 10 30 ACEERO C#CC[NH2+][C@H]1CCO[C@H]1C 132934863 343907818 /nfs/dbraw/zinc/90/78/18/343907818.db2.gz GETRUFAILXKCGR-YUMQZZPRSA-N 1 0 139.198 0.387 10 30 ACEERO C#CC[NH2+][C@@H]1CCO[C@H]1C 132934449 343907883 /nfs/dbraw/zinc/90/78/83/343907883.db2.gz GETRUFAILXKCGR-JGVFFNPUSA-N 1 0 139.198 0.387 10 30 ACEERO O=CC[NH+]1C[C@@H]2CCC[C@H]2C1 132944858 343908137 /nfs/dbraw/zinc/90/81/37/343908137.db2.gz BXMYCYYVBTTWKN-IUCAKERBSA-N 1 0 153.225 0.917 10 30 ACEERO O=CC[N@H+]1C[C@H]2CCC[C@H]2C1 132944675 343908417 /nfs/dbraw/zinc/90/84/17/343908417.db2.gz BXMYCYYVBTTWKN-DTORHVGOSA-N 1 0 153.225 0.917 10 30 ACEERO CCc1cnccc1C(N)=[NH+]N 133028852 343910573 /nfs/dbraw/zinc/91/05/73/343910573.db2.gz BWVZKMLCSCVVBO-UHFFFAOYSA-N 1 0 164.212 0.223 10 30 ACEERO CC[C@@H]1CN(C(N)=[NH+]N)CCS1 133046912 343910936 /nfs/dbraw/zinc/91/09/36/343910936.db2.gz KTXJUTJQGDTHJX-ZCFIWIBFSA-N 1 0 188.300 0.002 10 30 ACEERO N/C(C[NH2+]C1CC=CC1)=N/O 133124738 343912004 /nfs/dbraw/zinc/91/20/04/343912004.db2.gz DWLMDZOMRFRWHG-UHFFFAOYSA-N 1 0 155.201 0.041 10 30 ACEERO C[C@H]([NH2+]C1CC=CC1)/C(N)=N/O 133126429 343912070 /nfs/dbraw/zinc/91/20/70/343912070.db2.gz JFJSAKNDGRHGEA-LURJTMIESA-N 1 0 169.228 0.430 10 30 ACEERO C=CC[NH2+][C@H]1CCO[C@H]1C 133219877 343913135 /nfs/dbraw/zinc/91/31/35/343913135.db2.gz HCIPOLRFIZYUIZ-YUMQZZPRSA-N 1 0 141.214 0.939 10 30 ACEERO C=CC[NH2+][C@H]1CCO[C@@H]1C 133219687 343913372 /nfs/dbraw/zinc/91/33/72/343913372.db2.gz HCIPOLRFIZYUIZ-SFYZADRCSA-N 1 0 141.214 0.939 10 30 ACEERO C#CCC[NH2+][C@H]1CCO[C@@H]1C 133232733 343913644 /nfs/dbraw/zinc/91/36/44/343913644.db2.gz HVUCYDVPJKLSST-BDAKNGLRSA-N 1 0 153.225 0.777 10 30 ACEERO C#CCC[NH2+][C@H]1CCO[C@H]1C 133232940 343913690 /nfs/dbraw/zinc/91/36/90/343913690.db2.gz HVUCYDVPJKLSST-IUCAKERBSA-N 1 0 153.225 0.777 10 30 ACEERO C#CCC[NH2+][C@@H]1CCO[C@@H]1C 133232315 343913718 /nfs/dbraw/zinc/91/37/18/343913718.db2.gz HVUCYDVPJKLSST-RKDXNWHRSA-N 1 0 153.225 0.777 10 30 ACEERO C#CCC[NH2+][C@@H]1CCO[C@H]1C 133232508 343913941 /nfs/dbraw/zinc/91/39/41/343913941.db2.gz HVUCYDVPJKLSST-DTWKUNHWSA-N 1 0 153.225 0.777 10 30 ACEERO COc1cc(C#CC[NH3+])ccn1 133311575 343915836 /nfs/dbraw/zinc/91/58/36/343915836.db2.gz RWOKHGZNNOJRED-UHFFFAOYSA-N 1 0 162.192 0.400 10 30 ACEERO CC1(C)CN(/C(N)=[NH+]/O)CCS1 133426268 343918848 /nfs/dbraw/zinc/91/88/48/343918848.db2.gz FCWKIMZTGDTYNL-UHFFFAOYSA-N 1 0 189.284 0.518 10 30 ACEERO C#CCC[N@H+]1C[C@@H](C)[C@@H](N(C)C)C1 133426836 343918922 /nfs/dbraw/zinc/91/89/22/343918922.db2.gz VOYRIMMLAYPGBY-MNOVXSKESA-N 1 0 180.295 0.892 10 30 ACEERO CC#CC[NH2+][C@@H]1CCO[C@H]1C 133466553 343919118 /nfs/dbraw/zinc/91/91/18/343919118.db2.gz LJDSOXDWPTVVEX-DTWKUNHWSA-N 1 0 153.225 0.777 10 30 ACEERO CC#CC[NH2+][C@H]1CCO[C@@H]1C 133466358 343919247 /nfs/dbraw/zinc/91/92/47/343919247.db2.gz LJDSOXDWPTVVEX-BDAKNGLRSA-N 1 0 153.225 0.777 10 30 ACEERO C#CCNC1(C[NH3+])C[C@@H](C)O[C@H](C)C1 133457291 343919316 /nfs/dbraw/zinc/91/93/16/343919316.db2.gz GTPDQEZAFOMZNT-NXEZZACHSA-N 1 0 196.294 0.494 10 30 ACEERO C#CCNC1(C[NH3+])C[C@H](C)O[C@@H](C)C1 133457081 343919450 /nfs/dbraw/zinc/91/94/50/343919450.db2.gz GTPDQEZAFOMZNT-UWVGGRQHSA-N 1 0 196.294 0.494 10 30 ACEERO CC#CC[NH2+][C@H]1CCO[C@H]1C 133466789 343919484 /nfs/dbraw/zinc/91/94/84/343919484.db2.gz LJDSOXDWPTVVEX-IUCAKERBSA-N 1 0 153.225 0.777 10 30 ACEERO C[N@H+](C[C@@H]1CO1)[C@@H]1CCOC1 133516796 343920970 /nfs/dbraw/zinc/92/09/70/343920970.db2.gz BJKILQWYSSLGQX-HTQZYQBOSA-N 1 0 157.213 0.106 10 30 ACEERO C[N@H+](C[C@H]1CO1)[C@@H]1CCOC1 133517028 343921053 /nfs/dbraw/zinc/92/10/53/343921053.db2.gz BJKILQWYSSLGQX-SFYZADRCSA-N 1 0 157.213 0.106 10 30 ACEERO C#CC[N@@H+](C)[C@H]1CCO[C@@H]1C 133538638 343921433 /nfs/dbraw/zinc/92/14/33/343921433.db2.gz JUISCFDXZRPJRT-BDAKNGLRSA-N 1 0 153.225 0.729 10 30 ACEERO C#CC[N@@H+](C)[C@@H]1CCO[C@H]1C 133538466 343921551 /nfs/dbraw/zinc/92/15/51/343921551.db2.gz JUISCFDXZRPJRT-DTWKUNHWSA-N 1 0 153.225 0.729 10 30 ACEERO C#C[C@H](C)[NH2+]CCOC 135159117 343955663 /nfs/dbraw/zinc/95/56/63/343955663.db2.gz SMLBOJRKGPMSNH-ZETCQYMHSA-N 1 0 127.187 0.244 10 30 ACEERO C#CC[N@@H+](C)[C@@H]1CCO[C@@H]1C 133538250 343921837 /nfs/dbraw/zinc/92/18/37/343921837.db2.gz JUISCFDXZRPJRT-RKDXNWHRSA-N 1 0 153.225 0.729 10 30 ACEERO C#C[C@H](C)[NH2+]C1CC1 135158834 343955797 /nfs/dbraw/zinc/95/57/97/343955797.db2.gz OTNUZOFNUVUWQL-LURJTMIESA-N 1 0 109.172 0.760 10 30 ACEERO C=C[C@@H](C)N1CC[NH2+]C[C@H]1C 133560028 343921987 /nfs/dbraw/zinc/92/19/87/343921987.db2.gz JFJORPMYPRPYRB-RKDXNWHRSA-N 1 0 154.257 0.855 10 30 ACEERO CC[C@@H](C#N)N1CC[NH2+]C[C@H]1C 133559297 343922051 /nfs/dbraw/zinc/92/20/51/343922051.db2.gz OYQAYBWICNNBCQ-BDAKNGLRSA-N 1 0 167.256 0.582 10 30 ACEERO C=C[C@@H](C)N1CC[NH2+]C[C@@H]1C 133556968 343922082 /nfs/dbraw/zinc/92/20/82/343922082.db2.gz JFJORPMYPRPYRB-BDAKNGLRSA-N 1 0 154.257 0.855 10 30 ACEERO CC[C@H](C#N)N1CC[NH2+]C[C@H]1C 133559513 343922112 /nfs/dbraw/zinc/92/21/12/343922112.db2.gz OYQAYBWICNNBCQ-RKDXNWHRSA-N 1 0 167.256 0.582 10 30 ACEERO C[C@H](C#N)CN1CC[NH2+]C[C@@H]1C 133557601 343922136 /nfs/dbraw/zinc/92/21/36/343922136.db2.gz ZYHDOKKDAWHUFN-BDAKNGLRSA-N 1 0 167.256 0.440 10 30 ACEERO C[C@H](C#N)N1CC[NH2+]C[C@H]1C 133558995 343922273 /nfs/dbraw/zinc/92/22/73/343922273.db2.gz LIPWFVCYSQSEFK-HTQZYQBOSA-N 1 0 153.229 0.192 10 30 ACEERO C=C[C@@H]([NH2+]C)c1nccn1C 133580531 343922574 /nfs/dbraw/zinc/92/25/74/343922574.db2.gz KQIZXMRCDJHKFN-SSDOTTSWSA-N 1 0 151.213 0.867 10 30 ACEERO C#CC[C@H]([NH3+])C1(OC)CCC1 133627048 343923164 /nfs/dbraw/zinc/92/31/64/343923164.db2.gz DREMGTABMDLRRM-QMMMGPOBSA-N 1 0 153.225 0.906 10 30 ACEERO C#C[C@@H]([NH3+])C1(OC)CCC1 133650711 343923776 /nfs/dbraw/zinc/92/37/76/343923776.db2.gz IJXRQEDTUJDUHJ-SSDOTTSWSA-N 1 0 139.198 0.516 10 30 ACEERO C#C[C@H]([NH3+])C1(OC)CCC1 133650911 343923807 /nfs/dbraw/zinc/92/38/07/343923807.db2.gz IJXRQEDTUJDUHJ-ZETCQYMHSA-N 1 0 139.198 0.516 10 30 ACEERO C[C@H](CN/C(N)=[NH+]/O)C1CC1 133741837 343925712 /nfs/dbraw/zinc/92/57/12/343925712.db2.gz DAEACROODLIIPE-RXMQYKEDSA-N 1 0 157.217 0.326 10 30 ACEERO C[C@@H](CN/C(N)=[NH+]/O)C1CC1 133741652 343925765 /nfs/dbraw/zinc/92/57/65/343925765.db2.gz DAEACROODLIIPE-YFKPBYRVSA-N 1 0 157.217 0.326 10 30 ACEERO C[C@H](O)CC[NH+]1CCC(=NO)CC1 133831103 343927773 /nfs/dbraw/zinc/92/77/73/343927773.db2.gz PRKIDDOFSMPACH-QMMMGPOBSA-N 1 0 186.255 0.683 10 30 ACEERO C[C@@H](O)CC[NH+]1CCC(=NO)CC1 133831283 343927823 /nfs/dbraw/zinc/92/78/23/343927823.db2.gz PRKIDDOFSMPACH-MRVPVSSYSA-N 1 0 186.255 0.683 10 30 ACEERO C#C[C@@H]([NH3+])[C@@H](CC)OC 133890234 343929078 /nfs/dbraw/zinc/92/90/78/343929078.db2.gz PMNJJCQVRBWKPS-RNFRBKRXSA-N 1 0 127.187 0.372 10 30 ACEERO C#CC[NH2+][C@H](C)CC#C 133895529 343929121 /nfs/dbraw/zinc/92/91/21/343929121.db2.gz LZONRRXJWLSCCQ-MRVPVSSYSA-N 1 0 121.183 0.621 10 30 ACEERO C#C[C@H]([NH3+])[C@H](CC)OC 133890440 343929141 /nfs/dbraw/zinc/92/91/41/343929141.db2.gz PMNJJCQVRBWKPS-BQBZGAKWSA-N 1 0 127.187 0.372 10 30 ACEERO C#C[C@H]([NH3+])[C@@H](CC)OC 133890623 343929218 /nfs/dbraw/zinc/92/92/18/343929218.db2.gz PMNJJCQVRBWKPS-NKWVEPMBSA-N 1 0 127.187 0.372 10 30 ACEERO CN(CCC[NH3+])c1ncccc1C#N 133925591 343929463 /nfs/dbraw/zinc/92/94/63/343929463.db2.gz ACIWLRSIYYAONL-UHFFFAOYSA-N 1 0 190.250 0.738 10 30 ACEERO CN(C)Nc1[nH+]ccc(C#N)c1N 133928466 343929754 /nfs/dbraw/zinc/92/97/54/343929754.db2.gz ULSHQYHNOOPGAD-UHFFFAOYSA-N 1 0 177.211 0.424 10 30 ACEERO CN(C)Nc1[nH+]cc(N)cc1C#N 133930249 343929785 /nfs/dbraw/zinc/92/97/85/343929785.db2.gz DXUGBNDGLKNGPC-UHFFFAOYSA-N 1 0 177.211 0.424 10 30 ACEERO C#CCC[NH2+][C@@H](C)C#C 134039448 343932227 /nfs/dbraw/zinc/93/22/27/343932227.db2.gz SWVMFQLKFZEMEY-QMMMGPOBSA-N 1 0 121.183 0.621 10 30 ACEERO C#CCC[NH2+][C@H](C)C#C 134039697 343932283 /nfs/dbraw/zinc/93/22/83/343932283.db2.gz SWVMFQLKFZEMEY-MRVPVSSYSA-N 1 0 121.183 0.621 10 30 ACEERO C#C[C@@]1(O)C[C@H](C)[N@@H+](C)C1 134095597 343933525 /nfs/dbraw/zinc/93/35/25/343933525.db2.gz UNCBEENEMCVYNC-JGVFFNPUSA-N 1 0 139.198 0.075 10 30 ACEERO C#C[C@]1(O)C[C@@H](C)[N@@H+](C)C1 134095801 343933538 /nfs/dbraw/zinc/93/35/38/343933538.db2.gz UNCBEENEMCVYNC-SFYZADRCSA-N 1 0 139.198 0.075 10 30 ACEERO C#C[C@@]1(O)C[C@@H](C)[N@@H+](C)C1 134095392 343933621 /nfs/dbraw/zinc/93/36/21/343933621.db2.gz UNCBEENEMCVYNC-HTQZYQBOSA-N 1 0 139.198 0.075 10 30 ACEERO C#C[C@]1(O)C[C@H](C)[N@@H+](C)C1 134096026 343933681 /nfs/dbraw/zinc/93/36/81/343933681.db2.gz UNCBEENEMCVYNC-YUMQZZPRSA-N 1 0 139.198 0.075 10 30 ACEERO C#CC[NH+]1CCC(NN(C)C)CC1 134152201 343935263 /nfs/dbraw/zinc/93/52/63/343935263.db2.gz JIDPMTZRDGPZCE-UHFFFAOYSA-N 1 0 181.283 0.150 10 30 ACEERO C=CC[NH2+][C@H]1CCCN(C)C1 134234498 343937331 /nfs/dbraw/zinc/93/73/31/343937331.db2.gz XDBYJRWCOXMCGU-VIFPVBQESA-N 1 0 154.257 0.856 10 30 ACEERO C=CC[NH2+][C@@H]1CCCN(C)C1 134234524 343937593 /nfs/dbraw/zinc/93/75/93/343937593.db2.gz XDBYJRWCOXMCGU-SECBINFHSA-N 1 0 154.257 0.856 10 30 ACEERO C[N@@H+]1CCC[C@H](NCCC#N)C1 134245112 343938019 /nfs/dbraw/zinc/93/80/19/343938019.db2.gz GRTLUTUACFRTJP-VIFPVBQESA-N 1 0 167.256 0.584 10 30 ACEERO CC(C)=CC(=O)[C@]1([NH3+])CCOC1 135418472 343962332 /nfs/dbraw/zinc/96/23/32/343962332.db2.gz DPCAVPRDEPDSTL-VIFPVBQESA-N 1 0 169.224 0.640 10 30 ACEERO C#CCC[C@]1(O)CCC[N@@H+](C)C1 134350777 343941022 /nfs/dbraw/zinc/94/10/22/343941022.db2.gz QCJFYRXVQYKYSW-JTQLQIEISA-N 1 0 167.252 0.857 10 30 ACEERO C#CCC[C@@]1(O)CCC[N@@H+](C)C1 134350751 343941229 /nfs/dbraw/zinc/94/12/29/343941229.db2.gz QCJFYRXVQYKYSW-SNVBAGLBSA-N 1 0 167.252 0.857 10 30 ACEERO CC[C@@H]1CCCCCN1C(N)=[NH+]N 134363804 343941237 /nfs/dbraw/zinc/94/12/37/343941237.db2.gz DAVRSVVYPMIYSY-MRVPVSSYSA-N 1 0 184.287 0.829 10 30 ACEERO CC[C@@H](C#N)[C@]1(O)CCC[N@H+](C)C1 134369011 343941811 /nfs/dbraw/zinc/94/18/11/343941811.db2.gz MAEZPUOMERMRRQ-UWVGGRQHSA-N 1 0 182.267 0.993 10 30 ACEERO CC[C@@H](C#N)[C@@]1(O)CCC[N@H+](C)C1 134369055 343942101 /nfs/dbraw/zinc/94/21/01/343942101.db2.gz MAEZPUOMERMRRQ-VHSXEESVSA-N 1 0 182.267 0.993 10 30 ACEERO C#CCN(C)c1ncc(C[NH3+])c(C)n1 134496445 343943787 /nfs/dbraw/zinc/94/37/87/343943787.db2.gz FMWSYFIHOMDJTN-UHFFFAOYSA-N 1 0 190.250 0.313 10 30 ACEERO N/C(C[N@@H+]1CC[C@H]2CCCC[C@@H]21)=N\O 134823082 343949505 /nfs/dbraw/zinc/94/95/05/343949505.db2.gz ASUNZAAFKFAGPD-BDAKNGLRSA-N 1 0 197.282 0.997 10 30 ACEERO N/C(=[NH+]\O)N1CC[C@H]2CCCC[C@H]21 134838092 343949571 /nfs/dbraw/zinc/94/95/71/343949571.db2.gz SLXSSMZQDWZIAY-HTQZYQBOSA-N 1 0 183.255 0.955 10 30 ACEERO N/C(C[N@@H+]1CC[C@H]2CCCC[C@H]21)=N\O 134823059 343949666 /nfs/dbraw/zinc/94/96/66/343949666.db2.gz ASUNZAAFKFAGPD-RKDXNWHRSA-N 1 0 197.282 0.997 10 30 ACEERO N[NH+]=C(N)N1CC[C@@H]2CCCC[C@H]21 134824076 343949688 /nfs/dbraw/zinc/94/96/88/343949688.db2.gz DOKZZOQPUNBDAD-JGVFFNPUSA-N 1 0 182.271 0.439 10 30 ACEERO N/C(C[N@@H+]1CC[C@@H]2CCCC[C@H]21)=N\O 134823023 343949689 /nfs/dbraw/zinc/94/96/89/343949689.db2.gz ASUNZAAFKFAGPD-DTWKUNHWSA-N 1 0 197.282 0.997 10 30 ACEERO N[NH+]=C(N)N1CC[C@@H]2CCCC[C@@H]21 134824099 343949782 /nfs/dbraw/zinc/94/97/82/343949782.db2.gz DOKZZOQPUNBDAD-YUMQZZPRSA-N 1 0 182.271 0.439 10 30 ACEERO N/C(=[NH+]\O)N1CC[C@@H]2CCCC[C@@H]21 134838076 343949882 /nfs/dbraw/zinc/94/98/82/343949882.db2.gz SLXSSMZQDWZIAY-YUMQZZPRSA-N 1 0 183.255 0.955 10 30 ACEERO N[NH+]=C(N)N1CC[C@H]2CCCC[C@@H]21 134824136 343949910 /nfs/dbraw/zinc/94/99/10/343949910.db2.gz DOKZZOQPUNBDAD-SFYZADRCSA-N 1 0 182.271 0.439 10 30 ACEERO N/C(=[NH+]\O)N1CC[C@@H]2CCCC[C@H]21 134838053 343949977 /nfs/dbraw/zinc/94/99/77/343949977.db2.gz SLXSSMZQDWZIAY-JGVFFNPUSA-N 1 0 183.255 0.955 10 30 ACEERO N/C(C[N@@H+]1CC[C@@H]2CCCC[C@@H]21)=N\O 134823042 343950018 /nfs/dbraw/zinc/95/00/18/343950018.db2.gz ASUNZAAFKFAGPD-IUCAKERBSA-N 1 0 197.282 0.997 10 30 ACEERO CC[C@H](CC#N)N1CC[NH2+]C[C@H]1C 134852387 343950219 /nfs/dbraw/zinc/95/02/19/343950219.db2.gz DIYDEVGOBMBFAR-NXEZZACHSA-N 1 0 181.283 0.972 10 30 ACEERO CC[C@@H](CC#N)N1CC[NH2+]C[C@H]1C 134852365 343950546 /nfs/dbraw/zinc/95/05/46/343950546.db2.gz DIYDEVGOBMBFAR-ZJUUUORDSA-N 1 0 181.283 0.972 10 30 ACEERO C#CCNC(=O)[C@@]1(C)CCC[C@H]1[NH3+] 134926961 343951173 /nfs/dbraw/zinc/95/11/73/343951173.db2.gz CJFYEGJVFLGRQI-SCZZXKLOSA-N 1 0 180.251 0.253 10 30 ACEERO C=CCNC(=O)[C@]1(C)CCC[C@@H]1[NH3+] 134926858 343951185 /nfs/dbraw/zinc/95/11/85/343951185.db2.gz LATFMYNVWCCTSC-WCBMZHEXSA-N 1 0 182.267 0.806 10 30 ACEERO C=CCNC(=O)[C@]1(C)CCC[C@H]1[NH3+] 134926894 343951208 /nfs/dbraw/zinc/95/12/08/343951208.db2.gz LATFMYNVWCCTSC-PSASIEDQSA-N 1 0 182.267 0.806 10 30 ACEERO C=CCNC(=O)[C@@]1(C)CCC[C@H]1[NH3+] 134926878 343951257 /nfs/dbraw/zinc/95/12/57/343951257.db2.gz LATFMYNVWCCTSC-SCZZXKLOSA-N 1 0 182.267 0.806 10 30 ACEERO C#CCNC(=O)[C@]1(C)CCC[C@@H]1[NH3+] 134926941 343951376 /nfs/dbraw/zinc/95/13/76/343951376.db2.gz CJFYEGJVFLGRQI-WCBMZHEXSA-N 1 0 180.251 0.253 10 30 ACEERO C=CCNC(=O)[C@@]1(C)CCC[C@@H]1[NH3+] 134926837 343951399 /nfs/dbraw/zinc/95/13/99/343951399.db2.gz LATFMYNVWCCTSC-WPRPVWTQSA-N 1 0 182.267 0.806 10 30 ACEERO C#CCNC(=O)[C@@]1(C)CCC[C@@H]1[NH3+] 134926922 343951411 /nfs/dbraw/zinc/95/14/11/343951411.db2.gz CJFYEGJVFLGRQI-WPRPVWTQSA-N 1 0 180.251 0.253 10 30 ACEERO C[C@]1(C(=O)NCC#N)CCC[C@H]1[NH3+] 134935313 343951611 /nfs/dbraw/zinc/95/16/11/343951611.db2.gz FFWWQPATNOTUIZ-APPZFPTMSA-N 1 0 181.239 0.144 10 30 ACEERO C#CCCNC(=O)[C@]1(C)CCC[C@@H]1[NH3+] 134940832 343951671 /nfs/dbraw/zinc/95/16/71/343951671.db2.gz CBZYHMKIHHXIJI-GXSJLCMTSA-N 1 0 194.278 0.643 10 30 ACEERO C#CCCNC(=O)[C@@]1(C)CCC[C@@H]1[NH3+] 134940811 343951793 /nfs/dbraw/zinc/95/17/93/343951793.db2.gz CBZYHMKIHHXIJI-ONGXEEELSA-N 1 0 194.278 0.643 10 30 ACEERO C[C@@]1(C(=O)NCC#N)CCC[C@H]1[NH3+] 134935334 343951774 /nfs/dbraw/zinc/95/17/74/343951774.db2.gz FFWWQPATNOTUIZ-VXNVDRBHSA-N 1 0 181.239 0.144 10 30 ACEERO C#CCCNC(=O)[C@@]1(C)CCC[C@H]1[NH3+] 134940848 343951827 /nfs/dbraw/zinc/95/18/27/343951827.db2.gz CBZYHMKIHHXIJI-KOLCDFICSA-N 1 0 194.278 0.643 10 30 ACEERO C#CCCNC(=O)[C@]1(C)CCC[C@H]1[NH3+] 134940868 343951833 /nfs/dbraw/zinc/95/18/33/343951833.db2.gz CBZYHMKIHHXIJI-MWLCHTKSSA-N 1 0 194.278 0.643 10 30 ACEERO C[C@@]1(C(=O)NO)CCC[C@H]1[NH3+] 134940441 343951886 /nfs/dbraw/zinc/95/18/86/343951886.db2.gz OCVZLTSKTAAWOM-IYSWYEEDSA-N 1 0 158.201 0.009 10 30 ACEERO C[C@@]1(C(=O)NO)CCC[C@@H]1[NH3+] 134940403 343952073 /nfs/dbraw/zinc/95/20/73/343952073.db2.gz OCVZLTSKTAAWOM-CAHLUQPWSA-N 1 0 158.201 0.009 10 30 ACEERO CC(C)(C(=O)NO)[C@@H]1CCC[NH2+]C1 135080550 343954153 /nfs/dbraw/zinc/95/41/53/343954153.db2.gz CWVINJPPZQXTIJ-SSDOTTSWSA-N 1 0 186.255 0.518 10 30 ACEERO CC(C)(C(=O)NO)[C@H]1CCC[NH2+]C1 135080568 343954455 /nfs/dbraw/zinc/95/44/55/343954455.db2.gz CWVINJPPZQXTIJ-ZETCQYMHSA-N 1 0 186.255 0.518 10 30 ACEERO Cc1ccnc(NCC[NH3+])c1C#N 135137917 343955174 /nfs/dbraw/zinc/95/51/74/343955174.db2.gz ADGOCUBPEJLMHG-UHFFFAOYSA-N 1 0 176.223 0.632 10 30 ACEERO C#C[C@@H](C)N1CCC[NH2+]CC1 135158801 343955606 /nfs/dbraw/zinc/95/56/06/343955606.db2.gz ZFWMBUOEQSOWLK-SECBINFHSA-N 1 0 152.241 0.303 10 30 ACEERO C#C[C@H](C)N1CCC[NH2+]CC1 135158780 343955704 /nfs/dbraw/zinc/95/57/04/343955704.db2.gz ZFWMBUOEQSOWLK-VIFPVBQESA-N 1 0 152.241 0.303 10 30 ACEERO C#C[C@H](C)[NH2+]CC=C 135158922 343955738 /nfs/dbraw/zinc/95/57/38/343955738.db2.gz HEQLPQAWFLBWLZ-ZETCQYMHSA-N 1 0 109.172 0.784 10 30 ACEERO C#C[C@@H](C)[NH2+]CCOC 135159136 343955776 /nfs/dbraw/zinc/95/57/76/343955776.db2.gz SMLBOJRKGPMSNH-SSDOTTSWSA-N 1 0 127.187 0.244 10 30 ACEERO C#C[C@@H](C)[NH2+]C1CC1 135158852 343955794 /nfs/dbraw/zinc/95/57/94/343955794.db2.gz OTNUZOFNUVUWQL-ZCFIWIBFSA-N 1 0 109.172 0.760 10 30 ACEERO C#C[C@@H](C)[NH2+]CC=C 135158943 343955828 /nfs/dbraw/zinc/95/58/28/343955828.db2.gz HEQLPQAWFLBWLZ-SSDOTTSWSA-N 1 0 109.172 0.784 10 30 ACEERO C#C[C@@H](C)[NH2+][C@H]1CCN(C)C1 135168026 343956109 /nfs/dbraw/zinc/95/61/09/343956109.db2.gz WLUMURMBJVNYQB-BDAKNGLRSA-N 1 0 152.241 0.302 10 30 ACEERO C#C[C@H](C)[NH2+][C@@H]1CCN(C)C1 135167968 343956180 /nfs/dbraw/zinc/95/61/80/343956180.db2.gz WLUMURMBJVNYQB-DTWKUNHWSA-N 1 0 152.241 0.302 10 30 ACEERO C#C[C@H](C)[NH2+][C@H]1CCCC[C@@H]1O 135169175 343956236 /nfs/dbraw/zinc/95/62/36/343956236.db2.gz UBHNBMXPIFQOTK-GUBZILKMSA-N 1 0 167.252 0.901 10 30 ACEERO C#C[C@H](C)[NH2+]C(C)(C)CO 135166305 343956240 /nfs/dbraw/zinc/95/62/40/343956240.db2.gz TWRVEXWUYCJZFD-ZETCQYMHSA-N 1 0 141.214 0.369 10 30 ACEERO C#C[C@H](C)[NH2+][C@@H]1CCCC[C@@H]1O 135169137 343956254 /nfs/dbraw/zinc/95/62/54/343956254.db2.gz UBHNBMXPIFQOTK-AEJSXWLSSA-N 1 0 167.252 0.901 10 30 ACEERO C#C[C@@H](C)[NH2+]C(C)(C)CO 135166320 343956260 /nfs/dbraw/zinc/95/62/60/343956260.db2.gz TWRVEXWUYCJZFD-SSDOTTSWSA-N 1 0 141.214 0.369 10 30 ACEERO C#C[C@H](C)[NH2+][C@H]1CCN(C)C1 135168006 343956297 /nfs/dbraw/zinc/95/62/97/343956297.db2.gz WLUMURMBJVNYQB-IUCAKERBSA-N 1 0 152.241 0.302 10 30 ACEERO C#C[C@@H](C)[NH2+][C@@H]1CCN(C)C1 135167988 343956320 /nfs/dbraw/zinc/95/63/20/343956320.db2.gz WLUMURMBJVNYQB-RKDXNWHRSA-N 1 0 152.241 0.302 10 30 ACEERO C#C[C@H](C)N1C[C@H](C)[NH2+]C[C@@H]1C 135173475 343956433 /nfs/dbraw/zinc/95/64/33/343956433.db2.gz BSPRKNZLIJZGGO-GUBZILKMSA-N 1 0 166.268 0.690 10 30 ACEERO C#C[C@H](C)N1CC[NH2+][C@H](C)C1 135173503 343956463 /nfs/dbraw/zinc/95/64/63/343956463.db2.gz PFIDGNGTPPMERL-BDAKNGLRSA-N 1 0 152.241 0.302 10 30 ACEERO C#C[C@H](C)N1CC[C@H]([NH3+])C1 135173603 343956516 /nfs/dbraw/zinc/95/65/16/343956516.db2.gz QYRVWPVTYMCFTO-YUMQZZPRSA-N 1 0 138.214 0.041 10 30 ACEERO C#C[C@@H](C)N1CCCC[C@@H]1C[NH3+] 135173379 343956527 /nfs/dbraw/zinc/95/65/27/343956527.db2.gz BGGYGRMDLMELCZ-NXEZZACHSA-N 1 0 166.268 0.821 10 30 ACEERO C#C[C@H](C)N1CCCC[C@@H]1C[NH3+] 135173356 343956541 /nfs/dbraw/zinc/95/65/41/343956541.db2.gz BGGYGRMDLMELCZ-VHSXEESVSA-N 1 0 166.268 0.821 10 30 ACEERO C#C[C@H](C)N1C[C@@H](C)[NH2+]C[C@H]1C 135173414 343956567 /nfs/dbraw/zinc/95/65/67/343956567.db2.gz BSPRKNZLIJZGGO-KXUCPTDWSA-N 1 0 166.268 0.690 10 30 ACEERO C#C[C@H](C)N1CCC[C@@H]1C[NH2+]C 135173672 343956573 /nfs/dbraw/zinc/95/65/73/343956573.db2.gz MSHQVNWWHKTGEZ-VHSXEESVSA-N 1 0 166.268 0.692 10 30 ACEERO C#C[C@H](C)[NH2+]CC(C)(C)O 135170672 343956579 /nfs/dbraw/zinc/95/65/79/343956579.db2.gz KMZQGMLHJPIREM-ZETCQYMHSA-N 1 0 141.214 0.369 10 30 ACEERO C#C[C@@H](C)[NH2+][C@H]1CCCC[C@@H]1O 135169191 343956601 /nfs/dbraw/zinc/95/66/01/343956601.db2.gz UBHNBMXPIFQOTK-UTLUCORTSA-N 1 0 167.252 0.901 10 30 ACEERO C#C[C@@H](C)[NH2+]CC(C)(C)O 135170694 343956750 /nfs/dbraw/zinc/95/67/50/343956750.db2.gz KMZQGMLHJPIREM-SSDOTTSWSA-N 1 0 141.214 0.369 10 30 ACEERO C#C[C@H](C)N1CC[C@@H]([NH3+])C1 135173556 343956678 /nfs/dbraw/zinc/95/66/78/343956678.db2.gz QYRVWPVTYMCFTO-JGVFFNPUSA-N 1 0 138.214 0.041 10 30 ACEERO C#C[C@@H](C)N1CC[C@H]([NH3+])C1 135173620 343956685 /nfs/dbraw/zinc/95/66/85/343956685.db2.gz QYRVWPVTYMCFTO-SFYZADRCSA-N 1 0 138.214 0.041 10 30 ACEERO C#C[C@@H](C)N1CC[C@@H]([NH3+])C1 135173574 343956698 /nfs/dbraw/zinc/95/66/98/343956698.db2.gz QYRVWPVTYMCFTO-HTQZYQBOSA-N 1 0 138.214 0.041 10 30 ACEERO C#C[C@H](C)N1CCC[C@H]([NH3+])C1 135173248 343956704 /nfs/dbraw/zinc/95/67/04/343956704.db2.gz CRDFSAPNXZYNMR-IUCAKERBSA-N 1 0 152.241 0.431 10 30 ACEERO C#C[C@H](C)N1C[C@@H](C)[NH2+]C[C@@H]1C 135173436 343956717 /nfs/dbraw/zinc/95/67/17/343956717.db2.gz BSPRKNZLIJZGGO-UTLUCORTSA-N 1 0 166.268 0.690 10 30 ACEERO C#C[C@@H](C)N1CCC[C@H]([NH3+])C1 135173269 343956730 /nfs/dbraw/zinc/95/67/30/343956730.db2.gz CRDFSAPNXZYNMR-BDAKNGLRSA-N 1 0 152.241 0.431 10 30 ACEERO C#C[C@H](C)[NH2+]CC1(O)CCCC1 135170719 343956736 /nfs/dbraw/zinc/95/67/36/343956736.db2.gz HUMDFNKVARKDTM-VIFPVBQESA-N 1 0 167.252 0.903 10 30 ACEERO C#C[C@@H](C)[NH2+]CC1(O)CCCC1 135170741 343956757 /nfs/dbraw/zinc/95/67/57/343956757.db2.gz HUMDFNKVARKDTM-SECBINFHSA-N 1 0 167.252 0.903 10 30 ACEERO C#C[C@@H](C)N1CCC[C@@H]1C[NH2+]C 135173690 343956771 /nfs/dbraw/zinc/95/67/71/343956771.db2.gz MSHQVNWWHKTGEZ-NXEZZACHSA-N 1 0 166.268 0.692 10 30 ACEERO C#C[C@@H](C)N1CC[NH2+]C[C@H]1C 135173799 343956788 /nfs/dbraw/zinc/95/67/88/343956788.db2.gz CIRXXGBFLGOLRJ-RKDXNWHRSA-N 1 0 152.241 0.302 10 30 ACEERO C#C[C@H](C)N1CC[NH2+]C[C@@H]1C 135173725 343956801 /nfs/dbraw/zinc/95/68/01/343956801.db2.gz CIRXXGBFLGOLRJ-IUCAKERBSA-N 1 0 152.241 0.302 10 30 ACEERO C#C[C@H](C)N1CC[NH2+]C[C@H]1C 135173775 343956817 /nfs/dbraw/zinc/95/68/17/343956817.db2.gz CIRXXGBFLGOLRJ-DTWKUNHWSA-N 1 0 152.241 0.302 10 30 ACEERO C#C[C@H](C)N1CC[NH2+][C@@H](C)C1 135173522 343956828 /nfs/dbraw/zinc/95/68/28/343956828.db2.gz PFIDGNGTPPMERL-IUCAKERBSA-N 1 0 152.241 0.302 10 30 ACEERO C#C[C@H](C)N1C[C@H](C)[NH2+]C[C@H]1C 135173456 343956831 /nfs/dbraw/zinc/95/68/31/343956831.db2.gz BSPRKNZLIJZGGO-LPEHRKFASA-N 1 0 166.268 0.690 10 30 ACEERO C#C[C@@H](C)N1CC[NH2+]C[C@@H]1C 135173750 343956842 /nfs/dbraw/zinc/95/68/42/343956842.db2.gz CIRXXGBFLGOLRJ-BDAKNGLRSA-N 1 0 152.241 0.302 10 30 ACEERO Cc1ccnc(N(C)CC[NH3+])c1C#N 135198520 343957020 /nfs/dbraw/zinc/95/70/20/343957020.db2.gz SWKRMNHMJBRICQ-UHFFFAOYSA-N 1 0 190.250 0.657 10 30 ACEERO C[NH2+]CCNc1nccc(C)c1C#N 135198245 343957034 /nfs/dbraw/zinc/95/70/34/343957034.db2.gz SQDFGXCSOYUFCD-UHFFFAOYSA-N 1 0 190.250 0.893 10 30 ACEERO C[C@@H]1CC[N@H+](C/C(N)=N/O)C[C@@H]1C 135200610 343957130 /nfs/dbraw/zinc/95/71/30/343957130.db2.gz CLMRSPCRBWSTFY-SFYZADRCSA-N 1 0 185.271 0.711 10 30 ACEERO Cc1ccnc(OCC[NH3+])c1C#N 135215086 343957163 /nfs/dbraw/zinc/95/71/63/343957163.db2.gz XDISIZWZUXQJCO-UHFFFAOYSA-N 1 0 177.207 0.599 10 30 ACEERO Cc1ccnc(NC2C[NH2+]C2)c1C#N 135205788 343957197 /nfs/dbraw/zinc/95/71/97/343957197.db2.gz UNDJWMUFZDASLL-UHFFFAOYSA-N 1 0 188.234 0.645 10 30 ACEERO C[C@H]1CC[N@H+](C/C(N)=N/O)C[C@@H]1C 135200627 343957204 /nfs/dbraw/zinc/95/72/04/343957204.db2.gz CLMRSPCRBWSTFY-YUMQZZPRSA-N 1 0 185.271 0.711 10 30 ACEERO CC1(C)CN(C(N)=[NH+]N)CCS1 135214193 343957422 /nfs/dbraw/zinc/95/74/22/343957422.db2.gz LQKIOGNDHOLVID-UHFFFAOYSA-N 1 0 188.300 0.002 10 30 ACEERO C#CC(=O)[C@@H]([NH3+])[C@@H](C)CC 135340213 343958503 /nfs/dbraw/zinc/95/85/03/343958503.db2.gz ITXFZEPJADQXHM-XPUUQOCRSA-N 1 0 139.198 0.562 10 30 ACEERO C#CC(=O)C(C)(C)[NH2+]CC 135342220 343958510 /nfs/dbraw/zinc/95/85/10/343958510.db2.gz GLOHYVPKHAKBCG-UHFFFAOYSA-N 1 0 139.198 0.577 10 30 ACEERO C#CC(=O)C(C)(C)C(C)(C)[NH3+] 135343379 343958524 /nfs/dbraw/zinc/95/85/24/343958524.db2.gz DORYQCSOIBCWCY-UHFFFAOYSA-N 1 0 153.225 0.952 10 30 ACEERO C#CC(=O)[C@@]1(C(F)(F)F)CC[NH2+]C1 135343260 343958529 /nfs/dbraw/zinc/95/85/29/343958529.db2.gz UGUANVJHQVSNHD-SSDOTTSWSA-N 1 0 191.152 0.731 10 30 ACEERO C#CC(=O)C[NH2+]C(C)C 135340545 343958538 /nfs/dbraw/zinc/95/85/38/343958538.db2.gz ZQWDHKUMUBERNS-UHFFFAOYSA-N 1 0 125.171 0.187 10 30 ACEERO C#CC(=O)CC[C@@H](C)[NH3+] 135343072 343958582 /nfs/dbraw/zinc/95/85/82/343958582.db2.gz ITHBQFSZRUKIBG-ZCFIWIBFSA-N 1 0 125.171 0.316 10 30 ACEERO C#CC(=O)[C@H]([NH3+])CC(C)C 135340355 343958586 /nfs/dbraw/zinc/95/85/86/343958586.db2.gz LIHNJLGUDNJGBY-SSDOTTSWSA-N 1 0 139.198 0.562 10 30 ACEERO C#CC(=O)[C@@H]([NH3+])CCC 135340494 343958591 /nfs/dbraw/zinc/95/85/91/343958591.db2.gz JOBZKWKJKNPIAP-LURJTMIESA-N 1 0 125.171 0.316 10 30 ACEERO C#CC(=O)[C@H](C[NH3+])C(C)C 135343408 343958603 /nfs/dbraw/zinc/95/86/03/343958603.db2.gz ZECAELJVWYWYBB-SSDOTTSWSA-N 1 0 139.198 0.420 10 30 ACEERO C#CC(=O)[C@H]([NH3+])[C@H](C)CC 135340227 343958659 /nfs/dbraw/zinc/95/86/59/343958659.db2.gz ITXFZEPJADQXHM-HTRCEHHLSA-N 1 0 139.198 0.562 10 30 ACEERO C#CC(=O)[C@](C)([NH3+])CCC 135340838 343958668 /nfs/dbraw/zinc/95/86/68/343958668.db2.gz GITKIHICXPOTMN-MRVPVSSYSA-N 1 0 139.198 0.706 10 30 ACEERO C#CC(=O)C[NH2+]CCC 135341692 343958675 /nfs/dbraw/zinc/95/86/75/343958675.db2.gz DAHGXUMWKLCDTQ-UHFFFAOYSA-N 1 0 125.171 0.188 10 30 ACEERO C#CC(=O)[C@@H](C[NH3+])C(C)C 135343431 343958683 /nfs/dbraw/zinc/95/86/83/343958683.db2.gz ZECAELJVWYWYBB-ZETCQYMHSA-N 1 0 139.198 0.420 10 30 ACEERO C#CC(=O)[C@@H]1CC12CC[NH2+]CC2 135343288 343958696 /nfs/dbraw/zinc/95/86/96/343958696.db2.gz UGFLXSUKUUTKRZ-QMMMGPOBSA-N 1 0 163.220 0.578 10 30 ACEERO C#CC(=O)CC[C@H](C)[NH3+] 135343054 343958698 /nfs/dbraw/zinc/95/86/98/343958698.db2.gz ITHBQFSZRUKIBG-LURJTMIESA-N 1 0 125.171 0.316 10 30 ACEERO C#CC(=O)[C@]1(C(F)(F)F)CC[NH2+]C1 135343242 343958704 /nfs/dbraw/zinc/95/87/04/343958704.db2.gz UGUANVJHQVSNHD-ZETCQYMHSA-N 1 0 191.152 0.731 10 30 ACEERO C#CC(=O)[C@]1(CC)CCC[NH2+]C1 135342569 343958730 /nfs/dbraw/zinc/95/87/30/343958730.db2.gz KGLHGNANBYNUPP-SNVBAGLBSA-N 1 0 165.236 0.969 10 30 ACEERO C#CC(=O)[C@H]1CC12CC[NH2+]CC2 135343304 343958753 /nfs/dbraw/zinc/95/87/53/343958753.db2.gz UGFLXSUKUUTKRZ-MRVPVSSYSA-N 1 0 163.220 0.578 10 30 ACEERO C#CC(=O)[C@@]1(CC)CCC[NH2+]C1 135342550 343958760 /nfs/dbraw/zinc/95/87/60/343958760.db2.gz KGLHGNANBYNUPP-JTQLQIEISA-N 1 0 165.236 0.969 10 30 ACEERO C#CC(=O)[C@H]([NH3+])CCC 135340519 343958762 /nfs/dbraw/zinc/95/87/62/343958762.db2.gz JOBZKWKJKNPIAP-ZCFIWIBFSA-N 1 0 125.171 0.316 10 30 ACEERO C#CC(=O)CCC(C)(C)[NH3+] 135343027 343958771 /nfs/dbraw/zinc/95/87/71/343958771.db2.gz LPYMIUOCUGZWGY-UHFFFAOYSA-N 1 0 139.198 0.706 10 30 ACEERO C#CC(=O)[C@@H]([NH3+])[C@H](C)CC 135340193 343958776 /nfs/dbraw/zinc/95/87/76/343958776.db2.gz ITXFZEPJADQXHM-SVRRBLITSA-N 1 0 139.198 0.562 10 30 ACEERO C#CC(=O)[C@@](C)([NH3+])CCC 135340820 343958781 /nfs/dbraw/zinc/95/87/81/343958781.db2.gz GITKIHICXPOTMN-QMMMGPOBSA-N 1 0 139.198 0.706 10 30 ACEERO C#CC(=O)[C@@H](CC)C[NH3+] 135343617 343958785 /nfs/dbraw/zinc/95/87/85/343958785.db2.gz IKAVLKUUFDCABM-LURJTMIESA-N 1 0 125.171 0.174 10 30 ACEERO C#CC(=O)C(C)(C)[NH2+]C 135342248 343958792 /nfs/dbraw/zinc/95/87/92/343958792.db2.gz HTPFTEGFVJUCEQ-UHFFFAOYSA-N 1 0 125.171 0.187 10 30 ACEERO C#CC(=O)C1(CC)CC[NH2+]CC1 135342480 343958808 /nfs/dbraw/zinc/95/88/08/343958808.db2.gz HSTCRNPJGGHESG-UHFFFAOYSA-N 1 0 165.236 0.969 10 30 ACEERO C#CC(=O)[C@H]([NH3+])[C@@H](C)CC 135340249 343958823 /nfs/dbraw/zinc/95/88/23/343958823.db2.gz ITXFZEPJADQXHM-POYBYMJQSA-N 1 0 139.198 0.562 10 30 ACEERO C#CC(=O)[C@H](CC)C[NH3+] 135343636 343958826 /nfs/dbraw/zinc/95/88/26/343958826.db2.gz IKAVLKUUFDCABM-ZCFIWIBFSA-N 1 0 125.171 0.174 10 30 ACEERO C#CC(=O)[C@@H]([NH3+])CC(C)C 135340333 343958836 /nfs/dbraw/zinc/95/88/36/343958836.db2.gz LIHNJLGUDNJGBY-ZETCQYMHSA-N 1 0 139.198 0.562 10 30 ACEERO C#CC(=O)[C@H](C)CC[NH3+] 135346985 343959043 /nfs/dbraw/zinc/95/90/43/343959043.db2.gz CVMCKGLGROASMO-ZCFIWIBFSA-N 1 0 125.171 0.174 10 30 ACEERO C#CC(=O)[C@@](C)([NH3+])CC 135346277 343959037 /nfs/dbraw/zinc/95/90/37/343959037.db2.gz AONIVEIKZPZZMZ-ZETCQYMHSA-N 1 0 125.171 0.316 10 30 ACEERO C#CC(=O)[C@@H]1CCCC[C@@H]1C[NH3+] 135345139 343959071 /nfs/dbraw/zinc/95/90/71/343959071.db2.gz VIERRGKENXNXKD-RKDXNWHRSA-N 1 0 165.236 0.954 10 30 ACEERO C#CC(=O)c1csc([C@H](C)[NH3+])n1 135345359 343959143 /nfs/dbraw/zinc/95/91/43/343959143.db2.gz ZPBORMBDRMEQTD-YFKPBYRVSA-N 1 0 180.232 0.979 10 30 ACEERO C#CC(=O)[C@](C)([NH3+])CC 135346295 343959151 /nfs/dbraw/zinc/95/91/51/343959151.db2.gz AONIVEIKZPZZMZ-SSDOTTSWSA-N 1 0 125.171 0.316 10 30 ACEERO C#CC(=O)C[NH2+]C(C)(C)C 135346087 343959162 /nfs/dbraw/zinc/95/91/62/343959162.db2.gz FQBHYFPDTVMBSU-UHFFFAOYSA-N 1 0 139.198 0.577 10 30 ACEERO C#CC(=O)[C@@H](C)CC[NH3+] 135346967 343959193 /nfs/dbraw/zinc/95/91/93/343959193.db2.gz CVMCKGLGROASMO-LURJTMIESA-N 1 0 125.171 0.174 10 30 ACEERO C#CC(=O)[C@@H](C)C[NH2+]C 135345580 343959197 /nfs/dbraw/zinc/95/91/97/343959197.db2.gz NMXSTFUIBDGYBG-LURJTMIESA-N 1 0 125.171 0.044 10 30 ACEERO C#CC(=O)[C@H](C)C[NH2+]C 135345604 343959200 /nfs/dbraw/zinc/95/92/00/343959200.db2.gz NMXSTFUIBDGYBG-ZCFIWIBFSA-N 1 0 125.171 0.044 10 30 ACEERO C#CC(=O)C([NH3+])(CC)CC 135346586 343959203 /nfs/dbraw/zinc/95/92/03/343959203.db2.gz SBPOAYAVJJYTNX-UHFFFAOYSA-N 1 0 139.198 0.706 10 30 ACEERO C#CC(=O)[C@H]1CCCC[C@H]1C[NH3+] 135345193 343959206 /nfs/dbraw/zinc/95/92/06/343959206.db2.gz VIERRGKENXNXKD-IUCAKERBSA-N 1 0 165.236 0.954 10 30 ACEERO C#CC(=O)CC(C)(C)[NH3+] 135344639 343959225 /nfs/dbraw/zinc/95/92/25/343959225.db2.gz MJNPNTMHNSJZTC-UHFFFAOYSA-N 1 0 125.171 0.316 10 30 ACEERO C#CC(=O)[C@H]1CCCC[C@@H]1C[NH3+] 135345153 343959242 /nfs/dbraw/zinc/95/92/42/343959242.db2.gz VIERRGKENXNXKD-BDAKNGLRSA-N 1 0 165.236 0.954 10 30 ACEERO C#CC(=O)[C@@H]1CCCC[C@H]1C[NH3+] 135345173 343959323 /nfs/dbraw/zinc/95/93/23/343959323.db2.gz VIERRGKENXNXKD-DTWKUNHWSA-N 1 0 165.236 0.954 10 30 ACEERO C#CC(=O)c1csc([C@@H](C)[NH3+])n1 135345376 343959357 /nfs/dbraw/zinc/95/93/57/343959357.db2.gz ZPBORMBDRMEQTD-RXMQYKEDSA-N 1 0 180.232 0.979 10 30 ACEERO C#CC(=O)C1CCC(C[NH3+])CC1 135346555 343959387 /nfs/dbraw/zinc/95/93/87/343959387.db2.gz FKYATBGZPFXBMU-UHFFFAOYSA-N 1 0 165.236 0.954 10 30 ACEERO C#CC(=O)[C@](C)(CC)C[NH3+] 135349209 343959563 /nfs/dbraw/zinc/95/95/63/343959563.db2.gz QKFRSBZDVXGYHN-MRVPVSSYSA-N 1 0 139.198 0.564 10 30 ACEERO C#CC(=O)[C@@H](C)[C@@H](C)[NH3+] 135349385 343959570 /nfs/dbraw/zinc/95/95/70/343959570.db2.gz ZIQDDLWJESURBO-NTSWFWBYSA-N 1 0 125.171 0.172 10 30 ACEERO C#CC(=O)c1ccnc(C[NH3+])c1 135347966 343959577 /nfs/dbraw/zinc/95/95/77/343959577.db2.gz PMZAQHMMBZQXCJ-UHFFFAOYSA-N 1 0 160.176 0.356 10 30 ACEERO C#CC(=O)[C@@H](C)[C@H](C)[NH3+] 135349422 343959592 /nfs/dbraw/zinc/95/95/92/343959592.db2.gz ZIQDDLWJESURBO-WDSKDSINSA-N 1 0 125.171 0.172 10 30 ACEERO C#CC(=O)C[C@@H]([NH3+])C(C)(C)C 135348829 343959595 /nfs/dbraw/zinc/95/95/95/343959595.db2.gz CNTDXVZDLAHYTI-MRVPVSSYSA-N 1 0 153.225 0.952 10 30 ACEERO C#CC(=O)C(C)(C)C[NH3+] 135347776 343959616 /nfs/dbraw/zinc/95/96/16/343959616.db2.gz OSVDASBTDJUGOG-UHFFFAOYSA-N 1 0 125.171 0.174 10 30 ACEERO C#CC(=O)[C@H]([NH3+])CC=C 135348587 343959651 /nfs/dbraw/zinc/95/96/51/343959651.db2.gz JBDJKIRJQTWSQC-ZCFIWIBFSA-N 1 0 123.155 0.092 10 30 ACEERO C#CC(=O)C[C@@H]([NH3+])C(C)C 135348476 343959658 /nfs/dbraw/zinc/95/96/58/343959658.db2.gz YAMRWNPDRYYYDC-MRVPVSSYSA-N 1 0 139.198 0.562 10 30 ACEERO C#CC(=O)C[C@H](C)C[NH3+] 135347269 343959676 /nfs/dbraw/zinc/95/96/76/343959676.db2.gz NHNAKJSYUKMZAU-LURJTMIESA-N 1 0 125.171 0.174 10 30 ACEERO C#CC(=O)C[C@@H]([NH3+])CC 135348924 343959684 /nfs/dbraw/zinc/95/96/84/343959684.db2.gz JFZGOHSACLCFQX-LURJTMIESA-N 1 0 125.171 0.316 10 30 ACEERO C#CC(=O)[C@@H]([NH3+])CC=C 135348570 343959696 /nfs/dbraw/zinc/95/96/96/343959696.db2.gz JBDJKIRJQTWSQC-LURJTMIESA-N 1 0 123.155 0.092 10 30 ACEERO C#CC(=O)C[C@H]([NH3+])CC 135348946 343959700 /nfs/dbraw/zinc/95/97/00/343959700.db2.gz JFZGOHSACLCFQX-ZCFIWIBFSA-N 1 0 125.171 0.316 10 30 ACEERO C#CC(=O)[C@H](C)[C@H](C)[NH3+] 135349440 343959704 /nfs/dbraw/zinc/95/97/04/343959704.db2.gz ZIQDDLWJESURBO-RITPCOANSA-N 1 0 125.171 0.172 10 30 ACEERO C#CC(=O)C[C@H]([NH3+])C(C)C 135348495 343959706 /nfs/dbraw/zinc/95/97/06/343959706.db2.gz YAMRWNPDRYYYDC-QMMMGPOBSA-N 1 0 139.198 0.562 10 30 ACEERO C#CC(=O)[C@@](C)(CC)C[NH3+] 135349191 343959808 /nfs/dbraw/zinc/95/98/08/343959808.db2.gz QKFRSBZDVXGYHN-QMMMGPOBSA-N 1 0 139.198 0.564 10 30 ACEERO C#CC(=O)[C@H](C)[C@@H](C)[NH3+] 135349401 343959812 /nfs/dbraw/zinc/95/98/12/343959812.db2.gz ZIQDDLWJESURBO-PHDIDXHHSA-N 1 0 125.171 0.172 10 30 ACEERO C=CC(=O)[C@H](C)[NH3+] 135404089 343961678 /nfs/dbraw/zinc/96/16/78/343961678.db2.gz JWUXKBVKPSDXBM-BYPYZUCNSA-N 1 0 99.133 0.089 10 30 ACEERO C=C(C)C(=O)[C@@H](C)[NH3+] 135404157 343961494 /nfs/dbraw/zinc/96/14/94/343961494.db2.gz XXVJKODLVQJOTE-RXMQYKEDSA-N 1 0 113.160 0.479 10 30 ACEERO C[C@@H]([NH3+])C(=O)C1=COCCC1 135404204 343961505 /nfs/dbraw/zinc/96/15/05/343961505.db2.gz ZGXMAPJNBNKSTA-ZCFIWIBFSA-N 1 0 155.197 0.597 10 30 ACEERO C=C(C)C(=O)C[C@@H](C)[NH3+] 135406338 343961556 /nfs/dbraw/zinc/96/15/56/343961556.db2.gz KSSHEAZONLSXNQ-ZCFIWIBFSA-N 1 0 127.187 0.869 10 30 ACEERO C=CC(=O)C[C@H](C)[NH3+] 135406266 343961561 /nfs/dbraw/zinc/96/15/61/343961561.db2.gz TWWPNIUJYBXCAX-YFKPBYRVSA-N 1 0 113.160 0.479 10 30 ACEERO C=C(C)C(=O)C[NH2+]C 135405360 343961589 /nfs/dbraw/zinc/96/15/89/343961589.db2.gz KPOSVHFBSLZPOB-UHFFFAOYSA-N 1 0 113.160 0.351 10 30 ACEERO C[C@H]([NH3+])C(=O)C1=COCCC1 135404184 343961612 /nfs/dbraw/zinc/96/16/12/343961612.db2.gz ZGXMAPJNBNKSTA-LURJTMIESA-N 1 0 155.197 0.597 10 30 ACEERO C=C(C)C(=O)[C@H](C)[NH3+] 135404136 343961627 /nfs/dbraw/zinc/96/16/27/343961627.db2.gz XXVJKODLVQJOTE-YFKPBYRVSA-N 1 0 113.160 0.479 10 30 ACEERO CC(C)=CC(=O)C[NH3+] 135402528 343961642 /nfs/dbraw/zinc/96/16/42/343961642.db2.gz XMZNMDIJWXJVHX-UHFFFAOYSA-N 1 0 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/nfs/dbraw/zinc/24/61/66/344246166.db2.gz FMNHHOMAKBMEFS-OWOJBTEDSA-N 1 0 188.234 0.880 10 30 ACEERO N#Cc1ncccc1NC/C=C/C[NH3+] 164543513 344246273 /nfs/dbraw/zinc/24/62/73/344246273.db2.gz IKVSLTXGHRJZFL-OWOJBTEDSA-N 1 0 188.234 0.880 10 30 ACEERO N#Cc1ccncc1NC/C=C/C[NH3+] 164529210 344246413 /nfs/dbraw/zinc/24/64/13/344246413.db2.gz FWZDJBVQARTHHM-OWOJBTEDSA-N 1 0 188.234 0.880 10 30 ACEERO Cc1cc(F)ccc1NC(N)=[NH+]N 164586399 344247195 /nfs/dbraw/zinc/24/71/95/344247195.db2.gz PMXOFHHWPKWGII-UHFFFAOYSA-N 1 0 182.202 0.734 10 30 ACEERO COc1ccc(NC(N)=[NH+]N)c(C)c1 164575252 344246634 /nfs/dbraw/zinc/24/66/34/344246634.db2.gz ZCBQYUSDFWMEGB-UHFFFAOYSA-N 1 0 194.238 0.604 10 30 ACEERO Cc1cc(NC(N)=[NH+]N)ccc1F 164575386 344246809 /nfs/dbraw/zinc/24/68/09/344246809.db2.gz TZUCORLOFDTZAG-UHFFFAOYSA-N 1 0 182.202 0.734 10 30 ACEERO N[NH+]=C(N)Nc1ccc2c(c1)OCO2 164577829 344246956 /nfs/dbraw/zinc/24/69/56/344246956.db2.gz VSFUIRIPEAHHQJ-UHFFFAOYSA-N 1 0 194.194 0.016 10 30 ACEERO 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182.202 0.734 10 30 ACEERO Cc1cccc(NC(N)=[NH+]N)c1C 164586802 344247348 /nfs/dbraw/zinc/24/73/48/344247348.db2.gz DVDOEWYTBKIZAA-UHFFFAOYSA-N 1 0 178.239 0.904 10 30 ACEERO CCc1ccc(NC(N)=[NH+]N)cc1 164586031 344247354 /nfs/dbraw/zinc/24/73/54/344247354.db2.gz FOHGFIVBQRFDDZ-UHFFFAOYSA-N 1 0 178.239 0.849 10 30 ACEERO COCc1cccc(NC(N)=[NH+]N)c1 164592774 344247543 /nfs/dbraw/zinc/24/75/43/344247543.db2.gz DVKGIDBZRUKYCC-UHFFFAOYSA-N 1 0 194.238 0.433 10 30 ACEERO CCC(CC)NC(NC)=[NH+]N 164612926 344247552 /nfs/dbraw/zinc/24/75/52/344247552.db2.gz ZMUVJYJETUYOMZ-UHFFFAOYSA-N 1 0 158.249 0.214 10 30 ACEERO CNC(N[C@H](C)c1ccsc1)=[NH+]N 164606827 344247613 /nfs/dbraw/zinc/24/76/13/344247613.db2.gz ZIHOTWDQQKYUCB-ZCFIWIBFSA-N 1 0 198.295 0.848 10 30 ACEERO CNC(N[C@@H](C)c1ccsc1)=[NH+]N 164606704 344247631 /nfs/dbraw/zinc/24/76/31/344247631.db2.gz ZIHOTWDQQKYUCB-LURJTMIESA-N 1 0 198.295 0.848 10 30 ACEERO CC[C@@H](C)CNC(NC)=[NH+]N 164604420 344247647 /nfs/dbraw/zinc/24/76/47/344247647.db2.gz LMRNDPRYVKEGJC-ZCFIWIBFSA-N 1 0 158.249 0.071 10 30 ACEERO CCC(C)(C)NC(NC)=[NH+]N 164611718 344247663 /nfs/dbraw/zinc/24/76/63/344247663.db2.gz ZYQAOKINGWZPKO-UHFFFAOYSA-N 1 0 158.249 0.214 10 30 ACEERO CNC(N[C@@H](C)C(C)C)=[NH+]N 164610231 344247692 /nfs/dbraw/zinc/24/76/92/344247692.db2.gz QTXKZSUBGRMTEJ-LURJTMIESA-N 1 0 158.249 0.070 10 30 ACEERO CCCC(C)(C)NC(N)=[NH+]N 164602138 344247775 /nfs/dbraw/zinc/24/77/75/344247775.db2.gz YNVNPIFNBLXPED-UHFFFAOYSA-N 1 0 158.249 0.343 10 30 ACEERO CNC(N[C@H](C)C(C)C)=[NH+]N 164610114 344247791 /nfs/dbraw/zinc/24/77/91/344247791.db2.gz QTXKZSUBGRMTEJ-ZCFIWIBFSA-N 1 0 158.249 0.070 10 30 ACEERO CC[C@H]1CCCN1C(NC)=[NH+]N 164608313 344247865 /nfs/dbraw/zinc/24/78/65/344247865.db2.gz CVAUONZLXWKYMO-ZETCQYMHSA-N 1 0 170.260 0.310 10 30 ACEERO CC[C@H](C)CNC(NC)=[NH+]N 164604549 344247867 /nfs/dbraw/zinc/24/78/67/344247867.db2.gz LMRNDPRYVKEGJC-LURJTMIESA-N 1 0 158.249 0.071 10 30 ACEERO CNC(=[NH+]N)N1CCCC[C@@H]1C 164634248 344247951 /nfs/dbraw/zinc/24/79/51/344247951.db2.gz JNAUORUHYNGDQS-ZETCQYMHSA-N 1 0 170.260 0.310 10 30 ACEERO CNC(Nc1ccccc1C)=[NH+]N 164630797 344247976 /nfs/dbraw/zinc/24/79/76/344247976.db2.gz WNZQJEGUJUNUOX-UHFFFAOYSA-N 1 0 178.239 0.856 10 30 ACEERO CNC(=[NH+]N)N1C[C@H](C)C[C@@H](C)C1 164633469 344248022 /nfs/dbraw/zinc/24/80/22/344248022.db2.gz PWBJSOCLDUUDMB-HTQZYQBOSA-N 1 0 184.287 0.413 10 30 ACEERO CNC(N[C@H](C)C1CCCCC1)=[NH+]N 164636037 344248046 /nfs/dbraw/zinc/24/80/46/344248046.db2.gz TXCQZGFCVNSNCZ-MRVPVSSYSA-N 1 0 198.314 0.994 10 30 ACEERO CNC(Nc1ccc(F)cc1)=[NH+]N 164625661 344248050 /nfs/dbraw/zinc/24/80/50/344248050.db2.gz XKRWHNLDQCQILB-UHFFFAOYSA-N 1 0 182.202 0.687 10 30 ACEERO CNC(=[NH+]N)N1CCCCCC1 164635106 344248060 /nfs/dbraw/zinc/24/80/60/344248060.db2.gz JOADVMGIMAPJQZ-UHFFFAOYSA-N 1 0 170.260 0.312 10 30 ACEERO CNC(=[NH+]N)N(C)C1CCCCC1 164632738 344248086 /nfs/dbraw/zinc/24/80/86/344248086.db2.gz AJNGSVOEPMXXKA-UHFFFAOYSA-N 1 0 184.287 0.700 10 30 ACEERO CNC(N[C@@H]1CCCC[C@H]1C)=[NH+]N 164626477 344248101 /nfs/dbraw/zinc/24/81/01/344248101.db2.gz UUYIQHIUORBSTH-HTQZYQBOSA-N 1 0 184.287 0.604 10 30 ACEERO CNC(N[C@@H]1CCCC[C@@H]1C)=[NH+]N 164626596 344248132 /nfs/dbraw/zinc/24/81/32/344248132.db2.gz UUYIQHIUORBSTH-JGVFFNPUSA-N 1 0 184.287 0.604 10 30 ACEERO CNC(NC1CCC(C)CC1)=[NH+]N 164629792 344248135 /nfs/dbraw/zinc/24/81/35/344248135.db2.gz UXNDAWLQLFQOHX-UHFFFAOYSA-N 1 0 184.287 0.604 10 30 ACEERO CNC(Nc1cccc(C)c1)=[NH+]N 164629920 344248142 /nfs/dbraw/zinc/24/81/42/344248142.db2.gz SENUWKZHGNIPGK-UHFFFAOYSA-N 1 0 178.239 0.856 10 30 ACEERO CNC(=[NH+]N)N1CCC(C)CC1 164633742 344248158 /nfs/dbraw/zinc/24/81/58/344248158.db2.gz WFODAVZPRPXJSF-UHFFFAOYSA-N 1 0 170.260 0.167 10 30 ACEERO CNC(=[NH+]N)N1CCC[C@@H](C)C1 164634887 344248169 /nfs/dbraw/zinc/24/81/69/344248169.db2.gz ZBYZICSEOVYNRN-SSDOTTSWSA-N 1 0 170.260 0.167 10 30 ACEERO CNC(N[C@H](C)CC(C)C)=[NH+]N 164642878 344248371 /nfs/dbraw/zinc/24/83/71/344248371.db2.gz QPBMEBXQHYTTPE-SSDOTTSWSA-N 1 0 172.276 0.460 10 30 ACEERO CNC(=[NH+]N)N(C)C1CCCC1 164640116 344248448 /nfs/dbraw/zinc/24/84/48/344248448.db2.gz IACNXIZRMYAFMF-UHFFFAOYSA-N 1 0 170.260 0.310 10 30 ACEERO CNC(NCC1CCCC1)=[NH+]N 164643741 344248461 /nfs/dbraw/zinc/24/84/61/344248461.db2.gz VGMNILKWCNUXRS-UHFFFAOYSA-N 1 0 170.260 0.215 10 30 ACEERO CC[C@@H]1CCCN(C(NC)=[NH+]N)C1 164649630 344248488 /nfs/dbraw/zinc/24/84/88/344248488.db2.gz OCYVZYVKUDTWBY-MRVPVSSYSA-N 1 0 184.287 0.558 10 30 ACEERO CNC(N[C@@H]1CCC[C@@H](C)C1)=[NH+]N 164643481 344248501 /nfs/dbraw/zinc/24/85/01/344248501.db2.gz CLLQCOZMZUOKPB-HTQZYQBOSA-N 1 0 184.287 0.604 10 30 ACEERO CC[C@@H]1CCCCN1C(NC)=[NH+]N 164639876 344248532 /nfs/dbraw/zinc/24/85/32/344248532.db2.gz IKJOVFSVPIFGGP-MRVPVSSYSA-N 1 0 184.287 0.700 10 30 ACEERO CNC(N[C@@H](C)CC(C)C)=[NH+]N 164642992 344248547 /nfs/dbraw/zinc/24/85/47/344248547.db2.gz QPBMEBXQHYTTPE-ZETCQYMHSA-N 1 0 172.276 0.460 10 30 ACEERO CC[C@@H](C)N(C)C(NC)=[NH+]N 164640483 344248565 /nfs/dbraw/zinc/24/85/65/344248565.db2.gz FVMBXTCCQFYTIM-ZCFIWIBFSA-N 1 0 158.249 0.166 10 30 ACEERO CC[C@H]1CCCN(C(NC)=[NH+]N)C1 164649747 344248571 /nfs/dbraw/zinc/24/85/71/344248571.db2.gz OCYVZYVKUDTWBY-QMMMGPOBSA-N 1 0 184.287 0.558 10 30 ACEERO CNC(NCC1CCCCC1)=[NH+]N 164642750 344248581 /nfs/dbraw/zinc/24/85/81/344248581.db2.gz NWSFOTFDSBHAKC-UHFFFAOYSA-N 1 0 184.287 0.605 10 30 ACEERO CNC(=[NH+]N)N1CCCCCCC1 164637788 344248583 /nfs/dbraw/zinc/24/85/83/344248583.db2.gz QQBCEROKUYZFPB-UHFFFAOYSA-N 1 0 184.287 0.702 10 30 ACEERO CNC(N[C@@H](C)c1ccco1)=[NH+]N 164644863 344248610 /nfs/dbraw/zinc/24/86/10/344248610.db2.gz CLCPRKVRMJLZEH-LURJTMIESA-N 1 0 182.227 0.379 10 30 ACEERO CC[C@H]1CCCCN1C(NC)=[NH+]N 164639990 344248620 /nfs/dbraw/zinc/24/86/20/344248620.db2.gz IKJOVFSVPIFGGP-QMMMGPOBSA-N 1 0 184.287 0.700 10 30 ACEERO CC[C@H](C)N(C)C(NC)=[NH+]N 164640596 344248640 /nfs/dbraw/zinc/24/86/40/344248640.db2.gz FVMBXTCCQFYTIM-LURJTMIESA-N 1 0 158.249 0.166 10 30 ACEERO CCN(C(NC)=[NH+]N)C(C)C 164639755 344248643 /nfs/dbraw/zinc/24/86/43/344248643.db2.gz MEJSXVLFMYBLCT-UHFFFAOYSA-N 1 0 158.249 0.166 10 30 ACEERO CNC(=[NH+]N)N(C)CC(C)C 164640232 344248648 /nfs/dbraw/zinc/24/86/48/344248648.db2.gz UAHAMMVHQQMUNP-UHFFFAOYSA-N 1 0 158.249 0.023 10 30 ACEERO CNC(=[NH+]N)N1CC[C@H](C)C[C@@H]1C 164658016 344248838 /nfs/dbraw/zinc/24/88/38/344248838.db2.gz RYELVLOLYUBBLC-YUMQZZPRSA-N 1 0 184.287 0.556 10 30 ACEERO CNC(=[NH+]N)N1CC[C@H](C)C[C@H]1C 164657857 344248955 /nfs/dbraw/zinc/24/89/55/344248955.db2.gz RYELVLOLYUBBLC-JGVFFNPUSA-N 1 0 184.287 0.556 10 30 ACEERO CNC(NC[C@@H]1CCCC[C@@H]1C)=[NH+]N 164662661 344249135 /nfs/dbraw/zinc/24/91/35/344249135.db2.gz DDXDBSRLJKVQGW-IUCAKERBSA-N 1 0 198.314 0.851 10 30 ACEERO CNC(NC[C@@H]1CCCC[C@H]1C)=[NH+]N 164662552 344249280 /nfs/dbraw/zinc/24/92/80/344249280.db2.gz DDXDBSRLJKVQGW-BDAKNGLRSA-N 1 0 198.314 0.851 10 30 ACEERO CNC(NCc1ccc(C)s1)=[NH+]N 164658270 344249373 /nfs/dbraw/zinc/24/93/73/344249373.db2.gz HRLYMCKXIDNTTK-UHFFFAOYSA-N 1 0 198.295 0.595 10 30 ACEERO CNC(NCC(C)(C)C)=[NH+]N 164661923 344249398 /nfs/dbraw/zinc/24/93/98/344249398.db2.gz PFJXQVPLNIRSAZ-UHFFFAOYSA-N 1 0 158.249 0.071 10 30 ACEERO CNC(=[NH+]N)N1CCC[C@H](C)[C@H]1C 164656319 344249418 /nfs/dbraw/zinc/24/94/18/344249418.db2.gz YYMHAPUHNOGYLL-JGVFFNPUSA-N 1 0 184.287 0.556 10 30 ACEERO CNC(=[NH+]N)N1CCC[C@H](C)[C@@H]1C 164656538 344249423 /nfs/dbraw/zinc/24/94/23/344249423.db2.gz YYMHAPUHNOGYLL-YUMQZZPRSA-N 1 0 184.287 0.556 10 30 ACEERO CC[C@H](C)CC(N)=[NH+]N 164676371 344249534 /nfs/dbraw/zinc/24/95/34/344249534.db2.gz FBEXHBKDAXMRKH-YFKPBYRVSA-N 1 0 129.207 0.654 10 30 ACEERO CC[C@@H](C)C/C(NC)=[NH+]/N 164673953 344249573 /nfs/dbraw/zinc/24/95/73/344249573.db2.gz RKLCDRWBSLHOII-ZCFIWIBFSA-N 1 0 143.234 0.914 10 30 ACEERO CNC(NC1(C)CCCCC1)=[NH+]N 164678853 344249662 /nfs/dbraw/zinc/24/96/62/344249662.db2.gz PQGBFRCTPUKORX-UHFFFAOYSA-N 1 0 184.287 0.748 10 30 ACEERO CC[C@@H](C)CC(N)=[NH+]N 164676258 344249741 /nfs/dbraw/zinc/24/97/41/344249741.db2.gz FBEXHBKDAXMRKH-RXMQYKEDSA-N 1 0 129.207 0.654 10 30 ACEERO CC[C@H](C)C/C(NC)=[NH+]/N 164674058 344249777 /nfs/dbraw/zinc/24/97/77/344249777.db2.gz RKLCDRWBSLHOII-LURJTMIESA-N 1 0 143.234 0.914 10 30 ACEERO CNC(NC(C1CC1)C1CC1)=[NH+]N 164699155 344249924 /nfs/dbraw/zinc/24/99/24/344249924.db2.gz HXBPVBRHLBOPCQ-UHFFFAOYSA-N 1 0 182.271 0.214 10 30 ACEERO CCC1CCN(C(NC)=[NH+]N)CC1 164697968 344249988 /nfs/dbraw/zinc/24/99/88/344249988.db2.gz QOKBKTOIIICARZ-UHFFFAOYSA-N 1 0 184.287 0.558 10 30 ACEERO CNC(=[NH+]N)N(C)Cc1ccoc1 164686106 344250147 /nfs/dbraw/zinc/25/01/47/344250147.db2.gz TVACNVNRZBLAQL-UHFFFAOYSA-N 1 0 182.227 0.161 10 30 ACEERO CNC(N[C@@H](C)C1CCCC1)=[NH+]N 164719804 344250357 /nfs/dbraw/zinc/25/03/57/344250357.db2.gz XQMCIZBGXZTDSO-ZETCQYMHSA-N 1 0 184.287 0.604 10 30 ACEERO CNC(Nc1cnccc1C)=[NH+]N 164711493 344250408 /nfs/dbraw/zinc/25/04/08/344250408.db2.gz DTOOBXPYBKWVCA-UHFFFAOYSA-N 1 0 179.227 0.251 10 30 ACEERO CNC(NCc1ccsc1)=[NH+]N 164706248 344250425 /nfs/dbraw/zinc/25/04/25/344250425.db2.gz NARPHDWQYJFXET-UHFFFAOYSA-N 1 0 184.268 0.287 10 30 ACEERO CNC(=[NH+]N)N1CCCC1(C)C 164707692 344250450 /nfs/dbraw/zinc/25/04/50/344250450.db2.gz SFMCDDLIHWQLCX-UHFFFAOYSA-N 1 0 170.260 0.310 10 30 ACEERO CNC(=[NH+]N)N1CCC[C@@H](C)CC1 164711753 344250466 /nfs/dbraw/zinc/25/04/66/344250466.db2.gz NQMYDDGEFFGSRS-MRVPVSSYSA-N 1 0 184.287 0.558 10 30 ACEERO CNC(N[C@H](C)C1CCCC1)=[NH+]N 164719918 344250554 /nfs/dbraw/zinc/25/05/54/344250554.db2.gz XQMCIZBGXZTDSO-SSDOTTSWSA-N 1 0 184.287 0.604 10 30 ACEERO CNC(=[NH+]N)N1CCC[C@H](C)CC1 164711870 344250570 /nfs/dbraw/zinc/25/05/70/344250570.db2.gz NQMYDDGEFFGSRS-QMMMGPOBSA-N 1 0 184.287 0.558 10 30 ACEERO CNC(NCC1(C)CCCC1)=[NH+]N 164710032 344250613 /nfs/dbraw/zinc/25/06/13/344250613.db2.gz TXOXDRUQGDCSFR-UHFFFAOYSA-N 1 0 184.287 0.605 10 30 ACEERO CNC(=[NH+]N)N1CCCC(C)(C)C1 164716983 344250620 /nfs/dbraw/zinc/25/06/20/344250620.db2.gz QDMGXUXCOHZRFA-UHFFFAOYSA-N 1 0 184.287 0.558 10 30 ACEERO CNC(N[C@@H]1CCC[C@@H]1C)=[NH+]N 164715452 344250629 /nfs/dbraw/zinc/25/06/29/344250629.db2.gz UTPJLRSNXWSREW-NKWVEPMBSA-N 1 0 170.260 0.214 10 30 ACEERO CNC(N[C@@H]1CCC[C@H]1C)=[NH+]N 164715335 344250630 /nfs/dbraw/zinc/25/06/30/344250630.db2.gz UTPJLRSNXWSREW-RNFRBKRXSA-N 1 0 170.260 0.214 10 30 ACEERO C[C@H](CNC(N)=[NH+]N)c1ccccc1 164735443 344250825 /nfs/dbraw/zinc/25/08/25/344250825.db2.gz BVULJLBVGYOTJR-MRVPVSSYSA-N 1 0 192.266 0.568 10 30 ACEERO CNC(=[NH+]N)N1C[C@H](C)[C@@H](C)C1 164739302 344250851 /nfs/dbraw/zinc/25/08/51/344250851.db2.gz TXOZSHYIEDRLIY-BQBZGAKWSA-N 1 0 170.260 0.023 10 30 ACEERO CNC(=[NH+]N)N1CCC[C@@H]1C(C)C 164738487 344250907 /nfs/dbraw/zinc/25/09/07/344250907.db2.gz WEPAPFWHCQOQFL-MRVPVSSYSA-N 1 0 184.287 0.556 10 30 ACEERO CNC(N[C@@H]1CC[C@H](C)[C@H]1C)=[NH+]N 164734989 344250937 /nfs/dbraw/zinc/25/09/37/344250937.db2.gz MWWKOMRHHNFWCJ-XLPZGREQSA-N 1 0 184.287 0.460 10 30 ACEERO CNC(N[C@@H](C)c1nccs1)=[NH+]N 164728556 344250968 /nfs/dbraw/zinc/25/09/68/344250968.db2.gz ROUYOWCXMMAQAC-YFKPBYRVSA-N 1 0 199.283 0.243 10 30 ACEERO C[C@@H](CNC(N)=[NH+]N)c1ccccc1 164735323 344250975 /nfs/dbraw/zinc/25/09/75/344250975.db2.gz BVULJLBVGYOTJR-QMMMGPOBSA-N 1 0 192.266 0.568 10 30 ACEERO CNC(NC1(C)CCCC1)=[NH+]N 164726484 344250991 /nfs/dbraw/zinc/25/09/91/344250991.db2.gz VDUKWDJHPJHWFG-UHFFFAOYSA-N 1 0 170.260 0.358 10 30 ACEERO CNC(=[NH+]N)N1CCCCC[C@@H]1C 164725885 344250996 /nfs/dbraw/zinc/25/09/96/344250996.db2.gz HLGZMWJWXHVLKL-QMMMGPOBSA-N 1 0 184.287 0.700 10 30 ACEERO CNC(=[NH+]N)N1CCCCC[C@H]1C 164725762 344250998 /nfs/dbraw/zinc/25/09/98/344250998.db2.gz HLGZMWJWXHVLKL-MRVPVSSYSA-N 1 0 184.287 0.700 10 30 ACEERO CNC(Nc1cccnc1C)=[NH+]N 164739531 344251058 /nfs/dbraw/zinc/25/10/58/344251058.db2.gz QEPNVYPTRHSMDJ-UHFFFAOYSA-N 1 0 179.227 0.251 10 30 ACEERO CNC(=[NH+]N)N1CCC[C@H]1C(C)C 164738396 344251070 /nfs/dbraw/zinc/25/10/70/344251070.db2.gz WEPAPFWHCQOQFL-QMMMGPOBSA-N 1 0 184.287 0.556 10 30 ACEERO CNC(=[NH+]N)N1C[C@H](C)CC[C@@H]1C 164738554 344251080 /nfs/dbraw/zinc/25/10/80/344251080.db2.gz GCWGMJCEWCKXIE-SFYZADRCSA-N 1 0 184.287 0.556 10 30 ACEERO CNC(N[C@H](C)c1nccs1)=[NH+]N 164728676 344251083 /nfs/dbraw/zinc/25/10/83/344251083.db2.gz ROUYOWCXMMAQAC-RXMQYKEDSA-N 1 0 199.283 0.243 10 30 ACEERO CNC(=[NH+]N)N1C[C@@H](C)[C@@H](C)C1 164739171 344251117 /nfs/dbraw/zinc/25/11/17/344251117.db2.gz TXOZSHYIEDRLIY-KNVOCYPGSA-N 1 0 170.260 0.023 10 30 ACEERO CNC(=[NH+]N)N1C[C@H](C)CC[C@H]1C 164738769 344251120 /nfs/dbraw/zinc/25/11/20/344251120.db2.gz GCWGMJCEWCKXIE-HTQZYQBOSA-N 1 0 184.287 0.556 10 30 ACEERO CNC(NC1C(C)(C)C1(C)C)=[NH+]N 164746140 344251304 /nfs/dbraw/zinc/25/13/04/344251304.db2.gz FRPLATAYOSBOKA-UHFFFAOYSA-N 1 0 184.287 0.460 10 30 ACEERO CNC(Nc1ccc(C)nc1)=[NH+]N 164755019 344251318 /nfs/dbraw/zinc/25/13/18/344251318.db2.gz WWQSKFLFEDSCDX-UHFFFAOYSA-N 1 0 179.227 0.251 10 30 ACEERO CNC(NCc1sccc1C)=[NH+]N 164753652 344251461 /nfs/dbraw/zinc/25/14/61/344251461.db2.gz VGEVLHPVTFAZLF-UHFFFAOYSA-N 1 0 198.295 0.595 10 30 ACEERO CCC1(CC)CCN(C(NC)=[NH+]N)C1 164749852 344251500 /nfs/dbraw/zinc/25/15/00/344251500.db2.gz RSVRWWFMVDBMHQ-UHFFFAOYSA-N 1 0 198.314 0.948 10 30 ACEERO CNC(N[C@@H]1CCCC1(C)C)=[NH+]N 164747486 344251515 /nfs/dbraw/zinc/25/15/15/344251515.db2.gz ODHPSVXDDXJOSR-SSDOTTSWSA-N 1 0 184.287 0.604 10 30 ACEERO CNC(Nc1ccsc1)=[NH+]N 164742242 344251525 /nfs/dbraw/zinc/25/15/25/344251525.db2.gz XNSNRUCPGCMBAG-UHFFFAOYSA-N 1 0 170.241 0.609 10 30 ACEERO CNC(=[NH+]N)N1CCC(C)(C)C1 164749726 344251557 /nfs/dbraw/zinc/25/15/57/344251557.db2.gz PYFSCYCTFBOSLR-UHFFFAOYSA-N 1 0 170.260 0.167 10 30 ACEERO CNC(NCc1cscc1C)=[NH+]N 164752639 344251605 /nfs/dbraw/zinc/25/16/05/344251605.db2.gz DKMZGXFRLJCLPR-UHFFFAOYSA-N 1 0 198.295 0.595 10 30 ACEERO CNC(=[NH+]N)N1CC[C@H](C(C)C)C1 164771521 344251699 /nfs/dbraw/zinc/25/16/99/344251699.db2.gz IBMZOUFUBNYKFM-QMMMGPOBSA-N 1 0 184.287 0.413 10 30 ACEERO CNC(=[NH+]N)N1CC[C@@H](C(C)C)C1 164771407 344251755 /nfs/dbraw/zinc/25/17/55/344251755.db2.gz IBMZOUFUBNYKFM-MRVPVSSYSA-N 1 0 184.287 0.413 10 30 ACEERO CNC(=[NH+]N)N1C[C@H]2CCC[C@H]2C1 164763152 344251868 /nfs/dbraw/zinc/25/18/68/344251868.db2.gz UNECSDYJSYZXEK-OCAPTIKFSA-N 1 0 182.271 0.167 10 30 ACEERO CC[C@@H]1CC[C@@H](C)N1C(NC)=[NH+]N 164765119 344251891 /nfs/dbraw/zinc/25/18/91/344251891.db2.gz GZCQVGSTXIHHIV-HTQZYQBOSA-N 1 0 184.287 0.698 10 30 ACEERO CNC(N[C@H](C)C1CCC1)=[NH+]N 164786422 344252130 /nfs/dbraw/zinc/25/21/30/344252130.db2.gz HWJHLSXOJQYVAJ-ZCFIWIBFSA-N 1 0 170.260 0.214 10 30 ACEERO CNC(N[C@@H](C)C1CCC1)=[NH+]N 164786329 344252141 /nfs/dbraw/zinc/25/21/41/344252141.db2.gz HWJHLSXOJQYVAJ-LURJTMIESA-N 1 0 170.260 0.214 10 30 ACEERO CNC(=[NH+]N)N1C[C@H](C)C[C@H]1C 164787290 344252151 /nfs/dbraw/zinc/25/21/51/344252151.db2.gz VAHXMVICMSESLM-RNFRBKRXSA-N 1 0 170.260 0.166 10 30 ACEERO CNC(=[NH+]N)N1CC[C@H](C)[C@@H](C)C1 164784022 344252209 /nfs/dbraw/zinc/25/22/09/344252209.db2.gz OHTVPVMQKRTXDC-YUMQZZPRSA-N 1 0 184.287 0.413 10 30 ACEERO CNC(N[C@@H](C)C(C)(C)C)=[NH+]N 164777519 344252257 /nfs/dbraw/zinc/25/22/57/344252257.db2.gz CBIUJBPEKIJWMD-LURJTMIESA-N 1 0 172.276 0.460 10 30 ACEERO CNC(NCCC(C)(C)C)=[NH+]N 164781419 344252303 /nfs/dbraw/zinc/25/23/03/344252303.db2.gz HNEAIICYTZSRAH-UHFFFAOYSA-N 1 0 172.276 0.461 10 30 ACEERO CNC(=[NH+]N)N1C[C@H](C)C[C@@H]1C 164787115 344252313 /nfs/dbraw/zinc/25/23/13/344252313.db2.gz VAHXMVICMSESLM-RQJHMYQMSA-N 1 0 170.260 0.166 10 30 ACEERO CNC(=[NH+]N)N1CC[C@H](C)[C@H](C)C1 164784269 344252328 /nfs/dbraw/zinc/25/23/28/344252328.db2.gz OHTVPVMQKRTXDC-JGVFFNPUSA-N 1 0 184.287 0.413 10 30 ACEERO CCC1(NC(NC)=[NH+]N)CCC1 164775619 344252332 /nfs/dbraw/zinc/25/23/32/344252332.db2.gz SUNRMHQLHKZKBT-UHFFFAOYSA-N 1 0 170.260 0.358 10 30 ACEERO CNC(N[C@H](C)C(C)(C)C)=[NH+]N 164777617 344252372 /nfs/dbraw/zinc/25/23/72/344252372.db2.gz CBIUJBPEKIJWMD-ZCFIWIBFSA-N 1 0 172.276 0.460 10 30 ACEERO CC(C)NC(NC1CCC1)=[NH+]N 164807323 344252494 /nfs/dbraw/zinc/25/24/94/344252494.db2.gz RVNRFAHXHNENJA-UHFFFAOYSA-N 1 0 170.260 0.356 10 30 ACEERO CCNC(=[NH+]N)N1CCC[C@H]1C 164813125 344252512 /nfs/dbraw/zinc/25/25/12/344252512.db2.gz KEQBLIASKLEVFK-SSDOTTSWSA-N 1 0 170.260 0.310 10 30 ACEERO CC(C)CNC(NC1CCC1)=[NH+]N 164807586 344252578 /nfs/dbraw/zinc/25/25/78/344252578.db2.gz WHSXZLCGLKJQIE-UHFFFAOYSA-N 1 0 184.287 0.604 10 30 ACEERO N[NH+]=C(NC1CCC1)NC1CC1 164807724 344252727 /nfs/dbraw/zinc/25/27/27/344252727.db2.gz TZCDNVBMZGWONY-UHFFFAOYSA-N 1 0 168.244 0.110 10 30 ACEERO N[NH+]=C(NC1CCCC1)NC1CCC1 164807202 344252753 /nfs/dbraw/zinc/25/27/53/344252753.db2.gz GHYVUFRDVWJKBD-UHFFFAOYSA-N 1 0 196.298 0.890 10 30 ACEERO CCNC(=[NH+]N)N1CCC[C@@H]1C 164813002 344252760 /nfs/dbraw/zinc/25/27/60/344252760.db2.gz KEQBLIASKLEVFK-ZETCQYMHSA-N 1 0 170.260 0.310 10 30 ACEERO CC(C)NC(=[NH+]N)N1CCC[C@@H]1C 164814368 344252905 /nfs/dbraw/zinc/25/29/05/344252905.db2.gz DLLSZMSPGQLRTF-QMMMGPOBSA-N 1 0 184.287 0.698 10 30 ACEERO C[C@@H]1CCCN1C(NC1CC1)=[NH+]N 164814974 344252959 /nfs/dbraw/zinc/25/29/59/344252959.db2.gz HHCMVDAXNKHURK-SSDOTTSWSA-N 1 0 182.271 0.452 10 30 ACEERO CC(C)NC(=[NH+]N)N1CCC[C@H]1C 164814243 344253031 /nfs/dbraw/zinc/25/30/31/344253031.db2.gz DLLSZMSPGQLRTF-MRVPVSSYSA-N 1 0 184.287 0.698 10 30 ACEERO CCCNC(NC(C)C)=[NH+]N 164831581 344253059 /nfs/dbraw/zinc/25/30/59/344253059.db2.gz FNHAWLAKMKOHFQ-UHFFFAOYSA-N 1 0 158.249 0.214 10 30 ACEERO CCNC(Nc1ccccc1)=[NH+]N 164829728 344253081 /nfs/dbraw/zinc/25/30/81/344253081.db2.gz DAJDUTDOGKRDNT-UHFFFAOYSA-N 1 0 178.239 0.938 10 30 ACEERO C[C@H]1CCCN1C(NC1CC1)=[NH+]N 164815087 344253121 /nfs/dbraw/zinc/25/31/21/344253121.db2.gz HHCMVDAXNKHURK-ZETCQYMHSA-N 1 0 182.271 0.452 10 30 ACEERO CC(C)NC(NC1CCCC1)=[NH+]N 164836180 344253311 /nfs/dbraw/zinc/25/33/11/344253311.db2.gz CIUJUDYEIJNBDS-UHFFFAOYSA-N 1 0 184.287 0.746 10 30 ACEERO CCNC(NCC(C)C)=[NH+]N 164844157 344253315 /nfs/dbraw/zinc/25/33/15/344253315.db2.gz PPKWIVJFINOCBU-UHFFFAOYSA-N 1 0 158.249 0.071 10 30 ACEERO CCNC(NC1CCCC1)=[NH+]N 164845167 344253353 /nfs/dbraw/zinc/25/33/53/344253353.db2.gz MULRXLAPFPSMMN-UHFFFAOYSA-N 1 0 170.260 0.358 10 30 ACEERO N[NH+]=C(NC1CCCC1)NC1CC1 164843276 344253363 /nfs/dbraw/zinc/25/33/63/344253363.db2.gz BMGJNOCEHKIFCM-UHFFFAOYSA-N 1 0 182.271 0.500 10 30 ACEERO CCNC(N[C@H](C)CC)=[NH+]N 164840160 344253431 /nfs/dbraw/zinc/25/34/31/344253431.db2.gz CRNLJLSTRWTYOU-ZCFIWIBFSA-N 1 0 158.249 0.214 10 30 ACEERO CC(C)CNC(NC1CC1)=[NH+]N 164843397 344253450 /nfs/dbraw/zinc/25/34/50/344253450.db2.gz SNEMTSFKEUXIFT-UHFFFAOYSA-N 1 0 170.260 0.214 10 30 ACEERO CC(C)(C)NC(NC1CC1)=[NH+]N 164835321 344253544 /nfs/dbraw/zinc/25/35/44/344253544.db2.gz CIIWMDCOTOJTAX-UHFFFAOYSA-N 1 0 170.260 0.356 10 30 ACEERO CCNC(N[C@@H](C)CC)=[NH+]N 164840279 344253548 /nfs/dbraw/zinc/25/35/48/344253548.db2.gz CRNLJLSTRWTYOU-LURJTMIESA-N 1 0 158.249 0.214 10 30 ACEERO CCNC(NC(C)(C)C)=[NH+]N 164834334 344253565 /nfs/dbraw/zinc/25/35/65/344253565.db2.gz QHDRZBXDCWYTCB-UHFFFAOYSA-N 1 0 158.249 0.214 10 30 ACEERO CC(C)NC(NC(C)(C)C)=[NH+]N 164834927 344253567 /nfs/dbraw/zinc/25/35/67/344253567.db2.gz LYDXPIHKNRSJFK-UHFFFAOYSA-N 1 0 172.276 0.602 10 30 ACEERO C[C@H](CO)[C@H](C)[NH2+]CCCC#N 164885705 344253666 /nfs/dbraw/zinc/25/36/66/344253666.db2.gz AHQNDWFNALYRCY-BDAKNGLRSA-N 1 0 170.256 0.897 10 30 ACEERO C[C@H]([NH2+]CCCC#N)[C@@H](C)CO 164885592 344253755 /nfs/dbraw/zinc/25/37/55/344253755.db2.gz AHQNDWFNALYRCY-IUCAKERBSA-N 1 0 170.256 0.897 10 30 ACEERO C[C@@H](CO)[C@@H](C)[NH2+]CCCC#N 164885346 344254047 /nfs/dbraw/zinc/25/40/47/344254047.db2.gz AHQNDWFNALYRCY-DTWKUNHWSA-N 1 0 170.256 0.897 10 30 ACEERO C#CC[NH2+][C@H](C)[C@@H](C)CO 164913266 344254134 /nfs/dbraw/zinc/25/41/34/344254134.db2.gz CRTSPDWKPMBVQC-JGVFFNPUSA-N 1 0 141.214 0.226 10 30 ACEERO C#CC[NH2+][C@H](C)[C@H](C)CO 164913337 344254294 /nfs/dbraw/zinc/25/42/94/344254294.db2.gz CRTSPDWKPMBVQC-HTQZYQBOSA-N 1 0 141.214 0.226 10 30 ACEERO C#CC[NH2+][C@@H](C)[C@@H](C)CO 164913441 344254297 /nfs/dbraw/zinc/25/42/97/344254297.db2.gz CRTSPDWKPMBVQC-YUMQZZPRSA-N 1 0 141.214 0.226 10 30 ACEERO C#CC[NH2+][C@@H](C)[C@H](C)CO 164913513 344254411 /nfs/dbraw/zinc/25/44/11/344254411.db2.gz CRTSPDWKPMBVQC-SFYZADRCSA-N 1 0 141.214 0.226 10 30 ACEERO CC(C)CNC(=[NH+]N)N1CCCC1 164934682 344254506 /nfs/dbraw/zinc/25/45/06/344254506.db2.gz HYNLERXOBLUTMA-UHFFFAOYSA-N 1 0 184.287 0.558 10 30 ACEERO CCNC(=[NH+]N)N1CCC(C)CC1 164932330 344254546 /nfs/dbraw/zinc/25/45/46/344254546.db2.gz YSFYBYCWPRBKKC-UHFFFAOYSA-N 1 0 184.287 0.558 10 30 ACEERO CC1CCN(C(NC(C)C)=[NH+]N)CC1 164932869 344254660 /nfs/dbraw/zinc/25/46/60/344254660.db2.gz GUJWEAINWDKEBS-UHFFFAOYSA-N 1 0 198.314 0.946 10 30 ACEERO N[NH+]=C(NC1CC1)N1CCCC1 164934808 344254664 /nfs/dbraw/zinc/25/46/64/344254664.db2.gz AWVVMOGMGGDBQB-UHFFFAOYSA-N 1 0 168.244 0.064 10 30 ACEERO CC(C)NC(=[NH+]N)N1CCCC1 164934422 344254796 /nfs/dbraw/zinc/25/47/96/344254796.db2.gz KDTGJIAWEIYOME-UHFFFAOYSA-N 1 0 170.260 0.310 10 30 ACEERO CCNC(=[NH+]N)N(C)c1ccccc1 164942823 344254974 /nfs/dbraw/zinc/25/49/74/344254974.db2.gz VRBFEBKYOJUVOA-UHFFFAOYSA-N 1 0 192.266 0.962 10 30 ACEERO CCNC(=[NH+]N)N1CCCC[C@H]1C 164939450 344254994 /nfs/dbraw/zinc/25/49/94/344254994.db2.gz DQRRMBOJWNMFCT-MRVPVSSYSA-N 1 0 184.287 0.700 10 30 ACEERO CCNC(=[NH+]N)N1CCC[C@@H](C)C1 164946260 344255172 /nfs/dbraw/zinc/25/51/72/344255172.db2.gz VOFAQQHXLCYXKV-MRVPVSSYSA-N 1 0 184.287 0.558 10 30 ACEERO CCNC(=[NH+]N)N1CCCC[C@@H]1C 164939324 344255218 /nfs/dbraw/zinc/25/52/18/344255218.db2.gz DQRRMBOJWNMFCT-QMMMGPOBSA-N 1 0 184.287 0.700 10 30 ACEERO CCNC(=[NH+]N)N1CCC[C@H](C)C1 164946132 344255394 /nfs/dbraw/zinc/25/53/94/344255394.db2.gz VOFAQQHXLCYXKV-QMMMGPOBSA-N 1 0 184.287 0.558 10 30 ACEERO CC(C)NC(=[NH+]N)N1CCCCC1 164962214 344255452 /nfs/dbraw/zinc/25/54/52/344255452.db2.gz XEFCKXRSGOWWPV-UHFFFAOYSA-N 1 0 184.287 0.700 10 30 ACEERO CN(C)C(NC1CCCC1)=[NH+]N 164966793 344255456 /nfs/dbraw/zinc/25/54/56/344255456.db2.gz ZYDHECMZGFTHQY-UHFFFAOYSA-N 1 0 170.260 0.310 10 30 ACEERO CCNC(=[NH+]N)N(C)C(C)C 164959921 344255571 /nfs/dbraw/zinc/25/55/71/344255571.db2.gz KQPCVSOWOLCIRG-UHFFFAOYSA-N 1 0 158.249 0.166 10 30 ACEERO N[NH+]=C(NC1CC1)N1CCCCCC1 164949243 344255603 /nfs/dbraw/zinc/25/56/03/344255603.db2.gz ALUXGNFATFMLBL-UHFFFAOYSA-N 1 0 196.298 0.844 10 30 ACEERO CC(C)CNC(=[NH+]N)N(C)C 164967169 344255615 /nfs/dbraw/zinc/25/56/15/344255615.db2.gz LALMZWHFXNRUBI-UHFFFAOYSA-N 1 0 158.249 0.023 10 30 ACEERO CCNC(=[NH+]N)N1CCCCCC1 164948471 344255618 /nfs/dbraw/zinc/25/56/18/344255618.db2.gz LFLQDUMBLWASAY-UHFFFAOYSA-N 1 0 184.287 0.702 10 30 ACEERO CN(C)C(Nc1ccccc1)=[NH+]N 164967044 344255658 /nfs/dbraw/zinc/25/56/58/344255658.db2.gz JJLIMPLIDYNRAQ-UHFFFAOYSA-N 1 0 178.239 0.890 10 30 ACEERO CC(C)CNC(N[C@@H]1C[C@H]1C)=[NH+]N 164957393 344255727 /nfs/dbraw/zinc/25/57/27/344255727.db2.gz KSKDBDVWYPGSOP-HTQZYQBOSA-N 1 0 184.287 0.460 10 30 ACEERO CN(C)C(NC1CCCCC1)=[NH+]N 164966521 344255736 /nfs/dbraw/zinc/25/57/36/344255736.db2.gz XKOYHBUSRXUSBX-UHFFFAOYSA-N 1 0 184.287 0.700 10 30 ACEERO CC(C)NC(N[C@@H]1C[C@@H]1C)=[NH+]N 164956513 344255759 /nfs/dbraw/zinc/25/57/59/344255759.db2.gz NTRVGZVAQHDTQQ-NKWVEPMBSA-N 1 0 170.260 0.212 10 30 ACEERO N[NH+]=C(NC1CC1)N1CCCCC1 164962587 344255802 /nfs/dbraw/zinc/25/58/02/344255802.db2.gz DPCPYRRTCXJPLH-UHFFFAOYSA-N 1 0 182.271 0.454 10 30 ACEERO CCNC(=[NH+]N)N1CCCCC1 164961613 344255821 /nfs/dbraw/zinc/25/58/21/344255821.db2.gz OHTVKZZJWSIUML-UHFFFAOYSA-N 1 0 170.260 0.312 10 30 ACEERO CC(C)CNC(N[C@@H]1C[C@@H]1C)=[NH+]N 164957495 344255846 /nfs/dbraw/zinc/25/58/46/344255846.db2.gz KSKDBDVWYPGSOP-JGVFFNPUSA-N 1 0 184.287 0.460 10 30 ACEERO CCN(C)C(NC(C)C)=[NH+]N 164981265 344256224 /nfs/dbraw/zinc/25/62/24/344256224.db2.gz MLVYKGSMVGWXAV-UHFFFAOYSA-N 1 0 158.249 0.166 10 30 ACEERO CCNC(=[NH2+])Nc1nccs1 165008759 344256555 /nfs/dbraw/zinc/25/65/55/344256555.db2.gz UOBOXWJSYCNWEX-UHFFFAOYSA-N 1 0 170.241 0.890 10 30 ACEERO CN(C(NC1CC1)=[NH+]N)C1CCCC1 164990131 344256794 /nfs/dbraw/zinc/25/67/94/344256794.db2.gz AXQZHUPFXQNJCT-UHFFFAOYSA-N 1 0 196.298 0.843 10 30 ACEERO CC#CCC[NH2+]C[C@H](C)O 165105708 344258465 /nfs/dbraw/zinc/25/84/65/344258465.db2.gz AEYZCUNFJQPUEW-QMMMGPOBSA-N 1 0 141.214 0.370 10 30 ACEERO C[C@@H]1CCN(C(NC2CC2)=[NH+]N)C1 165131535 344258826 /nfs/dbraw/zinc/25/88/26/344258826.db2.gz MULAXFDWPVXRAK-SSDOTTSWSA-N 1 0 182.271 0.310 10 30 ACEERO CCNC(=[NH+]N)N1CC[C@@H](C)C1 165129687 344258938 /nfs/dbraw/zinc/25/89/38/344258938.db2.gz LHQMQFNIGXADGD-SSDOTTSWSA-N 1 0 170.260 0.167 10 30 ACEERO CCNC(=[NH+]N)N1CC[C@H](C)C1 165129567 344259084 /nfs/dbraw/zinc/25/90/84/344259084.db2.gz LHQMQFNIGXADGD-ZETCQYMHSA-N 1 0 170.260 0.167 10 30 ACEERO CC(C)NC(=[NH+]N)N1CC[C@H](C)C1 165130908 344259091 /nfs/dbraw/zinc/25/90/91/344259091.db2.gz HAODWFJKELDVPU-QMMMGPOBSA-N 1 0 184.287 0.556 10 30 ACEERO CC#CCC[NH2+][C@@H]1CCOC1 165136630 344259113 /nfs/dbraw/zinc/25/91/13/344259113.db2.gz YCVIYIACFAJSFQ-SECBINFHSA-N 1 0 153.225 0.778 10 30 ACEERO CC#CCC[NH2+][C@H]1CCOC1 165136714 344259115 /nfs/dbraw/zinc/25/91/15/344259115.db2.gz YCVIYIACFAJSFQ-VIFPVBQESA-N 1 0 153.225 0.778 10 30 ACEERO CC(C)NC(N[C@H]1CC1(C)C)=[NH+]N 165175597 344259346 /nfs/dbraw/zinc/25/93/46/344259346.db2.gz RRBYRXRPBKMBAG-ZETCQYMHSA-N 1 0 184.287 0.602 10 30 ACEERO CC(C)NC(N[C@@H]1CC1(C)C)=[NH+]N 165175478 344259476 /nfs/dbraw/zinc/25/94/76/344259476.db2.gz RRBYRXRPBKMBAG-SSDOTTSWSA-N 1 0 184.287 0.602 10 30 ACEERO CCNC(=[NH+]N)N1CCCC1(C)C 165321817 344261829 /nfs/dbraw/zinc/26/18/29/344261829.db2.gz VUPAPUUDJXARDQ-UHFFFAOYSA-N 1 0 184.287 0.700 10 30 ACEERO CCNC(N[C@@H]1CCC[C@H]1C)=[NH+]N 165362469 344262724 /nfs/dbraw/zinc/26/27/24/344262724.db2.gz AAHJURAJWCSQBT-HTQZYQBOSA-N 1 0 184.287 0.604 10 30 ACEERO CCNC(N[C@@H]1CCC[C@@H]1C)=[NH+]N 165362235 344262728 /nfs/dbraw/zinc/26/27/28/344262728.db2.gz AAHJURAJWCSQBT-JGVFFNPUSA-N 1 0 184.287 0.604 10 30 ACEERO CCNC(NC1(C)CCCC1)=[NH+]N 165424071 344263457 /nfs/dbraw/zinc/26/34/57/344263457.db2.gz MFFSXVCCGWSLAO-UHFFFAOYSA-N 1 0 184.287 0.748 10 30 ACEERO C#CC(C)(C)NC(=O)[C@H](C)[C@H](C)[NH3+] 165473623 344264411 /nfs/dbraw/zinc/26/44/11/344264411.db2.gz IGSJHHXZQZTPOQ-SFYZADRCSA-N 1 0 182.267 0.498 10 30 ACEERO C#CC(C)(C)NC(=O)[C@@H](C)[C@@H](C)[NH3+] 165473238 344264480 /nfs/dbraw/zinc/26/44/80/344264480.db2.gz IGSJHHXZQZTPOQ-JGVFFNPUSA-N 1 0 182.267 0.498 10 30 ACEERO C#CC(C)(C)NC(=O)[C@@H](C)[C@H](C)[NH3+] 165473500 344264505 /nfs/dbraw/zinc/26/45/05/344264505.db2.gz IGSJHHXZQZTPOQ-YUMQZZPRSA-N 1 0 182.267 0.498 10 30 ACEERO C#CC(C)(C)NC(=O)[C@H](C)[C@@H](C)[NH3+] 165473378 344264580 /nfs/dbraw/zinc/26/45/80/344264580.db2.gz IGSJHHXZQZTPOQ-HTQZYQBOSA-N 1 0 182.267 0.498 10 30 ACEERO C#C[C@H](C)NC(=[NH2+])NC1CC1 165485751 344264914 /nfs/dbraw/zinc/26/49/14/344264914.db2.gz UITURURUPKCKSG-LURJTMIESA-N 1 0 151.213 0.284 10 30 ACEERO CCNC(=[NH+]N)N1C[C@@H](C)[C@@H](C)C1 165489780 344264928 /nfs/dbraw/zinc/26/49/28/344264928.db2.gz IHFCSKUQEUYTPG-OCAPTIKFSA-N 1 0 184.287 0.413 10 30 ACEERO CCNC(=[NH+]N)N1C[C@H](C)CC[C@H]1C 165484742 344265017 /nfs/dbraw/zinc/26/50/17/344265017.db2.gz ROHCXUCPFZJIQG-RKDXNWHRSA-N 1 0 198.314 0.946 10 30 ACEERO CCNC(=[NH+]N)N1C[C@H](C)[C@@H](C)C1 165490025 344265090 /nfs/dbraw/zinc/26/50/90/344265090.db2.gz IHFCSKUQEUYTPG-YUMQZZPRSA-N 1 0 184.287 0.413 10 30 ACEERO C#C[C@@H](C)NC(=[NH2+])NCC 165493441 344265093 /nfs/dbraw/zinc/26/50/93/344265093.db2.gz PQRNATHKOCXBNV-ZCFIWIBFSA-N 1 0 139.202 0.142 10 30 ACEERO CCNC(=[NH+]N)N1C[C@H](C)CC[C@@H]1C 165484510 344265107 /nfs/dbraw/zinc/26/51/07/344265107.db2.gz ROHCXUCPFZJIQG-BDAKNGLRSA-N 1 0 198.314 0.946 10 30 ACEERO C#C[C@@H](C)NC(=[NH2+])NC1CC1 165485877 344265160 /nfs/dbraw/zinc/26/51/60/344265160.db2.gz UITURURUPKCKSG-ZCFIWIBFSA-N 1 0 151.213 0.284 10 30 ACEERO C#C[C@H](C)NC(=[NH2+])NCC 165493302 344265220 /nfs/dbraw/zinc/26/52/20/344265220.db2.gz PQRNATHKOCXBNV-LURJTMIESA-N 1 0 139.202 0.142 10 30 ACEERO CCNC(Nc1ccsc1)=[NH+]N 165501355 344265562 /nfs/dbraw/zinc/26/55/62/344265562.db2.gz UDQBDPKCSLXYTG-UHFFFAOYSA-N 1 0 184.268 0.999 10 30 ACEERO CCNC(=[NH+]N)N1CCC(C)(C)C1 165530305 344265629 /nfs/dbraw/zinc/26/56/29/344265629.db2.gz IUPWHBAKOQEXTK-UHFFFAOYSA-N 1 0 184.287 0.558 10 30 ACEERO CC(C)NC(=[NH+]N)N1CCC(C)(C)C1 165530833 344265657 /nfs/dbraw/zinc/26/56/57/344265657.db2.gz IWMYJBWEXKMBMK-UHFFFAOYSA-N 1 0 198.314 0.946 10 30 ACEERO CCNC(NC1(C)CCC1)=[NH+]N 165643466 344267045 /nfs/dbraw/zinc/26/70/45/344267045.db2.gz MAKGMMONWXAJEC-UHFFFAOYSA-N 1 0 170.260 0.358 10 30 ACEERO CC1(NC(NC2CC2)=[NH+]N)CC1 165649880 344267059 /nfs/dbraw/zinc/26/70/59/344267059.db2.gz OKCRDQVFVZVHSO-UHFFFAOYSA-N 1 0 168.244 0.110 10 30 ACEERO CC(C)NC(NC1(C)CCC1)=[NH+]N 165644143 344267081 /nfs/dbraw/zinc/26/70/81/344267081.db2.gz DQOZVSIFKUTQQF-UHFFFAOYSA-N 1 0 184.287 0.746 10 30 ACEERO CC1(NC(NC2CCCC2)=[NH+]N)CC1 165649340 344267087 /nfs/dbraw/zinc/26/70/87/344267087.db2.gz MOZYXKBWTXDWBS-UHFFFAOYSA-N 1 0 196.298 0.890 10 30 ACEERO C#CCCC(=O)[C@@H]1CCC[NH2+]1 167655897 344310536 /nfs/dbraw/zinc/31/05/36/344310536.db2.gz PKLSPNLVIHUNEJ-QMMMGPOBSA-N 1 0 151.209 0.721 10 30 ACEERO C=C[C@H](C)N1CCO[C@H](C[NH3+])C1 165653311 344267549 /nfs/dbraw/zinc/26/75/49/344267549.db2.gz WUQVEMAHBFTLAT-DTWKUNHWSA-N 1 0 170.256 0.220 10 30 ACEERO C=C[C@@H](C)N1CCO[C@H](C[NH3+])C1 165653421 344267425 /nfs/dbraw/zinc/26/74/25/344267425.db2.gz WUQVEMAHBFTLAT-RKDXNWHRSA-N 1 0 170.256 0.220 10 30 ACEERO CC1CC(NC(NC(C)C)=[NH+]N)C1 165706444 344267805 /nfs/dbraw/zinc/26/78/05/344267805.db2.gz MUVZKKDCSIJPFB-UHFFFAOYSA-N 1 0 184.287 0.602 10 30 ACEERO CCNC(NC1CC(C)C1)=[NH+]N 165705844 344267884 /nfs/dbraw/zinc/26/78/84/344267884.db2.gz HKHRYYODXFHEDK-UHFFFAOYSA-N 1 0 170.260 0.214 10 30 ACEERO CC1CC(NC(NC2CC2)=[NH+]N)C1 165706831 344267898 /nfs/dbraw/zinc/26/78/98/344267898.db2.gz PHEDEQBEFQTDGL-UHFFFAOYSA-N 1 0 182.271 0.356 10 30 ACEERO C=C[C@@H](C)NC1=[NH+]CCN1 165737598 344268198 /nfs/dbraw/zinc/26/81/98/344268198.db2.gz NXEWVRMDUXACAC-ZCFIWIBFSA-N 1 0 139.202 0.110 10 30 ACEERO C=C[C@H](C)NC1=[NH+]CCN1 165737469 344268283 /nfs/dbraw/zinc/26/82/83/344268283.db2.gz NXEWVRMDUXACAC-LURJTMIESA-N 1 0 139.202 0.110 10 30 ACEERO C=CC[C@@H](C)NC1=[NH+]CCN1 165735478 344268320 /nfs/dbraw/zinc/26/83/20/344268320.db2.gz VIVIIYIQIVAZAJ-SSDOTTSWSA-N 1 0 153.229 0.500 10 30 ACEERO C=CC[C@H](C)NC1=[NH+]CCN1 165735362 344268467 /nfs/dbraw/zinc/26/84/67/344268467.db2.gz VIVIIYIQIVAZAJ-ZETCQYMHSA-N 1 0 153.229 0.500 10 30 ACEERO CN(C(NC1CC1)=[NH+]N)C1CCC1 165754813 344268851 /nfs/dbraw/zinc/26/88/51/344268851.db2.gz JNWSSPJBUWNIEX-UHFFFAOYSA-N 1 0 182.271 0.452 10 30 ACEERO CC(C)NC(=[NH+]N)N1C[C@H](C)C[C@H]1C 165779027 344269156 /nfs/dbraw/zinc/26/91/56/344269156.db2.gz OAYHIPPXMLXTBJ-RKDXNWHRSA-N 1 0 198.314 0.944 10 30 ACEERO CC(C)NC(=[NH+]N)N1C[C@H](C)C[C@@H]1C 165778786 344269169 /nfs/dbraw/zinc/26/91/69/344269169.db2.gz OAYHIPPXMLXTBJ-BDAKNGLRSA-N 1 0 198.314 0.944 10 30 ACEERO CCNC(=[NH+]N)N1C[C@H](C)C[C@@H]1C 165776688 344269243 /nfs/dbraw/zinc/26/92/43/344269243.db2.gz MRSJFCAPOXMOTA-SFYZADRCSA-N 1 0 184.287 0.556 10 30 ACEERO CCNC(=[NH+]N)N1C[C@H](C)C[C@H]1C 165776934 344269256 /nfs/dbraw/zinc/26/92/56/344269256.db2.gz MRSJFCAPOXMOTA-HTQZYQBOSA-N 1 0 184.287 0.556 10 30 ACEERO C#CCC(=O)[C@@H]([NH3+])C(C)C 167781629 344314622 /nfs/dbraw/zinc/31/46/22/344314622.db2.gz JWFYZFHEACSIPX-QMMMGPOBSA-N 1 0 139.198 0.562 10 30 ACEERO CCN(CC[NH3+])c1cnccc1C#N 165950452 344272763 /nfs/dbraw/zinc/27/27/63/344272763.db2.gz DUFCVMRUQKDBJU-UHFFFAOYSA-N 1 0 190.250 0.738 10 30 ACEERO CCN(CC[NH3+])c1cccnc1C#N 165951972 344272784 /nfs/dbraw/zinc/27/27/84/344272784.db2.gz QUPFTVAFPAYYAE-UHFFFAOYSA-N 1 0 190.250 0.738 10 30 ACEERO C#CC(C)(C)Oc1cc(NN)[nH+]cn1 166010293 344273704 /nfs/dbraw/zinc/27/37/04/344273704.db2.gz IUGFIWIUQKNSAO-UHFFFAOYSA-N 1 0 192.222 0.553 10 30 ACEERO CC#CC[C@H]1C[NH2+]CCC1=O 168162847 344322600 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10 30 ACEERO C[NH2+]C1(C)CCN(CCC#N)CC1 168472457 344331393 /nfs/dbraw/zinc/33/13/93/344331393.db2.gz DVLMJZKDMONYHU-UHFFFAOYSA-N 1 0 181.283 0.974 10 30 ACEERO C[NH2+]C1(C)CCN(CC#N)CC1 168471912 344331442 /nfs/dbraw/zinc/33/14/42/344331442.db2.gz NIVPXMFIICDPFJ-UHFFFAOYSA-N 1 0 167.256 0.584 10 30 ACEERO C#CCC(=O)C1([NH3+])CCCC1 168590703 344333086 /nfs/dbraw/zinc/33/30/86/344333086.db2.gz ZCQHNSCQZRNJHP-UHFFFAOYSA-N 1 0 151.209 0.850 10 30 ACEERO C#CC[C@H]([NH3+])[C@@H]1CCCCO1 168650630 344333923 /nfs/dbraw/zinc/33/39/23/344333923.db2.gz PTDOBKKZLOGKJI-IUCAKERBSA-N 1 0 153.225 0.906 10 30 ACEERO C#CC[C@@H]([NH3+])[C@@H]1CCCCO1 168650702 344333947 /nfs/dbraw/zinc/33/39/47/344333947.db2.gz PTDOBKKZLOGKJI-BDAKNGLRSA-N 1 0 153.225 0.906 10 30 ACEERO C=CCC[NH2+][C@H](CC)CN 168620832 344334137 /nfs/dbraw/zinc/33/41/37/344334137.db2.gz QVFBKCKLFSHCER-MRVPVSSYSA-N 1 0 142.246 0.889 10 30 ACEERO C#CC[C@@H]([NH3+])[C@H]1CCCCO1 168650861 344334518 /nfs/dbraw/zinc/33/45/18/344334518.db2.gz PTDOBKKZLOGKJI-RKDXNWHRSA-N 1 0 153.225 0.906 10 30 ACEERO C#CC[C@H]([NH3+])[C@H]1CCCCO1 168650789 344334539 /nfs/dbraw/zinc/33/45/39/344334539.db2.gz PTDOBKKZLOGKJI-DTWKUNHWSA-N 1 0 153.225 0.906 10 30 ACEERO CC#CCC(=O)C(C)(C)[NH3+] 168662182 344334584 /nfs/dbraw/zinc/33/45/84/344334584.db2.gz SEQNZYPASQPPRR-UHFFFAOYSA-N 1 0 139.198 0.706 10 30 ACEERO C=C(C)[C@H]1C[NH2+]CCO1 168662929 344334692 /nfs/dbraw/zinc/33/46/92/344334692.db2.gz XTYKDEUKCJSSQJ-SSDOTTSWSA-N 1 0 127.187 0.551 10 30 ACEERO C=CCC(=O)C(C)(C)[NH3+] 168657656 344334697 /nfs/dbraw/zinc/33/46/97/344334697.db2.gz KECMQKSMACKCDO-UHFFFAOYSA-N 1 0 127.187 0.869 10 30 ACEERO C=C(C)[C@@H]1C[NH2+]CCO1 168662836 344334714 /nfs/dbraw/zinc/33/47/14/344334714.db2.gz XTYKDEUKCJSSQJ-ZETCQYMHSA-N 1 0 127.187 0.551 10 30 ACEERO C#CCC(=O)C(C)(C)[NH3+] 168657101 344334790 /nfs/dbraw/zinc/33/47/90/344334790.db2.gz QUZHPADSXCZUQJ-UHFFFAOYSA-N 1 0 125.171 0.316 10 30 ACEERO C=CC(=O)C(C)(C)[NH3+] 168668334 344334793 /nfs/dbraw/zinc/33/47/93/344334793.db2.gz JQLGKCGUEUQOEG-UHFFFAOYSA-N 1 0 113.160 0.479 10 30 ACEERO C#CCCC(=O)C(C)(C)[NH3+] 168677489 344335234 /nfs/dbraw/zinc/33/52/34/344335234.db2.gz LYOCYJJZMZGTJA-UHFFFAOYSA-N 1 0 139.198 0.706 10 30 ACEERO C=CC(=O)C[C@H]1CCC[NH2+]1 168735177 344335514 /nfs/dbraw/zinc/33/55/14/344335514.db2.gz QYQCBCDXTPFSAU-SSDOTTSWSA-N 1 0 139.198 0.884 10 30 ACEERO C#CCC(=O)C[C@H]1CCC[NH2+]1 168724784 344335670 /nfs/dbraw/zinc/33/56/70/344335670.db2.gz GVLCKLOOYLISBW-MRVPVSSYSA-N 1 0 151.209 0.721 10 30 ACEERO C=CC(=O)C[C@@H]1CCC[NH2+]1 168735075 344335690 /nfs/dbraw/zinc/33/56/90/344335690.db2.gz QYQCBCDXTPFSAU-ZETCQYMHSA-N 1 0 139.198 0.884 10 30 ACEERO C#CCC(=O)C[C@@H]1CCC[NH2+]1 168724682 344335762 /nfs/dbraw/zinc/33/57/62/344335762.db2.gz GVLCKLOOYLISBW-QMMMGPOBSA-N 1 0 151.209 0.721 10 30 ACEERO C#CC[N@@H+](C)[C@H](C)[C@@H](C)O 168775081 344337015 /nfs/dbraw/zinc/33/70/15/344337015.db2.gz BUCRPGDXQVJGIX-HTQZYQBOSA-N 1 0 141.214 0.321 10 30 ACEERO CC1(C)CNC[C@H](C#N)OC1 168780618 344337047 /nfs/dbraw/zinc/33/70/47/344337047.db2.gz PECPNVJYFHSWIT-ZETCQYMHSA-N 1 0 154.213 0.525 10 30 ACEERO CC1(C)CNC[C@@H](C#N)OC1 168780709 344337143 /nfs/dbraw/zinc/33/71/43/344337143.db2.gz PECPNVJYFHSWIT-SSDOTTSWSA-N 1 0 154.213 0.525 10 30 ACEERO C=CCNc1cc(C)[nH+]c(N)n1 168803635 344337487 /nfs/dbraw/zinc/33/74/87/344337487.db2.gz LLMRCUJRLBCITK-UHFFFAOYSA-N 1 0 164.212 0.965 10 30 ACEERO C=CCCNC(=O)[C@H](C)[NH3+] 168810794 344337581 /nfs/dbraw/zinc/33/75/81/344337581.db2.gz HBAGXOCTBQDHEM-LURJTMIESA-N 1 0 142.202 0.026 10 30 ACEERO C#C[C@@]1(O)CCC[NH2+]CC1 168785966 344337766 /nfs/dbraw/zinc/33/77/66/344337766.db2.gz MEYWBVBCHUKGCY-MRVPVSSYSA-N 1 0 139.198 0.124 10 30 ACEERO C=CCC(=O)[C@H]1C[NH2+]CCO1 168818944 344338021 /nfs/dbraw/zinc/33/80/21/344338021.db2.gz ZVZDDZLHFNAIBE-MRVPVSSYSA-N 1 0 155.197 0.120 10 30 ACEERO C=CCCN1CC[C@@H]([NH3+])C1=O 168836162 344338207 /nfs/dbraw/zinc/33/82/07/344338207.db2.gz SXOTZJSOPPMMRH-SSDOTTSWSA-N 1 0 154.213 0.122 10 30 ACEERO C=CCC(=O)[C@@H]1C[NH2+]CCO1 168818839 344338229 /nfs/dbraw/zinc/33/82/29/344338229.db2.gz ZVZDDZLHFNAIBE-QMMMGPOBSA-N 1 0 155.197 0.120 10 30 ACEERO C=CCCN1CC[C@H]([NH3+])C1=O 168836073 344338333 /nfs/dbraw/zinc/33/83/33/344338333.db2.gz SXOTZJSOPPMMRH-ZETCQYMHSA-N 1 0 154.213 0.122 10 30 ACEERO C=CCCNC(=[NH2+])NC 168850704 344338541 /nfs/dbraw/zinc/33/85/41/344338541.db2.gz HNTKVXWVMOGGQK-UHFFFAOYSA-N 1 0 127.191 0.306 10 30 ACEERO O=CCN1CCC[C@@H]([NH+]2CCCC2)C1 168880568 344338993 /nfs/dbraw/zinc/33/89/93/344338993.db2.gz IWJOPNASMFRONE-LLVKDONJSA-N 1 0 196.294 0.746 10 30 ACEERO C=CCC(=O)N1CC[C@H]([NH3+])C[C@@H]1C 168875661 344339011 /nfs/dbraw/zinc/33/90/11/344339011.db2.gz NGYLQIYFAAPXGC-IUCAKERBSA-N 1 0 182.267 0.901 10 30 ACEERO C=CCC(=O)N1CC[C@H]([NH3+])C[C@H]1C 168875565 344339140 /nfs/dbraw/zinc/33/91/40/344339140.db2.gz NGYLQIYFAAPXGC-BDAKNGLRSA-N 1 0 182.267 0.901 10 30 ACEERO O=CCN1CCC[C@H]([NH+]2CCCC2)C1 168880469 344339150 /nfs/dbraw/zinc/33/91/50/344339150.db2.gz IWJOPNASMFRONE-NSHDSACASA-N 1 0 196.294 0.746 10 30 ACEERO C=CCC(=O)N1CC[C@@H]([NH3+])C[C@@H]1C 168875485 344339236 /nfs/dbraw/zinc/33/92/36/344339236.db2.gz NGYLQIYFAAPXGC-DTWKUNHWSA-N 1 0 182.267 0.901 10 30 ACEERO C=CCC(=O)N1CC[C@@H]([NH3+])C[C@H]1C 168875403 344339239 /nfs/dbraw/zinc/33/92/39/344339239.db2.gz NGYLQIYFAAPXGC-RKDXNWHRSA-N 1 0 182.267 0.901 10 30 ACEERO C[C@H](C#N)N1CCC[C@@H]1C[NH3+] 168912129 344339510 /nfs/dbraw/zinc/33/95/10/344339510.db2.gz APHFPJYVROIROA-HTQZYQBOSA-N 1 0 153.229 0.322 10 30 ACEERO CC[C@H](C#N)N1CCC[C@@H]1C[NH3+] 168918645 344339611 /nfs/dbraw/zinc/33/96/11/344339611.db2.gz MMDNJINSIDLCKE-RKDXNWHRSA-N 1 0 167.256 0.712 10 30 ACEERO CC[C@@H](C#N)N1CCC[C@@H]1C[NH3+] 168918559 344339686 /nfs/dbraw/zinc/33/96/86/344339686.db2.gz MMDNJINSIDLCKE-DTWKUNHWSA-N 1 0 167.256 0.712 10 30 ACEERO C[C@@H](C#N)N1CCC[C@@H]1C[NH3+] 168912020 344339691 /nfs/dbraw/zinc/33/96/91/344339691.db2.gz APHFPJYVROIROA-JGVFFNPUSA-N 1 0 153.229 0.322 10 30 ACEERO CC#CCC(=O)[C@]1(C)COC[C@H]1[NH3+] 168924224 344339916 /nfs/dbraw/zinc/33/99/16/344339916.db2.gz PMCVWIUVIZCJIX-PSASIEDQSA-N 1 0 181.235 0.333 10 30 ACEERO C[C@@H](C#N)CN1CCC[C@@H]1C[NH3+] 168923992 344339836 /nfs/dbraw/zinc/33/98/36/344339836.db2.gz AQQPEUVAVNFQFI-DTWKUNHWSA-N 1 0 167.256 0.569 10 30 ACEERO CC#CCC(=O)[C@]1(C)COC[C@@H]1[NH3+] 168924051 344339870 /nfs/dbraw/zinc/33/98/70/344339870.db2.gz PMCVWIUVIZCJIX-WCBMZHEXSA-N 1 0 181.235 0.333 10 30 ACEERO CC#CCC(=O)[C@@]1(C)COC[C@@H]1[NH3+] 168924137 344339908 /nfs/dbraw/zinc/33/99/08/344339908.db2.gz PMCVWIUVIZCJIX-WPRPVWTQSA-N 1 0 181.235 0.333 10 30 ACEERO CC#CCC(=O)[C@@]1(C)COC[C@H]1[NH3+] 168924298 344339951 /nfs/dbraw/zinc/33/99/51/344339951.db2.gz PMCVWIUVIZCJIX-SCZZXKLOSA-N 1 0 181.235 0.333 10 30 ACEERO C=C[C@H](C)N1CCC[C@@H]1C[NH3+] 168933878 344340363 /nfs/dbraw/zinc/34/03/63/344340363.db2.gz PXSVWIORFIXHSK-DTWKUNHWSA-N 1 0 154.257 0.984 10 30 ACEERO C=C[C@@H](C)N1CCC[C@@H]1C[NH3+] 168933963 344340381 /nfs/dbraw/zinc/34/03/81/344340381.db2.gz PXSVWIORFIXHSK-RKDXNWHRSA-N 1 0 154.257 0.984 10 30 ACEERO C=C(C)CC[N@@H+]1CC[C@@H](N)C1 169091521 344344456 /nfs/dbraw/zinc/34/44/56/344344456.db2.gz HUXRWWLSIYLLAR-SECBINFHSA-N 1 0 154.257 0.986 10 30 ACEERO C[C@H]1C[C@H]([NH3+])CCN1CC#N 168958384 344340868 /nfs/dbraw/zinc/34/08/68/344340868.db2.gz XJTOTWDPGLJICM-JGVFFNPUSA-N 1 0 153.229 0.322 10 30 ACEERO C[C@@H]1C[C@@H]([NH3+])CCN1CC#N 168958469 344340872 /nfs/dbraw/zinc/34/08/72/344340872.db2.gz XJTOTWDPGLJICM-SFYZADRCSA-N 1 0 153.229 0.322 10 30 ACEERO C[C@@H]1C[C@H]([NH3+])CCN1CC#N 168958300 344340875 /nfs/dbraw/zinc/34/08/75/344340875.db2.gz XJTOTWDPGLJICM-HTQZYQBOSA-N 1 0 153.229 0.322 10 30 ACEERO C[C@@H]1C[C@H]([NH3+])CCN1CCC#N 168959281 344340879 /nfs/dbraw/zinc/34/08/79/344340879.db2.gz BPYLPBATZIYYJS-RKDXNWHRSA-N 1 0 167.256 0.712 10 30 ACEERO C[C@H]1C[C@@H]([NH3+])CCN1CCC#N 168959539 344340882 /nfs/dbraw/zinc/34/08/82/344340882.db2.gz BPYLPBATZIYYJS-IUCAKERBSA-N 1 0 167.256 0.712 10 30 ACEERO C[C@H]1C[C@@H]([NH3+])CCN1CC#N 168958551 344341161 /nfs/dbraw/zinc/34/11/61/344341161.db2.gz XJTOTWDPGLJICM-YUMQZZPRSA-N 1 0 153.229 0.322 10 30 ACEERO C[C@@H]1C[C@@H]([NH3+])CCN1CCC#N 168959450 344341176 /nfs/dbraw/zinc/34/11/76/344341176.db2.gz BPYLPBATZIYYJS-BDAKNGLRSA-N 1 0 167.256 0.712 10 30 ACEERO C=C(C)CC[NH2+]CCN 168980574 344341742 /nfs/dbraw/zinc/34/17/42/344341742.db2.gz MTGSVQGKBAGDJI-UHFFFAOYSA-N 1 0 128.219 0.501 10 30 ACEERO C#CCC(=O)[C@H](C)C[NH3+] 168998295 344341974 /nfs/dbraw/zinc/34/19/74/344341974.db2.gz UPDWHMUAIKTROM-ZCFIWIBFSA-N 1 0 125.171 0.174 10 30 ACEERO C#CCC(=O)[C@@H](C)C[NH3+] 168998202 344341993 /nfs/dbraw/zinc/34/19/93/344341993.db2.gz UPDWHMUAIKTROM-LURJTMIESA-N 1 0 125.171 0.174 10 30 ACEERO CC#CCC(=O)[C@@H](C)C[NH3+] 169007890 344342365 /nfs/dbraw/zinc/34/23/65/344342365.db2.gz LRAJKDCVHZRSDR-ZETCQYMHSA-N 1 0 139.198 0.564 10 30 ACEERO CC#CCC(=O)[C@H](C)C[NH3+] 169007985 344342684 /nfs/dbraw/zinc/34/26/84/344342684.db2.gz LRAJKDCVHZRSDR-SSDOTTSWSA-N 1 0 139.198 0.564 10 30 ACEERO C#CCCC(=O)[C@H](C)C[NH3+] 169037752 344343012 /nfs/dbraw/zinc/34/30/12/344343012.db2.gz NHHIACUFTHSTGK-SSDOTTSWSA-N 1 0 139.198 0.564 10 30 ACEERO N/C(=N\O)c1ccc(C[NH3+])c(Cl)c1 169028757 344343038 /nfs/dbraw/zinc/34/30/38/344343038.db2.gz FXXRHYYEXFAPPH-UHFFFAOYSA-N 1 0 199.641 0.893 10 30 ACEERO C#CCCC(=O)[C@@H](C)C[NH3+] 169037663 344343189 /nfs/dbraw/zinc/34/31/89/344343189.db2.gz NHHIACUFTHSTGK-ZETCQYMHSA-N 1 0 139.198 0.564 10 30 ACEERO CC#CCC(=O)[C@H](C)[NH2+]C 169060522 344343406 /nfs/dbraw/zinc/34/34/06/344343406.db2.gz PCQNBIIDVLKLKN-ZETCQYMHSA-N 1 0 139.198 0.577 10 30 ACEERO CC#CCC(=O)[C@@H](C)[NH2+]C 169060435 344343623 /nfs/dbraw/zinc/34/36/23/344343623.db2.gz PCQNBIIDVLKLKN-SSDOTTSWSA-N 1 0 139.198 0.577 10 30 ACEERO C#CCCN1CC[C@H]2CC[C@@H](C1)[NH2+]2 169077438 344343961 /nfs/dbraw/zinc/34/39/61/344343961.db2.gz INWUOJHFVNGYIK-MNOVXSKESA-N 1 0 178.279 0.836 10 30 ACEERO N#CCN1CC[C@H]2CC[C@@H](C1)[NH2+]2 169084213 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/nfs/dbraw/zinc/58/75/71/344587571.db2.gz RTMDJGRYJXMFJD-YUMQZZPRSA-N 1 0 168.240 0.381 10 30 ACEERO C=C[C@H](C)NC(N)=[NH2+] 229237446 344587594 /nfs/dbraw/zinc/58/75/94/344587594.db2.gz DCSXUQSDJYYEKY-BYPYZUCNSA-N 1 0 113.164 0.044 10 30 ACEERO C=C[C@H](C)NC(=[NH2+])NC 229237334 344587599 /nfs/dbraw/zinc/58/75/99/344587599.db2.gz VOZPYWAHMGIBCR-YFKPBYRVSA-N 1 0 127.191 0.305 10 30 ACEERO C=C[C@@H](C)N1CCC[C@@H]([NH3+])C1=O 229282192 344588939 /nfs/dbraw/zinc/58/89/39/344588939.db2.gz NSWNDPLIYPKWNW-HTQZYQBOSA-N 1 0 168.240 0.511 10 30 ACEERO C=C[C@@H](C)N1CCC[C@H]([NH2+]C)C1=O 229281897 344588955 /nfs/dbraw/zinc/58/89/55/344588955.db2.gz SVOUQOQJCGXYAT-BDAKNGLRSA-N 1 0 182.267 0.771 10 30 ACEERO C=C[C@H](C)N1CCC[C@@H]([NH3+])C1=O 229282181 344588957 /nfs/dbraw/zinc/58/89/57/344588957.db2.gz NSWNDPLIYPKWNW-JGVFFNPUSA-N 1 0 168.240 0.511 10 30 ACEERO C=C[C@H](C)N1CCC[C@H]([NH2+]C)C1=O 229281878 344588995 /nfs/dbraw/zinc/58/89/95/344588995.db2.gz SVOUQOQJCGXYAT-IUCAKERBSA-N 1 0 182.267 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229321988 344591192 /nfs/dbraw/zinc/59/11/92/344591192.db2.gz WVEAIDCKBIVHAF-LURJTMIESA-N 1 0 127.187 0.549 10 30 ACEERO C=C[C@@H](C)[NH2+]C1COC1 229321977 344591211 /nfs/dbraw/zinc/59/12/11/344591211.db2.gz WVEAIDCKBIVHAF-ZCFIWIBFSA-N 1 0 127.187 0.549 10 30 ACEERO C=C[C@H](C)N[C@H]1CCC[NH2+]C1 229323895 344591216 /nfs/dbraw/zinc/59/12/16/344591216.db2.gz QPYBKYJERQOPEF-IUCAKERBSA-N 1 0 154.257 0.903 10 30 ACEERO C=C[C@@H](C)NC1C[NH2+]C1 229321832 344591251 /nfs/dbraw/zinc/59/12/51/344591251.db2.gz XPFHSXYCTAQAQS-ZCFIWIBFSA-N 1 0 126.203 0.122 10 30 ACEERO C=C[C@@H](C)N[C@@H]1CCC[NH2+]C1 229323862 344591252 /nfs/dbraw/zinc/59/12/52/344591252.db2.gz QPYBKYJERQOPEF-RKDXNWHRSA-N 1 0 154.257 0.903 10 30 ACEERO C=C[C@H](C)NC1C[NH2+]C1 229321839 344591287 /nfs/dbraw/zinc/59/12/87/344591287.db2.gz XPFHSXYCTAQAQS-LURJTMIESA-N 1 0 126.203 0.122 10 30 ACEERO C=C[C@@H](C)N[C@H]1CCC[NH2+]C1 229323885 344591346 /nfs/dbraw/zinc/59/13/46/344591346.db2.gz QPYBKYJERQOPEF-BDAKNGLRSA-N 1 0 154.257 0.903 10 30 ACEERO C=C[C@H](C)N[C@@H]1CCC[NH2+]C1 229323875 344591381 /nfs/dbraw/zinc/59/13/81/344591381.db2.gz QPYBKYJERQOPEF-DTWKUNHWSA-N 1 0 154.257 0.903 10 30 ACEERO CO[C@@H](C)[C@@](C)(C#N)N1CC[NH2+]CC1 229397590 344593595 /nfs/dbraw/zinc/59/35/95/344593595.db2.gz BTHQGAZMDRGVFZ-VHSXEESVSA-N 1 0 197.282 0.209 10 30 ACEERO CO[C@H](C)[C@](C)(N)C#N 229397575 344593631 /nfs/dbraw/zinc/59/36/31/344593631.db2.gz OLCUXDPSBPNECN-PHDIDXHHSA-N 1 0 128.175 0.262 10 30 ACEERO CO[C@H](C)[C@](C)(C#N)N1CC[NH2+]CC1 229397620 344593681 /nfs/dbraw/zinc/59/36/81/344593681.db2.gz BTHQGAZMDRGVFZ-ZJUUUORDSA-N 1 0 197.282 0.209 10 30 ACEERO C[C@@H]1C[C@@H](C)[C@@H](C)N(C(N)=[NH+]N)C1 229433110 344595331 /nfs/dbraw/zinc/59/53/31/344595331.db2.gz SKNFWDCKSJLOFI-BWZBUEFSSA-N 1 0 184.287 0.541 10 30 ACEERO C[NH2+]CC#CCc1nccn1C 229454948 344596515 /nfs/dbraw/zinc/59/65/15/344596515.db2.gz FBJLMXOKQYDHQX-UHFFFAOYSA-N 1 0 163.224 0.185 10 30 ACEERO C[NH2+]CC#Cc1cnccc1C 229454573 344596520 /nfs/dbraw/zinc/59/65/20/344596520.db2.gz BPGORXWKFKJISD-UHFFFAOYSA-N 1 0 160.220 0.961 10 30 ACEERO C[NH2+]CC#CCc1nccs1 229455132 344596534 /nfs/dbraw/zinc/59/65/34/344596534.db2.gz SWVUMUPXUWVTAO-UHFFFAOYSA-N 1 0 166.249 0.908 10 30 ACEERO CC(C)N[C@@]1(C#N)CC[NH2+]C[C@H]1C 229492216 344597700 /nfs/dbraw/zinc/59/77/00/344597700.db2.gz HTSSPQXUTSGOBX-NXEZZACHSA-N 1 0 181.283 0.876 10 30 ACEERO CC(C)N[C@]1(C#N)CC[NH2+]C[C@H]1C 229492204 344597704 /nfs/dbraw/zinc/59/77/04/344597704.db2.gz HTSSPQXUTSGOBX-ZJUUUORDSA-N 1 0 181.283 0.876 10 30 ACEERO CCN[C@@]1(C#N)CC[NH2+]C[C@H]1C 229492113 344597716 /nfs/dbraw/zinc/59/77/16/344597716.db2.gz AOJDSUNSPXRABP-RKDXNWHRSA-N 1 0 167.256 0.488 10 30 ACEERO C[C@@H]1C[NH2+]CC[C@@]1(C#N)NC1CC1 229492266 344597744 /nfs/dbraw/zinc/59/77/44/344597744.db2.gz HLWHBXYNQSLAER-SCZZXKLOSA-N 1 0 179.267 0.630 10 30 ACEERO CN[C@]1(C#N)CC[NH2+]C[C@@H]1C 229492020 344597752 /nfs/dbraw/zinc/59/77/52/344597752.db2.gz BKGUWYZEZJHALK-YUMQZZPRSA-N 1 0 153.229 0.098 10 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KSEIACAGBHFHRA-ZJUUUORDSA-N 1 0 194.278 0.609 10 30 ACEERO C#C[C@H](C)[NH2+][C@@H]1CCOC1 229544119 344602056 /nfs/dbraw/zinc/60/20/56/344602056.db2.gz PGRLATFGYKRICZ-JGVFFNPUSA-N 1 0 139.198 0.387 10 30 ACEERO C#C[C@H](C)[NH2+]CC1(C)COC1 229542416 344602052 /nfs/dbraw/zinc/60/20/52/344602052.db2.gz RCTAYHBXODYKSA-QMMMGPOBSA-N 1 0 153.225 0.634 10 30 ACEERO C#C[C@H](CC)[NH2+]C1COC1 229542260 344602205 /nfs/dbraw/zinc/60/22/05/344602205.db2.gz QLNKOLNZFBUDKW-SSDOTTSWSA-N 1 0 139.198 0.387 10 30 ACEERO C#C[C@@H](C)[NH2+][C@H]1CCOC1 229544126 344602224 /nfs/dbraw/zinc/60/22/24/344602224.db2.gz PGRLATFGYKRICZ-SFYZADRCSA-N 1 0 139.198 0.387 10 30 ACEERO C#C[C@@H](C)[NH2+]CC1(C)COC1 229542410 344602240 /nfs/dbraw/zinc/60/22/40/344602240.db2.gz RCTAYHBXODYKSA-MRVPVSSYSA-N 1 0 153.225 0.634 10 30 ACEERO C#C[C@H](C)[NH2+][C@H]1CCOC1 229544134 344602249 /nfs/dbraw/zinc/60/22/49/344602249.db2.gz PGRLATFGYKRICZ-YUMQZZPRSA-N 1 0 139.198 0.387 10 30 ACEERO CCC1(N/C(N)=[NH+]\O)CCC1 229550563 344602623 /nfs/dbraw/zinc/60/26/23/344602623.db2.gz AUHGADOZMNJBIO-UHFFFAOYSA-N 1 0 157.217 0.613 10 30 ACEERO C=CC[C@@]1(O)CC[NH2+]C[C@H]1C 229552663 344602636 /nfs/dbraw/zinc/60/26/36/344602636.db2.gz QMOPZUNFJSOTRQ-RKDXNWHRSA-N 1 0 155.241 0.923 10 30 ACEERO C=C(C)[C@]1(O)CC[NH2+]C[C@H]1C 229555604 344602644 /nfs/dbraw/zinc/60/26/44/344602644.db2.gz ABZYLXISWCPTOE-RKDXNWHRSA-N 1 0 155.241 0.923 10 30 ACEERO C#C[C@H](C)[NH2+]CC#CC 229555429 344602802 /nfs/dbraw/zinc/60/28/02/344602802.db2.gz UZFLXVYYISVJPF-QMMMGPOBSA-N 1 0 121.183 0.621 10 30 ACEERO C=CC[C@]1(O)CC[NH2+]C[C@H]1C 229552642 344602874 /nfs/dbraw/zinc/60/28/74/344602874.db2.gz QMOPZUNFJSOTRQ-BDAKNGLRSA-N 1 0 155.241 0.923 10 30 ACEERO C=CC[C@]1(O)CC[NH2+]C[C@@H]1C 229552653 344602883 /nfs/dbraw/zinc/60/28/83/344602883.db2.gz QMOPZUNFJSOTRQ-IUCAKERBSA-N 1 0 155.241 0.923 10 30 ACEERO C#CCC[C@@]1(O)CC[NH2+]C[C@H]1C 229554595 344602889 /nfs/dbraw/zinc/60/28/89/344602889.db2.gz KEKHQUGLKARZFG-NXEZZACHSA-N 1 0 167.252 0.760 10 30 ACEERO 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/nfs/dbraw/zinc/60/33/55/344603355.db2.gz QUQNIWVHXNYIHZ-RKDXNWHRSA-N 1 0 153.225 0.777 10 30 ACEERO C=C(C)[C@]1(O)CC[NH2+]C[C@@H]1C 229555616 344603370 /nfs/dbraw/zinc/60/33/70/344603370.db2.gz ABZYLXISWCPTOE-DTWKUNHWSA-N 1 0 155.241 0.923 10 30 ACEERO C=C(C)[C@@]1(O)CC[NH2+]C[C@H]1C 229555628 344603375 /nfs/dbraw/zinc/60/33/75/344603375.db2.gz ABZYLXISWCPTOE-BDAKNGLRSA-N 1 0 155.241 0.923 10 30 ACEERO C#C[C@H](C)N1CC[C@@H](C)[C@@H]([NH3+])C1 229560649 344603740 /nfs/dbraw/zinc/60/37/40/344603740.db2.gz AGZGKOOYJXYAMZ-UTLUCORTSA-N 1 0 166.268 0.677 10 30 ACEERO C#C[C@H](C)N1CCC[C@@H]([NH3+])C1 229559307 344603392 /nfs/dbraw/zinc/60/33/92/344603392.db2.gz CRDFSAPNXZYNMR-DTWKUNHWSA-N 1 0 152.241 0.431 10 30 ACEERO C#C[C@H](CC)N1CCC[C@@H]([NH3+])C1 229559318 344603396 /nfs/dbraw/zinc/60/33/96/344603396.db2.gz OZEBKUJMUKRUNJ-NXEZZACHSA-N 1 0 166.268 0.821 10 30 ACEERO C#C[C@H]([NH2+]C)[C@H]1CCO[C@@H]1C 229561150 344603899 /nfs/dbraw/zinc/60/38/99/344603899.db2.gz 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FYUGUKNVDSOIII-JGVFFNPUSA-N 1 0 184.287 0.591 10 30 ACEERO C#CCC(=O)N1C[C@@H](C)C[C@H]([NH3+])C1 235598811 344758518 /nfs/dbraw/zinc/75/85/18/344758518.db2.gz BJOAUYHFAYYQQE-IUCAKERBSA-N 1 0 180.251 0.205 10 30 ACEERO C#CC[NH2+][C@]1(C)CCO[C@@H]1C 235594186 344758627 /nfs/dbraw/zinc/75/86/27/344758627.db2.gz ASIDXIJOKYOMDI-RKDXNWHRSA-N 1 0 153.225 0.777 10 30 ACEERO C[C@H]1CCC[NH2+][C@@H]1C(=O)NCC#N 235600965 344758850 /nfs/dbraw/zinc/75/88/50/344758850.db2.gz LTTPAFHPDHTABV-YUMQZZPRSA-N 1 0 181.239 0.014 10 30 ACEERO C#CCC(=O)N[C@@H]1CC[NH2+][C@@H](C)C1 235604714 344758863 /nfs/dbraw/zinc/75/88/63/344758863.db2.gz DPMSNOUVBIUSDD-DTWKUNHWSA-N 1 0 180.251 0.266 10 30 ACEERO C#CCNC(=O)[C@H]1[NH2+]CCC[C@@H]1C 235600928 344758870 /nfs/dbraw/zinc/75/88/70/344758870.db2.gz PKLKUWGQLYANDS-IUCAKERBSA-N 1 0 180.251 0.124 10 30 ACEERO C#CCC(=O)N1C[C@H](C)[NH2+][C@@H](C)C1 235609083 344759146 /nfs/dbraw/zinc/75/91/46/344759146.db2.gz HZBNEDOBNJXAQG-IUCAKERBSA-N 1 0 180.251 0.219 10 30 ACEERO 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/nfs/dbraw/zinc/77/77/51/344777751.db2.gz CNVURTGBBQYJJY-UHFFFAOYSA-N 1 0 107.156 0.667 10 30 ACEERO [NH3+]C1CCN(C(=O)CCS)CC1 236223495 344777860 /nfs/dbraw/zinc/77/78/60/344777860.db2.gz QFRSVFZMFBNDQO-UHFFFAOYSA-N 1 0 188.296 0.256 10 30 ACEERO C#CC(=O)N[C@H](C[NH3+])C1CCCC1 236225975 344778126 /nfs/dbraw/zinc/77/81/26/344778126.db2.gz TZHNAHSLDZJZNM-SECBINFHSA-N 1 0 180.251 0.253 10 30 ACEERO C#CC(=O)N[C@@H](C[NH3+])C1CCCC1 236243397 344778356 /nfs/dbraw/zinc/77/83/56/344778356.db2.gz TZHNAHSLDZJZNM-VIFPVBQESA-N 1 0 180.251 0.253 10 30 ACEERO C#CCC(=O)N[C@@H]1CCCC[C@H]1[NH3+] 236293977 344779576 /nfs/dbraw/zinc/77/95/76/344779576.db2.gz MFAWXIUOIKWUNP-RKDXNWHRSA-N 1 0 180.251 0.396 10 30 ACEERO C#CCC[C@H]([NH3+])C(F)F 236287674 344779662 /nfs/dbraw/zinc/77/96/62/344779662.db2.gz LLWMFVZLQRCREW-YFKPBYRVSA-N 1 0 133.141 0.992 10 30 ACEERO C#CCC(=O)N[C@@H]1CCCCC[C@H]1[NH3+] 236295261 344779670 /nfs/dbraw/zinc/77/96/70/344779670.db2.gz NJZXXFHGVSTREQ-NXEZZACHSA-N 1 0 194.278 0.786 10 30 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1 0 191.234 0.447 10 30 ACEERO C#CCNc1cc[nH+]cc1N 236383193 344783965 /nfs/dbraw/zinc/78/39/65/344783965.db2.gz YESOSYUTPKFNOV-UHFFFAOYSA-N 1 0 147.181 0.709 10 30 ACEERO C#CCCC(=O)N[C@@H]1CCCC[NH2+]C1 236396805 344784257 /nfs/dbraw/zinc/78/42/57/344784257.db2.gz HAXAQIQKHKJLNQ-SNVBAGLBSA-N 1 0 194.278 0.658 10 30 ACEERO C#CCCC(=O)N[C@H]1CCCC[NH2+]C1 236396831 344784457 /nfs/dbraw/zinc/78/44/57/344784457.db2.gz HAXAQIQKHKJLNQ-JTQLQIEISA-N 1 0 194.278 0.658 10 30 ACEERO C#CCC(=O)NC[C@@H]1CCCC[NH2+]1 236406377 344784736 /nfs/dbraw/zinc/78/47/36/344784736.db2.gz IKADJSADBLEUJE-VIFPVBQESA-N 1 0 180.251 0.268 10 30 ACEERO C#CCC(=O)NC[C@@H]1CCC[NH2+]C1 236406387 344784738 /nfs/dbraw/zinc/78/47/38/344784738.db2.gz OUTNQJBQWXPPFH-SECBINFHSA-N 1 0 180.251 0.126 10 30 ACEERO C#CCC(=O)NC[C@H]1CCCC[NH2+]1 236406420 344784761 /nfs/dbraw/zinc/78/47/61/344784761.db2.gz IKADJSADBLEUJE-SECBINFHSA-N 1 0 180.251 0.268 10 30 ACEERO C#CCC(=O)N[C@H]1CCCC[NH2+]C1 236406610 344784786 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ACEERO C#CC[C@H](O)[C@@H]1CCC[NH2+]1 236508604 344787001 /nfs/dbraw/zinc/78/70/01/344787001.db2.gz LLEQQACFXSFATC-YUMQZZPRSA-N 1 0 139.198 0.123 10 30 ACEERO C#CC[C@H](O)[C@H]1CCC[NH2+]1 236508742 344787169 /nfs/dbraw/zinc/78/71/69/344787169.db2.gz LLEQQACFXSFATC-SFYZADRCSA-N 1 0 139.198 0.123 10 30 ACEERO N#CCCC[NH2+]C[C@H](O)C(F)(F)F 236523923 344787470 /nfs/dbraw/zinc/78/74/70/344787470.db2.gz IDPYZNFKRIJEDT-LURJTMIESA-N 1 0 196.172 0.803 10 30 ACEERO C#CCC[C@H](O)[C@@H]1CCC[NH2+]1 236523612 344787502 /nfs/dbraw/zinc/78/75/02/344787502.db2.gz SUOHAIUBICTGNP-IUCAKERBSA-N 1 0 153.225 0.513 10 30 ACEERO C#CCC[C@@H](O)[C@@H]1CCC[NH2+]1 236536141 344788232 /nfs/dbraw/zinc/78/82/32/344788232.db2.gz SUOHAIUBICTGNP-DTWKUNHWSA-N 1 0 153.225 0.513 10 30 ACEERO C#CCC[C@@H](O)[C@H]1CCC[NH2+]1 236536276 344788544 /nfs/dbraw/zinc/78/85/44/344788544.db2.gz SUOHAIUBICTGNP-RKDXNWHRSA-N 1 0 153.225 0.513 10 30 ACEERO C#CC[C@@H](O)[C@@H]1CCC[NH2+]1 236550708 344788664 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AHGZTXDRDKRLLP-UWVGGRQHSA-N 1 0 181.283 0.972 10 30 ACEERO O=C[C@@H]1CCC[N@@H+]([C@H]2CCOC2)C1 251468237 344854557 /nfs/dbraw/zinc/85/45/57/344854557.db2.gz VNFQYBNZYMSWOJ-ZJUUUORDSA-N 1 0 183.251 0.686 10 30 ACEERO O=C[C@H]1CCC[N@@H+]([C@H]2CCOC2)C1 251468235 344854713 /nfs/dbraw/zinc/85/47/13/344854713.db2.gz VNFQYBNZYMSWOJ-UWVGGRQHSA-N 1 0 183.251 0.686 10 30 ACEERO C[C@H]1CC[N@H+](C[C@H]2CO2)C1 251521341 344855689 /nfs/dbraw/zinc/85/56/89/344855689.db2.gz ABLQPYWWAAQPRQ-YUMQZZPRSA-N 1 0 141.214 0.727 10 30 ACEERO C[C@@H]1CC[N@H+](C[C@H]2CO2)C1 251521335 344855693 /nfs/dbraw/zinc/85/56/93/344855693.db2.gz ABLQPYWWAAQPRQ-SFYZADRCSA-N 1 0 141.214 0.727 10 30 ACEERO C=C[C@@H](C)N(C)[C@H]1CC[NH2+]C1 251539192 344856314 /nfs/dbraw/zinc/85/63/14/344856314.db2.gz KUCWDBJTRZUMTA-BDAKNGLRSA-N 1 0 154.257 0.855 10 30 ACEERO C[C@@H]1CCN(CC#N)C[C@H]1[NH3+] 251538320 344856423 /nfs/dbraw/zinc/85/64/23/344856423.db2.gz BGVZMHFVIHDJQR-HTQZYQBOSA-N 1 0 153.229 0.179 10 30 ACEERO C=C[C@H](C)N(C)[C@H]1CC[NH2+]C1 251539197 344856478 /nfs/dbraw/zinc/85/64/78/344856478.db2.gz KUCWDBJTRZUMTA-IUCAKERBSA-N 1 0 154.257 0.855 10 30 ACEERO C[C@H]1CCN(CC#N)C[C@H]1[NH3+] 251538504 344856529 /nfs/dbraw/zinc/85/65/29/344856529.db2.gz BGVZMHFVIHDJQR-JGVFFNPUSA-N 1 0 153.229 0.179 10 30 ACEERO C[C@H]([NH3+])CC(=O)N[C@@H]1CCC[C@H]1C#N 251557530 344857820 /nfs/dbraw/zinc/85/78/20/344857820.db2.gz MAQMXGBGQIOOFX-XHNCKOQMSA-N 1 0 195.266 0.532 10 30 ACEERO CC[C@@H]1CN(CC#N)CC[C@H]1[NH3+] 251554597 344857876 /nfs/dbraw/zinc/85/78/76/344857876.db2.gz BGIVHOHVMJTABS-RKDXNWHRSA-N 1 0 167.256 0.569 10 30 ACEERO CC[C@H]1CN(CC#N)CC[C@H]1[NH3+] 251554582 344857962 /nfs/dbraw/zinc/85/79/62/344857962.db2.gz BGIVHOHVMJTABS-DTWKUNHWSA-N 1 0 167.256 0.569 10 30 ACEERO C[C@H]([NH3+])CC(=O)N[C@H]1CCC[C@H]1C#N 251557521 344858027 /nfs/dbraw/zinc/85/80/27/344858027.db2.gz MAQMXGBGQIOOFX-CIUDSAMLSA-N 1 0 195.266 0.532 10 30 ACEERO C[C@@H]1CCN([C@H](C)C#N)C[C@H]1[NH3+] 251570345 344858320 /nfs/dbraw/zinc/85/83/20/344858320.db2.gz DIFBNOYSVISHCU-IWSPIJDZSA-N 1 0 167.256 0.568 10 30 ACEERO C[C@H](C#N)CN1CC[C@H](C)[C@H]([NH3+])C1 251576489 344858377 /nfs/dbraw/zinc/85/83/77/344858377.db2.gz DSPYUYZUCWPLJE-KXUCPTDWSA-N 1 0 181.283 0.815 10 30 ACEERO C[C@H](C#N)CN1CC[C@@H](C)[C@H]([NH3+])C1 251576500 344858471 /nfs/dbraw/zinc/85/84/71/344858471.db2.gz DSPYUYZUCWPLJE-OPRDCNLKSA-N 1 0 181.283 0.815 10 30 ACEERO C[C@H](C#N)CN1CC[C@H](C)[C@@H]([NH3+])C1 251576503 344858496 /nfs/dbraw/zinc/85/84/96/344858496.db2.gz DSPYUYZUCWPLJE-UTLUCORTSA-N 1 0 181.283 0.815 10 30 ACEERO C[C@@H](C#N)N1CC[C@@H](C)[C@H]([NH3+])C1 251570333 344858668 /nfs/dbraw/zinc/85/86/68/344858668.db2.gz DIFBNOYSVISHCU-HRDYMLBCSA-N 1 0 167.256 0.568 10 30 ACEERO C[C@@H]1CCCN([C@H](C)C#N)[C@@H]1C[NH3+] 251569061 344858744 /nfs/dbraw/zinc/85/87/44/344858744.db2.gz APISSQFGBSBVJO-OPRDCNLKSA-N 1 0 181.283 0.958 10 30 ACEERO C=CCN1CC[C@H](C)[C@H]([NH3+])C1 251581629 344859052 /nfs/dbraw/zinc/85/90/52/344859052.db2.gz FAVGVGNNGKOADX-DTWKUNHWSA-N 1 0 154.257 0.842 10 30 ACEERO C[C@H](C#N)CN1CC[N@H+](C)[C@H](C)C1 251584645 344859122 /nfs/dbraw/zinc/85/91/22/344859122.db2.gz CNACLWMJUXKTHA-NXEZZACHSA-N 1 0 181.283 0.782 10 30 ACEERO C=CCN1CC[C@@H](C)[C@H]([NH3+])C1 251581635 344859224 /nfs/dbraw/zinc/85/92/24/344859224.db2.gz FAVGVGNNGKOADX-RKDXNWHRSA-N 1 0 154.257 0.842 10 30 ACEERO C[C@@H](CC#N)N1CC[C@@H](C)[C@H]([NH3+])C1 251602678 344860413 /nfs/dbraw/zinc/86/04/13/344860413.db2.gz GJJMFIAZESADMX-KXUCPTDWSA-N 1 0 181.283 0.958 10 30 ACEERO CC[C@H]1CN([C@H](C)C#N)CC[N@@H+]1C 251606864 344860449 /nfs/dbraw/zinc/86/04/49/344860449.db2.gz DJILXZDHCLLJGB-ZJUUUORDSA-N 1 0 181.283 0.924 10 30 ACEERO CC[C@@H]1CN([C@H](C)C#N)CC[N@@H+]1C 251606860 344860605 /nfs/dbraw/zinc/86/06/05/344860605.db2.gz DJILXZDHCLLJGB-NXEZZACHSA-N 1 0 181.283 0.924 10 30 ACEERO C[C@@H]1CCN([C@H](C)CC#N)C[C@H]1[NH3+] 251602681 344860767 /nfs/dbraw/zinc/86/07/67/344860767.db2.gz GJJMFIAZESADMX-OPRDCNLKSA-N 1 0 181.283 0.958 10 30 ACEERO C[C@H](CC#N)N1C[C@@H]2C[NH2+]C[C@H]2C1 251614122 344861156 /nfs/dbraw/zinc/86/11/56/344861156.db2.gz PXMKVBYQKHUUCL-UTLUCORTSA-N 1 0 179.267 0.440 10 30 ACEERO CC[C@@H]1CN([C@H](C)C#N)CC[C@@H]1[NH3+] 251635068 344861692 /nfs/dbraw/zinc/86/16/92/344861692.db2.gz FQPRRKXAFGXGRA-BBBLOLIVSA-N 1 0 181.283 0.958 10 30 ACEERO C[C@H](C#N)CN1C[C@H](C)[NH2+]C[C@@H]1C 251631330 344861847 /nfs/dbraw/zinc/86/18/47/344861847.db2.gz FKXFLWROYZDQQG-UTLUCORTSA-N 1 0 181.283 0.828 10 30 ACEERO C[C@H](C#N)CN1C[C@H](C)[NH2+]C[C@H]1C 251631327 344861980 /nfs/dbraw/zinc/86/19/80/344861980.db2.gz FKXFLWROYZDQQG-KXUCPTDWSA-N 1 0 181.283 0.828 10 30 ACEERO C[C@H](C#N)CN1C[C@@H](C)[NH2+]C[C@H]1C 251631329 344862207 /nfs/dbraw/zinc/86/22/07/344862207.db2.gz FKXFLWROYZDQQG-OPRDCNLKSA-N 1 0 181.283 0.828 10 30 ACEERO CC[C@@H]1CN([C@@H](C)C#N)CC[C@H]1[NH3+] 251635070 344862211 /nfs/dbraw/zinc/86/22/11/344862211.db2.gz FQPRRKXAFGXGRA-IVZWLZJFSA-N 1 0 181.283 0.958 10 30 ACEERO CC[C@@H]1CN([C@H](C)C#N)CC[C@H]1[NH3+] 251635073 344862366 /nfs/dbraw/zinc/86/23/66/344862366.db2.gz FQPRRKXAFGXGRA-OPRDCNLKSA-N 1 0 181.283 0.958 10 30 ACEERO C[C@@H]1CN([C@H](C)C#N)C[C@@H](C)[NH2+]1 251642948 344862446 /nfs/dbraw/zinc/86/24/46/344862446.db2.gz JHJCDUDUIFOMLE-IWSPIJDZSA-N 1 0 167.256 0.581 10 30 ACEERO C=C[C@H](C)N1CCN(C)C[C@H]1C[NH3+] 251637918 344862562 /nfs/dbraw/zinc/86/25/62/344862562.db2.gz RTNZCPROACEZNT-VHSXEESVSA-N 1 0 183.299 0.136 10 30 ACEERO C=C[C@@H](C)N1CCN(C)C[C@H]1C[NH3+] 251637916 344862798 /nfs/dbraw/zinc/86/27/98/344862798.db2.gz RTNZCPROACEZNT-NXEZZACHSA-N 1 0 183.299 0.136 10 30 ACEERO C[C@H](CC#N)N(C)[C@H]1CC[NH2+]C1 251661752 344864166 /nfs/dbraw/zinc/86/41/66/344864166.db2.gz UGOODQMGCWFVNE-BDAKNGLRSA-N 1 0 167.256 0.582 10 30 ACEERO C[C@H]1C[N@H+](C[C@H]2CO2)CC(C)(C)O1 251667260 344864331 /nfs/dbraw/zinc/86/43/31/344864331.db2.gz LHHSUGRCDGBRMU-IUCAKERBSA-N 1 0 185.267 0.885 10 30 ACEERO C[C@@H](CC#N)N(C)[C@H]1CC[NH2+]C1 251661754 344864340 /nfs/dbraw/zinc/86/43/40/344864340.db2.gz UGOODQMGCWFVNE-IUCAKERBSA-N 1 0 167.256 0.582 10 30 ACEERO CNC(=O)[C@@H]1CCCN1[C@H](C)CC#N 251664149 344864592 /nfs/dbraw/zinc/86/45/92/344864592.db2.gz ULULLALYJQIGCU-BDAKNGLRSA-N 1 0 195.266 0.499 10 30 ACEERO C[C@@H]1C[N@H+](C[C@H]2CO2)CC(C)(C)O1 251667255 344864597 /nfs/dbraw/zinc/86/45/97/344864597.db2.gz LHHSUGRCDGBRMU-BDAKNGLRSA-N 1 0 185.267 0.885 10 30 ACEERO C[C@@H]1CN(CC#N)CC[C@H]1[NH3+] 251684797 344865639 /nfs/dbraw/zinc/86/56/39/344865639.db2.gz HZTSSDJPKFTYGC-HTQZYQBOSA-N 1 0 153.229 0.179 10 30 ACEERO C[C@H]1CN(CC#N)CC[C@H]1[NH3+] 251684801 344865772 /nfs/dbraw/zinc/86/57/72/344865772.db2.gz HZTSSDJPKFTYGC-JGVFFNPUSA-N 1 0 153.229 0.179 10 30 ACEERO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1CCC=O 251693902 344866687 /nfs/dbraw/zinc/86/66/87/344866687.db2.gz ILEMOGZADQRJQP-MNOVXSKESA-N 1 0 196.294 0.744 10 30 ACEERO C[C@H]1C[N@@H+]2CCC[C@H]2CN1CCC=O 251693903 344866791 /nfs/dbraw/zinc/86/67/91/344866791.db2.gz ILEMOGZADQRJQP-QWRGUYRKSA-N 1 0 196.294 0.744 10 30 ACEERO CC[C@@H]1[C@@H]2C[NH2+]C[C@H]2CN1CCC#N 251699908 344867012 /nfs/dbraw/zinc/86/70/12/344867012.db2.gz QLJAZNCKAXORTI-HBNTYKKESA-N 1 0 193.294 0.830 10 30 ACEERO CC[C@@H]1[C@H]2C[NH2+]C[C@H]2CN1CCC#N 251699905 344867096 /nfs/dbraw/zinc/86/70/96/344867096.db2.gz QLJAZNCKAXORTI-GARJFASQSA-N 1 0 193.294 0.830 10 30 ACEERO C[C@H](C#N)N[C@@H]1CC[N@H+](C)[C@H](C)C1 251700430 344867393 /nfs/dbraw/zinc/86/73/93/344867393.db2.gz BFDVQLTUNZXIKT-OPRDCNLKSA-N 1 0 181.283 0.971 10 30 ACEERO C[C@H](C#N)N[C@H]1CC[N@H+](C)[C@H](C)C1 251700427 344867438 /nfs/dbraw/zinc/86/74/38/344867438.db2.gz BFDVQLTUNZXIKT-BBBLOLIVSA-N 1 0 181.283 0.971 10 30 ACEERO C[C@H](C#N)CN1C[C@@H](C)[NH2+][C@H](C)C1 251707501 344867702 /nfs/dbraw/zinc/86/77/02/344867702.db2.gz OPENYAICFCECRU-OPRDCNLKSA-N 1 0 181.283 0.828 10 30 ACEERO C[C@H](C#N)N1C[C@H](C[NH3+])C[C@H]1C 251735887 344869224 /nfs/dbraw/zinc/86/92/24/344869224.db2.gz CPAJLXJPGKEVEB-HLTSFMKQSA-N 1 0 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C[C@H](CC#N)N1CC2=C(C[NH2+]C2)C1 306378729 345244861 /nfs/dbraw/zinc/24/48/61/345244861.db2.gz NIEWRTIQJUYSJU-MRVPVSSYSA-N 1 0 177.251 0.504 10 30 ACEERO CC#CC(=O)N1CC[NH2+][C@@H](C)[C@@H]1C 306378523 345244864 /nfs/dbraw/zinc/24/48/64/345244864.db2.gz HDIIMTZQVRHMKY-IUCAKERBSA-N 1 0 180.251 0.219 10 30 ACEERO CC#C[C@@](O)(C[NH3+])C1CC1 306378484 345244966 /nfs/dbraw/zinc/24/49/66/345244966.db2.gz NXDAPUHFVGMZCV-MRVPVSSYSA-N 1 0 139.198 0.110 10 30 ACEERO CC[C@H]([NH3+])C(=O)C1=COCC1 306378905 345244997 /nfs/dbraw/zinc/24/49/97/345244997.db2.gz ZGTKQTLRTGXTKS-ZETCQYMHSA-N 1 0 155.197 0.597 10 30 ACEERO CC#C[C@](O)(C[NH3+])C1CC1 306378486 345245029 /nfs/dbraw/zinc/24/50/29/345245029.db2.gz NXDAPUHFVGMZCV-QMMMGPOBSA-N 1 0 139.198 0.110 10 30 ACEERO CC#CC(=O)N1CC[NH2+][C@H](C)[C@H]1C 306378525 345245037 /nfs/dbraw/zinc/24/50/37/345245037.db2.gz HDIIMTZQVRHMKY-RKDXNWHRSA-N 1 0 180.251 0.219 10 30 ACEERO CC#CC(=O)N1CC[NH2+][C@H](C)[C@@H]1C 306378519 345245049 /nfs/dbraw/zinc/24/50/49/345245049.db2.gz HDIIMTZQVRHMKY-BDAKNGLRSA-N 1 0 180.251 0.219 10 30 ACEERO CC[C@@H]([NH3+])C(=O)C1=COCC1 306378903 345245107 /nfs/dbraw/zinc/24/51/07/345245107.db2.gz ZGTKQTLRTGXTKS-SSDOTTSWSA-N 1 0 155.197 0.597 10 30 ACEERO C[C@@H](CC#N)N1CC2=C(C[NH2+]C2)C1 306378730 345245111 /nfs/dbraw/zinc/24/51/11/345245111.db2.gz NIEWRTIQJUYSJU-QMMMGPOBSA-N 1 0 177.251 0.504 10 30 ACEERO CC[NH+]=C(NC(C)C)N(C)C 306378758 345245121 /nfs/dbraw/zinc/24/51/21/345245121.db2.gz NMRWSUREUDQKRD-UHFFFAOYSA-N 1 0 157.261 0.922 10 30 ACEERO C=C(C)CNC(NCC)=[NH+]C 306380164 345246000 /nfs/dbraw/zinc/24/60/00/345246000.db2.gz SGMXNWORBFRCQO-UHFFFAOYSA-N 1 0 155.245 0.747 10 30 ACEERO C=C[C@H]([NH2+]C)c1cn[nH]c1 306380615 345246595 /nfs/dbraw/zinc/24/65/95/345246595.db2.gz RCHSVXYGLFFRPH-ZETCQYMHSA-N 1 0 137.186 0.856 10 30 ACEERO CC[C@@H]1CC[C@H](C)N(C(N)=[NH+]N)C1 306380617 345246707 /nfs/dbraw/zinc/24/67/07/345246707.db2.gz RCMAIIHNIMKMFT-JGVFFNPUSA-N 1 0 184.287 0.685 10 30 ACEERO CC[C@@H]1CC[C@@H](C)N(C(N)=[NH+]N)C1 306380616 345246756 /nfs/dbraw/zinc/24/67/56/345246756.db2.gz RCMAIIHNIMKMFT-HTQZYQBOSA-N 1 0 184.287 0.685 10 30 ACEERO CC[C@H]1CC[C@@H](C)N(C(N)=[NH+]N)C1 306380619 345246898 /nfs/dbraw/zinc/24/68/98/345246898.db2.gz RCMAIIHNIMKMFT-SFYZADRCSA-N 1 0 184.287 0.685 10 30 ACEERO C=C[C@@H]([NH2+]C)c1cn[nH]c1 306380614 345246965 /nfs/dbraw/zinc/24/69/65/345246965.db2.gz RCHSVXYGLFFRPH-SSDOTTSWSA-N 1 0 137.186 0.856 10 30 ACEERO O=C1SCC[C@@H]1NC1=[NH+]CCC1 306381348 345247238 /nfs/dbraw/zinc/24/72/38/345247238.db2.gz OTHUBACCSAXAKW-LURJTMIESA-N 1 0 184.264 0.800 10 30 ACEERO O=C1SCC[C@H]1NC1=[NH+]CCC1 306381349 345247344 /nfs/dbraw/zinc/24/73/44/345247344.db2.gz OTHUBACCSAXAKW-ZCFIWIBFSA-N 1 0 184.264 0.800 10 30 ACEERO CCO[C@@H]1C[C@H]1NC(C)=[NH2+] 306383371 345248962 /nfs/dbraw/zinc/24/89/62/345248962.db2.gz CDXQCQJZQUBEBZ-RNFRBKRXSA-N 1 0 142.202 0.541 10 30 ACEERO CCO[C@H]1C[C@@H]1NC(C)=[NH2+] 306383369 345249022 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/nfs/dbraw/zinc/49/16/36/345491636.db2.gz SHBLXHCUUIBSKS-OWOJBTEDSA-N 1 0 189.222 0.275 10 30 ACEERO C#CC[C@@H]([NH3+])c1cncnc1C 306618813 345491672 /nfs/dbraw/zinc/49/16/72/345491672.db2.gz SOUPHFSSORLRLL-SECBINFHSA-N 1 0 161.208 0.808 10 30 ACEERO CC#C[C@@](C)(O)C[NH2+]C1CC1 306618507 345491720 /nfs/dbraw/zinc/49/17/20/345491720.db2.gz SSTJBZHRJQNEGU-SECBINFHSA-N 1 0 153.225 0.513 10 30 ACEERO CC#C[C@](C)(O)C[NH2+]C1CC1 306618508 345491741 /nfs/dbraw/zinc/49/17/41/345491741.db2.gz SSTJBZHRJQNEGU-VIFPVBQESA-N 1 0 153.225 0.513 10 30 ACEERO C#C[C@H](C)[N@H+](C)CC(C)(C)O 306618963 345491877 /nfs/dbraw/zinc/49/18/77/345491877.db2.gz UAYFBEKKLAJOSF-QMMMGPOBSA-N 1 0 155.241 0.711 10 30 ACEERO C#CC[C@H]([NH3+])c1cncnc1C 306618814 345491911 /nfs/dbraw/zinc/49/19/11/345491911.db2.gz SOUPHFSSORLRLL-VIFPVBQESA-N 1 0 161.208 0.808 10 30 ACEERO C#C[C@@](C)(CC)NC(=O)C(C)(C)[NH3+] 306621921 345494437 /nfs/dbraw/zinc/49/44/37/345494437.db2.gz ACZJOINKFBVYAL-JTQLQIEISA-N 1 0 182.267 0.642 10 30 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/nfs/dbraw/zinc/49/97/62/345499762.db2.gz KWVUCIKXMQSNLJ-BYPYZUCNSA-N 1 0 170.134 0.287 10 30 ACEERO N#CC1([C@]2(O)CCC[NH2+]C2)CC1 306632347 345502194 /nfs/dbraw/zinc/50/21/94/345502194.db2.gz OZQPZOMHIRMQID-VIFPVBQESA-N 1 0 166.224 0.405 10 30 ACEERO N#CC1([C@@]2(O)CCC[NH2+]C2)CC1 306632346 345502235 /nfs/dbraw/zinc/50/22/35/345502235.db2.gz OZQPZOMHIRMQID-SECBINFHSA-N 1 0 166.224 0.405 10 30 ACEERO C#CCNC(NCCC)=[NH+]C 306634458 345503324 /nfs/dbraw/zinc/50/33/24/345503324.db2.gz VWVULMTWGCHORS-UHFFFAOYSA-N 1 0 153.229 0.195 10 30 ACEERO C=CCNC(N[C@@H]1C[C@@H]1C)=[NH+]C 306635522 345503791 /nfs/dbraw/zinc/50/37/91/345503791.db2.gz AIFGXDNGBIFMET-JGVFFNPUSA-N 1 0 167.256 0.746 10 30 ACEERO CC#C[C@@](C)(O)C[C@@H]1COCC[NH2+]1 306636083 345504229 /nfs/dbraw/zinc/50/42/29/345504229.db2.gz ARFWEHWFCWNMDC-NXEZZACHSA-N 1 0 183.251 0.139 10 30 ACEERO CC#C[C@](C)(O)C[C@@H]1COCC[NH2+]1 306636086 345504252 /nfs/dbraw/zinc/50/42/52/345504252.db2.gz ARFWEHWFCWNMDC-ZJUUUORDSA-N 1 0 183.251 0.139 10 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/nfs/dbraw/zinc/50/55/22/345505522.db2.gz BPSFAUYOOWUAER-GHMZBOCLSA-N 1 0 178.279 0.836 10 30 ACEERO CNC(Nc1cn(C)nc1C)=[NH+]C 306638120 345505878 /nfs/dbraw/zinc/50/58/78/345505878.db2.gz CCEQCPXDKWPWSY-UHFFFAOYSA-N 1 0 181.243 0.346 10 30 ACEERO C[C@@H]([NH3+])CCNc1ccnc(C#N)n1 306638410 345506435 /nfs/dbraw/zinc/50/64/35/345506435.db2.gz CFZXLJLSDXDBTN-SSDOTTSWSA-N 1 0 191.238 0.497 10 30 ACEERO C#CCN1CC[C@H]([NH3+])[C@H]1C 306639621 345507793 /nfs/dbraw/zinc/50/77/93/345507793.db2.gz OCXOQNICSPTJGJ-SFYZADRCSA-N 1 0 138.214 0.041 10 30 ACEERO CC#C[C@](O)(C[NH3+])c1ccccc1 306639210 345507295 /nfs/dbraw/zinc/50/72/95/345507295.db2.gz CJUJRDSUUMHDGD-NSHDSACASA-N 1 0 175.231 0.856 10 30 ACEERO CC#C[C@@](O)(C[NH3+])c1ccccc1 306639209 345507391 /nfs/dbraw/zinc/50/73/91/345507391.db2.gz CJUJRDSUUMHDGD-LLVKDONJSA-N 1 0 175.231 0.856 10 30 ACEERO C[C@@H]([NH3+])c1cnn(CC#N)c1 306639135 345507460 /nfs/dbraw/zinc/50/74/60/345507460.db2.gz HEABRKJXNGPNTN-ZCFIWIBFSA-N 1 0 150.185 0.426 10 30 ACEERO C#CCN1CC[C@H]([NH3+])[C@@H]1C 306639622 345507721 /nfs/dbraw/zinc/50/77/21/345507721.db2.gz OCXOQNICSPTJGJ-YUMQZZPRSA-N 1 0 138.214 0.041 10 30 ACEERO C#CCN1CC[C@@H]([NH3+])[C@@H]1C 306639620 345507833 /nfs/dbraw/zinc/50/78/33/345507833.db2.gz OCXOQNICSPTJGJ-JGVFFNPUSA-N 1 0 138.214 0.041 10 30 ACEERO CC(C)C[C@@H]1C[C@H]1C(N)=[NH+]N 306639892 345508092 /nfs/dbraw/zinc/50/80/92/345508092.db2.gz OKUUWHXRPDPULY-RNFRBKRXSA-N 1 0 155.245 0.900 10 30 ACEERO C[C@H]1C[C@H](O)C[N@@H+]1CCC=O 306639896 345508200 /nfs/dbraw/zinc/50/82/00/345508200.db2.gz OLBJPTNLCKMNIB-YUMQZZPRSA-N 1 0 157.213 0.031 10 30 ACEERO C[C@@H]1C[C@H](O)C[N@@H+]1CCC=O 306639895 345508233 /nfs/dbraw/zinc/50/82/33/345508233.db2.gz OLBJPTNLCKMNIB-SFYZADRCSA-N 1 0 157.213 0.031 10 30 ACEERO CC[C@@H]1C[C@H]1C(NC)=[NH+]N 306639944 345508271 /nfs/dbraw/zinc/50/82/71/345508271.db2.gz OQMCYNGRBNHZRR-PHDIDXHHSA-N 1 0 141.218 0.524 10 30 ACEERO C[C@@H]1C[C@@H](O)C[N@@H+]1CCC=O 306639893 345508274 /nfs/dbraw/zinc/50/82/74/345508274.db2.gz OLBJPTNLCKMNIB-HTQZYQBOSA-N 1 0 157.213 0.031 10 30 ACEERO C#CCN1CC[C@@H]([NH3+])[C@H]1C 306639619 345508281 /nfs/dbraw/zinc/50/82/81/345508281.db2.gz OCXOQNICSPTJGJ-HTQZYQBOSA-N 1 0 138.214 0.041 10 30 ACEERO C[C@H]1C[C@@H](O)C[N@@H+]1CCC=O 306639894 345508286 /nfs/dbraw/zinc/50/82/86/345508286.db2.gz OLBJPTNLCKMNIB-JGVFFNPUSA-N 1 0 157.213 0.031 10 30 ACEERO NC(=[NH2+])NN=Cc1ccc(F)nc1 306641144 345509249 /nfs/dbraw/zinc/50/92/49/345509249.db2.gz QEWLARNUGQDIBT-UUILKARUSA-N 1 0 181.174 0.038 10 30 ACEERO C#C[C@@H](C)NC(C)=[NH2+] 306640557 345509275 /nfs/dbraw/zinc/50/92/75/345509275.db2.gz KHTFWRBMYSFZKU-RXMQYKEDSA-N 1 0 110.160 0.385 10 30 ACEERO C#C[C@H](C)NC(C)=[NH2+] 306640558 345509279 /nfs/dbraw/zinc/50/92/79/345509279.db2.gz KHTFWRBMYSFZKU-YFKPBYRVSA-N 1 0 110.160 0.385 10 30 ACEERO CCNC(NCC)=[NH+]OC 306641510 345509579 /nfs/dbraw/zinc/50/95/79/345509579.db2.gz QSZRYDSESYACDV-UHFFFAOYSA-N 1 0 145.206 0.123 10 30 ACEERO C#CCNC(=[NH2+])NCC(=C)C 306641793 345509823 /nfs/dbraw/zinc/50/98/23/345509823.db2.gz NACNCRLBFMOFSC-UHFFFAOYSA-N 1 0 151.213 0.100 10 30 ACEERO CCNC(NC(C)C)=[NH+]CC 306642714 345511011 /nfs/dbraw/zinc/51/10/11/345511011.db2.gz UNPTXCGMAZRTGY-UHFFFAOYSA-N 1 0 157.261 0.970 10 30 ACEERO N/C(C[NH2+][C@H]1CC12CCCC2)=N\O 306643765 345512159 /nfs/dbraw/zinc/51/21/59/345512159.db2.gz XRILWKCVCAHZCY-ZETCQYMHSA-N 1 0 183.255 0.655 10 30 ACEERO N/C(C[NH2+][C@@H]1CC12CCCC2)=N\O 306643764 345512198 /nfs/dbraw/zinc/51/21/98/345512198.db2.gz XRILWKCVCAHZCY-SSDOTTSWSA-N 1 0 183.255 0.655 10 30 ACEERO C[C@H]1[C@H](C)C[C@H]1N/C(N)=[NH+]/O 306645061 345514111 /nfs/dbraw/zinc/51/41/11/345514111.db2.gz CGGOJCIOVGBIQD-NGJCXOISSA-N 1 0 157.217 0.324 10 30 ACEERO C[C@@H]1[C@@H](N/C(N)=[NH+]/O)C[C@H]1C 306645070 345514168 /nfs/dbraw/zinc/51/41/68/345514168.db2.gz CGGOJCIOVGBIQD-SRQIZXRXSA-N 1 0 157.217 0.324 10 30 ACEERO C[C@@H]1C[C@@H](N/C(N)=[NH+]/O)[C@@H]1C 306645055 345514207 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ACEERO C=C(C)CON1CC[C@@H]([NH3+])C1 307011551 345751353 /nfs/dbraw/zinc/75/13/53/345751353.db2.gz KZXYPXHWFDLJAJ-MRVPVSSYSA-N 1 0 156.229 0.527 10 30 ACEERO C#CC(=O)[C@@H](C(C)C)[C@@H](C)[NH3+] 307012359 345751645 /nfs/dbraw/zinc/75/16/45/345751645.db2.gz MEVZUVJGGNNUJM-APPZFPTMSA-N 1 0 153.225 0.808 10 30 ACEERO C=C(C(F)(F)F)C1(O)CC([NH3+])C1 307011970 345751701 /nfs/dbraw/zinc/75/17/01/345751701.db2.gz KLWOXRMCSNZFCR-UHFFFAOYSA-N 1 0 181.157 0.957 10 30 ACEERO CC(=[NH2+])NCc1ccn(C)c1 307011898 345751708 /nfs/dbraw/zinc/75/17/08/345751708.db2.gz KIETZTDETVPYSH-UHFFFAOYSA-N 1 0 151.213 0.902 10 30 ACEERO C#CC(=O)[C@@H](C(C)C)[C@H](C)[NH3+] 307012360 345751755 /nfs/dbraw/zinc/75/17/55/345751755.db2.gz MEVZUVJGGNNUJM-CBAPKCEASA-N 1 0 153.225 0.808 10 30 ACEERO CC(C)([NH3+])COc1ncncc1C#N 307012325 345751766 /nfs/dbraw/zinc/75/17/66/345751766.db2.gz MBLFPSXJNNIKRD-UHFFFAOYSA-N 1 0 192.222 0.464 10 30 ACEERO C#CC(=O)[C@H](C(C)C)[C@H](C)[NH3+] 307012361 345751789 /nfs/dbraw/zinc/75/17/89/345751789.db2.gz MEVZUVJGGNNUJM-IONNQARKSA-N 1 0 153.225 0.808 10 30 ACEERO C#CC(=O)[C@H](C(C)C)[C@@H](C)[NH3+] 307012362 345751842 /nfs/dbraw/zinc/75/18/42/345751842.db2.gz MEVZUVJGGNNUJM-VXNVDRBHSA-N 1 0 153.225 0.808 10 30 ACEERO CC[C@@H]1C[C@@H](C)CN1C(NC)=[NH+]N 307012589 345752247 /nfs/dbraw/zinc/75/22/47/345752247.db2.gz MOMLJKPOYPYMON-HTQZYQBOSA-N 1 0 184.287 0.556 10 30 ACEERO N#Cc1cnccc1NCCC[NH3+] 307013766 345752801 /nfs/dbraw/zinc/75/28/01/345752801.db2.gz OGANANXJNVUMIA-UHFFFAOYSA-N 1 0 176.223 0.714 10 30 ACEERO C=C[C@@H](N)C[NH+]1CCCCC1 307014792 345753690 /nfs/dbraw/zinc/75/36/90/345753690.db2.gz NBLHFQVIDJETLF-SECBINFHSA-N 1 0 154.257 0.986 10 30 ACEERO CC#CCN1CC[C@]2(CC[NH2+]C2)C1 307014783 345753778 /nfs/dbraw/zinc/75/37/78/345753778.db2.gz NAJUFZHVPFENPA-NSHDSACASA-N 1 0 178.279 0.695 10 30 ACEERO C=C[C@H](N)C[NH+]1CCCCC1 307014793 345753824 /nfs/dbraw/zinc/75/38/24/345753824.db2.gz NBLHFQVIDJETLF-VIFPVBQESA-N 1 0 154.257 0.986 10 30 ACEERO C=CC1CCN(C2C[NH2+]C2)CC1 307015601 345754156 /nfs/dbraw/zinc/75/41/56/345754156.db2.gz OAXVTCWWFTUSSI-UHFFFAOYSA-N 1 0 166.268 0.856 10 30 ACEERO C1O[C@@H]1C[N@@H+]1CCC2(CC2)C1 307016774 345754814 /nfs/dbraw/zinc/75/48/14/345754814.db2.gz RUUZDALTZYZFTE-MRVPVSSYSA-N 1 0 153.225 0.871 10 30 ACEERO CCNC(=[NH2+])Nc1cc(C)on1 307016651 345754881 /nfs/dbraw/zinc/75/48/81/345754881.db2.gz PDNIVZGHVBMKNK-UHFFFAOYSA-N 1 0 168.200 0.730 10 30 ACEERO Cn1cnc(C#CCC[NH3+])c1 307016622 345754925 /nfs/dbraw/zinc/75/49/25/345754925.db2.gz OYWURABVLVXJPS-UHFFFAOYSA-N 1 0 149.197 0.120 10 30 ACEERO C[NH+](C)C(C)(C)/C(N)=N/O 307016302 345755242 /nfs/dbraw/zinc/75/52/42/345755242.db2.gz UWZGHQXMOHUTHQ-UHFFFAOYSA-N 1 0 145.206 0.073 10 30 ACEERO C=C(C)[C@@H]([NH3+])CN1CCC1 307017662 345755608 /nfs/dbraw/zinc/75/56/08/345755608.db2.gz QBCZDRXZIQEMRE-QMMMGPOBSA-N 1 0 140.230 0.596 10 30 ACEERO C#C[C@H](C)N[C@H]1CCC[NH2+][C@@H]1C 307018090 345756308 /nfs/dbraw/zinc/75/63/08/345756308.db2.gz SXMXHQNLKRBHAQ-AEJSXWLSSA-N 1 0 166.268 0.738 10 30 ACEERO C#C[C@H](C)N[C@@H]1CCC[NH2+][C@H]1C 307018104 345756343 /nfs/dbraw/zinc/75/63/43/345756343.db2.gz SXMXHQNLKRBHAQ-LPEHRKFASA-N 1 0 166.268 0.738 10 30 ACEERO N#Cc1ccccc1[C@H](N)CC[NH3+] 307018467 345756370 /nfs/dbraw/zinc/75/63/70/345756370.db2.gz TZFVUUUDYVPBRA-SNVBAGLBSA-N 1 0 175.235 0.907 10 30 ACEERO C#C[C@H](C)N[C@@H]1CCC[NH2+][C@@H]1C 307018099 345756385 /nfs/dbraw/zinc/75/63/85/345756385.db2.gz SXMXHQNLKRBHAQ-IVZWLZJFSA-N 1 0 166.268 0.738 10 30 ACEERO C[C@@H](C#N)N1CC[C@@H]2C[NH2+]C[C@@H]21 307018892 345756967 /nfs/dbraw/zinc/75/69/67/345756967.db2.gz XRRGJZCIYWKONM-YIZRAAEISA-N 1 0 165.240 0.192 10 30 ACEERO C[C@H](C#N)N1CC[C@@H]2C[NH2+]C[C@@H]21 307018889 345757058 /nfs/dbraw/zinc/75/70/58/345757058.db2.gz XRRGJZCIYWKONM-HLTSFMKQSA-N 1 0 165.240 0.192 10 30 ACEERO N#CCCN1C[C@@H]2C[C@H](C1)C2[NH3+] 307020413 345758003 /nfs/dbraw/zinc/75/80/03/345758003.db2.gz WQIFAPWVUHRVAW-JVHMLUBASA-N 1 0 165.240 0.179 10 30 ACEERO C=CCO[NH+]=C1NC[C@H](C)N1 307021717 345758615 /nfs/dbraw/zinc/75/86/15/345758615.db2.gz UJHJXRBIPAJURX-LURJTMIESA-N 1 0 155.201 0.041 10 30 ACEERO C=CCO[NH+]=C1NC[C@@H](C)N1 307021720 345758746 /nfs/dbraw/zinc/75/87/46/345758746.db2.gz UJHJXRBIPAJURX-ZCFIWIBFSA-N 1 0 155.201 0.041 10 30 ACEERO C=C[C@H](C)NC1=[NH+]CCCN1C 307022565 345759145 /nfs/dbraw/zinc/75/91/45/345759145.db2.gz DWYFDBKQBMEDDI-QMMMGPOBSA-N 1 0 167.256 0.842 10 30 ACEERO C=C[C@@H](C)NC1=[NH+]CCCN1C 307022564 345759367 /nfs/dbraw/zinc/75/93/67/345759367.db2.gz DWYFDBKQBMEDDI-MRVPVSSYSA-N 1 0 167.256 0.842 10 30 ACEERO C#CCC(=O)N1CC[NH2+][C@@H](C)[C@@H]1C 307025076 345761667 /nfs/dbraw/zinc/76/16/67/345761667.db2.gz IVDGTTFEHFALKB-IUCAKERBSA-N 1 0 180.251 0.219 10 30 ACEERO CC(C)C1(N/C(N)=[NH+]\O)CC1 307025322 345761762 /nfs/dbraw/zinc/76/17/62/345761762.db2.gz GXYPRQWCERBKAP-UHFFFAOYSA-N 1 0 157.217 0.469 10 30 ACEERO C#CCC(=O)N1CC[NH2+][C@@H](C)[C@H]1C 307025073 345761768 /nfs/dbraw/zinc/76/17/68/345761768.db2.gz IVDGTTFEHFALKB-DTWKUNHWSA-N 1 0 180.251 0.219 10 30 ACEERO C#CCN1CC[C@H]2CC[N@@H+](C)C[C@H]21 307026118 345762167 /nfs/dbraw/zinc/76/21/67/345762167.db2.gz XYICANQLKOLLBE-GHMZBOCLSA-N 1 0 178.279 0.646 10 30 ACEERO C#C[C@H](CC)N1CC[C@H]([NH3+])[C@@H]1C 307025855 345762209 /nfs/dbraw/zinc/76/22/09/345762209.db2.gz HYWUIQZVZNPKCN-AEJSXWLSSA-N 1 0 166.268 0.820 10 30 ACEERO C#CCN1CC[C@@H]2CC[N@@H+](C)C[C@@H]21 307026120 345762314 /nfs/dbraw/zinc/76/23/14/345762314.db2.gz XYICANQLKOLLBE-QWRGUYRKSA-N 1 0 178.279 0.646 10 30 ACEERO C#C[C@H](CC)N1CC[C@H]([NH3+])[C@H]1C 307025856 345762420 /nfs/dbraw/zinc/76/24/20/345762420.db2.gz HYWUIQZVZNPKCN-BBBLOLIVSA-N 1 0 166.268 0.820 10 30 ACEERO C#C[C@H](CC)N1CC[C@@H]([NH3+])[C@H]1C 307025858 345762483 /nfs/dbraw/zinc/76/24/83/345762483.db2.gz HYWUIQZVZNPKCN-OPRDCNLKSA-N 1 0 166.268 0.820 10 30 ACEERO C#C[C@H](CC)N1CC[C@@H]([NH3+])[C@@H]1C 307025857 345762533 /nfs/dbraw/zinc/76/25/33/345762533.db2.gz HYWUIQZVZNPKCN-IVZWLZJFSA-N 1 0 166.268 0.820 10 30 ACEERO C=C(C)CNC1=[NH+]CCCN1C 307025997 345762581 /nfs/dbraw/zinc/76/25/81/345762581.db2.gz IODMJBJOYLHXLH-UHFFFAOYSA-N 1 0 167.256 0.844 10 30 ACEERO C#CCN1CC[C@H]2CC[N@@H+](C)C[C@@H]21 307026119 345762628 /nfs/dbraw/zinc/76/26/28/345762628.db2.gz XYICANQLKOLLBE-MNOVXSKESA-N 1 0 178.279 0.646 10 30 ACEERO CNC(Nc1cc[nH]n1)=[NH+]C 307026701 345762934 /nfs/dbraw/zinc/76/29/34/345762934.db2.gz YVFOZHSRJANKPL-UHFFFAOYSA-N 1 0 153.189 0.027 10 30 ACEERO C#CCN1CC[C@@H]2CC[N@@H+](C)C[C@H]21 307026121 345763316 /nfs/dbraw/zinc/76/33/16/345763316.db2.gz XYICANQLKOLLBE-WDEREUQCSA-N 1 0 178.279 0.646 10 30 ACEERO CC[C@@H]1COCCN1/C(NC)=[NH+]/C 307027071 345763546 /nfs/dbraw/zinc/76/35/46/345763546.db2.gz LDKKVEATGYXFGB-MRVPVSSYSA-N 1 0 185.271 0.302 10 30 ACEERO CN/C(=[NH+]/C)N1CC[C@@](C)(OC)C1 307027144 345763586 /nfs/dbraw/zinc/76/35/86/345763586.db2.gz LKAKERYBXPUUEZ-SECBINFHSA-N 1 0 185.271 0.302 10 30 ACEERO CN/C(=[NH+]/C)N1CC[C@](C)(OC)C1 307027145 345763727 /nfs/dbraw/zinc/76/37/27/345763727.db2.gz LKAKERYBXPUUEZ-VIFPVBQESA-N 1 0 185.271 0.302 10 30 ACEERO CC[C@H]1COCCN1/C(NC)=[NH+]/C 307027072 345763782 /nfs/dbraw/zinc/76/37/82/345763782.db2.gz LDKKVEATGYXFGB-QMMMGPOBSA-N 1 0 185.271 0.302 10 30 ACEERO C=C(C)[C@@H]([NH3+])Cn1ccnc1 307028440 345764333 /nfs/dbraw/zinc/76/43/33/345764333.db2.gz KTUIQRCHYIRCOL-QMMMGPOBSA-N 1 0 151.213 0.787 10 30 ACEERO C[C@@H]1[NH2+]CCN([C@H](C)CC#N)[C@@H]1C 307027417 345764409 /nfs/dbraw/zinc/76/44/09/345764409.db2.gz COEJGUQHFKKJBE-KXUCPTDWSA-N 1 0 181.283 0.971 10 30 ACEERO C[C@@H]1[NH2+]CCN([C@@H](C)CC#N)[C@@H]1C 307027420 345764436 /nfs/dbraw/zinc/76/44/36/345764436.db2.gz COEJGUQHFKKJBE-LPEHRKFASA-N 1 0 181.283 0.971 10 30 ACEERO C[C@@H]1[NH2+]CCN([C@H](C)CC#N)[C@H]1C 307027423 345764490 /nfs/dbraw/zinc/76/44/90/345764490.db2.gz COEJGUQHFKKJBE-UTLUCORTSA-N 1 0 181.283 0.971 10 30 ACEERO C=C(C)[C@H]([NH3+])Cn1ccnc1 307028439 345764494 /nfs/dbraw/zinc/76/44/94/345764494.db2.gz KTUIQRCHYIRCOL-MRVPVSSYSA-N 1 0 151.213 0.787 10 30 ACEERO C[C@@H]1[NH2+]CCN([C@@H](C)CC#N)[C@H]1C 307027413 345764572 /nfs/dbraw/zinc/76/45/72/345764572.db2.gz COEJGUQHFKKJBE-GUBZILKMSA-N 1 0 181.283 0.971 10 30 ACEERO CC#C[C@@](O)(CC)C[NH3+] 307029211 345765063 /nfs/dbraw/zinc/76/50/63/345765063.db2.gz MBGASBIALQGBJT-ZETCQYMHSA-N 1 0 127.187 0.110 10 30 ACEERO CC#C[C@](O)(CC)C[NH3+] 307029210 345765176 /nfs/dbraw/zinc/76/51/76/345765176.db2.gz MBGASBIALQGBJT-SSDOTTSWSA-N 1 0 127.187 0.110 10 30 ACEERO CCC1(C)CN(C(NC)=[NH+]N)C1 307030433 345766331 /nfs/dbraw/zinc/76/63/31/345766331.db2.gz JUQCSNRDNKJGDY-UHFFFAOYSA-N 1 0 170.260 0.167 10 30 ACEERO C[C@@H]1CCN(/C(N)=[NH+]/O)CCS1 307031017 345766626 /nfs/dbraw/zinc/76/66/26/345766626.db2.gz JZYKBKCUCBUBCQ-ZCFIWIBFSA-N 1 0 189.284 0.518 10 30 ACEERO C=C(Cl)CNC(=O)[C@H]1CC[NH2+]1 307031141 345766637 /nfs/dbraw/zinc/76/66/37/345766637.db2.gz FBQAALMVUFGBLO-ZCFIWIBFSA-N 1 0 174.631 0.217 10 30 ACEERO C[C@H]1CCN(/C(N)=[NH+]/O)CCS1 307031011 345766672 /nfs/dbraw/zinc/76/66/72/345766672.db2.gz JZYKBKCUCBUBCQ-LURJTMIESA-N 1 0 189.284 0.518 10 30 ACEERO C=C(Cl)CNC(=O)[C@@H]1CC[NH2+]1 307031140 345766804 /nfs/dbraw/zinc/76/68/04/345766804.db2.gz FBQAALMVUFGBLO-LURJTMIESA-N 1 0 174.631 0.217 10 30 ACEERO C#C[C@H](Cn1cccn1)[NH2+]C 307031213 345766822 /nfs/dbraw/zinc/76/68/22/345766822.db2.gz OSOLMICDRABHKD-MRVPVSSYSA-N 1 0 149.197 0.104 10 30 ACEERO C#C[C@@H](Cn1cccn1)[NH2+]C 307031214 345766842 /nfs/dbraw/zinc/76/68/42/345766842.db2.gz OSOLMICDRABHKD-QMMMGPOBSA-N 1 0 149.197 0.104 10 30 ACEERO C[C@H]1CCC[C@@]1(C#N)C1(O)C[NH2+]C1 307032449 345767214 /nfs/dbraw/zinc/76/72/14/345767214.db2.gz LAVQKYTUXULJEH-IUCAKERBSA-N 1 0 180.251 0.651 10 30 ACEERO C#C[C@H](N)C[NH+]1CCCCCC1 307032334 345767239 /nfs/dbraw/zinc/76/72/39/345767239.db2.gz RIXKFFSSXKEJBG-JTQLQIEISA-N 1 0 166.268 0.823 10 30 ACEERO C[C@H]1CCC[C@]1(C#N)C1(O)C[NH2+]C1 307032448 345767346 /nfs/dbraw/zinc/76/73/46/345767346.db2.gz LAVQKYTUXULJEH-DTWKUNHWSA-N 1 0 180.251 0.651 10 30 ACEERO C[C@@H]1CCC[C@]1(C#N)C1(O)C[NH2+]C1 307032450 345767372 /nfs/dbraw/zinc/76/73/72/345767372.db2.gz LAVQKYTUXULJEH-RKDXNWHRSA-N 1 0 180.251 0.651 10 30 ACEERO C#C[C@@H](N)C[NH+]1CCCCCC1 307032335 345767449 /nfs/dbraw/zinc/76/74/49/345767449.db2.gz RIXKFFSSXKEJBG-SNVBAGLBSA-N 1 0 166.268 0.823 10 30 ACEERO C[C@H]1C[NH2+]CCN([C@H](C)CC#N)C1 307033246 345767767 /nfs/dbraw/zinc/76/77/67/345767767.db2.gz RKZKTRLRCYLSMV-VHSXEESVSA-N 1 0 181.283 0.830 10 30 ACEERO C[C@@H](CC#N)N1CC[NH2+]C[C@@H](C)C1 307033247 345767941 /nfs/dbraw/zinc/76/79/41/345767941.db2.gz RKZKTRLRCYLSMV-ZJUUUORDSA-N 1 0 181.283 0.830 10 30 ACEERO CC[N@H+](C)C[C@@H](O)CC#N 307033470 345767954 /nfs/dbraw/zinc/76/79/54/345767954.db2.gz RMRWFTPDAIAYRI-ZETCQYMHSA-N 1 0 142.202 0.213 10 30 ACEERO C[C@H](CC#N)N1CC[C@](C)(C[NH3+])C1 307034400 345768398 /nfs/dbraw/zinc/76/83/98/345768398.db2.gz MPEUCHPKFJRZBE-NXEZZACHSA-N 1 0 181.283 0.959 10 30 ACEERO C[C@H](CC#N)N1CC[C@@](C)(C[NH3+])C1 307034403 345768417 /nfs/dbraw/zinc/76/84/17/345768417.db2.gz MPEUCHPKFJRZBE-ZJUUUORDSA-N 1 0 181.283 0.959 10 30 ACEERO CN/C(=[NH+]/C)N1C[C@H](C)OC[C@@H]1C 307035791 345769102 /nfs/dbraw/zinc/76/91/02/345769102.db2.gz XKEJOQNGUPYUKK-YUMQZZPRSA-N 1 0 185.271 0.301 10 30 ACEERO CN/C(=[NH+]/C)N1C[C@H](C)OC[C@H]1C 307035788 345769103 /nfs/dbraw/zinc/76/91/03/345769103.db2.gz XKEJOQNGUPYUKK-SFYZADRCSA-N 1 0 185.271 0.301 10 30 ACEERO CN/C(=[NH+]/C)N1CCC(F)(F)C1 307035801 345769116 /nfs/dbraw/zinc/76/91/16/345769116.db2.gz VWZDOZSWOCPMNL-UHFFFAOYSA-N 1 0 177.198 0.533 10 30 ACEERO CNC(N[C@H]1CSC1(C)C)=[NH+]C 307037378 345769905 /nfs/dbraw/zinc/76/99/05/345769905.db2.gz DWOONAWVTRUYPB-LURJTMIESA-N 1 0 187.312 0.675 10 30 ACEERO C#CCC(=O)N[C@H]1CC[C@H]([NH3+])C1 307037323 345769911 /nfs/dbraw/zinc/76/99/11/345769911.db2.gz DSKKIAOLRBBQKK-YUMQZZPRSA-N 1 0 166.224 0.006 10 30 ACEERO C#CCC(=O)N[C@H]1CC[C@@H]([NH3+])C1 307037321 345769915 /nfs/dbraw/zinc/76/99/15/345769915.db2.gz DSKKIAOLRBBQKK-SFYZADRCSA-N 1 0 166.224 0.006 10 30 ACEERO C#CCC(=O)N[C@@H]1CC[C@@H]([NH3+])C1 307037319 345770013 /nfs/dbraw/zinc/77/00/13/345770013.db2.gz DSKKIAOLRBBQKK-HTQZYQBOSA-N 1 0 166.224 0.006 10 30 ACEERO C#CCC(=O)N[C@@H]1CC[C@H]([NH3+])C1 307037320 345770091 /nfs/dbraw/zinc/77/00/91/345770091.db2.gz DSKKIAOLRBBQKK-JGVFFNPUSA-N 1 0 166.224 0.006 10 30 ACEERO CNC(N[C@@H]1CSC1(C)C)=[NH+]C 307037384 345770146 /nfs/dbraw/zinc/77/01/46/345770146.db2.gz DWOONAWVTRUYPB-ZCFIWIBFSA-N 1 0 187.312 0.675 10 30 ACEERO CC(=[NH2+])NCC1=COCCO1 307038994 345770979 /nfs/dbraw/zinc/77/09/79/345770979.db2.gz GQQORIMIRDSGGI-UHFFFAOYSA-N 1 0 156.185 0.252 10 30 ACEERO C[NH2+]CC#Cc1cc(OC)ncc1F 307039193 345771079 /nfs/dbraw/zinc/77/10/79/345771079.db2.gz IYNDMRREKFJFNX-UHFFFAOYSA-N 1 0 194.209 0.800 10 30 ACEERO CC1(C)C[NH+](CC/C(N)=N/O)C1 307038829 345771256 /nfs/dbraw/zinc/77/12/56/345771256.db2.gz IKQZEBQMCCUNLW-UHFFFAOYSA-N 1 0 171.244 0.465 10 30 ACEERO C#CCN1CC[NH2+]C[C@H](C)C1 307041114 345772229 /nfs/dbraw/zinc/77/22/29/345772229.db2.gz REHXIMVDKKNNRG-VIFPVBQESA-N 1 0 152.241 0.161 10 30 ACEERO C#CCN1CC[NH2+]C[C@@H](C)C1 307041113 345772643 /nfs/dbraw/zinc/77/26/43/345772643.db2.gz REHXIMVDKKNNRG-SECBINFHSA-N 1 0 152.241 0.161 10 30 ACEERO C=CCCNC(NC)=[NH+]C 307042700 345774085 /nfs/dbraw/zinc/77/40/85/345774085.db2.gz BUAKYDKRRLQFBO-UHFFFAOYSA-N 1 0 141.218 0.357 10 30 ACEERO COC1C[NH+](CCCS)C1 307042957 345774215 /nfs/dbraw/zinc/77/42/15/345774215.db2.gz SPNJUSNJVJZXNN-UHFFFAOYSA-N 1 0 161.270 0.637 10 30 ACEERO C[C@H]1[C@H]([NH3+])CCCN1CC#N 307044593 345774711 /nfs/dbraw/zinc/77/47/11/345774711.db2.gz UEMPJRNOCIMPJL-JGVFFNPUSA-N 1 0 153.229 0.322 10 30 ACEERO C[C@@H]1[C@@H]([NH3+])CCCN1CC#N 307044594 345774811 /nfs/dbraw/zinc/77/48/11/345774811.db2.gz UEMPJRNOCIMPJL-SFYZADRCSA-N 1 0 153.229 0.322 10 30 ACEERO C[C@H]1[C@@H]([NH3+])CCCN1CC#N 307044595 345774820 /nfs/dbraw/zinc/77/48/20/345774820.db2.gz UEMPJRNOCIMPJL-YUMQZZPRSA-N 1 0 153.229 0.322 10 30 ACEERO 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ACEERO CC#C[C@H](O)[C@@H]1CCC[NH2+]1 307067890 345790636 /nfs/dbraw/zinc/79/06/36/345790636.db2.gz ZEUKIMBMSVWXKQ-YUMQZZPRSA-N 1 0 139.198 0.123 10 30 ACEERO CC#C[C@H](O)[C@H]1CCC[NH2+]1 307067889 345790663 /nfs/dbraw/zinc/79/06/63/345790663.db2.gz ZEUKIMBMSVWXKQ-SFYZADRCSA-N 1 0 139.198 0.123 10 30 ACEERO CC#C[C@@H](O)[C@@H]1CCC[NH2+]1 307067888 345790736 /nfs/dbraw/zinc/79/07/36/345790736.db2.gz ZEUKIMBMSVWXKQ-JGVFFNPUSA-N 1 0 139.198 0.123 10 30 ACEERO CC[C@@H](C#N)SC1=[NH+]CCN1 307067390 345790749 /nfs/dbraw/zinc/79/07/49/345790749.db2.gz XMGMEHPTKIAMQH-LURJTMIESA-N 1 0 169.253 0.981 10 30 ACEERO Cc1cnn(C)c1C#CCC[NH3+] 307068963 345790985 /nfs/dbraw/zinc/79/09/85/345790985.db2.gz YIRVVKAXTZEHGE-UHFFFAOYSA-N 1 0 163.224 0.429 10 30 ACEERO C[C@H]1[C@H](CO)CC[N@@H+]1CCS 307069809 345791654 /nfs/dbraw/zinc/79/16/54/345791654.db2.gz UONGFIUWPZMUHU-YUMQZZPRSA-N 1 0 175.297 0.619 10 30 ACEERO CC#CC(=O)N[C@H]1CCC[C@@H]([NH3+])C1 307069419 345791546 /nfs/dbraw/zinc/79/15/46/345791546.db2.gz 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/nfs/dbraw/zinc/79/52/56/345795256.db2.gz AZCTYHZRXRLHKR-MRVPVSSYSA-N 1 0 185.271 0.038 10 30 ACEERO O=CC[N@@H+]1CCC2(CC2)C1 307076428 345795737 /nfs/dbraw/zinc/79/57/37/345795737.db2.gz CTUWZCCJHAZGBW-UHFFFAOYSA-N 1 0 139.198 0.671 10 30 ACEERO CC[C@H](C#N)N1CC[C@H]([NH3+])[C@@H]1C 307077015 345796340 /nfs/dbraw/zinc/79/63/40/345796340.db2.gz PAOSHTGYPYQBEL-YIZRAAEISA-N 1 0 167.256 0.710 10 30 ACEERO CC[C@H](C#N)N1CC[C@@H]([NH3+])[C@@H]1C 307077011 345796364 /nfs/dbraw/zinc/79/63/64/345796364.db2.gz PAOSHTGYPYQBEL-DJLDLDEBSA-N 1 0 167.256 0.710 10 30 ACEERO CC[C@@](C)([NH3+])C#Cc1cn(C)cn1 307077023 345796404 /nfs/dbraw/zinc/79/64/04/345796404.db2.gz PAZCUPWNZXUZEW-SNVBAGLBSA-N 1 0 177.251 0.899 10 30 ACEERO N[NH+]=C(N)C1CC(F)(F)C1 307077006 345796608 /nfs/dbraw/zinc/79/66/08/345796608.db2.gz PAANEGPFFMOJCE-UHFFFAOYSA-N 1 0 149.144 0.263 10 30 ACEERO CC[C@](C)([NH3+])C#Cc1cn(C)cn1 307077022 345796622 /nfs/dbraw/zinc/79/66/22/345796622.db2.gz PAZCUPWNZXUZEW-JTQLQIEISA-N 1 0 177.251 0.899 10 30 ACEERO CC[C@H](C#N)N1CC[C@@H]([NH3+])[C@H]1C 307077013 345796631 /nfs/dbraw/zinc/79/66/31/345796631.db2.gz PAOSHTGYPYQBEL-IWSPIJDZSA-N 1 0 167.256 0.710 10 30 ACEERO CC[C@H](C#N)N1CC[C@H]([NH3+])[C@H]1C 307077012 345796748 /nfs/dbraw/zinc/79/67/48/345796748.db2.gz PAOSHTGYPYQBEL-HLTSFMKQSA-N 1 0 167.256 0.710 10 30 ACEERO CC#C[C@@]1(O)CC[C@@H](C)[NH2+]C1 307078340 345797006 /nfs/dbraw/zinc/79/70/06/345797006.db2.gz FBVJTJVFRNHHNH-RKDXNWHRSA-N 1 0 153.225 0.513 10 30 ACEERO CC#C[C@]1(O)CC[C@H](C)[NH2+]C1 307078338 345797034 /nfs/dbraw/zinc/79/70/34/345797034.db2.gz FBVJTJVFRNHHNH-IUCAKERBSA-N 1 0 153.225 0.513 10 30 ACEERO CN/C(=[NH+]/C)N1CC[C@H](C)[C@@H]1C 307077563 345797071 /nfs/dbraw/zinc/79/70/71/345797071.db2.gz POYRDUCNTUPGAI-YUMQZZPRSA-N 1 0 169.272 0.922 10 30 ACEERO CC#C[C@@]1(O)CC[C@H](C)[NH2+]C1 307078337 345797078 /nfs/dbraw/zinc/79/70/78/345797078.db2.gz FBVJTJVFRNHHNH-DTWKUNHWSA-N 1 0 153.225 0.513 10 30 ACEERO CN/C(=[NH+]/C)N1CC[C@H](C)[C@H]1C 307077561 345797158 /nfs/dbraw/zinc/79/71/58/345797158.db2.gz POYRDUCNTUPGAI-JGVFFNPUSA-N 1 0 169.272 0.922 10 30 ACEERO CC#C[C@]1(O)CC[C@@H](C)[NH2+]C1 307078335 345797183 /nfs/dbraw/zinc/79/71/83/345797183.db2.gz FBVJTJVFRNHHNH-BDAKNGLRSA-N 1 0 153.225 0.513 10 30 ACEERO CC[C@@H](C)CNC(NC)=[NH+]C 307080432 345798073 /nfs/dbraw/zinc/79/80/73/345798073.db2.gz GHWHWRGSXKDUCK-SSDOTTSWSA-N 1 0 157.261 0.827 10 30 ACEERO C[C@H]1C[NH+]=C(SCC#N)N1 307080517 345798112 /nfs/dbraw/zinc/79/81/12/345798112.db2.gz SEGVMSQTTWTGDR-YFKPBYRVSA-N 1 0 155.226 0.591 10 30 ACEERO CC[C@H](C)CNC(NC)=[NH+]C 307080434 345798127 /nfs/dbraw/zinc/79/81/27/345798127.db2.gz GHWHWRGSXKDUCK-ZETCQYMHSA-N 1 0 157.261 0.827 10 30 ACEERO C[C@@H]1C[NH+]=C(SCC#N)N1 307080514 345798289 /nfs/dbraw/zinc/79/82/89/345798289.db2.gz SEGVMSQTTWTGDR-RXMQYKEDSA-N 1 0 155.226 0.591 10 30 ACEERO C[NH2+]CCNc1cc(C)ncc1C#N 307081572 345799621 /nfs/dbraw/zinc/79/96/21/345799621.db2.gz HBLKZMSLXNFLBL-UHFFFAOYSA-N 1 0 190.250 0.893 10 30 ACEERO CC(C)(C)[C@H](C[NH3+])/C(N)=N/O 307083224 345800113 /nfs/dbraw/zinc/80/01/13/345800113.db2.gz HZKPIWSAJBEWHL-RXMQYKEDSA-N 1 0 159.233 0.354 10 30 ACEERO CC(C)(C)[C@@H](C[NH3+])/C(N)=N/O 307083231 345800124 /nfs/dbraw/zinc/80/01/24/345800124.db2.gz HZKPIWSAJBEWHL-YFKPBYRVSA-N 1 0 159.233 0.354 10 30 ACEERO C=C(C)[C@H](O)[C@H]1CSCC[N@H+]1C 307085520 345801200 /nfs/dbraw/zinc/80/12/00/345801200.db2.gz XRMXWMDCJOUBLB-BDAKNGLRSA-N 1 0 187.308 0.971 10 30 ACEERO C[C@H](Nc1cc(C#N)ncn1)[C@@H](C)[NH3+] 307085470 345801254 /nfs/dbraw/zinc/80/12/54/345801254.db2.gz XLHPVRAAHAIZET-RQJHMYQMSA-N 1 0 191.238 0.496 10 30 ACEERO C=C(C)[C@@H](O)[C@H]1CSCC[N@H+]1C 307085523 345801259 /nfs/dbraw/zinc/80/12/59/345801259.db2.gz XRMXWMDCJOUBLB-RKDXNWHRSA-N 1 0 187.308 0.971 10 30 ACEERO C=C(C)[C@H](O)[C@@H]1CSCC[N@H+]1C 307085522 345801270 /nfs/dbraw/zinc/80/12/70/345801270.db2.gz XRMXWMDCJOUBLB-IUCAKERBSA-N 1 0 187.308 0.971 10 30 ACEERO C[C@H]([NH3+])[C@@H](C)Nc1cc(C#N)ncn1 307085468 345801327 /nfs/dbraw/zinc/80/13/27/345801327.db2.gz XLHPVRAAHAIZET-NKWVEPMBSA-N 1 0 191.238 0.496 10 30 ACEERO C=C(C)[C@@H](O)[C@@H]1CSCC[N@H+]1C 307085521 345801331 /nfs/dbraw/zinc/80/13/31/345801331.db2.gz XRMXWMDCJOUBLB-DTWKUNHWSA-N 1 0 187.308 0.971 10 30 ACEERO C[C@H]([NH3+])[C@H](C)Nc1cc(C#N)ncn1 307085467 345801344 /nfs/dbraw/zinc/80/13/44/345801344.db2.gz XLHPVRAAHAIZET-BQBZGAKWSA-N 1 0 191.238 0.496 10 30 ACEERO C#CC[C@]1(O)CC[C@@H](C)[NH2+]C1 307086826 345802424 /nfs/dbraw/zinc/80/24/24/345802424.db2.gz KRWAHDLEDCCMJJ-BDAKNGLRSA-N 1 0 153.225 0.513 10 30 ACEERO CCC1(NC(N)=[NH+]N)CCCC1 307087135 345802105 /nfs/dbraw/zinc/80/21/05/345802105.db2.gz ZRHDKQUTGCRNQZ-UHFFFAOYSA-N 1 0 170.260 0.487 10 30 ACEERO C#CC[C@@]1(O)CC[C@@H](C)[NH2+]C1 307086829 345802108 /nfs/dbraw/zinc/80/21/08/345802108.db2.gz KRWAHDLEDCCMJJ-RKDXNWHRSA-N 1 0 153.225 0.513 10 30 ACEERO C#CC[C@]1(O)CC[C@H](C)[NH2+]C1 307086828 345802230 /nfs/dbraw/zinc/80/22/30/345802230.db2.gz KRWAHDLEDCCMJJ-IUCAKERBSA-N 1 0 153.225 0.513 10 30 ACEERO C=C(C)CNC(=O)[C@@H]1CC[NH2+]1 307087322 345802282 /nfs/dbraw/zinc/80/22/82/345802282.db2.gz RITSMAVXAFEYOK-ZETCQYMHSA-N 1 0 154.213 0.041 10 30 ACEERO C#CC[C@@]1(O)CC[C@H](C)[NH2+]C1 307086827 345802420 /nfs/dbraw/zinc/80/24/20/345802420.db2.gz KRWAHDLEDCCMJJ-DTWKUNHWSA-N 1 0 153.225 0.513 10 30 ACEERO C=C(C)CNC(=O)[C@H]1CC[NH2+]1 307087321 345802429 /nfs/dbraw/zinc/80/24/29/345802429.db2.gz RITSMAVXAFEYOK-SSDOTTSWSA-N 1 0 154.213 0.041 10 30 ACEERO CN(O)C(=O)[C@H]1CCCCC[NH2+]1 307087784 345802810 /nfs/dbraw/zinc/80/28/10/345802810.db2.gz LOSCZZKFZIEECB-SSDOTTSWSA-N 1 0 172.228 0.366 10 30 ACEERO CN(O)C(=O)[C@@H]1CCCCC[NH2+]1 307087785 345803039 /nfs/dbraw/zinc/80/30/39/345803039.db2.gz LOSCZZKFZIEECB-ZETCQYMHSA-N 1 0 172.228 0.366 10 30 ACEERO C/C(=[NH+]/N)c1ccc(N)nc1 307088112 345803076 /nfs/dbraw/zinc/80/30/76/345803076.db2.gz SNTAFNQQYDMUPO-WZUFQYTHSA-N 1 0 150.185 0.347 10 30 ACEERO C#CCN(C)c1c[nH+]ccc1N 307091365 345804622 /nfs/dbraw/zinc/80/46/22/345804622.db2.gz XIVHRCCFMPBSRJ-UHFFFAOYSA-N 1 0 161.208 0.733 10 30 ACEERO CC[C@@]1(C)CCN(/C(N)=[NH+]/O)C1 307091874 345805233 /nfs/dbraw/zinc/80/52/33/345805233.db2.gz RLMDTTDJCPXMOW-QMMMGPOBSA-N 1 0 171.244 0.812 10 30 ACEERO CC[C@]1(C)CCN(/C(N)=[NH+]/O)C1 307091873 345805249 /nfs/dbraw/zinc/80/52/49/345805249.db2.gz RLMDTTDJCPXMOW-MRVPVSSYSA-N 1 0 171.244 0.812 10 30 ACEERO C[C@H]1[NH2+]CCC[C@@]1(O)C1(C#N)CC1 307092490 345805829 /nfs/dbraw/zinc/80/58/29/345805829.db2.gz RTYZIYCBRUUIMH-SCZZXKLOSA-N 1 0 180.251 0.793 10 30 ACEERO C[C@@H]1[NH2+]CCC[C@@]1(O)C1(C#N)CC1 307092492 345805972 /nfs/dbraw/zinc/80/59/72/345805972.db2.gz RTYZIYCBRUUIMH-WPRPVWTQSA-N 1 0 180.251 0.793 10 30 ACEERO C#C[C@@](C)(CC)NC(=[NH2+])NC 307093352 345806497 /nfs/dbraw/zinc/80/64/97/345806497.db2.gz ZZVRVMDXAMFCPS-QMMMGPOBSA-N 1 0 153.229 0.532 10 30 ACEERO C#C[C@](C)(CC)NC(=[NH2+])NC 307093351 345806528 /nfs/dbraw/zinc/80/65/28/345806528.db2.gz ZZVRVMDXAMFCPS-MRVPVSSYSA-N 1 0 153.229 0.532 10 30 ACEERO C=C(C)CO[NH+]=C1NCCN1 307094047 345806618 /nfs/dbraw/zinc/80/66/18/345806618.db2.gz BQHLFFVQLCYPEB-UHFFFAOYSA-N 1 0 155.201 0.043 10 30 ACEERO C#CCON1CCC[NH2+]C(C)(C)C1 307095595 345807085 /nfs/dbraw/zinc/80/70/85/345807085.db2.gz CQWXKLPJMGZOHG-UHFFFAOYSA-N 1 0 182.267 0.625 10 30 ACEERO C=CCON1CCC([NH3+])CC1 307095822 345807136 /nfs/dbraw/zinc/80/71/36/345807136.db2.gz GYVDGXKHZSJXTM-UHFFFAOYSA-N 1 0 156.229 0.527 10 30 ACEERO CNC(N[C@@H](C)c1cn[nH]c1)=[NH+]C 307096605 345807412 /nfs/dbraw/zinc/80/74/12/345807412.db2.gz URKWECVLBANJQI-LURJTMIESA-N 1 0 181.243 0.266 10 30 ACEERO C[NH2+]C[C@@H](O)C#Cc1ccccc1 307096705 345807444 /nfs/dbraw/zinc/80/74/44/345807444.db2.gz IEIYRSMDRIXFOW-NSHDSACASA-N 1 0 175.231 0.618 10 30 ACEERO C[C@H](Nc1ccnc(C#N)n1)[C@@H](C)[NH3+] 307096691 345807464 /nfs/dbraw/zinc/80/74/64/345807464.db2.gz IBDNKBDTNHFCGP-RQJHMYQMSA-N 1 0 191.238 0.496 10 30 ACEERO C[C@H]([NH3+])[C@H](C)Nc1ccnc(C#N)n1 307096688 345807497 /nfs/dbraw/zinc/80/74/97/345807497.db2.gz IBDNKBDTNHFCGP-BQBZGAKWSA-N 1 0 191.238 0.496 10 30 ACEERO C[NH2+]C[C@H](O)C#Cc1ccccc1 307096704 345807517 /nfs/dbraw/zinc/80/75/17/345807517.db2.gz IEIYRSMDRIXFOW-LLVKDONJSA-N 1 0 175.231 0.618 10 30 ACEERO CNC(N[C@H](C)c1cn[nH]c1)=[NH+]C 307096606 345807633 /nfs/dbraw/zinc/80/76/33/345807633.db2.gz URKWECVLBANJQI-ZCFIWIBFSA-N 1 0 181.243 0.266 10 30 ACEERO C[C@H]([NH3+])[C@@H](C)Nc1ccnc(C#N)n1 307096689 345807659 /nfs/dbraw/zinc/80/76/59/345807659.db2.gz IBDNKBDTNHFCGP-NKWVEPMBSA-N 1 0 191.238 0.496 10 30 ACEERO CNC(=[NH2+])Nc1nccs1 307096838 345808037 /nfs/dbraw/zinc/80/80/37/345808037.db2.gz DAAHFVVSEBXGRR-UHFFFAOYSA-N 1 0 156.214 0.500 10 30 ACEERO CCN(/C(NC)=[NH+]/C)[C@@H]1CCOC1 307098113 345808268 /nfs/dbraw/zinc/80/82/68/345808268.db2.gz GJVPQPJXHIWNCP-MRVPVSSYSA-N 1 0 185.271 0.302 10 30 ACEERO C=C(C)[C@@H]([NH3+])c1cn[nH]c1 307098634 345808314 /nfs/dbraw/zinc/80/83/14/345808314.db2.gz QZBUHZRXNXHFDC-SSDOTTSWSA-N 1 0 137.186 0.986 10 30 ACEERO CCN(/C(NC)=[NH+]/C)[C@H]1CCOC1 307098116 345808482 /nfs/dbraw/zinc/80/84/82/345808482.db2.gz GJVPQPJXHIWNCP-QMMMGPOBSA-N 1 0 185.271 0.302 10 30 ACEERO C=C(C)[C@H]([NH3+])c1cn[nH]c1 307098635 345808746 /nfs/dbraw/zinc/80/87/46/345808746.db2.gz QZBUHZRXNXHFDC-ZETCQYMHSA-N 1 0 137.186 0.986 10 30 ACEERO CC#CC(=O)N[C@H]1C[C@@H]([NH3+])C1(C)C 307100662 345809718 /nfs/dbraw/zinc/80/97/18/345809718.db2.gz XYNRSNGQLLAMCG-SFYZADRCSA-N 1 0 180.251 0.252 10 30 ACEERO Cc1cccnc1C=NNC(N)=[NH2+] 307100427 345809740 /nfs/dbraw/zinc/80/97/40/345809740.db2.gz TVAXXUISEOMVHG-LFYBBSHMSA-N 1 0 177.211 0.207 10 30 ACEERO CC#CC(=O)N[C@@H]1C[C@H]([NH3+])C1(C)C 307100660 345809766 /nfs/dbraw/zinc/80/97/66/345809766.db2.gz XYNRSNGQLLAMCG-JGVFFNPUSA-N 1 0 180.251 0.252 10 30 ACEERO CC#CC(=O)N[C@@H]1C[C@@H]([NH3+])C1(C)C 307100658 345809781 /nfs/dbraw/zinc/80/97/81/345809781.db2.gz XYNRSNGQLLAMCG-HTQZYQBOSA-N 1 0 180.251 0.252 10 30 ACEERO CC#CC(=O)N[C@H]1C[C@H]([NH3+])C1(C)C 307100663 345809910 /nfs/dbraw/zinc/80/99/10/345809910.db2.gz XYNRSNGQLLAMCG-YUMQZZPRSA-N 1 0 180.251 0.252 10 30 ACEERO CC#CCCNC1=[NH+]CCCN1C 307101574 345810017 /nfs/dbraw/zinc/81/00/17/345810017.db2.gz YVTTXZAHXOJCBB-UHFFFAOYSA-N 1 0 179.267 0.681 10 30 ACEERO CC[C@@H]1C[C@@H]1NC(NC)=[NH+]C 307101535 345810351 /nfs/dbraw/zinc/81/03/51/345810351.db2.gz YTADJMRHDASOAO-RQJHMYQMSA-N 1 0 155.245 0.580 10 30 ACEERO CC#CCCNC(NC)=[NH+]C 307102165 345811111 /nfs/dbraw/zinc/81/11/11/345811111.db2.gz ZIJZNQBUCXVMQJ-UHFFFAOYSA-N 1 0 153.229 0.195 10 30 ACEERO CC[C@@H]1CCN(/C(NC)=[NH+]/C)C1 307103846 345811765 /nfs/dbraw/zinc/81/17/65/345811765.db2.gz FCSJGXQBNWCMPA-MRVPVSSYSA-N 1 0 169.272 0.924 10 30 ACEERO CC[C@H]1CCN(/C(NC)=[NH+]/C)C1 307103847 345811878 /nfs/dbraw/zinc/81/18/78/345811878.db2.gz FCSJGXQBNWCMPA-QMMMGPOBSA-N 1 0 169.272 0.924 10 30 ACEERO CC#C[C@]1(O)CCC[NH2+][C@@H]1C 307105358 345812175 /nfs/dbraw/zinc/81/21/75/345812175.db2.gz BQORXNDMIFMUDD-BDAKNGLRSA-N 1 0 153.225 0.513 10 30 ACEERO 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/nfs/dbraw/zinc/94/98/59/345949859.db2.gz HNFIDMUDAATHDC-SECBINFHSA-N 1 0 153.225 0.765 10 30 ACEERO CC#CC[C@@]1(C[NH3+])CCOC1 307289759 345949904 /nfs/dbraw/zinc/94/99/04/345949904.db2.gz HNFIDMUDAATHDC-VIFPVBQESA-N 1 0 153.225 0.765 10 30 ACEERO N#C[C@H]1CC[C@@H]([NH2+][C@@H]2C[C@H]2CO)C1 307290448 345950118 /nfs/dbraw/zinc/95/01/18/345950118.db2.gz AVYIAFCDRPQLGM-AXTSPUMRSA-N 1 0 180.251 0.649 10 30 ACEERO N#C[C@@H]1CC[C@@H]([NH2+][C@@H]2C[C@H]2CO)C1 307290450 345950138 /nfs/dbraw/zinc/95/01/38/345950138.db2.gz AVYIAFCDRPQLGM-UTINFBMNSA-N 1 0 180.251 0.649 10 30 ACEERO N#C[C@H]1CC[C@H]([NH2+][C@@H]2C[C@H]2CO)C1 307290447 345950191 /nfs/dbraw/zinc/95/01/91/345950191.db2.gz AVYIAFCDRPQLGM-AATLWQCWSA-N 1 0 180.251 0.649 10 30 ACEERO CC(=[NH2+])NC[C@H]1C[C@H]2CC[C@@H]1O2 307291488 345950697 /nfs/dbraw/zinc/95/06/97/345950697.db2.gz BGZQWYBIAGZHGN-HLTSFMKQSA-N 1 0 168.240 0.931 10 30 ACEERO C#CC[C@@]1(C#N)CCC[NH2+]C1 307296209 345953022 /nfs/dbraw/zinc/95/30/22/345953022.db2.gz 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O=C(C[C@H]1CC[NH2+]C1)C1=COCC1 307299214 345954947 /nfs/dbraw/zinc/95/49/47/345954947.db2.gz UZJAIONWVLOJIO-MRVPVSSYSA-N 1 0 181.235 0.859 10 30 ACEERO C[C@@H]1C[N@H+](C[C@H](N)C#N)[C@H](C)[C@H]1C 307299316 345954951 /nfs/dbraw/zinc/95/49/51/345954951.db2.gz AZWUIRCITXPLHK-UTINFBMNSA-N 1 0 181.283 0.814 10 30 ACEERO CC#C[C@H](O)C[NH2+]C1CC1 307299045 345954973 /nfs/dbraw/zinc/95/49/73/345954973.db2.gz XYEVVPKPXQQCSJ-QMMMGPOBSA-N 1 0 139.198 0.123 10 30 ACEERO CC[C@H](C#N)N1CC[C@@H]2[NH2+]CC[C@H]2C1 307300982 345955804 /nfs/dbraw/zinc/95/58/04/345955804.db2.gz WRQAOHFCBRPQHE-AXFHLTTASA-N 1 0 193.294 0.972 10 30 ACEERO CC[C@H](C#N)N1CC[C@H]2[NH2+]CC[C@H]2C1 307300984 345955813 /nfs/dbraw/zinc/95/58/13/345955813.db2.gz WRQAOHFCBRPQHE-HBNTYKKESA-N 1 0 193.294 0.972 10 30 ACEERO CC[C@H](C#N)N1CC[C@@H]2[NH2+]CC[C@@H]2C1 307300985 345955911 /nfs/dbraw/zinc/95/59/11/345955911.db2.gz WRQAOHFCBRPQHE-MXWKQRLJSA-N 1 0 193.294 0.972 10 30 ACEERO CC[C@H](C#N)N1CC[C@H]2[NH2+]CC[C@@H]2C1 307300983 345956064 /nfs/dbraw/zinc/95/60/64/345956064.db2.gz WRQAOHFCBRPQHE-GMTAPVOTSA-N 1 0 193.294 0.972 10 30 ACEERO CC[C@H](C)NC(=[NH+]C)N(C)C 307302361 345957105 /nfs/dbraw/zinc/95/71/05/345957105.db2.gz YYUYGQFDCJWMLP-ZETCQYMHSA-N 1 0 157.261 0.922 10 30 ACEERO C[C@H](Nc1nccnc1C#N)[C@@H](C)[NH3+] 307304556 345958042 /nfs/dbraw/zinc/95/80/42/345958042.db2.gz CFGNHXNIACZGRW-RQJHMYQMSA-N 1 0 191.238 0.496 10 30 ACEERO CNC(N[C@@H]1CCO[C@@H](C)C1)=[NH+]C 307304735 345958143 /nfs/dbraw/zinc/95/81/43/345958143.db2.gz HUXMPYNQNUXGKI-JGVFFNPUSA-N 1 0 185.271 0.349 10 30 ACEERO CNC(Nc1cc(C)n(C)n1)=[NH+]C 307303920 345958259 /nfs/dbraw/zinc/95/82/59/345958259.db2.gz GNPJKTPIJAFJFJ-UHFFFAOYSA-N 1 0 181.243 0.346 10 30 ACEERO C[C@@H]([NH3+])[C@@H](C)Nc1nccnc1C#N 307304554 345958206 /nfs/dbraw/zinc/95/82/06/345958206.db2.gz CFGNHXNIACZGRW-RNFRBKRXSA-N 1 0 191.238 0.496 10 30 ACEERO CN/C(=[NH+]/C)N1CCCO[C@H](C)C1 307303921 345958268 /nfs/dbraw/zinc/95/82/68/345958268.db2.gz GOFGASXPVUKLRM-MRVPVSSYSA-N 1 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/nfs/dbraw/zinc/95/96/20/345959620.db2.gz JCISJSGKYNAFIK-SNVBAGLBSA-N 1 0 161.204 0.358 10 30 ACEERO CNC(NC1(CO)CCCC1)=[NH+]C 307307622 345960685 /nfs/dbraw/zinc/96/06/85/345960685.db2.gz MTKXZTSVJLMHGP-UHFFFAOYSA-N 1 0 185.271 0.086 10 30 ACEERO C[C@@H](C[NH3+])N(C)c1ccc(C#N)nc1 307308524 345961213 /nfs/dbraw/zinc/96/12/13/345961213.db2.gz AGBOEQCSCRHJBU-QMMMGPOBSA-N 1 0 190.250 0.737 10 30 ACEERO C[C@H](C[NH3+])N(C)c1ccc(C#N)nc1 307308522 345961264 /nfs/dbraw/zinc/96/12/64/345961264.db2.gz AGBOEQCSCRHJBU-MRVPVSSYSA-N 1 0 190.250 0.737 10 30 ACEERO C[C@H]1C[C@@](O)(C2(C#N)CC2)C[N@@H+]1C 307310117 345962302 /nfs/dbraw/zinc/96/23/02/345962302.db2.gz FMXVCHKCEGCENV-WPRPVWTQSA-N 1 0 180.251 0.745 10 30 ACEERO C#CCC[C@]1(C[NH3+])CCOC1 307314720 345965541 /nfs/dbraw/zinc/96/55/41/345965541.db2.gz VYWKKIOIJKMMPS-SECBINFHSA-N 1 0 153.225 0.765 10 30 ACEERO C#CCC[C@@]1(C[NH3+])CCOC1 307314721 345965687 /nfs/dbraw/zinc/96/56/87/345965687.db2.gz VYWKKIOIJKMMPS-VIFPVBQESA-N 1 0 153.225 0.765 10 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/nfs/dbraw/zinc/96/68/69/345966869.db2.gz NWJJJDYNVKEARS-NTSWFWBYSA-N 1 0 157.217 0.421 10 30 ACEERO CC(=[NH2+])NCCN1CCC1 307317982 345967100 /nfs/dbraw/zinc/96/71/00/345967100.db2.gz LJRKOOJATSGXCQ-UHFFFAOYSA-N 1 0 141.218 0.069 10 30 ACEERO N#CCN1CC[C@H]2[NH2+]CC[C@H]2C1 307317695 345967249 /nfs/dbraw/zinc/96/72/49/345967249.db2.gz LCNWIAPYWNIUII-DTWKUNHWSA-N 1 0 165.240 0.194 10 30 ACEERO N#CCN1CC[C@@H]2[NH2+]CC[C@H]2C1 307317696 345967296 /nfs/dbraw/zinc/96/72/96/345967296.db2.gz LCNWIAPYWNIUII-IUCAKERBSA-N 1 0 165.240 0.194 10 30 ACEERO N#CCN1CC[C@H]2[NH2+]CC[C@@H]2C1 307317697 345967315 /nfs/dbraw/zinc/96/73/15/345967315.db2.gz LCNWIAPYWNIUII-RKDXNWHRSA-N 1 0 165.240 0.194 10 30 ACEERO N#CCN1CC[C@@H]2[NH2+]CC[C@@H]2C1 307317694 345967380 /nfs/dbraw/zinc/96/73/80/345967380.db2.gz LCNWIAPYWNIUII-BDAKNGLRSA-N 1 0 165.240 0.194 10 30 ACEERO CC1(C)CC(N=NC(N)=[NH2+])C1 307318951 345968501 /nfs/dbraw/zinc/96/85/01/345968501.db2.gz MVMXMSHVKYDTNS-UHFFFAOYSA-N 1 0 154.217 0.645 10 30 ACEERO N#CC[C@]1(O)CC[C@@H]2C[NH2+]C[C@H]2C1 307320242 345968927 /nfs/dbraw/zinc/96/89/27/345968927.db2.gz OPIMECPTCRURHW-OPRDCNLKSA-N 1 0 180.251 0.651 10 30 ACEERO N#CC[C@]1(O)CC[C@@H]2C[NH2+]C[C@@H]2C1 307320239 345968933 /nfs/dbraw/zinc/96/89/33/345968933.db2.gz OPIMECPTCRURHW-KXUCPTDWSA-N 1 0 180.251 0.651 10 30 ACEERO N#CC[C@]1(O)CC[C@H]2C[NH2+]C[C@H]2C1 307320237 345968937 /nfs/dbraw/zinc/96/89/37/345968937.db2.gz OPIMECPTCRURHW-IVZWLZJFSA-N 1 0 180.251 0.651 10 30 ACEERO CNC(NC1CC(C)(C)C1)=[NH+]C 307320243 345969030 /nfs/dbraw/zinc/96/90/30/345969030.db2.gz UVQVOJSJKHQJRA-UHFFFAOYSA-N 1 0 169.272 0.970 10 30 ACEERO N#CC[C@]1(O)CC[C@H]2C[NH2+]C[C@@H]2C1 307320240 345969048 /nfs/dbraw/zinc/96/90/48/345969048.db2.gz OPIMECPTCRURHW-LPEHRKFASA-N 1 0 180.251 0.651 10 30 ACEERO CC(C)[NH2+][C@@H]1CCO[C@@H]1C#N 307320742 345969406 /nfs/dbraw/zinc/96/94/06/345969406.db2.gz VPUVGGBXUHOWQK-HTQZYQBOSA-N 1 0 154.213 0.665 10 30 ACEERO CC(C)[NH2+][C@H]1CCO[C@H]1C#N 307320745 345969539 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NDJVCWFNRVYYNT-VIFPVBQESA-N 1 0 181.283 0.972 10 30 ACEERO C[C@@H]1CC[C@H](C(=O)NCC#N)C[NH2+]1 307507648 346080874 /nfs/dbraw/zinc/08/08/74/346080874.db2.gz TYGQCSYVMYTFTD-SFYZADRCSA-N 1 0 181.239 0.014 10 30 ACEERO C#CC1=C(C)CC[NH2+]C1 307507944 346080880 /nfs/dbraw/zinc/08/08/80/346080880.db2.gz ABESNJLJOFREGX-UHFFFAOYSA-N 1 0 121.183 0.929 10 30 ACEERO C#CCN[C@H]1CC[C@H](C)[NH2+]C1 307507584 346080888 /nfs/dbraw/zinc/08/08/88/346080888.db2.gz STNIYYZBAXZKPH-IUCAKERBSA-N 1 0 152.241 0.350 10 30 ACEERO C#CCN[C@@H]1CC[C@H](C)[NH2+]C1 307507583 346080934 /nfs/dbraw/zinc/08/09/34/346080934.db2.gz STNIYYZBAXZKPH-DTWKUNHWSA-N 1 0 152.241 0.350 10 30 ACEERO C[C@H](CC#N)N1CC[NH2+]C(C)(C)C1 307507810 346080963 /nfs/dbraw/zinc/08/09/63/346080963.db2.gz NDJVCWFNRVYYNT-SECBINFHSA-N 1 0 181.283 0.972 10 30 ACEERO C[C@@H]1CC[C@@H](C(=O)NCC#N)C[NH2+]1 307507646 346080965 /nfs/dbraw/zinc/08/09/65/346080965.db2.gz TYGQCSYVMYTFTD-HTQZYQBOSA-N 1 0 181.239 0.014 10 30 ACEERO 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/nfs/dbraw/zinc/08/46/04/346084604.db2.gz ZXFOZLSSEIXVBI-LURJTMIESA-N 1 0 177.211 0.107 10 30 ACEERO COc1nc(C#C[C@H](C)[NH3+])cs1 307516336 346086220 /nfs/dbraw/zinc/08/62/20/346086220.db2.gz GIJXTXDNWQQKGH-LURJTMIESA-N 1 0 182.248 0.850 10 30 ACEERO COc1nc(C#C[C@@H](C)[NH3+])cs1 307516338 346086380 /nfs/dbraw/zinc/08/63/80/346086380.db2.gz GIJXTXDNWQQKGH-ZCFIWIBFSA-N 1 0 182.248 0.850 10 30 ACEERO CC1(C)SC[C@H]1N/C(N)=[NH+]/O 307519162 346087637 /nfs/dbraw/zinc/08/76/37/346087637.db2.gz VXHZRNUBZLVJCG-SCSAIBSYSA-N 1 0 175.257 0.174 10 30 ACEERO CC1(C)SC[C@@H]1N/C(N)=[NH+]/O 307519159 346087829 /nfs/dbraw/zinc/08/78/29/346087829.db2.gz VXHZRNUBZLVJCG-BYPYZUCNSA-N 1 0 175.257 0.174 10 30 ACEERO C[C@@H]1[NH2+]CCN(CCC#N)[C@@H]1C 307519343 346088348 /nfs/dbraw/zinc/08/83/48/346088348.db2.gz WDYXVZLENFLVDN-DTWKUNHWSA-N 1 0 167.256 0.582 10 30 ACEERO C[C@@H]1[NH2+]CCN(CCC#N)[C@H]1C 307519344 346088393 /nfs/dbraw/zinc/08/83/93/346088393.db2.gz WDYXVZLENFLVDN-IUCAKERBSA-N 1 0 167.256 0.582 10 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QHWXGYJBDQCNDT-RQJHMYQMSA-N 1 0 127.187 0.108 10 30 ACEERO CC#C[C@@](C)(O)[C@@H](C)[NH3+] 307523595 346090353 /nfs/dbraw/zinc/09/03/53/346090353.db2.gz QHWXGYJBDQCNDT-RNFRBKRXSA-N 1 0 127.187 0.108 10 30 ACEERO CC#C[C@@](C)(O)[C@H](C)[NH3+] 307523590 346090496 /nfs/dbraw/zinc/09/04/96/346090496.db2.gz QHWXGYJBDQCNDT-NKWVEPMBSA-N 1 0 127.187 0.108 10 30 ACEERO C#CCC1(C#N)CC[NH2+]CC1 307523627 346090529 /nfs/dbraw/zinc/09/05/29/346090529.db2.gz FABYHGBSGIOSOE-UHFFFAOYSA-N 1 0 148.209 0.903 10 30 ACEERO CC#C[C@](C)(O)[C@H](C)[NH3+] 307523585 346090580 /nfs/dbraw/zinc/09/05/80/346090580.db2.gz QHWXGYJBDQCNDT-BQBZGAKWSA-N 1 0 127.187 0.108 10 30 ACEERO CNC(N[C@H]1CC=CCC1)=[NH+]C 307524132 346090939 /nfs/dbraw/zinc/09/09/39/346090939.db2.gz BNUZJJCEQOPNAB-QMMMGPOBSA-N 1 0 167.256 0.890 10 30 ACEERO CNC(N[C@@H]1CC=CCC1)=[NH+]C 307524127 346091160 /nfs/dbraw/zinc/09/11/60/346091160.db2.gz BNUZJJCEQOPNAB-MRVPVSSYSA-N 1 0 167.256 0.890 10 30 ACEERO CC(C)n1ncnc1C#CC[NH3+] 307524608 346091503 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HEDMOZSKUHUXIA-OPRDCNLKSA-N 1 0 166.268 0.690 10 30 ACEERO C[C@@H]1[NH2+]C[C@H](C)N(CC#N)[C@H]1C 401363734 346604509 /nfs/dbraw/zinc/60/45/09/346604509.db2.gz GBXGRAROGNFWLP-CIUDSAMLSA-N 1 0 167.256 0.581 10 30 ACEERO C[C@@H]1[NH2+]C[C@@H](C)N(CCC#N)[C@@H]1C 401405179 346605676 /nfs/dbraw/zinc/60/56/76/346605676.db2.gz TYSACBFFWGGQEE-KXUCPTDWSA-N 1 0 181.283 0.971 10 30 ACEERO C[C@@H]1[NH2+]C[C@H](C)N(CCC#N)[C@@H]1C 401405181 346605777 /nfs/dbraw/zinc/60/57/77/346605777.db2.gz TYSACBFFWGGQEE-LPEHRKFASA-N 1 0 181.283 0.971 10 30 ACEERO C[C@@H]1[NH2+]C[C@H](C)N(CCC#N)[C@H]1C 401405163 346605797 /nfs/dbraw/zinc/60/57/97/346605797.db2.gz TYSACBFFWGGQEE-GUBZILKMSA-N 1 0 181.283 0.971 10 30 ACEERO C[C@@H]1CCC(N=NC(N)=[NH2+])CO1 401397919 346606347 /nfs/dbraw/zinc/60/63/47/346606347.db2.gz OYYWGIRWGSSYHF-RXMQYKEDSA-N 1 0 170.216 0.024 10 30 ACEERO C[C@H]1CCC(N=NC(N)=[NH2+])CO1 401397926 346606339 /nfs/dbraw/zinc/60/63/39/346606339.db2.gz OYYWGIRWGSSYHF-YFKPBYRVSA-N 1 0 170.216 0.024 10 30 ACEERO C[C@@H](CC[NH3+])Nc1cncc(C#N)n1 401422680 346607173 /nfs/dbraw/zinc/60/71/73/346607173.db2.gz BTKIKKXTWRQXPP-ZETCQYMHSA-N 1 0 191.238 0.497 10 30 ACEERO CN/C(=[NH+]/C)N(C)[C@H]1CCCOC1 401470907 346609017 /nfs/dbraw/zinc/60/90/17/346609017.db2.gz HPFPYWODXZINFF-QMMMGPOBSA-N 1 0 185.271 0.302 10 30 ACEERO CN/C(=[NH+]/C)N(C)[C@@H]1CCCOC1 401470904 346609026 /nfs/dbraw/zinc/60/90/26/346609026.db2.gz HPFPYWODXZINFF-MRVPVSSYSA-N 1 0 185.271 0.302 10 30 ACEERO C[C@H](Nc1cncc(C#N)n1)[C@@H](C)[NH3+] 401480493 346609523 /nfs/dbraw/zinc/60/95/23/346609523.db2.gz QBBGIGBAQFTWNF-RQJHMYQMSA-N 1 0 191.238 0.496 10 30 ACEERO C[C@@H]([NH3+])[C@@H](C)Nc1cncc(C#N)n1 401480492 346609672 /nfs/dbraw/zinc/60/96/72/346609672.db2.gz QBBGIGBAQFTWNF-RNFRBKRXSA-N 1 0 191.238 0.496 10 30 ACEERO C[C@H]([NH3+])[C@@H](C)Nc1cncc(C#N)n1 401480491 346609684 /nfs/dbraw/zinc/60/96/84/346609684.db2.gz QBBGIGBAQFTWNF-NKWVEPMBSA-N 1 0 191.238 0.496 10 30 ACEERO C[C@H]([NH3+])[C@H](C)Nc1cncc(C#N)n1 401480490 346609788 /nfs/dbraw/zinc/60/97/88/346609788.db2.gz QBBGIGBAQFTWNF-BQBZGAKWSA-N 1 0 191.238 0.496 10 30 ACEERO CC[NH2+]CCNc1cncc(C#N)n1 401494147 346610133 /nfs/dbraw/zinc/61/01/33/346610133.db2.gz CBALLVSOOXSVNM-UHFFFAOYSA-N 1 0 191.238 0.370 10 30 ACEERO C[C@@H](C[NH3+])N(C)c1cncc(C#N)n1 401489663 346610204 /nfs/dbraw/zinc/61/02/04/346610204.db2.gz XGBSQUQHDLJDJB-ZETCQYMHSA-N 1 0 191.238 0.132 10 30 ACEERO C[C@H]([NH3+])CCNc1cncc(C#N)n1 401495751 346610307 /nfs/dbraw/zinc/61/03/07/346610307.db2.gz DBGRIBAUTHXDKN-ZETCQYMHSA-N 1 0 191.238 0.497 10 30 ACEERO C[C@H](C[NH3+])N(C)c1cncc(C#N)n1 401489662 346610321 /nfs/dbraw/zinc/61/03/21/346610321.db2.gz XGBSQUQHDLJDJB-SSDOTTSWSA-N 1 0 191.238 0.132 10 30 ACEERO C[C@@H]([NH3+])CCNc1cncc(C#N)n1 401495750 346610446 /nfs/dbraw/zinc/61/04/46/346610446.db2.gz DBGRIBAUTHXDKN-SSDOTTSWSA-N 1 0 191.238 0.497 10 30 ACEERO CNC(N[C@@H]1CC[C@@H](C)OC1)=[NH+]C 401508927 346610703 /nfs/dbraw/zinc/61/07/03/346610703.db2.gz LCYPFQLDENVUIH-HTQZYQBOSA-N 1 0 185.271 0.349 10 30 ACEERO N#Cc1cncc(NCCC[NH3+])n1 401502020 346610713 /nfs/dbraw/zinc/61/07/13/346610713.db2.gz HSUJQUQOHXYTTL-UHFFFAOYSA-N 1 0 177.211 0.109 10 30 ACEERO CC(C)([NH3+])CNc1cncc(C#N)n1 401502756 346610933 /nfs/dbraw/zinc/61/09/33/346610933.db2.gz IKJVDHBKOVUPCZ-UHFFFAOYSA-N 1 0 191.238 0.497 10 30 ACEERO C[NH2+][C@@H](C)CNc1cncc(C#N)n1 401538630 346611683 /nfs/dbraw/zinc/61/16/83/346611683.db2.gz ZAOCDHWJRAKSDE-ZETCQYMHSA-N 1 0 191.238 0.368 10 30 ACEERO C[NH2+][C@H](C)CNc1cncc(C#N)n1 401538627 346611687 /nfs/dbraw/zinc/61/16/87/346611687.db2.gz ZAOCDHWJRAKSDE-SSDOTTSWSA-N 1 0 191.238 0.368 10 30 ACEERO C[C@H](C[NH3+])Nc1cncc(C#N)n1 401531998 346611770 /nfs/dbraw/zinc/61/17/70/346611770.db2.gz WQFRXDBHFVILNZ-ZCFIWIBFSA-N 1 0 177.211 0.107 10 30 ACEERO CC[C@@H]([NH3+])CNc1cncc(C#N)n1 401536083 346611880 /nfs/dbraw/zinc/61/18/80/346611880.db2.gz XZQGJNCYBKYMBZ-SSDOTTSWSA-N 1 0 191.238 0.497 10 30 ACEERO CC[C@H]([NH3+])CNc1cncc(C#N)n1 401536084 346611889 /nfs/dbraw/zinc/61/18/89/346611889.db2.gz XZQGJNCYBKYMBZ-ZETCQYMHSA-N 1 0 191.238 0.497 10 30 ACEERO C=C[C@@]1(O)C[NH2+]C[C@@H](C)C1 401762512 346616933 /nfs/dbraw/zinc/61/69/33/346616933.db2.gz DDFJAAOCSNEIML-YUMQZZPRSA-N 1 0 141.214 0.533 10 30 ACEERO C=C[C@@]1(O)C[NH2+]C[C@H](C)C1 401762511 346616947 /nfs/dbraw/zinc/61/69/47/346616947.db2.gz DDFJAAOCSNEIML-SFYZADRCSA-N 1 0 141.214 0.533 10 30 ACEERO C[C@@H]1C[NH2+]C[C@](C#N)(N(C)C)C1 401769534 346616991 /nfs/dbraw/zinc/61/69/91/346616991.db2.gz CQBMRRIXGURWMW-IUCAKERBSA-N 1 0 167.256 0.440 10 30 ACEERO C[C@H]1C[NH2+]C[C@@](O)(C2(C#N)CC2)C1 401770583 346617001 /nfs/dbraw/zinc/61/70/01/346617001.db2.gz DEZGFEKDHCBQFR-PSASIEDQSA-N 1 0 180.251 0.651 10 30 ACEERO C=C[C@]1(O)C[NH2+]C[C@@H](C)C1 401762510 346617007 /nfs/dbraw/zinc/61/70/07/346617007.db2.gz DDFJAAOCSNEIML-JGVFFNPUSA-N 1 0 141.214 0.533 10 30 ACEERO C[C@H]1C[NH2+]C[C@](C#N)(N(C)C)C1 401769523 346617021 /nfs/dbraw/zinc/61/70/21/346617021.db2.gz CQBMRRIXGURWMW-BDAKNGLRSA-N 1 0 167.256 0.440 10 30 ACEERO C[C@@H]1C[NH2+]C[C@@](O)(C2(C#N)CC2)C1 401770589 346617050 /nfs/dbraw/zinc/61/70/50/346617050.db2.gz DEZGFEKDHCBQFR-WCBMZHEXSA-N 1 0 180.251 0.651 10 30 ACEERO C=CC[C@@]1(O)C[NH2+]C[C@H](C)C1 401767587 346617057 /nfs/dbraw/zinc/61/70/57/346617057.db2.gz HGGNZOALSFIPKU-BDAKNGLRSA-N 1 0 155.241 0.923 10 30 ACEERO C=CC[C@]1(O)C[NH2+]C[C@H](C)C1 401767591 346617066 /nfs/dbraw/zinc/61/70/66/346617066.db2.gz HGGNZOALSFIPKU-RKDXNWHRSA-N 1 0 155.241 0.923 10 30 ACEERO C=CC[C@]1(O)C[NH2+]C[C@@H](C)C1 401767589 346617113 /nfs/dbraw/zinc/61/71/13/346617113.db2.gz HGGNZOALSFIPKU-DTWKUNHWSA-N 1 0 155.241 0.923 10 30 ACEERO C[C@H]1C[NH2+]C[C@](O)(C2(C#N)CC2)C1 401770587 346617167 /nfs/dbraw/zinc/61/71/67/346617167.db2.gz DEZGFEKDHCBQFR-SCZZXKLOSA-N 1 0 180.251 0.651 10 30 ACEERO C=C[C@]1(O)C[NH2+]C[C@H](C)C1 401762509 346617181 /nfs/dbraw/zinc/61/71/81/346617181.db2.gz DDFJAAOCSNEIML-HTQZYQBOSA-N 1 0 141.214 0.533 10 30 ACEERO C[C@@H]1C[NH2+]C[C@](O)(C2(C#N)CC2)C1 401770590 346617196 /nfs/dbraw/zinc/61/71/96/346617196.db2.gz DEZGFEKDHCBQFR-WPRPVWTQSA-N 1 0 180.251 0.651 10 30 ACEERO C[C@@H]1C[NH2+]C[C@@](C#N)(N(C)C)C1 401769532 346617213 /nfs/dbraw/zinc/61/72/13/346617213.db2.gz CQBMRRIXGURWMW-DTWKUNHWSA-N 1 0 167.256 0.440 10 30 ACEERO C=CC[C@@]1(O)C[NH2+]C[C@@H](C)C1 401767590 346617239 /nfs/dbraw/zinc/61/72/39/346617239.db2.gz HGGNZOALSFIPKU-IUCAKERBSA-N 1 0 155.241 0.923 10 30 ACEERO C#CC[C@@]1(O)C[NH2+]C[C@@H](C)C1 401782744 346617516 /nfs/dbraw/zinc/61/75/16/346617516.db2.gz RHNNJTIKILEDGV-IUCAKERBSA-N 1 0 153.225 0.370 10 30 ACEERO C=C(C)[C@]1(O)C[NH2+]C[C@H](C)C1 401781077 346617547 /nfs/dbraw/zinc/61/75/47/346617547.db2.gz QEZFMIUACJVMFV-RKDXNWHRSA-N 1 0 155.241 0.923 10 30 ACEERO C=C(C)[C@@]1(O)C[NH2+]C[C@H](C)C1 401781072 346617568 /nfs/dbraw/zinc/61/75/68/346617568.db2.gz QEZFMIUACJVMFV-BDAKNGLRSA-N 1 0 155.241 0.923 10 30 ACEERO C#CC[C@@]1(O)C[NH2+]C[C@H](C)C1 401782742 346617576 /nfs/dbraw/zinc/61/75/76/346617576.db2.gz RHNNJTIKILEDGV-BDAKNGLRSA-N 1 0 153.225 0.370 10 30 ACEERO CC#C[C@]1(O)C[NH2+]C[C@@H](C)C1 401785113 346617579 /nfs/dbraw/zinc/61/75/79/346617579.db2.gz SQIHAFNAFWZIDO-DTWKUNHWSA-N 1 0 153.225 0.370 10 30 ACEERO C#CC[C@]1(O)C[NH2+]C[C@H](C)C1 401782745 346617604 /nfs/dbraw/zinc/61/76/04/346617604.db2.gz RHNNJTIKILEDGV-RKDXNWHRSA-N 1 0 153.225 0.370 10 30 ACEERO C#CC[C@]1(O)C[NH2+]C[C@@H](C)C1 401782743 346617613 /nfs/dbraw/zinc/61/76/13/346617613.db2.gz RHNNJTIKILEDGV-DTWKUNHWSA-N 1 0 153.225 0.370 10 30 ACEERO CC#C[C@@]1(O)C[NH2+]C[C@@H](C)C1 401785114 346617621 /nfs/dbraw/zinc/61/76/21/346617621.db2.gz SQIHAFNAFWZIDO-IUCAKERBSA-N 1 0 153.225 0.370 10 30 ACEERO C=C(C)[C@]1(O)C[NH2+]C[C@@H](C)C1 401781073 346617650 /nfs/dbraw/zinc/61/76/50/346617650.db2.gz QEZFMIUACJVMFV-DTWKUNHWSA-N 1 0 155.241 0.923 10 30 ACEERO CC#C[C@]1(O)C[NH2+]C[C@H](C)C1 401785115 346617665 /nfs/dbraw/zinc/61/76/65/346617665.db2.gz SQIHAFNAFWZIDO-RKDXNWHRSA-N 1 0 153.225 0.370 10 30 ACEERO CC#C[C@@]1(O)C[NH2+]C[C@H](C)C1 401785112 346617764 /nfs/dbraw/zinc/61/77/64/346617764.db2.gz SQIHAFNAFWZIDO-BDAKNGLRSA-N 1 0 153.225 0.370 10 30 ACEERO C=C(C)[C@@]1(O)C[NH2+]C[C@@H](C)C1 401781075 346617857 /nfs/dbraw/zinc/61/78/57/346617857.db2.gz QEZFMIUACJVMFV-IUCAKERBSA-N 1 0 155.241 0.923 10 30 ACEERO C#CCN[C@@H]1C[NH2+]C[C@H](C)C1 401790351 346618136 /nfs/dbraw/zinc/61/81/36/346618136.db2.gz GSTOIFDBCNBGIG-BDAKNGLRSA-N 1 0 152.241 0.207 10 30 ACEERO C#CCN[C@H]1C[NH2+]C[C@@H](C)C1 401790354 346618139 /nfs/dbraw/zinc/61/81/39/346618139.db2.gz GSTOIFDBCNBGIG-DTWKUNHWSA-N 1 0 152.241 0.207 10 30 ACEERO C[C@H]1C[NH2+]C[C@@](O)(C(C)(C)C#N)C1 401794252 346618143 /nfs/dbraw/zinc/61/81/43/346618143.db2.gz IQKBVMULLIXJRZ-PSASIEDQSA-N 1 0 182.267 0.897 10 30 ACEERO C#CCC[C@@]1(O)C[NH2+]C[C@H](C)C1 401791894 346618146 /nfs/dbraw/zinc/61/81/46/346618146.db2.gz WXDMASBQGXFFDQ-ZJUUUORDSA-N 1 0 167.252 0.760 10 30 ACEERO C[C@H]1C[NH2+]C[C@@](O)(CC#N)C1 401800584 346618151 /nfs/dbraw/zinc/61/81/51/346618151.db2.gz MOHQYEAHPXNZON-HTQZYQBOSA-N 1 0 154.213 0.261 10 30 ACEERO CC#CCN[C@@H]1C[NH2+]C[C@H](C)C1 401795998 346618208 /nfs/dbraw/zinc/61/82/08/346618208.db2.gz JLYLFKAMEMLXOT-ZJUUUORDSA-N 1 0 166.268 0.597 10 30 ACEERO CC#CCN[C@H]1C[NH2+]C[C@@H](C)C1 401795997 346618227 /nfs/dbraw/zinc/61/82/27/346618227.db2.gz JLYLFKAMEMLXOT-VHSXEESVSA-N 1 0 166.268 0.597 10 30 ACEERO C#CCN[C@@H]1C[NH2+]C[C@@H](C)C1 401790355 346618237 /nfs/dbraw/zinc/61/82/37/346618237.db2.gz GSTOIFDBCNBGIG-IUCAKERBSA-N 1 0 152.241 0.207 10 30 ACEERO CC#CCN[C@H]1C[NH2+]C[C@H](C)C1 401795995 346618306 /nfs/dbraw/zinc/61/83/06/346618306.db2.gz JLYLFKAMEMLXOT-NXEZZACHSA-N 1 0 166.268 0.597 10 30 ACEERO C[C@@H]1C[NH2+]C[C@@](O)(CC#N)C1 401800585 346618322 /nfs/dbraw/zinc/61/83/22/346618322.db2.gz MOHQYEAHPXNZON-JGVFFNPUSA-N 1 0 154.213 0.261 10 30 ACEERO C[C@H]1C[NH2+]C[C@](O)(C(C)(C)C#N)C1 401794255 346618325 /nfs/dbraw/zinc/61/83/25/346618325.db2.gz IQKBVMULLIXJRZ-SCZZXKLOSA-N 1 0 182.267 0.897 10 30 ACEERO C#CCC[C@]1(O)C[NH2+]C[C@@H](C)C1 401791892 346618376 /nfs/dbraw/zinc/61/83/76/346618376.db2.gz WXDMASBQGXFFDQ-VHSXEESVSA-N 1 0 167.252 0.760 10 30 ACEERO C[C@H]1C[NH2+]C[C@](O)(CC#N)C1 401800587 346618337 /nfs/dbraw/zinc/61/83/37/346618337.db2.gz MOHQYEAHPXNZON-SFYZADRCSA-N 1 0 154.213 0.261 10 30 ACEERO CC#CCN[C@@H]1C[NH2+]C[C@@H](C)C1 401795996 346618339 /nfs/dbraw/zinc/61/83/39/346618339.db2.gz JLYLFKAMEMLXOT-UWVGGRQHSA-N 1 0 166.268 0.597 10 30 ACEERO CC#CC[NH2+][C@H]1CO[C@@H](C)C1 401816334 346618873 /nfs/dbraw/zinc/61/88/73/346618873.db2.gz BLGQCVSZIPWYSZ-DTWKUNHWSA-N 1 0 153.225 0.777 10 30 ACEERO C[C@@H]1C[NH2+]C[C@@](O)(C(C)(C)C#N)C1 401794256 346618407 /nfs/dbraw/zinc/61/84/07/346618407.db2.gz IQKBVMULLIXJRZ-WCBMZHEXSA-N 1 0 182.267 0.897 10 30 ACEERO C[C@@H]1C[NH2+]C[C@](O)(C(C)(C)C#N)C1 401794258 346618449 /nfs/dbraw/zinc/61/84/49/346618449.db2.gz IQKBVMULLIXJRZ-WPRPVWTQSA-N 1 0 182.267 0.897 10 30 ACEERO C#CCC[C@]1(O)C[NH2+]C[C@H](C)C1 401791889 346618455 /nfs/dbraw/zinc/61/84/55/346618455.db2.gz WXDMASBQGXFFDQ-NXEZZACHSA-N 1 0 167.252 0.760 10 30 ACEERO C#CCN[C@H]1C[NH2+]C[C@H](C)C1 401790357 346618470 /nfs/dbraw/zinc/61/84/70/346618470.db2.gz GSTOIFDBCNBGIG-RKDXNWHRSA-N 1 0 152.241 0.207 10 30 ACEERO C#CCC[C@@]1(O)C[NH2+]C[C@@H](C)C1 401791891 346618556 /nfs/dbraw/zinc/61/85/56/346618556.db2.gz WXDMASBQGXFFDQ-UWVGGRQHSA-N 1 0 167.252 0.760 10 30 ACEERO C[C@@H]1C[NH2+]C[C@](O)(CC#N)C1 401800588 346618558 /nfs/dbraw/zinc/61/85/58/346618558.db2.gz MOHQYEAHPXNZON-YUMQZZPRSA-N 1 0 154.213 0.261 10 30 ACEERO CC[C@H](C#N)[C@]1(O)C[NH2+]C[C@@H](C)C1 401817168 346618770 /nfs/dbraw/zinc/61/87/70/346618770.db2.gz XVZUWFDUYMOIQP-IVZWLZJFSA-N 1 0 182.267 0.897 10 30 ACEERO CC[C@H](C#N)[C@@]1(O)C[NH2+]C[C@H](C)C1 401817167 346618795 /nfs/dbraw/zinc/61/87/95/346618795.db2.gz XVZUWFDUYMOIQP-BBBLOLIVSA-N 1 0 182.267 0.897 10 30 ACEERO C=CCN[C@H]1C[NH2+]C[C@H](C)C1 401808129 346618799 /nfs/dbraw/zinc/61/87/99/346618799.db2.gz RLKWMBNSQCYZEX-RKDXNWHRSA-N 1 0 154.257 0.760 10 30 ACEERO CC[C@H](C#N)[C@@]1(O)C[NH2+]C[C@@H](C)C1 401817166 346618831 /nfs/dbraw/zinc/61/88/31/346618831.db2.gz XVZUWFDUYMOIQP-AEJSXWLSSA-N 1 0 182.267 0.897 10 30 ACEERO C=CC[NH2+][C@@H]1CO[C@H](C)C1 401814842 346618833 /nfs/dbraw/zinc/61/88/33/346618833.db2.gz AWAFRCVBWCTOEU-SFYZADRCSA-N 1 0 141.214 0.939 10 30 ACEERO C[C@@H]1C[NH2+]C[C@@](O)([C@H](C)C#N)C1 401808861 346618844 /nfs/dbraw/zinc/61/88/44/346618844.db2.gz RURYIJGFZBULJE-DJLDLDEBSA-N 1 0 168.240 0.507 10 30 ACEERO C=CCn1cc([C@@H](C)[NH3+])nn1 401811513 346618853 /nfs/dbraw/zinc/61/88/53/346618853.db2.gz DKMFMAAVAKKWKW-ZCFIWIBFSA-N 1 0 152.201 0.484 10 30 ACEERO C#C[C@H](C)N[C@H]1C[NH2+]C[C@@H](C)C1 401820226 346618891 /nfs/dbraw/zinc/61/88/91/346618891.db2.gz ZVMAZPGZOBUWGB-LPEHRKFASA-N 1 0 166.268 0.596 10 30 ACEERO C=CCn1cc([C@H](C)[NH3+])nn1 401811511 346618906 /nfs/dbraw/zinc/61/89/06/346618906.db2.gz DKMFMAAVAKKWKW-LURJTMIESA-N 1 0 152.201 0.484 10 30 ACEERO C=CCN[C@H]1C[NH2+]C[C@@H](C)C1 401808125 346618924 /nfs/dbraw/zinc/61/89/24/346618924.db2.gz RLKWMBNSQCYZEX-DTWKUNHWSA-N 1 0 154.257 0.760 10 30 ACEERO C=CCN[C@@H]1C[NH2+]C[C@H](C)C1 401808123 346618931 /nfs/dbraw/zinc/61/89/31/346618931.db2.gz RLKWMBNSQCYZEX-BDAKNGLRSA-N 1 0 154.257 0.760 10 30 ACEERO CC#CC[NH2+][C@H]1CO[C@H](C)C1 401816336 346618942 /nfs/dbraw/zinc/61/89/42/346618942.db2.gz BLGQCVSZIPWYSZ-RKDXNWHRSA-N 1 0 153.225 0.777 10 30 ACEERO C[C@@H]1C[NH2+]C[C@](O)([C@@H](C)C#N)C1 401808859 346618963 /nfs/dbraw/zinc/61/89/63/346618963.db2.gz RURYIJGFZBULJE-CIUDSAMLSA-N 1 0 168.240 0.507 10 30 ACEERO CC#CC[NH2+][C@@H]1CO[C@H](C)C1 401816333 346618972 /nfs/dbraw/zinc/61/89/72/346618972.db2.gz BLGQCVSZIPWYSZ-BDAKNGLRSA-N 1 0 153.225 0.777 10 30 ACEERO C=CC[NH2+][C@@H]1CO[C@@H](C)C1 401814843 346618986 /nfs/dbraw/zinc/61/89/86/346618986.db2.gz AWAFRCVBWCTOEU-YUMQZZPRSA-N 1 0 141.214 0.939 10 30 ACEERO C=CC[NH2+][C@H]1CO[C@H](C)C1 401814840 346618994 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C[C@](C#N)(C1CC1)N1CC(C[NH3+])C1 409441544 346707075 /nfs/dbraw/zinc/70/70/75/346707075.db2.gz PNKSGCCOOLIISN-JTQLQIEISA-N 1 0 179.267 0.569 10 30 ACEERO N#C[C@@H](c1ccccn1)N1CC([NH3+])C1 409442013 346707439 /nfs/dbraw/zinc/70/74/39/346707439.db2.gz SHFLAQNUWGTTJM-JTQLQIEISA-N 1 0 188.234 0.289 10 30 ACEERO N#C[C@@H](C1CC1)N1CC(C[NH3+])C1 409442362 346707456 /nfs/dbraw/zinc/70/74/56/346707456.db2.gz UZTQWAYSABLXLY-VIFPVBQESA-N 1 0 165.240 0.179 10 30 ACEERO N#C[C@@H](NC1C[NH2+]C1)c1cccnc1 409442280 346707485 /nfs/dbraw/zinc/70/74/85/346707485.db2.gz UNFRLIRFZXTRJE-SNVBAGLBSA-N 1 0 188.234 0.208 10 30 ACEERO N#C[C@H](NC1C[NH2+]C1)c1cccs1 409442260 346707539 /nfs/dbraw/zinc/70/75/39/346707539.db2.gz ULZVWPSSIXHKST-QMMMGPOBSA-N 1 0 193.275 0.874 10 30 ACEERO CC(C)[C@@H](C#N)N1CC(C[NH3+])C1 409442345 346707564 /nfs/dbraw/zinc/70/75/64/346707564.db2.gz UUPAAFLLJHMGPE-SECBINFHSA-N 1 0 167.256 0.425 10 30 ACEERO C[NH2+]C1CN([C@@](C)(C#N)C(C)C)C1 409442120 346707589 /nfs/dbraw/zinc/70/75/89/346707589.db2.gz SZCVYBVIOFOHHX-JTQLQIEISA-N 1 0 181.283 0.828 10 30 ACEERO N#C[C@@H](NC1C[NH2+]C1)c1cccs1 409442258 346707591 /nfs/dbraw/zinc/70/75/91/346707591.db2.gz ULZVWPSSIXHKST-MRVPVSSYSA-N 1 0 193.275 0.874 10 30 ACEERO C[NH2+]C1CN([C@](C)(C#N)C2CC2)C1 409442274 346707595 /nfs/dbraw/zinc/70/75/95/346707595.db2.gz UMJFZSDPZWBVRX-SNVBAGLBSA-N 1 0 179.267 0.582 10 30 ACEERO N#C[C@H](NC1C[NH2+]C1)c1cccnc1 409442277 346707642 /nfs/dbraw/zinc/70/76/42/346707642.db2.gz UNFRLIRFZXTRJE-JTQLQIEISA-N 1 0 188.234 0.208 10 30 ACEERO C[NH2+]C1CN([C@@](C)(C#N)C2CC2)C1 409442272 346707691 /nfs/dbraw/zinc/70/76/91/346707691.db2.gz UMJFZSDPZWBVRX-JTQLQIEISA-N 1 0 179.267 0.582 10 30 ACEERO N#C[C@H](c1ccccn1)N1CC([NH3+])C1 409442015 346707729 /nfs/dbraw/zinc/70/77/29/346707729.db2.gz SHFLAQNUWGTTJM-SNVBAGLBSA-N 1 0 188.234 0.289 10 30 ACEERO N#C[C@H](C1CC1)N1CC(C[NH3+])C1 409442361 346707750 /nfs/dbraw/zinc/70/77/50/346707750.db2.gz UZTQWAYSABLXLY-SECBINFHSA-N 1 0 165.240 0.179 10 30 ACEERO C[NH2+]C1CN([C@](C)(C#N)C(C)C)C1 409442124 346707763 /nfs/dbraw/zinc/70/77/63/346707763.db2.gz SZCVYBVIOFOHHX-SNVBAGLBSA-N 1 0 181.283 0.828 10 30 ACEERO CC(C)[C@H](C#N)N1CC(C[NH3+])C1 409442346 346707782 /nfs/dbraw/zinc/70/77/82/346707782.db2.gz UUPAAFLLJHMGPE-VIFPVBQESA-N 1 0 167.256 0.425 10 30 ACEERO N#C[C@H](NC1C[NH2+]C1)c1ccco1 409442610 346708094 /nfs/dbraw/zinc/70/80/94/346708094.db2.gz YAPBHLBBGYVCGG-QMMMGPOBSA-N 1 0 177.207 0.406 10 30 ACEERO N#C[C@@H](c1ccncc1)N1CC([NH3+])C1 409442597 346708133 /nfs/dbraw/zinc/70/81/33/346708133.db2.gz XVKOIJVNSWOJHE-JTQLQIEISA-N 1 0 188.234 0.289 10 30 ACEERO N#C[C@H](c1ccncc1)N1CC([NH3+])C1 409442598 346708360 /nfs/dbraw/zinc/70/83/60/346708360.db2.gz XVKOIJVNSWOJHE-SNVBAGLBSA-N 1 0 188.234 0.289 10 30 ACEERO [NH3+]CCC1(CCS)N=N1 409443266 346708536 /nfs/dbraw/zinc/70/85/36/346708536.db2.gz KBXBSCWRMSPGEQ-UHFFFAOYSA-N 1 0 145.231 0.817 10 30 ACEERO N#C[C@@H](NC1C[NH2+]C1)c1ccco1 409442609 346708558 /nfs/dbraw/zinc/70/85/58/346708558.db2.gz YAPBHLBBGYVCGG-MRVPVSSYSA-N 1 0 177.207 0.406 10 30 ACEERO C[NH2+]Cc1cnn(CC#N)c1 575454521 346715456 /nfs/dbraw/zinc/71/54/56/346715456.db2.gz LBAVDJKOKZDALU-UHFFFAOYSA-N 1 0 150.185 0.126 10 30 ACEERO N#CCCC1(F)C[NH2+]C1 575623159 346716413 /nfs/dbraw/zinc/71/64/13/346716413.db2.gz JXOSJNZBJIFWBH-UHFFFAOYSA-N 1 0 128.150 0.602 10 30 ACEERO N#CC[C@@H](F)C[NH3+] 575623167 346716423 /nfs/dbraw/zinc/71/64/23/346716423.db2.gz LWNDETMEDMCPGY-SCSAIBSYSA-N 1 0 102.112 0.197 10 30 ACEERO N#CCC[C@H](F)C[NH3+] 575623165 346716523 /nfs/dbraw/zinc/71/65/23/346716523.db2.gz LPKORHQCJDTUHJ-YFKPBYRVSA-N 1 0 116.139 0.587 10 30 ACEERO N#CC[C@H](F)C[NH3+] 575623166 346716842 /nfs/dbraw/zinc/71/68/42/346716842.db2.gz LWNDETMEDMCPGY-BYPYZUCNSA-N 1 0 102.112 0.197 10 30 ACEERO N#CCC[C@@H](F)C[NH3+] 575623164 346716861 /nfs/dbraw/zinc/71/68/61/346716861.db2.gz LPKORHQCJDTUHJ-RXMQYKEDSA-N 1 0 116.139 0.587 10 30 ACEERO C=C(C)Cn1cc(CC[NH3+])cn1 575623376 346717328 /nfs/dbraw/zinc/71/73/28/346717328.db2.gz NJRWWUUIHWMNAH-UHFFFAOYSA-N 1 0 165.240 0.960 10 30 ACEERO N#CCn1cc(CCC[NH3+])cn1 575623383 346717527 /nfs/dbraw/zinc/71/75/27/346717527.db2.gz NOUUOZGCGINIDS-UHFFFAOYSA-N 1 0 164.212 0.298 10 30 ACEERO C=CCCn1cc(CC[NH3+])cn1 575623430 346718008 /nfs/dbraw/zinc/71/80/08/346718008.db2.gz QNDDROFXRKOASV-UHFFFAOYSA-N 1 0 165.240 0.960 10 30 ACEERO C[C@H]([NH3+])c1cnn(CCC#N)c1 575623490 346718120 /nfs/dbraw/zinc/71/81/20/346718120.db2.gz VCOPWBCEXXMCOJ-ZETCQYMHSA-N 1 0 164.212 0.816 10 30 ACEERO N#CCn1cc(C2CC[NH2+]CC2)cn1 575623552 346718254 /nfs/dbraw/zinc/71/82/54/346718254.db2.gz ZMRWIFOHBRYHCN-UHFFFAOYSA-N 1 0 190.250 0.874 10 30 ACEERO C[NH2+]CCCc1cnn(CC#N)c1 575623530 346718275 /nfs/dbraw/zinc/71/82/75/346718275.db2.gz XSPSZGKBJNAFAS-UHFFFAOYSA-N 1 0 178.239 0.559 10 30 ACEERO C[C@@H]([NH3+])c1cnn(CCC#N)c1 575623489 346718294 /nfs/dbraw/zinc/71/82/94/346718294.db2.gz VCOPWBCEXXMCOJ-SSDOTTSWSA-N 1 0 164.212 0.816 10 30 ACEERO C=C(CCC[NH2+]C)C(=O)OC 584607035 346723419 /nfs/dbraw/zinc/72/34/19/346723419.db2.gz SHNUWCOTOAHOBS-UHFFFAOYSA-N 1 0 157.213 0.715 10 30 ACEERO CC(C)[C@H]([NH3+])COCCC#N 584610774 346727694 /nfs/dbraw/zinc/72/76/94/346727694.db2.gz ILIAQXCPACVCPZ-MRVPVSSYSA-N 1 0 156.229 0.900 10 30 ACEERO CC[NH2+]CCc1cncc(C#N)n1 584628172 346733134 /nfs/dbraw/zinc/73/31/34/346733134.db2.gz BJDMZSZNWNJAQW-UHFFFAOYSA-N 1 0 176.223 0.500 10 30 ACEERO CC(=O)C(=CNCC[NH+](C)C)C(C)=O 584631446 346735837 /nfs/dbraw/zinc/73/58/37/346735837.db2.gz XOTAWZCNXHHQHW-UHFFFAOYSA-N 1 0 198.266 0.200 10 30 ACEERO C#C[C@@H]1CC[C@H](C(=O)OC)C[NH2+]1 584631744 346735991 /nfs/dbraw/zinc/73/59/91/346735991.db2.gz SCODEOGIHZZRIU-JGVFFNPUSA-N 1 0 167.208 0.161 10 30 ACEERO C#CC1(O)C[C@@H]2CC[C@H](C1)[N@@H+]2C 584632489 346736576 /nfs/dbraw/zinc/73/65/76/346736576.db2.gz TVAPGJVXRITJSI-ULKQDVFKSA-N 1 0 165.236 0.607 10 30 ACEERO CCN(CC)C(=O)C[n+]1ccccc1 584642664 346739806 /nfs/dbraw/zinc/73/98/06/346739806.db2.gz GCRISOGBAHHNHG-UHFFFAOYSA-N 1 0 193.270 0.843 10 30 ACEERO COc1ccc(NC(=[NH2+])SC)cc1 584650193 346742432 /nfs/dbraw/zinc/74/24/32/346742432.db2.gz NRYPOOJTZKVVOD-UHFFFAOYSA-N 1 0 197.283 0.866 10 30 ACEERO CN(C)C=[NH+]c1cnc(=S)[nH]c1 584658273 346745502 /nfs/dbraw/zinc/74/55/02/346745502.db2.gz STEOMFRDWNYKDS-BJMVGYQFSA-N 1 0 182.252 0.987 10 30 ACEERO CC#CC[C@H](F)C[NH3+] 585142288 346753399 /nfs/dbraw/zinc/75/33/99/346753399.db2.gz VMXHYPHPGODJQD-LURJTMIESA-N 1 0 115.151 0.697 10 30 ACEERO CC#CCC1(F)C[NH2+]C1 585142277 346753483 /nfs/dbraw/zinc/75/34/83/346753483.db2.gz UBRSUOIZFMJGSR-UHFFFAOYSA-N 1 0 127.162 0.711 10 30 ACEERO CC#CC[C@H](F)C[NH2+]C 585142131 346753572 /nfs/dbraw/zinc/75/35/72/346753572.db2.gz FCWLDCMKHFEAGS-ZETCQYMHSA-N 1 0 129.178 0.957 10 30 ACEERO CC#CC[C@@H](F)C[NH3+] 585142290 346753579 /nfs/dbraw/zinc/75/35/79/346753579.db2.gz VMXHYPHPGODJQD-ZCFIWIBFSA-N 1 0 115.151 0.697 10 30 ACEERO CC#CC[C@@H](F)C[NH2+]C 585142128 346753592 /nfs/dbraw/zinc/75/35/92/346753592.db2.gz FCWLDCMKHFEAGS-SSDOTTSWSA-N 1 0 129.178 0.957 10 30 ACEERO C#CC[C@@H](F)C[NH2+]C 585142256 346753747 /nfs/dbraw/zinc/75/37/47/346753747.db2.gz RYHSRBAFGZPXFN-ZCFIWIBFSA-N 1 0 115.151 0.567 10 30 ACEERO C#CCC[C@@H](F)C[NH2+]C 585142641 346754166 /nfs/dbraw/zinc/75/41/66/346754166.db2.gz RESPUUIJSGWAAO-SSDOTTSWSA-N 1 0 129.178 0.957 10 30 ACEERO C#CCC[C@H](F)C[NH2+]C 585142642 346754203 /nfs/dbraw/zinc/75/42/03/346754203.db2.gz RESPUUIJSGWAAO-ZETCQYMHSA-N 1 0 129.178 0.957 10 30 ACEERO CC#CCn1cc([C@H](C)[NH3+])cn1 585142932 346754557 /nfs/dbraw/zinc/75/45/57/346754557.db2.gz NYPQRAGBZBAVKN-QMMMGPOBSA-N 1 0 163.224 0.926 10 30 ACEERO [NH3+]CC#Cc1cnn(-c2ccccn2)c1 585142739 346754597 /nfs/dbraw/zinc/75/45/97/346754597.db2.gz PRMKZUYRXKIPDT-UHFFFAOYSA-N 1 0 198.229 0.578 10 30 ACEERO C#CCCCn1cc(C#CC[NH3+])cn1 585142815 346754609 /nfs/dbraw/zinc/75/46/09/346754609.db2.gz BVWHLRWNDHAHEB-UHFFFAOYSA-N 1 0 187.246 0.607 10 30 ACEERO C=CCn1cc(C#CC[NH3+])cn1 585142947 346754617 /nfs/dbraw/zinc/75/46/17/346754617.db2.gz PJXFTYYNCFWNJC-UHFFFAOYSA-N 1 0 161.208 0.379 10 30 ACEERO N#CCCn1cc(C#CC[NH3+])cn1 585142861 346754659 /nfs/dbraw/zinc/75/46/59/346754659.db2.gz GAOMADNTENLZEA-UHFFFAOYSA-N 1 0 174.207 0.107 10 30 ACEERO CCCCn1cc(C#CC[NH3+])cn1 585142819 346754665 /nfs/dbraw/zinc/75/46/65/346754665.db2.gz GYTGCTDYOBJJKR-UHFFFAOYSA-N 1 0 177.251 0.993 10 30 ACEERO [NH3+]CC#Cc1cnn(CC2CCC2)c1 585142807 346754698 /nfs/dbraw/zinc/75/46/98/346754698.db2.gz BTUUZKNSLCYDPB-UHFFFAOYSA-N 1 0 189.262 0.993 10 30 ACEERO [NH3+]CC#Cc1cnn([C@@H]2CCOC2)c1 585142910 346754793 /nfs/dbraw/zinc/75/47/93/346754793.db2.gz IHWZLGPHJSGAEJ-SNVBAGLBSA-N 1 0 191.234 0.155 10 30 ACEERO [NH3+]CC#Cc1cnn(CC(F)F)c1 585142792 346754813 /nfs/dbraw/zinc/75/48/13/346754813.db2.gz YDKLJOXVMNZPQU-UHFFFAOYSA-N 1 0 185.177 0.458 10 30 ACEERO CC(C)Cn1cc(C#CC[NH3+])cn1 585142867 346754819 /nfs/dbraw/zinc/75/48/19/346754819.db2.gz JRAYFTATNNUQCU-UHFFFAOYSA-N 1 0 177.251 0.849 10 30 ACEERO CCOCCn1cc(C#CC[NH3+])cn1 585142931 346754827 /nfs/dbraw/zinc/75/48/27/346754827.db2.gz JVMILQMNKKDWLW-UHFFFAOYSA-N 1 0 193.250 0.230 10 30 ACEERO C=CCCn1cc(C#CC[NH3+])cn1 585142899 346754876 /nfs/dbraw/zinc/75/48/76/346754876.db2.gz HUTHXSDSSYZLCX-UHFFFAOYSA-N 1 0 175.235 0.769 10 30 ACEERO CC#CCn1cc([C@@H](C)[NH3+])cn1 585142930 346754933 /nfs/dbraw/zinc/75/49/33/346754933.db2.gz NYPQRAGBZBAVKN-MRVPVSSYSA-N 1 0 163.224 0.926 10 30 ACEERO [NH3+]CC#Cc1cnn([C@H]2CCOC2)c1 585142907 346755003 /nfs/dbraw/zinc/75/50/03/346755003.db2.gz IHWZLGPHJSGAEJ-JTQLQIEISA-N 1 0 191.234 0.155 10 30 ACEERO C=C(C)Cn1cc(C#CC[NH3+])cn1 585142911 346755038 /nfs/dbraw/zinc/75/50/38/346755038.db2.gz IVHHRCZULSQYSK-UHFFFAOYSA-N 1 0 175.235 0.769 10 30 ACEERO [NH3+]CC#Cc1cnn(C(F)F)c1 585142806 346755043 /nfs/dbraw/zinc/75/50/43/346755043.db2.gz ZKLWQHYIIVODDC-UHFFFAOYSA-N 1 0 171.150 0.588 10 30 ACEERO C#CCCn1cc(CC[NH3+])cn1 585142966 346755264 /nfs/dbraw/zinc/75/52/64/346755264.db2.gz KUWRWEKMJBKFGO-UHFFFAOYSA-N 1 0 163.224 0.408 10 30 ACEERO [NH3+]Cc1ncc(C#CC2CC2)cn1 585143571 346755775 /nfs/dbraw/zinc/75/57/75/346755775.db2.gz CDXAPWPSCKHWBD-UHFFFAOYSA-N 1 0 173.219 0.697 10 30 ACEERO [NH3+]Cc1ccc(C#CCCO)nc1 585144063 346757106 /nfs/dbraw/zinc/75/71/06/346757106.db2.gz BJHPPZHBDALKBL-UHFFFAOYSA-N 1 0 176.219 0.274 10 30 ACEERO C[C@@H](O)C#Cc1ccc(C[NH3+])cn1 585143997 346757176 /nfs/dbraw/zinc/75/71/76/346757176.db2.gz YCKZNQXYQMMSKR-MRVPVSSYSA-N 1 0 176.219 0.273 10 30 ACEERO Nc1cc[nH+]c(C#CCCO)c1 585144053 346757179 /nfs/dbraw/zinc/75/71/79/346757179.db2.gz AQCNCBSZXOJBEL-UHFFFAOYSA-N 1 0 162.192 0.398 10 30 ACEERO C[C@H](O)C#Cc1ccc(C[NH3+])cn1 585143998 346757184 /nfs/dbraw/zinc/75/71/84/346757184.db2.gz YCKZNQXYQMMSKR-QMMMGPOBSA-N 1 0 176.219 0.273 10 30 ACEERO [NH3+]Cc1ccc(C#CCCO)cc1 585144411 346757714 /nfs/dbraw/zinc/75/77/14/346757714.db2.gz NMFDTADBJCZBNN-UHFFFAOYSA-N 1 0 175.231 0.879 10 30 ACEERO [NH3+]Cc1cccc(C#CCCO)c1 585144399 346757979 /nfs/dbraw/zinc/75/79/79/346757979.db2.gz NAVJOMCCDPJGMD-UHFFFAOYSA-N 1 0 175.231 0.879 10 30 ACEERO [NH3+]Cc1ccnc(C#CCCO)c1 585144570 346758416 /nfs/dbraw/zinc/75/84/16/346758416.db2.gz SYWASJHQZCXODO-UHFFFAOYSA-N 1 0 176.219 0.274 10 30 ACEERO [NH3+]Cc1cccc(C#CCCO)n1 585144631 346758409 /nfs/dbraw/zinc/75/84/09/346758409.db2.gz WELWKZQGXKAQHE-UHFFFAOYSA-N 1 0 176.219 0.274 10 30 ACEERO [NH3+]CC#Cc1ccc(C2CC2)nn1 585144842 346758853 /nfs/dbraw/zinc/75/88/53/346758853.db2.gz JBMHAOIMQFFZOX-UHFFFAOYSA-N 1 0 173.219 0.664 10 30 ACEERO Cc1cc(C#CC[NH3+])ncn1 585144835 346758891 /nfs/dbraw/zinc/75/88/91/346758891.db2.gz IOGSTRBJLSYQIC-UHFFFAOYSA-N 1 0 147.181 0.095 10 30 ACEERO [NH3+]CC#Cc1ccc(C=O)cn1 585144790 346758895 /nfs/dbraw/zinc/75/88/95/346758895.db2.gz FVZHBZJLISZGRA-UHFFFAOYSA-N 1 0 160.176 0.204 10 30 ACEERO CC(C)(O)C#Cc1cnc(C[NH3+])nc1 585144768 346758904 /nfs/dbraw/zinc/75/89/04/346758904.db2.gz CWGPPZGWAAXVEN-UHFFFAOYSA-N 1 0 191.234 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527532524 352165367 /nfs/dbraw/zinc/16/53/67/352165367.db2.gz IYTLCCVIBGNRNY-PSASIEDQSA-N 1 0 180.251 0.915 10 30 ACEERO N#C[C@@H]1CC[C@H]([NH2+]CC2COC2)C1 527532531 352165374 /nfs/dbraw/zinc/16/53/74/352165374.db2.gz IYTLCCVIBGNRNY-SCZZXKLOSA-N 1 0 180.251 0.915 10 30 ACEERO C=C(C)[C@H](O)[C@@H]1C[NH2+]CC1(F)F 575458817 352238480 /nfs/dbraw/zinc/23/84/80/352238480.db2.gz AUBFUTFRZVHPOH-BQBZGAKWSA-N 1 0 177.194 0.778 10 30 ACEERO C#C[C@]1(O)CCCC[C@@H]1[NH3+] 536553490 352188802 /nfs/dbraw/zinc/18/88/02/352188802.db2.gz UCMKYQIQWPKNEJ-YUMQZZPRSA-N 1 0 139.198 0.252 10 30 ACEERO C/[N+](O)=C/c1cccnc1 575346399 352197745 /nfs/dbraw/zinc/19/77/45/352197745.db2.gz IUXLGVOKWVEQGL-UHFFFAOYSA-N 1 0 137.162 0.532 10 30 ACEERO N=[N+]=CC(=O)C#Cc1ccccc1 575416467 352198433 /nfs/dbraw/zinc/19/84/33/352198433.db2.gz APMGWBWIUZNYOJ-UHFFFAOYSA-N 1 0 171.179 0.917 10 30 ACEERO C/[N+](O)=C/c1ccncc1 575410068 352198449 /nfs/dbraw/zinc/19/84/49/352198449.db2.gz IRSQVRCCXGFILM-TWGQIWQCSA-N 1 0 137.162 0.532 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575463005 352254683 /nfs/dbraw/zinc/25/46/83/352254683.db2.gz ZCYROTSTSYFJQO-DTWKUNHWSA-N 1 0 153.225 0.664 10 30 ACEERO C=C[C@H](O)C1CC([NH3+])C1 575463512 352255060 /nfs/dbraw/zinc/25/50/60/352255060.db2.gz RQXQYMVZCMHULI-AHXFUIDQSA-N 1 0 127.187 0.271 10 30 ACEERO C#CC[C@H](O)[C@@]1(C)CCC[C@H]1[NH3+] 575463528 352255067 /nfs/dbraw/zinc/25/50/67/352255067.db2.gz UEVBIEHQZTYVGD-UTLUCORTSA-N 1 0 167.252 0.888 10 30 ACEERO C#CC[C@H](O)[C@@]1(C)CCC[C@@H]1[NH3+] 575463520 352255068 /nfs/dbraw/zinc/25/50/68/352255068.db2.gz UEVBIEHQZTYVGD-GUBZILKMSA-N 1 0 167.252 0.888 10 30 ACEERO C#CC[C@H](O)[C@]1(C)CCC[C@@H]1[NH3+] 575463527 352255072 /nfs/dbraw/zinc/25/50/72/352255072.db2.gz UEVBIEHQZTYVGD-LPEHRKFASA-N 1 0 167.252 0.888 10 30 ACEERO C#CC[C@H](O)[C@]1(C)CCC[C@H]1[NH3+] 575463526 352255152 /nfs/dbraw/zinc/25/51/52/352255152.db2.gz UEVBIEHQZTYVGD-KXUCPTDWSA-N 1 0 167.252 0.888 10 30 ACEERO C=C1CN(C(=O)[C@H]2CCC[C@H]2[NH3+])C1 575463522 352255160 /nfs/dbraw/zinc/25/51/60/352255160.db2.gz AZWYONQSNICIKJ-DTWKUNHWSA-N 1 0 180.251 0.512 10 30 ACEERO C=C[C@@H](O)C1CC([NH3+])C1 575463513 352255217 /nfs/dbraw/zinc/25/52/17/352255217.db2.gz RQXQYMVZCMHULI-KPGICGJXSA-N 1 0 127.187 0.271 10 30 ACEERO CC#CC[C@@H](O)C(C)(C)[NH3+] 575463742 352255936 /nfs/dbraw/zinc/25/59/36/352255936.db2.gz XOGZLXLOUGZIKC-SSDOTTSWSA-N 1 0 141.214 0.498 10 30 ACEERO CC#CC[C@H](O)C(C)(C)[NH3+] 575463743 352256177 /nfs/dbraw/zinc/25/61/77/352256177.db2.gz XOGZLXLOUGZIKC-ZETCQYMHSA-N 1 0 141.214 0.498 10 30 ACEERO C#C[C@H](O)C[C@@H]1CCCC[NH2+]1 575464039 352256721 /nfs/dbraw/zinc/25/67/21/352256721.db2.gz YRVGREMGJQPNPF-IUCAKERBSA-N 1 0 153.225 0.513 10 30 ACEERO C#CCCN1C[C@@H]([NH3+])C[C@H]1C 575464006 352256746 /nfs/dbraw/zinc/25/67/46/352256746.db2.gz WJCTZAZKTRRRES-BDAKNGLRSA-N 1 0 152.241 0.431 10 30 ACEERO N#Cc1cnn(CC2CC([NH3+])C2)c1 575464004 352256777 /nfs/dbraw/zinc/25/67/77/352256777.db2.gz VVHMGECVVATVES-UHFFFAOYSA-N 1 0 176.223 0.492 10 30 ACEERO C#C[C@@H](O)C[C@H]1CCCC[NH2+]1 575464040 352256778 /nfs/dbraw/zinc/25/67/78/352256778.db2.gz YRVGREMGJQPNPF-RKDXNWHRSA-N 1 0 153.225 0.513 10 30 ACEERO C#CCCN1C[C@@H]([NH3+])C[C@@H]1C 575464011 352256834 /nfs/dbraw/zinc/25/68/34/352256834.db2.gz WJCTZAZKTRRRES-IUCAKERBSA-N 1 0 152.241 0.431 10 30 ACEERO C#CCCN1C[C@H]([NH3+])C[C@@H]1C 575464010 352256901 /nfs/dbraw/zinc/25/69/01/352256901.db2.gz WJCTZAZKTRRRES-DTWKUNHWSA-N 1 0 152.241 0.431 10 30 ACEERO C#C[C@@H](O)C[C@@H]1CCCC[NH2+]1 575464038 352256949 /nfs/dbraw/zinc/25/69/49/352256949.db2.gz YRVGREMGJQPNPF-DTWKUNHWSA-N 1 0 153.225 0.513 10 30 ACEERO C#CCCN1C[C@H]([NH3+])C[C@H]1C 575464012 352256968 /nfs/dbraw/zinc/25/69/68/352256968.db2.gz WJCTZAZKTRRRES-RKDXNWHRSA-N 1 0 152.241 0.431 10 30 ACEERO C#C[C@H](O)C[C@H]1CCCC[NH2+]1 575464037 352256981 /nfs/dbraw/zinc/25/69/81/352256981.db2.gz YRVGREMGJQPNPF-BDAKNGLRSA-N 1 0 153.225 0.513 10 30 ACEERO C#C[C@H](O)[C@@H]1CC[C@H]2CC[NH2+][C@H]2C1 575464102 352257401 /nfs/dbraw/zinc/25/74/01/352257401.db2.gz VIROEMAGTZWTDJ-VLEAKVRGSA-N 1 0 179.263 0.759 10 30 ACEERO C#C[C@H](O)[C@@H]1CC[C@@H]2CC[NH2+][C@@H]2C1 575464101 352257503 /nfs/dbraw/zinc/25/75/03/352257503.db2.gz VIROEMAGTZWTDJ-DBIOUOCHSA-N 1 0 179.263 0.759 10 30 ACEERO C#C[C@H](O)[C@@H]1CC[C@H]2CC[NH2+][C@@H]2C1 575464105 352257510 /nfs/dbraw/zinc/25/75/10/352257510.db2.gz VIROEMAGTZWTDJ-ZDCRXTMVSA-N 1 0 179.263 0.759 10 30 ACEERO C=CC[C@@H](O)C12CC(C[NH2+]1)C2 575464240 352258307 /nfs/dbraw/zinc/25/83/07/352258307.db2.gz USOXXUOWGSUDIM-QJAFJHJLSA-N 1 0 153.225 0.675 10 30 ACEERO C=C1CCN(C[C@H]2CSCC[NH2+]2)C1 575464324 352258339 /nfs/dbraw/zinc/25/83/39/352258339.db2.gz TWVYNGXXMTVBQW-JTQLQIEISA-N 1 0 198.335 0.953 10 30 ACEERO C=CC[C@@H](O)C1(C)C[NH2+]C1 575464225 352258398 /nfs/dbraw/zinc/25/83/98/352258398.db2.gz COLIADPGKOYBBW-SSDOTTSWSA-N 1 0 141.214 0.533 10 30 ACEERO C=CC[C@H](O)C12CC(C[NH2+]1)C2 575464239 352258401 /nfs/dbraw/zinc/25/84/01/352258401.db2.gz USOXXUOWGSUDIM-MGURRDGZSA-N 1 0 153.225 0.675 10 30 ACEERO C=C1CCN(C[C@@H]2CSCC[NH2+]2)C1 575464328 352258429 /nfs/dbraw/zinc/25/84/29/352258429.db2.gz TWVYNGXXMTVBQW-SNVBAGLBSA-N 1 0 198.335 0.953 10 30 ACEERO Cc1nc(C#N)n(CC[NH3+])c1C 575464371 352258443 /nfs/dbraw/zinc/25/84/43/352258443.db2.gz OQTQCCCSUOGUMY-UHFFFAOYSA-N 1 0 164.212 0.330 10 30 ACEERO C=C(Cl)C[C@H]([NH3+])CO 575464509 352259138 /nfs/dbraw/zinc/25/91/38/352259138.db2.gz KYLWMWCZQPSASF-YFKPBYRVSA-N 1 0 135.594 0.449 10 30 ACEERO C=C(Cl)C[C@@H]([NH3+])CO 575464501 352259194 /nfs/dbraw/zinc/25/91/94/352259194.db2.gz KYLWMWCZQPSASF-RXMQYKEDSA-N 1 0 135.594 0.449 10 30 ACEERO C#CC[C@H]([NH3+])[C@@H](O)C(C)C 575464660 352259298 /nfs/dbraw/zinc/25/92/98/352259298.db2.gz MLYKNIWNTMETBI-YUMQZZPRSA-N 1 0 141.214 0.354 10 30 ACEERO C#CC[C@H]([NH3+])[C@H](O)C(C)C 575464657 352259592 /nfs/dbraw/zinc/25/95/92/352259592.db2.gz MLYKNIWNTMETBI-JGVFFNPUSA-N 1 0 141.214 0.354 10 30 ACEERO C#CC[C@@H]([NH3+])[C@@H](O)C(C)C 575464659 352259779 /nfs/dbraw/zinc/25/97/79/352259779.db2.gz MLYKNIWNTMETBI-SFYZADRCSA-N 1 0 141.214 0.354 10 30 ACEERO C#CC[C@@H]([NH3+])[C@H](O)C(C)C 575464656 352259805 /nfs/dbraw/zinc/25/98/05/352259805.db2.gz MLYKNIWNTMETBI-HTQZYQBOSA-N 1 0 141.214 0.354 10 30 ACEERO C=CCC(=O)C1CC([NH3+])C1 575465162 352261667 /nfs/dbraw/zinc/26/16/67/352261667.db2.gz YWPUBZRABCPPDZ-UHFFFAOYSA-N 1 0 139.198 0.869 10 30 ACEERO C[NH2+]CCC#Cc1nccn1C 575465179 352261696 /nfs/dbraw/zinc/26/16/96/352261696.db2.gz HHFXXXCYLCCFNL-UHFFFAOYSA-N 1 0 163.224 0.381 10 30 ACEERO [NH3+]CC#Cc1c(F)cncc1F 575465074 352261718 /nfs/dbraw/zinc/26/17/18/352261718.db2.gz BIKWUTNFUQLRRX-UHFFFAOYSA-N 1 0 168.146 0.670 10 30 ACEERO C=C[C@@H](C)[NH2+][C@@H]1CNOC1 575465307 352262161 /nfs/dbraw/zinc/26/21/61/352262161.db2.gz VVCKGHUQJRHDHI-RNFRBKRXSA-N 1 0 142.202 0.054 10 30 ACEERO C=C[C@@H](C)[NH2+][C@H]1CNOC1 575465308 352262224 /nfs/dbraw/zinc/26/22/24/352262224.db2.gz VVCKGHUQJRHDHI-RQJHMYQMSA-N 1 0 142.202 0.054 10 30 ACEERO C=C1CCCN(CC2C[NH2+]C2)C1 575465233 352262256 /nfs/dbraw/zinc/26/22/56/352262256.db2.gz AHGIPJRAHVCGTK-UHFFFAOYSA-N 1 0 166.268 0.858 10 30 ACEERO C=C[C@H](C)[NH2+][C@@H]1CNOC1 575465306 352262299 /nfs/dbraw/zinc/26/22/99/352262299.db2.gz VVCKGHUQJRHDHI-NKWVEPMBSA-N 1 0 142.202 0.054 10 30 ACEERO C#CCC[C@@H](O)[C@H](C)[NH3+] 575465242 352262329 /nfs/dbraw/zinc/26/23/29/352262329.db2.gz LHBHISAJDZUGSR-NKWVEPMBSA-N 1 0 127.187 0.108 10 30 ACEERO C=C[C@H](C)[NH2+][C@H]1CNOC1 575465300 352262425 /nfs/dbraw/zinc/26/24/25/352262425.db2.gz VVCKGHUQJRHDHI-BQBZGAKWSA-N 1 0 142.202 0.054 10 30 ACEERO C#CCC[C@H](O)[C@H](C)[NH3+] 575465241 352262436 /nfs/dbraw/zinc/26/24/36/352262436.db2.gz LHBHISAJDZUGSR-BQBZGAKWSA-N 1 0 127.187 0.108 10 30 ACEERO C[NH2+]CC#Cc1cnn(C)c1Cl 575465390 352262745 /nfs/dbraw/zinc/26/27/45/352262745.db2.gz IAGNXERHTGWPLJ-UHFFFAOYSA-N 1 0 183.642 0.644 10 30 ACEERO CC#CC[C@@](C)(O)C[NH3+] 575465517 352262752 /nfs/dbraw/zinc/26/27/52/352262752.db2.gz NTDYFAILKXGOQF-SSDOTTSWSA-N 1 0 127.187 0.110 10 30 ACEERO C=C[C@H]([NH3+])[C@@H]1C[C@H]1OC 575465440 352262838 /nfs/dbraw/zinc/26/28/38/352262838.db2.gz GLMZWOYDKDFFRR-LYFYHCNISA-N 1 0 127.187 0.535 10 30 ACEERO C=C[C@H]([NH3+])[C@H]1C[C@@H]1OC 575465441 352262986 /nfs/dbraw/zinc/26/29/86/352262986.db2.gz GLMZWOYDKDFFRR-VQVTYTSYSA-N 1 0 127.187 0.535 10 30 ACEERO C=C[C@H]([NH3+])[C@H]1C[C@H]1OC 575465438 352263146 /nfs/dbraw/zinc/26/31/46/352263146.db2.gz GLMZWOYDKDFFRR-DSYKOEDSSA-N 1 0 127.187 0.535 10 30 ACEERO [NH2+]=C(NC1CC1)c1ccc[nH]c1=O 575465494 352263278 /nfs/dbraw/zinc/26/32/78/352263278.db2.gz NEXJJETXQHRTOQ-UHFFFAOYSA-N 1 0 177.207 0.655 10 30 ACEERO C=C[C@H]([NH3+])[C@@H]1C[C@@H]1OC 575465436 352263293 /nfs/dbraw/zinc/26/32/93/352263293.db2.gz GLMZWOYDKDFFRR-ACZMJKKPSA-N 1 0 127.187 0.535 10 30 ACEERO CC#CC[C@](C)(O)C[NH3+] 575465536 352263821 /nfs/dbraw/zinc/26/38/21/352263821.db2.gz NTDYFAILKXGOQF-ZETCQYMHSA-N 1 0 127.187 0.110 10 30 ACEERO CC#CC[C@@H](O)C1(C[NH3+])CC1 575465669 352263955 /nfs/dbraw/zinc/26/39/55/352263955.db2.gz KSVPPYALVRILJK-MRVPVSSYSA-N 1 0 153.225 0.500 10 30 ACEERO CC#CC[C@H](O)C1(C[NH3+])CC1 575465670 352264044 /nfs/dbraw/zinc/26/40/44/352264044.db2.gz KSVPPYALVRILJK-QMMMGPOBSA-N 1 0 153.225 0.500 10 30 ACEERO C#CCC[NH2+][C@@H]1CC[C@H]1O 575465703 352264514 /nfs/dbraw/zinc/26/45/14/352264514.db2.gz SRIYGOBOJOGWGN-HTQZYQBOSA-N 1 0 139.198 0.123 10 30 ACEERO C#CC1CC[NH+](CC2C[NH2+]C2)CC1 575465988 352264924 /nfs/dbraw/zinc/26/49/24/352264924.db2.gz WCMSZVALFYCPLL-UHFFFAOYSA-N 1 0 178.279 0.551 10 30 ACEERO N#C[C@@H]1CCCN(C(N)=[NH2+])C1 575465874 352264948 /nfs/dbraw/zinc/26/49/48/352264948.db2.gz APOTZVHSSZEWCA-LURJTMIESA-N 1 0 152.201 0.115 10 30 ACEERO N#C[C@H]1CCCN(C(N)=[NH2+])C1 575465875 352265249 /nfs/dbraw/zinc/26/52/49/352265249.db2.gz APOTZVHSSZEWCA-ZCFIWIBFSA-N 1 0 152.201 0.115 10 30 ACEERO C=C1CN(C[C@H]2[NH2+]CCO[C@H]2C)C1 575465914 352265324 /nfs/dbraw/zinc/26/53/24/352265324.db2.gz GNVQZBLTPAWCIX-VHSXEESVSA-N 1 0 182.267 0.235 10 30 ACEERO C=C1CN(C[C@@H]2[NH2+]CCO[C@@H]2C)C1 575465915 352265404 /nfs/dbraw/zinc/26/54/04/352265404.db2.gz GNVQZBLTPAWCIX-ZJUUUORDSA-N 1 0 182.267 0.235 10 30 ACEERO C=C1CN(C[C@H]2[NH2+]CCO[C@@H]2C)C1 575465912 352265411 /nfs/dbraw/zinc/26/54/11/352265411.db2.gz GNVQZBLTPAWCIX-NXEZZACHSA-N 1 0 182.267 0.235 10 30 ACEERO C=C1CN(C[C@@H]2[NH2+]CCO[C@H]2C)C1 575465913 352265528 /nfs/dbraw/zinc/26/55/28/352265528.db2.gz GNVQZBLTPAWCIX-UWVGGRQHSA-N 1 0 182.267 0.235 10 30 ACEERO COCC#CC[C@]1([NH3+])CCCOC1 575466042 352265900 /nfs/dbraw/zinc/26/59/00/352265900.db2.gz XOZMDRNWOYPFMX-JTQLQIEISA-N 1 0 183.251 0.534 10 30 ACEERO C=C[C@@H](O)CC1([NH3+])CC1 575466026 352266053 /nfs/dbraw/zinc/26/60/53/352266053.db2.gz XLHCDYPRRFSMSF-ZCFIWIBFSA-N 1 0 127.187 0.415 10 30 ACEERO C=C[C@H](O)CC1([NH3+])CC1 575466025 352266089 /nfs/dbraw/zinc/26/60/89/352266089.db2.gz XLHCDYPRRFSMSF-LURJTMIESA-N 1 0 127.187 0.415 10 30 ACEERO COCC#CC[C@@]1([NH3+])CCCOC1 575466046 352266196 /nfs/dbraw/zinc/26/61/96/352266196.db2.gz XOZMDRNWOYPFMX-SNVBAGLBSA-N 1 0 183.251 0.534 10 30 ACEERO C=C[C@H](O)[C@@H]([NH3+])C1CCC1 575466691 352267206 /nfs/dbraw/zinc/26/72/06/352267206.db2.gz PAMALRZQALPERI-YUMQZZPRSA-N 1 0 141.214 0.661 10 30 ACEERO C=C[C@@H](O)[C@H]([NH3+])C1CCC1 575466688 352267268 /nfs/dbraw/zinc/26/72/68/352267268.db2.gz PAMALRZQALPERI-HTQZYQBOSA-N 1 0 141.214 0.661 10 30 ACEERO C=C[C@H](O)[C@H]([NH3+])C1CCC1 575466689 352267306 /nfs/dbraw/zinc/26/73/06/352267306.db2.gz PAMALRZQALPERI-JGVFFNPUSA-N 1 0 141.214 0.661 10 30 ACEERO C=C[C@@H](O)[C@@H]([NH3+])C1CCC1 575466690 352267425 /nfs/dbraw/zinc/26/74/25/352267425.db2.gz PAMALRZQALPERI-SFYZADRCSA-N 1 0 141.214 0.661 10 30 ACEERO O=CCN1CC[C@H](C(F)F)C1 575466842 352268041 /nfs/dbraw/zinc/26/80/41/352268041.db2.gz DPCRGVCRQJIFOA-LURJTMIESA-N 1 0 163.167 0.772 10 30 ACEERO C/C=C/C(=O)[C@@]12C[NH2+]C[C@H]1CCO2 575466719 352268139 /nfs/dbraw/zinc/26/81/39/352268139.db2.gz YAACNXIAZZDICG-QTIBKXMGSA-N 1 0 181.235 0.510 10 30 ACEERO C/C=C/C(=O)[C@]12C[NH2+]C[C@H]1CCO2 575466718 352268221 /nfs/dbraw/zinc/26/82/21/352268221.db2.gz YAACNXIAZZDICG-DWNUIHGBSA-N 1 0 181.235 0.510 10 30 ACEERO C/C=C/C(=O)[C@]12C[NH2+]C[C@@H]1CCO2 575466720 352268299 /nfs/dbraw/zinc/26/82/99/352268299.db2.gz YAACNXIAZZDICG-QZWDGIGVSA-N 1 0 181.235 0.510 10 30 ACEERO CC#CC[C@@H](O)CC[NH3+] 575466726 352268310 /nfs/dbraw/zinc/26/83/10/352268310.db2.gz ZHQPDDVEBFGXPH-SSDOTTSWSA-N 1 0 127.187 0.110 10 30 ACEERO C/C=C/C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2 575466717 352268350 /nfs/dbraw/zinc/26/83/50/352268350.db2.gz YAACNXIAZZDICG-ASJFBNRSSA-N 1 0 181.235 0.510 10 30 ACEERO O=CCN1CC[C@@H](C(F)F)C1 575466846 352268372 /nfs/dbraw/zinc/26/83/72/352268372.db2.gz DPCRGVCRQJIFOA-ZCFIWIBFSA-N 1 0 163.167 0.772 10 30 ACEERO CC#CC[C@H](O)CC[NH3+] 575466727 352268402 /nfs/dbraw/zinc/26/84/02/352268402.db2.gz ZHQPDDVEBFGXPH-ZETCQYMHSA-N 1 0 127.187 0.110 10 30 ACEERO C=CCC(=O)[C@H]1OCC[C@H]1[NH3+] 575466965 352269215 /nfs/dbraw/zinc/26/92/15/352269215.db2.gz ZIRIUCKSTPLYJV-SVRRBLITSA-N 1 0 155.197 0.248 10 30 ACEERO CC(C)([NH3+])c1noc(CS)n1 575467172 352270251 /nfs/dbraw/zinc/27/02/51/352270251.db2.gz REZQMNPOSNSRAT-UHFFFAOYSA-N 1 0 173.241 0.693 10 30 ACEERO C=C[C@@H](F)C1C[NH2+]C1 575467206 352270293 /nfs/dbraw/zinc/27/02/93/352270293.db2.gz AJVZLTASHIPQNM-ZCFIWIBFSA-N 1 0 115.151 0.730 10 30 ACEERO O[C@]1(C#Cc2cscn2)CC[NH2+]C1 575467237 352270298 /nfs/dbraw/zinc/27/02/98/352270298.db2.gz QIIXOISZZBLHSQ-SECBINFHSA-N 1 0 194.259 0.219 10 30 ACEERO O[C@@]1(C#Cc2cscn2)CC[NH2+]C1 575467238 352270323 /nfs/dbraw/zinc/27/03/23/352270323.db2.gz QIIXOISZZBLHSQ-VIFPVBQESA-N 1 0 194.259 0.219 10 30 ACEERO C=C[C@H](F)C1C[NH2+]C1 575467205 352270337 /nfs/dbraw/zinc/27/03/37/352270337.db2.gz AJVZLTASHIPQNM-LURJTMIESA-N 1 0 115.151 0.730 10 30 ACEERO C#CC[NH2+][C@@H]1COC[C@@H]1C 575467476 352271007 /nfs/dbraw/zinc/27/10/07/352271007.db2.gz VEBSERORYXDFKL-JGVFFNPUSA-N 1 0 139.198 0.244 10 30 ACEERO C/[NH+]=C(/NN)C1(OC)CCCC1 575467351 352271042 /nfs/dbraw/zinc/27/10/42/352271042.db2.gz GMQYMYWRUVLUFE-UHFFFAOYSA-N 1 0 171.244 0.437 10 30 ACEERO C#CC[NH2+][C@H]1COC[C@@H]1C 575467478 352271150 /nfs/dbraw/zinc/27/11/50/352271150.db2.gz VEBSERORYXDFKL-YUMQZZPRSA-N 1 0 139.198 0.244 10 30 ACEERO C#CC[NH2+][C@H]1COC[C@H]1C 575467477 352271158 /nfs/dbraw/zinc/27/11/58/352271158.db2.gz VEBSERORYXDFKL-SFYZADRCSA-N 1 0 139.198 0.244 10 30 ACEERO CC1C[NH+](C2(C=O)CCOCC2)C1 575467429 352271175 /nfs/dbraw/zinc/27/11/75/352271175.db2.gz FYRVZUDWFVCYJT-UHFFFAOYSA-N 1 0 183.251 0.686 10 30 ACEERO C#CC[NH2+][C@@H]1COC[C@H]1C 575467475 352271241 /nfs/dbraw/zinc/27/12/41/352271241.db2.gz VEBSERORYXDFKL-HTQZYQBOSA-N 1 0 139.198 0.244 10 30 ACEERO C#C[C@H](C)[NH2+][C@H]1COC[C@H]1C 575484206 352325431 /nfs/dbraw/zinc/32/54/31/352325431.db2.gz XTZWVGSKVTUPJY-VGMNWLOBSA-N 1 0 153.225 0.633 10 30 ACEERO CC#CC[C@@]1([NH3+])CCO[C@@H]1C 575467726 352272575 /nfs/dbraw/zinc/27/25/75/352272575.db2.gz LEIYBQZLBJCJGC-RKDXNWHRSA-N 1 0 153.225 0.906 10 30 ACEERO CC#CC[C@]1([NH3+])CCO[C@@H]1C 575467723 352272660 /nfs/dbraw/zinc/27/26/60/352272660.db2.gz LEIYBQZLBJCJGC-BDAKNGLRSA-N 1 0 153.225 0.906 10 30 ACEERO CC#CC[C@@]1([NH3+])CCO[C@H]1C 575467724 352272743 /nfs/dbraw/zinc/27/27/43/352272743.db2.gz LEIYBQZLBJCJGC-DTWKUNHWSA-N 1 0 153.225 0.906 10 30 ACEERO CC#CC[C@]1([NH3+])CCO[C@H]1C 575467725 352272800 /nfs/dbraw/zinc/27/28/00/352272800.db2.gz LEIYBQZLBJCJGC-IUCAKERBSA-N 1 0 153.225 0.906 10 30 ACEERO F[C@H]1CC[N@H+](CCS)C1 575468094 352273400 /nfs/dbraw/zinc/27/34/00/352273400.db2.gz LVKZTNPZJMQPOF-LURJTMIESA-N 1 0 149.234 0.960 10 30 ACEERO F[C@@H]1CC[N@H+](CCS)C1 575468095 352273446 /nfs/dbraw/zinc/27/34/46/352273446.db2.gz LVKZTNPZJMQPOF-ZCFIWIBFSA-N 1 0 149.234 0.960 10 30 ACEERO C=C[C@H](O)CC1CC[NH2+]CC1 575468173 352274113 /nfs/dbraw/zinc/27/41/13/352274113.db2.gz IUCHIQSZSJMDFQ-VIFPVBQESA-N 1 0 155.241 0.923 10 30 ACEERO C=C(C)[C@@H](O)[C@H]([NH3+])C(C)C 575468259 352274185 /nfs/dbraw/zinc/27/41/85/352274185.db2.gz IPWHTJFAJBSXTR-HTQZYQBOSA-N 1 0 143.230 0.907 10 30 ACEERO C=C[C@@H](O)CC1CC[NH2+]CC1 575468172 352274200 /nfs/dbraw/zinc/27/42/00/352274200.db2.gz IUCHIQSZSJMDFQ-SECBINFHSA-N 1 0 155.241 0.923 10 30 ACEERO C=C(Cl)C[C@H](O)C1C[NH2+]C1 575468262 352274214 /nfs/dbraw/zinc/27/42/14/352274214.db2.gz ISTYXYNJVNQQKY-ZETCQYMHSA-N 1 0 161.632 0.709 10 30 ACEERO C=C(C)[C@H](O)[C@H]([NH3+])C(C)C 575468260 352274380 /nfs/dbraw/zinc/27/43/80/352274380.db2.gz IPWHTJFAJBSXTR-SFYZADRCSA-N 1 0 143.230 0.907 10 30 ACEERO C=C(Cl)C[C@@H](O)C1C[NH2+]C1 575468261 352274471 /nfs/dbraw/zinc/27/44/71/352274471.db2.gz ISTYXYNJVNQQKY-SSDOTTSWSA-N 1 0 161.632 0.709 10 30 ACEERO C#C[C@H](O)[C@H](C)[NH2+]C1CC1 575468639 352275519 /nfs/dbraw/zinc/27/55/19/352275519.db2.gz SOFWAESXBYGSBN-XPUUQOCRSA-N 1 0 139.198 0.121 10 30 ACEERO C#C[C@H](O)[C@@H](C)[NH2+]C1CC1 575468638 352275521 /nfs/dbraw/zinc/27/55/21/352275521.db2.gz SOFWAESXBYGSBN-SVRRBLITSA-N 1 0 139.198 0.121 10 30 ACEERO C#C[C@@H](O)[C@@H](C)[NH2+]C1CC1 575468636 352275547 /nfs/dbraw/zinc/27/55/47/352275547.db2.gz SOFWAESXBYGSBN-HTRCEHHLSA-N 1 0 139.198 0.121 10 30 ACEERO C#CCC(=O)[C@H]1C[NH2+]CC[C@@H]1C 575468555 352275605 /nfs/dbraw/zinc/27/56/05/352275605.db2.gz QSYJYKWYULUDBB-IUCAKERBSA-N 1 0 165.236 0.824 10 30 ACEERO C#C[C@@H](O)[C@H](C)[NH2+]C1CC1 575468637 352275660 /nfs/dbraw/zinc/27/56/60/352275660.db2.gz SOFWAESXBYGSBN-POYBYMJQSA-N 1 0 139.198 0.121 10 30 ACEERO C=C1CCCN(C(=O)C2([NH3+])CC2)C1 575468669 352275709 /nfs/dbraw/zinc/27/57/09/352275709.db2.gz GOGQOQWJPIUPJR-UHFFFAOYSA-N 1 0 180.251 0.656 10 30 ACEERO C#CCC(=O)[C@H]1C[NH2+]CC[C@H]1C 575468552 352275825 /nfs/dbraw/zinc/27/58/25/352275825.db2.gz QSYJYKWYULUDBB-BDAKNGLRSA-N 1 0 165.236 0.824 10 30 ACEERO C#CCC(=O)[C@@H]1C[NH2+]CC[C@H]1C 575468557 352275978 /nfs/dbraw/zinc/27/59/78/352275978.db2.gz QSYJYKWYULUDBB-RKDXNWHRSA-N 1 0 165.236 0.824 10 30 ACEERO C=C(C)[C@H](O)[C@H]1OCC[C@@H]1[NH3+] 575468689 352276290 /nfs/dbraw/zinc/27/62/90/352276290.db2.gz MKDULAQYZWIXQV-FXQIFTODSA-N 1 0 157.213 0.040 10 30 ACEERO C=C(C)[C@H](O)[C@@H]1OCC[C@H]1[NH3+] 575468690 352276421 /nfs/dbraw/zinc/27/64/21/352276421.db2.gz MKDULAQYZWIXQV-GJMOJQLCSA-N 1 0 157.213 0.040 10 30 ACEERO C=C(C)[C@H](O)[C@@H]1OCC[C@@H]1[NH3+] 575468687 352276441 /nfs/dbraw/zinc/27/64/41/352276441.db2.gz MKDULAQYZWIXQV-BIIVOSGPSA-N 1 0 157.213 0.040 10 30 ACEERO C=C(C)[C@H](O)[C@H]1OCC[C@H]1[NH3+] 575468688 352276577 /nfs/dbraw/zinc/27/65/77/352276577.db2.gz MKDULAQYZWIXQV-CSMHCCOUSA-N 1 0 157.213 0.040 10 30 ACEERO C=C(C)[C@H](O)[C@H]1CC[NH2+][C@H]1C 575468979 352277119 /nfs/dbraw/zinc/27/71/19/352277119.db2.gz ILGMUDRIMYUFCE-CIUDSAMLSA-N 1 0 155.241 0.921 10 30 ACEERO C=C(C)[C@H](O)[C@H]1CC[NH2+][C@@H]1C 575468981 352277133 /nfs/dbraw/zinc/27/71/33/352277133.db2.gz ILGMUDRIMYUFCE-VGMNWLOBSA-N 1 0 155.241 0.921 10 30 ACEERO C=C(C)[C@H](O)[C@@H]1CC[NH2+][C@H]1C 575468982 352277311 /nfs/dbraw/zinc/27/73/11/352277311.db2.gz ILGMUDRIMYUFCE-YIZRAAEISA-N 1 0 155.241 0.921 10 30 ACEERO C=C(C)[C@H](O)[C@@H]1CC[NH2+][C@@H]1C 575468980 352277412 /nfs/dbraw/zinc/27/74/12/352277412.db2.gz ILGMUDRIMYUFCE-HLTSFMKQSA-N 1 0 155.241 0.921 10 30 ACEERO C=C[C@H]([NH2+]C)[C@@H]1CCCN1C 575469096 352277738 /nfs/dbraw/zinc/27/77/38/352277738.db2.gz JAGBDKRXENFHRA-IUCAKERBSA-N 1 0 154.257 0.855 10 30 ACEERO N#C[C@@H]1CCCC[C@@H]1[C@H]([NH3+])C(N)=O 575469132 352277848 /nfs/dbraw/zinc/27/78/48/352277848.db2.gz RIBRNNRDEKJVLR-FXQIFTODSA-N 1 0 181.239 0.129 10 30 ACEERO N#C[C@@H]1CCCC[C@H]1[C@H]([NH3+])C(N)=O 575469133 352277920 /nfs/dbraw/zinc/27/79/20/352277920.db2.gz RIBRNNRDEKJVLR-RNJXMRFFSA-N 1 0 181.239 0.129 10 30 ACEERO C=C[C@@H]([NH2+]C)[C@@H]1CCCN1C 575469094 352278010 /nfs/dbraw/zinc/27/80/10/352278010.db2.gz JAGBDKRXENFHRA-BDAKNGLRSA-N 1 0 154.257 0.855 10 30 ACEERO N#C[C@@H]1CCCC[C@@H]1[C@@H]([NH3+])C(N)=O 575469131 352278070 /nfs/dbraw/zinc/27/80/70/352278070.db2.gz RIBRNNRDEKJVLR-BIIVOSGPSA-N 1 0 181.239 0.129 10 30 ACEERO C=C[C@@H]([NH2+]C)[C@H]1CCCN1C 575469097 352278101 /nfs/dbraw/zinc/27/81/01/352278101.db2.gz JAGBDKRXENFHRA-RKDXNWHRSA-N 1 0 154.257 0.855 10 30 ACEERO N#C[C@@H]1CCCC[C@H]1[C@@H]([NH3+])C(N)=O 575469134 352278117 /nfs/dbraw/zinc/27/81/17/352278117.db2.gz RIBRNNRDEKJVLR-XLPZGREQSA-N 1 0 181.239 0.129 10 30 ACEERO C=C[C@H]([NH2+]C)[C@H]1CCCN1C 575469095 352278131 /nfs/dbraw/zinc/27/81/31/352278131.db2.gz JAGBDKRXENFHRA-DTWKUNHWSA-N 1 0 154.257 0.855 10 30 ACEERO C[NH2+]CCC#Cc1ccnn1C 575469202 352278536 /nfs/dbraw/zinc/27/85/36/352278536.db2.gz NXKQAJOTWKPRRJ-UHFFFAOYSA-N 1 0 163.224 0.381 10 30 ACEERO C(#CC1CC[NH2+]CC1)c1cn[nH]n1 575469643 352279235 /nfs/dbraw/zinc/27/92/35/352279235.db2.gz AKWDVZMZAHBIBC-UHFFFAOYSA-N 1 0 176.223 0.156 10 30 ACEERO O=C[C@@H]1CCC[N@@H+]([C@H]2CC[C@@H]2O)C1 575469417 352279287 /nfs/dbraw/zinc/27/92/87/352279287.db2.gz WCNCJICPIWOQQY-UTLUCORTSA-N 1 0 183.251 0.421 10 30 ACEERO O=C[C@@H]1CCC[N@@H+]([C@@H]2CC[C@@H]2O)C1 575469414 352279296 /nfs/dbraw/zinc/27/92/96/352279296.db2.gz WCNCJICPIWOQQY-BBBLOLIVSA-N 1 0 183.251 0.421 10 30 ACEERO CC#CC[C@H](O)C1(C)C[NH2+]C1 575469412 352279329 /nfs/dbraw/zinc/27/93/29/352279329.db2.gz VJGXSIVXZOLDTC-QMMMGPOBSA-N 1 0 153.225 0.370 10 30 ACEERO O=C[C@@H]1CCC[N@@H+]([C@H]2CC[C@H]2O)C1 575469415 352279378 /nfs/dbraw/zinc/27/93/78/352279378.db2.gz WCNCJICPIWOQQY-KXUCPTDWSA-N 1 0 183.251 0.421 10 30 ACEERO O=C[C@@H]1CCC[N@@H+]([C@@H]2CC[C@H]2O)C1 575469416 352279526 /nfs/dbraw/zinc/27/95/26/352279526.db2.gz WCNCJICPIWOQQY-OPRDCNLKSA-N 1 0 183.251 0.421 10 30 ACEERO CC#CC[C@@H](O)C1(C)C[NH2+]C1 575469411 352279621 /nfs/dbraw/zinc/27/96/21/352279621.db2.gz VJGXSIVXZOLDTC-MRVPVSSYSA-N 1 0 153.225 0.370 10 30 ACEERO Cc1c[nH]nc1C#C[C@@H]1CC[NH2+]C1 575469779 352280126 /nfs/dbraw/zinc/28/01/26/352280126.db2.gz UQLRWFSTLNHUQT-SECBINFHSA-N 1 0 175.235 0.679 10 30 ACEERO C(#C[C@H]1CCC[NH2+]C1)c1cn[nH]n1 575469808 352280146 /nfs/dbraw/zinc/28/01/46/352280146.db2.gz DFCRCCLJXHVCTE-MRVPVSSYSA-N 1 0 176.223 0.156 10 30 ACEERO C/C=C/C(=O)[C@H]1C[NH2+]CCOC1 575469651 352280223 /nfs/dbraw/zinc/28/02/23/352280223.db2.gz FVFPBVMQKZBCTE-SGJFDWMWSA-N 1 0 169.224 0.368 10 30 ACEERO NC(=[NH2+])N=NC1CCCSCC1 575469665 352280244 /nfs/dbraw/zinc/28/02/44/352280244.db2.gz KZJORHZGXQFJSK-UHFFFAOYSA-N 1 0 186.284 0.743 10 30 ACEERO C/C=C/C(=O)CC1C[NH2+]C1 575469646 352280272 /nfs/dbraw/zinc/28/02/72/352280272.db2.gz DTULZGYXZDHSRI-NSCUHMNNSA-N 1 0 139.198 0.741 10 30 ACEERO C#C[C@@H](O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2 575469694 352280286 /nfs/dbraw/zinc/28/02/86/352280286.db2.gz QIXCVXHKKVZPQU-HUAZRZQGSA-N 1 0 179.263 0.901 10 30 ACEERO C#C[C@H](O)CC1C[C@@H]2CC[C@H](C1)[NH2+]2 575469693 352280392 /nfs/dbraw/zinc/28/03/92/352280392.db2.gz QIXCVXHKKVZPQU-GYIHNLGQSA-N 1 0 179.263 0.901 10 30 ACEERO C/C=C/C(=O)[C@@H]1C[NH2+]CCOC1 575469652 352280457 /nfs/dbraw/zinc/28/04/57/352280457.db2.gz FVFPBVMQKZBCTE-UFUPEUMYSA-N 1 0 169.224 0.368 10 30 ACEERO C(#C[C@@H]1CCC[NH2+]C1)c1cn[nH]n1 575469809 352280468 /nfs/dbraw/zinc/28/04/68/352280468.db2.gz DFCRCCLJXHVCTE-QMMMGPOBSA-N 1 0 176.223 0.156 10 30 ACEERO C#CC(=O)[C@H](C)[NH2+]CC 575469966 352280746 /nfs/dbraw/zinc/28/07/46/352280746.db2.gz CYPKXJDKGZCCJP-LURJTMIESA-N 1 0 125.171 0.187 10 30 ACEERO C#CC[C@@H]([NH3+])C1CC(OC)C1 575469835 352281045 /nfs/dbraw/zinc/28/10/45/352281045.db2.gz POOFNLKKBVWOST-AMDVSUOASA-N 1 0 153.225 0.762 10 30 ACEERO C#CC[C@H]([NH3+])C1CC(OC)C1 575469836 352281159 /nfs/dbraw/zinc/28/11/59/352281159.db2.gz POOFNLKKBVWOST-HACHORDNSA-N 1 0 153.225 0.762 10 30 ACEERO C#CC(=O)[C@@H](C)[NH2+]CC 575469968 352281200 /nfs/dbraw/zinc/28/12/00/352281200.db2.gz CYPKXJDKGZCCJP-ZCFIWIBFSA-N 1 0 125.171 0.187 10 30 ACEERO C[NH2+]CCC#CCOC 575470093 352281489 /nfs/dbraw/zinc/28/14/89/352281489.db2.gz FJVWAKQKWYHDKC-UHFFFAOYSA-N 1 0 127.187 0.246 10 30 ACEERO C=C(Cl)CN[C@H]1CNOC1 575470019 352281522 /nfs/dbraw/zinc/28/15/22/352281522.db2.gz RSPGRAJXGLOENM-LURJTMIESA-N 1 0 162.620 0.232 10 30 ACEERO C=C(Cl)CN[C@@H]1CNOC1 575470021 352281585 /nfs/dbraw/zinc/28/15/85/352281585.db2.gz RSPGRAJXGLOENM-ZCFIWIBFSA-N 1 0 162.620 0.232 10 30 ACEERO C#CC[C@H](O)C[C@@H]1CCC[NH2+]1 575470338 352282762 /nfs/dbraw/zinc/28/27/62/352282762.db2.gz QNQZLWWXXXDFLW-IUCAKERBSA-N 1 0 153.225 0.513 10 30 ACEERO C#CC[C@H](O)C[C@H]1CCC[NH2+]1 575470336 352282816 /nfs/dbraw/zinc/28/28/16/352282816.db2.gz QNQZLWWXXXDFLW-BDAKNGLRSA-N 1 0 153.225 0.513 10 30 ACEERO C#CC[C@@H](O)C[C@H]1CCC[NH2+]1 575470339 352282982 /nfs/dbraw/zinc/28/29/82/352282982.db2.gz QNQZLWWXXXDFLW-RKDXNWHRSA-N 1 0 153.225 0.513 10 30 ACEERO C#C[C@H](O)[C@@](C)([NH3+])c1ccccc1 575470698 352284013 /nfs/dbraw/zinc/28/40/13/352284013.db2.gz OYFBKLBOWRANRH-QWRGUYRKSA-N 1 0 175.231 0.855 10 30 ACEERO C#CC[C@@H](O)C[C@@H]1CCC[NH2+]1 575470337 352283271 /nfs/dbraw/zinc/28/32/71/352283271.db2.gz QNQZLWWXXXDFLW-DTWKUNHWSA-N 1 0 153.225 0.513 10 30 ACEERO C#C[C@H](O)[C@](C)([NH3+])c1ccccc1 575470699 352283890 /nfs/dbraw/zinc/28/38/90/352283890.db2.gz 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ISWPJNSMCWKWKG-XHNCKOQMSA-N 1 0 171.240 0.287 10 30 ACEERO C=C(C)[C@H](O)[C@@]1(C)COC[C@@H]1[NH3+] 575486949 352339837 /nfs/dbraw/zinc/33/98/37/352339837.db2.gz ISWPJNSMCWKWKG-CIUDSAMLSA-N 1 0 171.240 0.287 10 30 ACEERO C=C(C)[C@H](O)[C@@]1(C)COC[C@H]1[NH3+] 575486955 352339923 /nfs/dbraw/zinc/33/99/23/352339923.db2.gz ISWPJNSMCWKWKG-VGMNWLOBSA-N 1 0 171.240 0.287 10 30 ACEERO C=C(C)[C@H](O)[C@]1(C)COC[C@H]1[NH3+] 575486953 352339969 /nfs/dbraw/zinc/33/99/69/352339969.db2.gz ISWPJNSMCWKWKG-HRDYMLBCSA-N 1 0 171.240 0.287 10 30 ACEERO C#C[C@H](O)[C@H]1CC[C@H](C)[NH2+]C1 575487056 352340297 /nfs/dbraw/zinc/34/02/97/352340297.db2.gz KIHJBJIZENEEJC-CIUDSAMLSA-N 1 0 153.225 0.369 10 30 ACEERO C#C[C@H](O)[C@H]([NH3+])C1CCC1 575487002 352340311 /nfs/dbraw/zinc/34/03/11/352340311.db2.gz JGTOAUNKOHWUMQ-JGVFFNPUSA-N 1 0 139.198 0.108 10 30 ACEERO C#C[C@H](O)[C@H]1CC[C@@H](C)[NH2+]C1 575487061 352340345 /nfs/dbraw/zinc/34/03/45/352340345.db2.gz KIHJBJIZENEEJC-VGMNWLOBSA-N 1 0 153.225 0.369 10 30 ACEERO C#C[C@H](O)[C@@H]([NH3+])C1CCC1 575487005 352340372 /nfs/dbraw/zinc/34/03/72/352340372.db2.gz JGTOAUNKOHWUMQ-YUMQZZPRSA-N 1 0 139.198 0.108 10 30 ACEERO C#C[C@H](O)[C@@H]1CC[C@@H](C)[NH2+]C1 575487058 352340383 /nfs/dbraw/zinc/34/03/83/352340383.db2.gz KIHJBJIZENEEJC-HLTSFMKQSA-N 1 0 153.225 0.369 10 30 ACEERO C#C[C@@H](O)[C@@H]([NH3+])C1CCC1 575487003 352340406 /nfs/dbraw/zinc/34/04/06/352340406.db2.gz JGTOAUNKOHWUMQ-SFYZADRCSA-N 1 0 139.198 0.108 10 30 ACEERO C#C[C@@H](O)[C@H]([NH3+])C1CCC1 575487000 352340535 /nfs/dbraw/zinc/34/05/35/352340535.db2.gz JGTOAUNKOHWUMQ-HTQZYQBOSA-N 1 0 139.198 0.108 10 30 ACEERO C#CCC(=O)C1CC([NH3+])C1 575487068 352340560 /nfs/dbraw/zinc/34/05/60/352340560.db2.gz OHICEHHTRMSHLQ-UHFFFAOYSA-N 1 0 137.182 0.316 10 30 ACEERO C#C[C@H](O)[C@@H]1CC[C@H](C)[NH2+]C1 575487064 352340571 /nfs/dbraw/zinc/34/05/71/352340571.db2.gz KIHJBJIZENEEJC-YIZRAAEISA-N 1 0 153.225 0.369 10 30 ACEERO C=C[C@H](O)[C@@H]1C=C[C@@H]([NH3+])C1 575487171 352341072 /nfs/dbraw/zinc/34/10/72/352341072.db2.gz MJVCAKDKNLYYFS-PRJMDXOYSA-N 1 0 139.198 0.437 10 30 ACEERO C#C[C@@H](O)C1(C[NH3+])CCCC1 575487193 352341084 /nfs/dbraw/zinc/34/10/84/352341084.db2.gz MUTOGWQCNYGOOI-MRVPVSSYSA-N 1 0 153.225 0.500 10 30 ACEERO C=C[C@H](O)[C@H]1C=C[C@@H]([NH3+])C1 575487172 352341093 /nfs/dbraw/zinc/34/10/93/352341093.db2.gz MJVCAKDKNLYYFS-RNJXMRFFSA-N 1 0 139.198 0.437 10 30 ACEERO CC#CC[C@H](O)[C@@H]1C=C[C@@H]([NH3+])C1 575487143 352341158 /nfs/dbraw/zinc/34/11/58/352341158.db2.gz LTABSCYZSOTKHX-BBBLOLIVSA-N 1 0 165.236 0.664 10 30 ACEERO C#C[C@H](O)C1(C[NH3+])CCCC1 575487194 352341206 /nfs/dbraw/zinc/34/12/06/352341206.db2.gz MUTOGWQCNYGOOI-QMMMGPOBSA-N 1 0 153.225 0.500 10 30 ACEERO C=C[C@H](O)[C@@H]1C=C[C@H]([NH3+])C1 575487169 352341225 /nfs/dbraw/zinc/34/12/25/352341225.db2.gz MJVCAKDKNLYYFS-CSMHCCOUSA-N 1 0 139.198 0.437 10 30 ACEERO C=C[C@H](O)[C@H]1C=C[C@H]([NH3+])C1 575487170 352341236 /nfs/dbraw/zinc/34/12/36/352341236.db2.gz MJVCAKDKNLYYFS-FXQIFTODSA-N 1 0 139.198 0.437 10 30 ACEERO C#C[C@H]([NH3+])C1CC(C)C1 575487149 352341276 /nfs/dbraw/zinc/34/12/76/352341276.db2.gz PSJYAAZHBQQVFP-RRQHEKLDSA-N 1 0 123.199 0.993 10 30 ACEERO C#CC[C@H](O)[C@H]([NH3+])C1CCC1 575487210 352341310 /nfs/dbraw/zinc/34/13/10/352341310.db2.gz NALXTQRBLIFNEO-DTWKUNHWSA-N 1 0 153.225 0.498 10 30 ACEERO C#CC[C@@H](O)[C@@H]([NH3+])C1CCC1 575487207 352341362 /nfs/dbraw/zinc/34/13/62/352341362.db2.gz NALXTQRBLIFNEO-BDAKNGLRSA-N 1 0 153.225 0.498 10 30 ACEERO CC#CC[C@H](O)[C@@H]1C=C[C@H]([NH3+])C1 575487145 352341385 /nfs/dbraw/zinc/34/13/85/352341385.db2.gz LTABSCYZSOTKHX-UTLUCORTSA-N 1 0 165.236 0.664 10 30 ACEERO C#C[C@@H]([NH3+])C1CC(C)C1 575487142 352341400 /nfs/dbraw/zinc/34/14/00/352341400.db2.gz PSJYAAZHBQQVFP-KAVNDROISA-N 1 0 123.199 0.993 10 30 ACEERO CC#CC[C@H](O)[C@H]1C=C[C@@H]([NH3+])C1 575487131 352341431 /nfs/dbraw/zinc/34/14/31/352341431.db2.gz LTABSCYZSOTKHX-AEJSXWLSSA-N 1 0 165.236 0.664 10 30 ACEERO CC#CC[C@H](O)[C@H]1C=C[C@H]([NH3+])C1 575487144 352341442 /nfs/dbraw/zinc/34/14/42/352341442.db2.gz LTABSCYZSOTKHX-GUBZILKMSA-N 1 0 165.236 0.664 10 30 ACEERO CC/[NH+]=C(/NN)C1CC(C)C1 575487150 352341452 /nfs/dbraw/zinc/34/14/52/352341452.db2.gz PSKDBWJYMLIGAA-UHFFFAOYSA-N 1 0 155.245 0.914 10 30 ACEERO CC#CC[C@H](O)[C@@H]([NH3+])CC 575487306 352341807 /nfs/dbraw/zinc/34/18/07/352341807.db2.gz NMFKEGFYJZHCCW-YUMQZZPRSA-N 1 0 141.214 0.498 10 30 ACEERO C#CC[C@H](O)[C@@H]([NH3+])C1CCC1 575487288 352341861 /nfs/dbraw/zinc/34/18/61/352341861.db2.gz NALXTQRBLIFNEO-IUCAKERBSA-N 1 0 153.225 0.498 10 30 ACEERO C#CC[C@@H](O)[C@H]([NH3+])C1CCC1 575487290 352341963 /nfs/dbraw/zinc/34/19/63/352341963.db2.gz NALXTQRBLIFNEO-RKDXNWHRSA-N 1 0 153.225 0.498 10 30 ACEERO CC#CC[C@@H](O)[C@@H]([NH3+])CC 575487301 352342039 /nfs/dbraw/zinc/34/20/39/352342039.db2.gz NMFKEGFYJZHCCW-JGVFFNPUSA-N 1 0 141.214 0.498 10 30 ACEERO C#CCCC(=O)C1CC([NH3+])C1 575487430 352342545 /nfs/dbraw/zinc/34/25/45/352342545.db2.gz SUALXRUMDAEAOF-UHFFFAOYSA-N 1 0 151.209 0.706 10 30 ACEERO [NH3+]C1CC(C(=O)C2=CCCCO2)C1 575487375 352342575 /nfs/dbraw/zinc/34/25/75/352342575.db2.gz RTQXDHNQYSOZBH-UHFFFAOYSA-N 1 0 181.235 0.987 10 30 ACEERO C=C[C@H](O)[C@H]1CC[C@@H](C)[NH2+]C1 575487479 352343245 /nfs/dbraw/zinc/34/32/45/352343245.db2.gz QFRBYXNJCKHUTC-VGMNWLOBSA-N 1 0 155.241 0.921 10 30 ACEERO C=C[C@H](O)[C@@H]1CC[C@@H](C)[NH2+]C1 575487478 352343247 /nfs/dbraw/zinc/34/32/47/352343247.db2.gz QFRBYXNJCKHUTC-HLTSFMKQSA-N 1 0 155.241 0.921 10 30 ACEERO C=C(C)[C@H](O)[C@H](C)C1C[NH2+]C1 575487556 352343295 /nfs/dbraw/zinc/34/32/95/352343295.db2.gz RFEBFWDUYHOJMK-APPZFPTMSA-N 1 0 155.241 0.779 10 30 ACEERO C#C[C@@H](O)c1cccc2c1C[NH2+]C2 575487553 352343315 /nfs/dbraw/zinc/34/33/15/352343315.db2.gz QYKADBADJDQIPM-LLVKDONJSA-N 1 0 173.215 0.956 10 30 ACEERO C=C(C)[C@@H](O)[C@@H](C)C1C[NH2+]C1 575487558 352343344 /nfs/dbraw/zinc/34/33/44/352343344.db2.gz RFEBFWDUYHOJMK-IONNQARKSA-N 1 0 155.241 0.779 10 30 ACEERO C=C[C@H](O)[C@H]1CC[C@H](C)[NH2+]C1 575487471 352343369 /nfs/dbraw/zinc/34/33/69/352343369.db2.gz QFRBYXNJCKHUTC-CIUDSAMLSA-N 1 0 155.241 0.921 10 30 ACEERO C=C[C@H](O)[C@@H]1CC[C@H](C)[NH2+]C1 575487480 352343450 /nfs/dbraw/zinc/34/34/50/352343450.db2.gz QFRBYXNJCKHUTC-YIZRAAEISA-N 1 0 155.241 0.921 10 30 ACEERO CC1C[NH+](C(C)(C)C=O)C1 575487447 352343461 /nfs/dbraw/zinc/34/34/61/352343461.db2.gz ORWFAFIWSSXHGU-UHFFFAOYSA-N 1 0 141.214 0.916 10 30 ACEERO C#C[C@H](O)c1cccc2c1C[NH2+]C2 575487554 352343488 /nfs/dbraw/zinc/34/34/88/352343488.db2.gz QYKADBADJDQIPM-NSHDSACASA-N 1 0 173.215 0.956 10 30 ACEERO C=C(C)[C@H](O)[C@@H](C)C1C[NH2+]C1 575487557 352343521 /nfs/dbraw/zinc/34/35/21/352343521.db2.gz RFEBFWDUYHOJMK-CBAPKCEASA-N 1 0 155.241 0.779 10 30 ACEERO C#C[C@H](O)[C@H]([NH3+])[C@@H](C)CC 575487564 352344046 /nfs/dbraw/zinc/34/40/46/352344046.db2.gz RJCROWJGPZFOCM-BIIVOSGPSA-N 1 0 141.214 0.354 10 30 ACEERO C#C[C@H](O)[C@@H]([NH3+])[C@@H](C)CC 575487567 352344050 /nfs/dbraw/zinc/34/40/50/352344050.db2.gz RJCROWJGPZFOCM-FXQIFTODSA-N 1 0 141.214 0.354 10 30 ACEERO C#C[C@H](O)[C@H]([NH3+])[C@H](C)CC 575487569 352344059 /nfs/dbraw/zinc/34/40/59/352344059.db2.gz RJCROWJGPZFOCM-GJMOJQLCSA-N 1 0 141.214 0.354 10 30 ACEERO C#C[C@H](O)[C@@H]([NH3+])[C@H](C)CC 575487565 352344064 /nfs/dbraw/zinc/34/40/64/352344064.db2.gz RJCROWJGPZFOCM-CSMHCCOUSA-N 1 0 141.214 0.354 10 30 ACEERO C=C(C)[C@@H](O)[C@H](C)C1C[NH2+]C1 575487562 352344153 /nfs/dbraw/zinc/34/41/53/352344153.db2.gz RFEBFWDUYHOJMK-VXNVDRBHSA-N 1 0 155.241 0.779 10 30 ACEERO C=C(C)C(=O)C1CC([NH3+])C1 575487749 352344476 /nfs/dbraw/zinc/34/44/76/352344476.db2.gz VTNNDMDKQLTMKY-UHFFFAOYSA-N 1 0 139.198 0.869 10 30 ACEERO C#CC[C@H](O)[C@@H]([NH3+])CC 575487778 352344588 /nfs/dbraw/zinc/34/45/88/352344588.db2.gz STOQYXGUTPDQFI-BQBZGAKWSA-N 1 0 127.187 0.108 10 30 ACEERO C#CC[C@@H](O)[C@@H]([NH3+])CC 575487781 352344646 /nfs/dbraw/zinc/34/46/46/352344646.db2.gz STOQYXGUTPDQFI-NKWVEPMBSA-N 1 0 127.187 0.108 10 30 ACEERO C#CC[C@@H](O)[C@@H](C)C1C[NH2+]C1 575487876 352345262 /nfs/dbraw/zinc/34/52/62/352345262.db2.gz UEELKBWSTQWOCU-IONNQARKSA-N 1 0 153.225 0.226 10 30 ACEERO C#C[C@@H](O)C[C@H]([NH3+])C(C)(C)C 575487893 352345264 /nfs/dbraw/zinc/34/52/64/352345264.db2.gz UHCJMAYXPDAMPL-SFYZADRCSA-N 1 0 155.241 0.744 10 30 ACEERO C#CC[C@H](O)[C@H](C)C1C[NH2+]C1 575487870 352345295 /nfs/dbraw/zinc/34/52/95/352345295.db2.gz UEELKBWSTQWOCU-APPZFPTMSA-N 1 0 153.225 0.226 10 30 ACEERO CC#CC[C@H](O)CC1([NH3+])CC1 575487852 352345408 /nfs/dbraw/zinc/34/54/08/352345408.db2.gz SYIYZQQAWXLRGB-QMMMGPOBSA-N 1 0 153.225 0.642 10 30 ACEERO C#C[C@H](O)C[C@H]([NH3+])C(C)(C)C 575487896 352345418 /nfs/dbraw/zinc/34/54/18/352345418.db2.gz UHCJMAYXPDAMPL-YUMQZZPRSA-N 1 0 155.241 0.744 10 30 ACEERO C#C[C@H](O)C[C@@H]([NH3+])C(C)(C)C 575487891 352345431 /nfs/dbraw/zinc/34/54/31/352345431.db2.gz UHCJMAYXPDAMPL-JGVFFNPUSA-N 1 0 155.241 0.744 10 30 ACEERO C#CC[C@@H](O)[C@H](C)C1C[NH2+]C1 575487878 352345441 /nfs/dbraw/zinc/34/54/41/352345441.db2.gz UEELKBWSTQWOCU-VXNVDRBHSA-N 1 0 153.225 0.226 10 30 ACEERO C#CC[C@H](O)[C@@H](C)C1C[NH2+]C1 575487874 352345522 /nfs/dbraw/zinc/34/55/22/352345522.db2.gz UEELKBWSTQWOCU-CBAPKCEASA-N 1 0 153.225 0.226 10 30 ACEERO C#C[C@@H](O)C[C@@H]([NH3+])C(C)(C)C 575487887 352345575 /nfs/dbraw/zinc/34/55/75/352345575.db2.gz UHCJMAYXPDAMPL-HTQZYQBOSA-N 1 0 155.241 0.744 10 30 ACEERO CC#CC[C@@H](O)CC1([NH3+])CC1 575487849 352345597 /nfs/dbraw/zinc/34/55/97/352345597.db2.gz SYIYZQQAWXLRGB-MRVPVSSYSA-N 1 0 153.225 0.642 10 30 ACEERO C=C(C)[C@@H](O)CC1([NH3+])CC1 575487976 352346015 /nfs/dbraw/zinc/34/60/15/352346015.db2.gz VOCIKUYMVDSXHF-ZETCQYMHSA-N 1 0 141.214 0.805 10 30 ACEERO C#CC[C@H](O)[C@H]([NH3+])C(C)C 575487929 352346043 /nfs/dbraw/zinc/34/60/43/352346043.db2.gz UZZGDEXMDXECGU-JGVFFNPUSA-N 1 0 141.214 0.354 10 30 ACEERO CC#CC[C@@H](O)C12CC(C)(C[NH2+]1)C2 575487938 352346059 /nfs/dbraw/zinc/34/60/59/352346059.db2.gz VFDUYYLWGUISEF-KPPDAEKUSA-N 1 0 179.263 0.903 10 30 ACEERO C#CC[C@@H](O)[C@@H]([NH3+])C(C)C 575487930 352346134 /nfs/dbraw/zinc/34/61/34/352346134.db2.gz UZZGDEXMDXECGU-SFYZADRCSA-N 1 0 141.214 0.354 10 30 ACEERO CC#CC[C@H](O)C12CC(C)(C[NH2+]1)C2 575487939 352346176 /nfs/dbraw/zinc/34/61/76/352346176.db2.gz VFDUYYLWGUISEF-WHXUTIOJSA-N 1 0 179.263 0.903 10 30 ACEERO C#CC[C@@H](O)[C@H]([NH3+])C(C)C 575487928 352346226 /nfs/dbraw/zinc/34/62/26/352346226.db2.gz UZZGDEXMDXECGU-HTQZYQBOSA-N 1 0 141.214 0.354 10 30 ACEERO C=C(C)[C@H](O)CC1([NH3+])CC1 575487968 352346256 /nfs/dbraw/zinc/34/62/56/352346256.db2.gz VOCIKUYMVDSXHF-SSDOTTSWSA-N 1 0 141.214 0.805 10 30 ACEERO C#CC[C@H](O)[C@@H]([NH3+])C(C)C 575487931 352346304 /nfs/dbraw/zinc/34/63/04/352346304.db2.gz UZZGDEXMDXECGU-YUMQZZPRSA-N 1 0 141.214 0.354 10 30 ACEERO CC/[NH+]=C(/NN)c1cnccc1C 575488050 352346832 /nfs/dbraw/zinc/34/68/32/352346832.db2.gz ICJKTTKCTIMUFY-UHFFFAOYSA-N 1 0 178.239 0.620 10 30 ACEERO C#C[C@@H](O)C[C@H]1CSCC[NH2+]1 575488159 352347498 /nfs/dbraw/zinc/34/74/98/352347498.db2.gz VYSBARROQACDFJ-JGVFFNPUSA-N 1 0 171.265 0.076 10 30 ACEERO C#C[C@@H](O)c1csc([C@H](C)[NH3+])n1 575488261 352347621 /nfs/dbraw/zinc/34/76/21/352347621.db2.gz WZODZMIVKNSCMZ-CAHLUQPWSA-N 1 0 182.248 0.829 10 30 ACEERO CNC(N[C@@H]1CCC[C@@H]2C[C@@H]21)=[NH+]C 575488084 352347035 /nfs/dbraw/zinc/34/70/35/352347035.db2.gz IUZQXBAVWIENFS-HRDYMLBCSA-N 1 0 181.283 0.970 10 30 ACEERO C=C(C)[C@H](O)[C@@H]1C=C[C@H]([NH3+])C1 575488172 352347462 /nfs/dbraw/zinc/34/74/62/352347462.db2.gz WBVOMPVCOBLCLK-VGMNWLOBSA-N 1 0 153.225 0.827 10 30 ACEERO C#C[C@H](O)C12CC(C)(C[NH2+]1)C2 575488252 352347475 /nfs/dbraw/zinc/34/74/75/352347475.db2.gz WYOLOEKYKNWKAK-UEJVZZJDSA-N 1 0 151.209 0.123 10 30 ACEERO C#C[C@H](O)c1csc([C@@H](C)[NH3+])n1 575488266 352347491 /nfs/dbraw/zinc/34/74/91/352347491.db2.gz WZODZMIVKNSCMZ-VDTYLAMSSA-N 1 0 182.248 0.829 10 30 ACEERO C=C(C)[C@H](O)[C@H]1C=C[C@@H]([NH3+])C1 575488174 352347550 /nfs/dbraw/zinc/34/75/50/352347550.db2.gz WBVOMPVCOBLCLK-YIZRAAEISA-N 1 0 153.225 0.827 10 30 ACEERO C#CC[C@@H](O)CC1([NH3+])CC1 575488268 352347570 /nfs/dbraw/zinc/34/75/70/352347570.db2.gz WZOMZRFTDNRJOW-SSDOTTSWSA-N 1 0 139.198 0.252 10 30 ACEERO C#C[C@@H](O)c1csc([C@@H](C)[NH3+])n1 575488263 352347573 /nfs/dbraw/zinc/34/75/73/352347573.db2.gz WZODZMIVKNSCMZ-IYSWYEEDSA-N 1 0 182.248 0.829 10 30 ACEERO C#C[C@@H](O)C12CC(C)(C[NH2+]1)C2 575488251 352347598 /nfs/dbraw/zinc/34/75/98/352347598.db2.gz WYOLOEKYKNWKAK-AFPNSQJFSA-N 1 0 151.209 0.123 10 30 ACEERO C#C[C@@H](O)C[C@@H]1CSCC[NH2+]1 575488154 352347615 /nfs/dbraw/zinc/34/76/15/352347615.db2.gz VYSBARROQACDFJ-HTQZYQBOSA-N 1 0 171.265 0.076 10 30 ACEERO C#C[C@H](O)C[C@@H]1CSCC[NH2+]1 575488161 352347684 /nfs/dbraw/zinc/34/76/84/352347684.db2.gz VYSBARROQACDFJ-SFYZADRCSA-N 1 0 171.265 0.076 10 30 ACEERO C=C(C)[C@H](O)[C@H]1C=C[C@H]([NH3+])C1 575488170 352347691 /nfs/dbraw/zinc/34/76/91/352347691.db2.gz WBVOMPVCOBLCLK-CIUDSAMLSA-N 1 0 153.225 0.827 10 30 ACEERO C#C[C@H](O)C[C@H]1CSCC[NH2+]1 575488163 352347759 /nfs/dbraw/zinc/34/77/59/352347759.db2.gz VYSBARROQACDFJ-YUMQZZPRSA-N 1 0 171.265 0.076 10 30 ACEERO C#C[C@H](O)c1csc([C@H](C)[NH3+])n1 575488262 352347799 /nfs/dbraw/zinc/34/77/99/352347799.db2.gz WZODZMIVKNSCMZ-FSPLSTOPSA-N 1 0 182.248 0.829 10 30 ACEERO C=C(C)[C@H](O)[C@@H]1C=C[C@@H]([NH3+])C1 575488171 352347816 /nfs/dbraw/zinc/34/78/16/352347816.db2.gz WBVOMPVCOBLCLK-HLTSFMKQSA-N 1 0 153.225 0.827 10 30 ACEERO CC#CC[C@@H](O)[C@@H]1CCC[NH2+]1 575488312 352348042 /nfs/dbraw/zinc/34/80/42/352348042.db2.gz YGVWSCFKRLDMQI-DTWKUNHWSA-N 1 0 153.225 0.513 10 30 ACEERO CC#CC[C@@H](O)[C@H]1CCC[NH2+]1 575488315 352348051 /nfs/dbraw/zinc/34/80/51/352348051.db2.gz YGVWSCFKRLDMQI-RKDXNWHRSA-N 1 0 153.225 0.513 10 30 ACEERO C=C[C@@H](O)[C@H](C)C1C[NH2+]C1 575488358 352348058 /nfs/dbraw/zinc/34/80/58/352348058.db2.gz ZCPKLLWETLHPHY-HTRCEHHLSA-N 1 0 141.214 0.389 10 30 ACEERO C#CC[C@H](O)CC1([NH3+])CC1 575488270 352348080 /nfs/dbraw/zinc/34/80/80/352348080.db2.gz WZOMZRFTDNRJOW-ZETCQYMHSA-N 1 0 139.198 0.252 10 30 ACEERO C#CC[C@H](O)[C@H]1C=C[C@@H]([NH3+])C1 575488341 352348180 /nfs/dbraw/zinc/34/81/80/352348180.db2.gz YVXZLDVMDPWGHD-YIZRAAEISA-N 1 0 151.209 0.274 10 30 ACEERO CC#CC[C@H](O)[C@H]1CCC[NH2+]1 575488311 352348189 /nfs/dbraw/zinc/34/81/89/352348189.db2.gz YGVWSCFKRLDMQI-BDAKNGLRSA-N 1 0 153.225 0.513 10 30 ACEERO CC#CC[C@H](O)[C@@H]1CCC[NH2+]1 575488314 352348200 /nfs/dbraw/zinc/34/82/00/352348200.db2.gz YGVWSCFKRLDMQI-IUCAKERBSA-N 1 0 153.225 0.513 10 30 ACEERO C=C[C@H](O)[C@@H](C)C1C[NH2+]C1 575488361 352348270 /nfs/dbraw/zinc/34/82/70/352348270.db2.gz ZCPKLLWETLHPHY-XPUUQOCRSA-N 1 0 141.214 0.389 10 30 ACEERO C=C[C@@H](O)[C@@H](C)C1C[NH2+]C1 575488359 352348293 /nfs/dbraw/zinc/34/82/93/352348293.db2.gz ZCPKLLWETLHPHY-POYBYMJQSA-N 1 0 141.214 0.389 10 30 ACEERO C#CC[C@H](O)[C@@H]1C=C[C@@H]([NH3+])C1 575488339 352348336 /nfs/dbraw/zinc/34/83/36/352348336.db2.gz YVXZLDVMDPWGHD-HLTSFMKQSA-N 1 0 151.209 0.274 10 30 ACEERO C#CC[C@H](O)[C@H]1C=C[C@H]([NH3+])C1 575488338 352348385 /nfs/dbraw/zinc/34/83/85/352348385.db2.gz YVXZLDVMDPWGHD-CIUDSAMLSA-N 1 0 151.209 0.274 10 30 ACEERO C#CC[C@H](O)[C@@H]1C=C[C@H]([NH3+])C1 575488340 352348408 /nfs/dbraw/zinc/34/84/08/352348408.db2.gz YVXZLDVMDPWGHD-VGMNWLOBSA-N 1 0 151.209 0.274 10 30 ACEERO C=C[C@H](O)[C@H](C)C1C[NH2+]C1 575488360 352348429 /nfs/dbraw/zinc/34/84/29/352348429.db2.gz ZCPKLLWETLHPHY-SVRRBLITSA-N 1 0 141.214 0.389 10 30 ACEERO C#CC[C@H](O)[C@@H]1CC[C@@H](C)[NH2+]C1 575488392 352348677 /nfs/dbraw/zinc/34/86/77/352348677.db2.gz ZJLMIMKPVVDYNP-BBBLOLIVSA-N 1 0 167.252 0.759 10 30 ACEERO C#CC[C@H](O)[C@H]1CC[C@@H](C)[NH2+]C1 575488394 352348705 /nfs/dbraw/zinc/34/87/05/352348705.db2.gz ZJLMIMKPVVDYNP-UTLUCORTSA-N 1 0 167.252 0.759 10 30 ACEERO C#CC[C@H](O)[C@@H]1CC[C@H](C)[NH2+]C1 575488391 352348780 /nfs/dbraw/zinc/34/87/80/352348780.db2.gz ZJLMIMKPVVDYNP-AEJSXWLSSA-N 1 0 167.252 0.759 10 30 ACEERO C#CC[C@H](O)[C@H]1CC[C@H](C)[NH2+]C1 575488393 352348823 /nfs/dbraw/zinc/34/88/23/352348823.db2.gz ZJLMIMKPVVDYNP-GUBZILKMSA-N 1 0 167.252 0.759 10 30 ACEERO CN/C(=[NH+]/C)N(C)[C@@H]1COC[C@@H]1C 575488595 352349328 /nfs/dbraw/zinc/34/93/28/352349328.db2.gz UVWHJEANNGAWNT-JGVFFNPUSA-N 1 0 185.271 0.158 10 30 ACEERO CN/C(=[NH+]/C)N(C)[C@@H]1COC[C@H]1C 575488594 352349529 /nfs/dbraw/zinc/34/95/29/352349529.db2.gz UVWHJEANNGAWNT-HTQZYQBOSA-N 1 0 185.271 0.158 10 30 ACEERO CC#CC[NH2+]CC1CSC1 575488681 352350029 /nfs/dbraw/zinc/35/00/29/352350029.db2.gz VTEFVMUTAXEBKX-UHFFFAOYSA-N 1 0 155.266 0.962 10 30 ACEERO C#CC(=O)[C@H]1C[NH2+]CC[C@H]1C 575488875 352350472 /nfs/dbraw/zinc/35/04/72/352350472.db2.gz SEGQTPXRJNYDAQ-SFYZADRCSA-N 1 0 151.209 0.434 10 30 ACEERO C#CC(=O)[C@@H]1C[NH2+]CC[C@@H]1C 575488874 352350503 /nfs/dbraw/zinc/35/05/03/352350503.db2.gz SEGQTPXRJNYDAQ-JGVFFNPUSA-N 1 0 151.209 0.434 10 30 ACEERO CNC(=[NH+]N)c1cnccc1C 575488895 352350567 /nfs/dbraw/zinc/35/05/67/352350567.db2.gz SPPDMANCCOUTCS-UHFFFAOYSA-N 1 0 164.212 0.230 10 30 ACEERO C#CC(=O)[C@@H]1C[NH2+]CC[C@H]1C 575488873 352350625 /nfs/dbraw/zinc/35/06/25/352350625.db2.gz SEGQTPXRJNYDAQ-HTQZYQBOSA-N 1 0 151.209 0.434 10 30 ACEERO C#CC(=O)[C@H]1C[NH2+]CC[C@@H]1C 575488877 352350850 /nfs/dbraw/zinc/35/08/50/352350850.db2.gz SEGQTPXRJNYDAQ-YUMQZZPRSA-N 1 0 151.209 0.434 10 30 ACEERO C[C@H]1CC[NH2+]C[C@H]1C(=O)N(C)O 575489015 352351154 /nfs/dbraw/zinc/35/11/54/352351154.db2.gz VRAHUJCUJFFVAF-NKWVEPMBSA-N 1 0 172.228 0.080 10 30 ACEERO C[C@H]1CC[NH2+]C[C@@H]1C(=O)N(C)O 575489014 352351192 /nfs/dbraw/zinc/35/11/92/352351192.db2.gz VRAHUJCUJFFVAF-BQBZGAKWSA-N 1 0 172.228 0.080 10 30 ACEERO C[C@@H]1CC[NH2+]C[C@H]1C(=O)N(C)O 575489016 352351245 /nfs/dbraw/zinc/35/12/45/352351245.db2.gz VRAHUJCUJFFVAF-RNFRBKRXSA-N 1 0 172.228 0.080 10 30 ACEERO C[C@@H]1CC[NH2+]C[C@@H]1C(=O)N(C)O 575489017 352351302 /nfs/dbraw/zinc/35/13/02/352351302.db2.gz VRAHUJCUJFFVAF-RQJHMYQMSA-N 1 0 172.228 0.080 10 30 ACEERO C/[NH+]=C(/NN)[C@@H]1CCC[C@@H]2C[C@@H]21 575489127 352352110 /nfs/dbraw/zinc/35/21/10/352352110.db2.gz ZDIKGNTZMWURHD-PRJMDXOYSA-N 1 0 167.256 0.914 10 30 ACEERO CNC(NCC1CSC1)=[NH+]C 575489297 352352686 /nfs/dbraw/zinc/35/26/86/352352686.db2.gz BGJQPTBXZWIIBO-UHFFFAOYSA-N 1 0 173.285 0.144 10 30 ACEERO C#CCCNC1=[NH+]CCCCN1 575489323 352353109 /nfs/dbraw/zinc/35/31/09/352353109.db2.gz BPOMUDUSVRVPTP-UHFFFAOYSA-N 1 0 165.240 0.339 10 30 ACEERO C=C(C)CNC1=[NH+]CCCCN1 575489342 352353105 /nfs/dbraw/zinc/35/31/05/352353105.db2.gz BXFDZTXIJFKBDF-UHFFFAOYSA-N 1 0 167.256 0.892 10 30 ACEERO CCNC1=[NH+]CCCCN1 575489352 352353125 /nfs/dbraw/zinc/35/31/25/352353125.db2.gz CCDDIIUXENRDOA-UHFFFAOYSA-N 1 0 141.218 0.335 10 30 ACEERO CCCNC1=[NH+]CCCCN1 575489446 352353263 /nfs/dbraw/zinc/35/32/63/352353263.db2.gz DZUADFABWIAWSR-UHFFFAOYSA-N 1 0 155.245 0.725 10 30 ACEERO C=CCNC1=[NH+]CCCCN1 575489625 352354579 /nfs/dbraw/zinc/35/45/79/352354579.db2.gz HKMLMNGCXIKXHO-UHFFFAOYSA-N 1 0 153.229 0.501 10 30 ACEERO C#CC[C@@H](C)NC1=[NH+]CCCCN1 575489702 352354509 /nfs/dbraw/zinc/35/45/09/352354509.db2.gz IBWLNYUQHOOHAD-SECBINFHSA-N 1 0 179.267 0.727 10 30 ACEERO C#CC[C@H](C)NC1=[NH+]CCCCN1 575489703 352354653 /nfs/dbraw/zinc/35/46/53/352354653.db2.gz IBWLNYUQHOOHAD-VIFPVBQESA-N 1 0 179.267 0.727 10 30 ACEERO N#CCSC1=[NH+]CCCCN1 575490292 352356671 /nfs/dbraw/zinc/35/66/71/352356671.db2.gz JRVKELXKMISWJO-UHFFFAOYSA-N 1 0 169.253 0.983 10 30 ACEERO C/C=C/CNC1=[NH+]CCCCN1 575490468 352357336 /nfs/dbraw/zinc/35/73/36/352357336.db2.gz NBRBBAKHMOLMFW-NSCUHMNNSA-N 1 0 167.256 0.892 10 30 ACEERO Cc1ncc(C#CC[NH3+])s1 575490646 352358010 /nfs/dbraw/zinc/35/80/10/352358010.db2.gz JBWABMMYMAALGS-UHFFFAOYSA-N 1 0 152.222 0.762 10 30 ACEERO C#C[C@H](CC)NC1=[NH+]CCCCN1 575490577 352358179 /nfs/dbraw/zinc/35/81/79/352358179.db2.gz PLZJIAMRTXDFHU-SECBINFHSA-N 1 0 179.267 0.727 10 30 ACEERO C#C[C@@H](CC)NC1=[NH+]CCCCN1 575490578 352358206 /nfs/dbraw/zinc/35/82/06/352358206.db2.gz PLZJIAMRTXDFHU-VIFPVBQESA-N 1 0 179.267 0.727 10 30 ACEERO C[C@H]1C[N@@H+]([C@@H](C)C=O)C[C@@H](C)[C@@H]1O 575490756 352358698 /nfs/dbraw/zinc/35/86/98/352358698.db2.gz LKDSVKPAZAAHGH-QCLAVDOMSA-N 1 0 185.267 0.523 10 30 ACEERO CC#CCNC1=[NH+]CCCCN1 575490772 352358776 /nfs/dbraw/zinc/35/87/76/352358776.db2.gz UATPGUMBYXNEBQ-UHFFFAOYSA-N 1 0 165.240 0.339 10 30 ACEERO C[C@@H]1C[NH+]([C@H](C)C=O)C[C@@H](C)C1O 575490754 352358882 /nfs/dbraw/zinc/35/88/82/352358882.db2.gz LKDSVKPAZAAHGH-IWSPIJDZSA-N 1 0 185.267 0.523 10 30 ACEERO C[C@@H](C=O)[NH+]1C[C@@H](C)C(O)[C@H](C)C1 575490753 352358916 /nfs/dbraw/zinc/35/89/16/352358916.db2.gz LKDSVKPAZAAHGH-HLTSFMKQSA-N 1 0 185.267 0.523 10 30 ACEERO C[C@H]1C[N@@H+]([C@H](C)C=O)C[C@@H](C)[C@@H]1O 575490757 352359008 /nfs/dbraw/zinc/35/90/08/352359008.db2.gz LKDSVKPAZAAHGH-RGOKHQFPSA-N 1 0 185.267 0.523 10 30 ACEERO C=C[C@@H](C)NC1=[NH+]CCCCN1 575490923 352359452 /nfs/dbraw/zinc/35/94/52/352359452.db2.gz XKBDEYMKRMKVKW-MRVPVSSYSA-N 1 0 167.256 0.890 10 30 ACEERO C=C[C@H](C)NC1=[NH+]CCCCN1 575490925 352359469 /nfs/dbraw/zinc/35/94/69/352359469.db2.gz XKBDEYMKRMKVKW-QMMMGPOBSA-N 1 0 167.256 0.890 10 30 ACEERO CC#CCC[C@H](O)[C@@H](C)[NH3+] 575491063 352360140 /nfs/dbraw/zinc/36/01/40/352360140.db2.gz BJASXDQQGFVRCO-SFYZADRCSA-N 1 0 141.214 0.498 10 30 ACEERO C#CC(C)(C)NC1=[NH+]CCCCN1 575491067 352360183 /nfs/dbraw/zinc/36/01/83/352360183.db2.gz YYKNMMQIDIBTSG-UHFFFAOYSA-N 1 0 179.267 0.727 10 30 ACEERO CC#CCC[C@H](O)[C@H](C)[NH3+] 575491064 352360211 /nfs/dbraw/zinc/36/02/11/352360211.db2.gz BJASXDQQGFVRCO-YUMQZZPRSA-N 1 0 141.214 0.498 10 30 ACEERO CC#CCC[C@@H](O)[C@H](C)[NH3+] 575491061 352360252 /nfs/dbraw/zinc/36/02/52/352360252.db2.gz BJASXDQQGFVRCO-JGVFFNPUSA-N 1 0 141.214 0.498 10 30 ACEERO CC#CCC[C@@H](O)[C@@H](C)[NH3+] 575491060 352360298 /nfs/dbraw/zinc/36/02/98/352360298.db2.gz BJASXDQQGFVRCO-HTQZYQBOSA-N 1 0 141.214 0.498 10 30 ACEERO CC#CC[C@H](O)[C@]12C[NH2+]C[C@H]1C2 575491198 352360661 /nfs/dbraw/zinc/36/06/61/352360661.db2.gz DYCZXGWLKXPBLO-KXUCPTDWSA-N 1 0 165.236 0.370 10 30 ACEERO C[C@H]1C[NH+](CC=O)C[C@H](C)C1O 575491199 352360677 /nfs/dbraw/zinc/36/06/77/352360677.db2.gz SEGQCIQQOQGLKP-YUMQZZPRSA-N 1 0 171.240 0.134 10 30 ACEERO C[C@H]1C[N@H+](CC=O)C[C@@H](C)[C@@H]1O 575491196 352360754 /nfs/dbraw/zinc/36/07/54/352360754.db2.gz SEGQCIQQOQGLKP-BRPSZJMVSA-N 1 0 171.240 0.134 10 30 ACEERO C[C@@H]1C[NH+](CC=O)C[C@@H](C)C1O 575491197 352360900 /nfs/dbraw/zinc/36/09/00/352360900.db2.gz SEGQCIQQOQGLKP-HTQZYQBOSA-N 1 0 171.240 0.134 10 30 ACEERO CC#CC[C@H](O)[C@@]12C[NH2+]C[C@@H]1C2 575491194 352360929 /nfs/dbraw/zinc/36/09/29/352360929.db2.gz DYCZXGWLKXPBLO-GUBZILKMSA-N 1 0 165.236 0.370 10 30 ACEERO C=CC[C@H](O)[C@@H]1C=C[C@H]([NH3+])C1 575491273 352361436 /nfs/dbraw/zinc/36/14/36/352361436.db2.gz GMKQHXINNSCAEP-VGMNWLOBSA-N 1 0 153.225 0.827 10 30 ACEERO C#C[C@@H](O)[C@@]1(CC)CCC[NH2+]1 575491301 352361438 /nfs/dbraw/zinc/36/14/38/352361438.db2.gz HCUDEJIKEITSFC-RKDXNWHRSA-N 1 0 153.225 0.513 10 30 ACEERO C#C[C@@H](O)[C@]1(CC)CCC[NH2+]1 575491298 352361446 /nfs/dbraw/zinc/36/14/46/352361446.db2.gz HCUDEJIKEITSFC-BDAKNGLRSA-N 1 0 153.225 0.513 10 30 ACEERO C=C(C)[C@@H](O)C1=CC[C@H]([NH3+])C1 575491320 352361450 /nfs/dbraw/zinc/36/14/50/352361450.db2.gz HNUJZAJMUKJWRZ-DTWKUNHWSA-N 1 0 153.225 0.971 10 30 ACEERO C=CC[C@H](O)[C@@H]1C=C[C@@H]([NH3+])C1 575491272 352361455 /nfs/dbraw/zinc/36/14/55/352361455.db2.gz GMKQHXINNSCAEP-HLTSFMKQSA-N 1 0 153.225 0.827 10 30 ACEERO C#C[C@H](O)[C@]1(CC)CCC[NH2+]1 575491300 352361456 /nfs/dbraw/zinc/36/14/56/352361456.db2.gz HCUDEJIKEITSFC-IUCAKERBSA-N 1 0 153.225 0.513 10 30 ACEERO C#CC[C@H]([NH3+])[C@H](O)C1CCC1 575491278 352361462 /nfs/dbraw/zinc/36/14/62/352361462.db2.gz GPUABHLCNIRTDN-DTWKUNHWSA-N 1 0 153.225 0.498 10 30 ACEERO C#CC[C@H](O)C1([NH3+])CCCC1 575491296 352361511 /nfs/dbraw/zinc/36/15/11/352361511.db2.gz GYPQUSVVAVPFGW-QMMMGPOBSA-N 1 0 153.225 0.642 10 30 ACEERO C=C(C)[C@H](O)C1=CC[C@H]([NH3+])C1 575491321 352361512 /nfs/dbraw/zinc/36/15/12/352361512.db2.gz HNUJZAJMUKJWRZ-IUCAKERBSA-N 1 0 153.225 0.971 10 30 ACEERO C=C(C)[C@H](O)C1=CC[C@@H]([NH3+])C1 575491319 352361536 /nfs/dbraw/zinc/36/15/36/352361536.db2.gz HNUJZAJMUKJWRZ-BDAKNGLRSA-N 1 0 153.225 0.971 10 30 ACEERO CC#CC[C@H](O)[C@@H](C)[NH3+] 575491341 352361549 /nfs/dbraw/zinc/36/15/49/352361549.db2.gz IMTIIZDEHYVVEW-RQJHMYQMSA-N 1 0 127.187 0.108 10 30 ACEERO C#CC[C@@H](O)C1([NH3+])CCCC1 575491295 352361553 /nfs/dbraw/zinc/36/15/53/352361553.db2.gz GYPQUSVVAVPFGW-MRVPVSSYSA-N 1 0 153.225 0.642 10 30 ACEERO C#C[C@@H](O)C1(C[NH3+])CCC1 575491407 352361876 /nfs/dbraw/zinc/36/18/76/352361876.db2.gz AOYMMUZCNAIGKC-SSDOTTSWSA-N 1 0 139.198 0.110 10 30 ACEERO C#CC[C@@H]([NH3+])[C@@H](O)C(=C)C 575491396 352361805 /nfs/dbraw/zinc/36/18/05/352361805.db2.gz JWTFXXAPXSGKCV-SFYZADRCSA-N 1 0 139.198 0.274 10 30 ACEERO C[C@H]([NH3+])[C@@H](O)C#Cc1ccccc1 575491390 352361910 /nfs/dbraw/zinc/36/19/10/352361910.db2.gz JETXGHZQQVDALS-ONGXEEELSA-N 1 0 175.231 0.746 10 30 ACEERO C#CC[C@H]([NH3+])[C@H](O)C(=C)C 575491395 352362040 /nfs/dbraw/zinc/36/20/40/352362040.db2.gz JWTFXXAPXSGKCV-JGVFFNPUSA-N 1 0 139.198 0.274 10 30 ACEERO C#CC[C@H]([NH3+])[C@@H](O)C(=C)C 575491397 352362035 /nfs/dbraw/zinc/36/20/35/352362035.db2.gz JWTFXXAPXSGKCV-YUMQZZPRSA-N 1 0 139.198 0.274 10 30 ACEERO C[C@H]([NH3+])[C@H](O)C#Cc1ccccc1 575491387 352362080 /nfs/dbraw/zinc/36/20/80/352362080.db2.gz JETXGHZQQVDALS-GXSJLCMTSA-N 1 0 175.231 0.746 10 30 ACEERO C#CC[C@@H]([NH3+])[C@H](O)C(=C)C 575491394 352362145 /nfs/dbraw/zinc/36/21/45/352362145.db2.gz JWTFXXAPXSGKCV-HTQZYQBOSA-N 1 0 139.198 0.274 10 30 ACEERO C=C([C@@H](O)[C@@H](C)[NH3+])C(F)(F)F 575491383 352362168 /nfs/dbraw/zinc/36/21/68/352362168.db2.gz JCUIYKUUACSDJC-RFZPGFLSSA-N 1 0 169.146 0.813 10 30 ACEERO C[C@@H]([NH3+])[C@@H](O)C#Cc1ccccc1 575491388 352362174 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HCKQMXIBLABQCS-CSMHCCOUSA-N 1 0 141.214 0.531 10 30 ACEERO C=C[C@H](O)[C@H]1CC[NH2+][C@H]1C 575493203 352371479 /nfs/dbraw/zinc/37/14/79/352371479.db2.gz HCKQMXIBLABQCS-FXQIFTODSA-N 1 0 141.214 0.531 10 30 ACEERO C#C[C@H](O)[C@H]1CCC[C@H]1C[NH3+] 575493208 352371538 /nfs/dbraw/zinc/37/15/38/352371538.db2.gz HEHTWXHFYRCEPU-CIUDSAMLSA-N 1 0 153.225 0.356 10 30 ACEERO C#C[C@H](O)[C@@H]1CCC[C@H]1C[NH3+] 575493211 352371558 /nfs/dbraw/zinc/37/15/58/352371558.db2.gz HEHTWXHFYRCEPU-YIZRAAEISA-N 1 0 153.225 0.356 10 30 ACEERO C#C[C@@H](O)[C@H]1CCC[C@H]1C[NH3+] 575493210 352371622 /nfs/dbraw/zinc/37/16/22/352371622.db2.gz HEHTWXHFYRCEPU-XHNCKOQMSA-N 1 0 153.225 0.356 10 30 ACEERO C#C[C@@H](O)[C@@H]1CCC[C@H]1C[NH3+] 575493209 352371624 /nfs/dbraw/zinc/37/16/24/352371624.db2.gz HEHTWXHFYRCEPU-DJLDLDEBSA-N 1 0 153.225 0.356 10 30 ACEERO C#C[C@@H](O)c1ccc2c(c1)C[NH2+]C2 575493268 352371665 /nfs/dbraw/zinc/37/16/65/352371665.db2.gz IACUYKSYGNLYGG-LLVKDONJSA-N 1 0 173.215 0.956 10 30 ACEERO 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/nfs/dbraw/zinc/37/27/97/352372797.db2.gz GHCDDZGUEWODLH-SECBINFHSA-N 1 0 181.283 0.959 10 30 ACEERO C#CC[C@@H](O)C1([NH2+]C)CCC1 575493445 352372829 /nfs/dbraw/zinc/37/28/29/352372829.db2.gz DAEHFBISFNMMKI-MRVPVSSYSA-N 1 0 153.225 0.513 10 30 ACEERO CNC(N=N)NCC1CC(C)C1 575493444 352372930 /nfs/dbraw/zinc/37/29/30/352372930.db2.gz NOGBABQTOSWLKZ-UHFFFAOYSA-N 1 0 170.260 0.071 10 30 ACEERO C=C[C@H](O)C1([NH2+]C)CCC1 575493472 352372979 /nfs/dbraw/zinc/37/29/79/352372979.db2.gz DYBSFSUULXOOPE-ZETCQYMHSA-N 1 0 141.214 0.675 10 30 ACEERO C#CC[C@H](O)C1([NH2+]C)CCC1 575493446 352373084 /nfs/dbraw/zinc/37/30/84/352373084.db2.gz DAEHFBISFNMMKI-QMMMGPOBSA-N 1 0 153.225 0.513 10 30 ACEERO C=C[C@@H](O)C1([NH2+]C)CCC1 575493470 352373152 /nfs/dbraw/zinc/37/31/52/352373152.db2.gz DYBSFSUULXOOPE-SSDOTTSWSA-N 1 0 141.214 0.675 10 30 ACEERO CC(C)(C[NH3+])N1CCC[C@@H](C#N)C1 575493500 352373159 /nfs/dbraw/zinc/37/31/59/352373159.db2.gz GHCDDZGUEWODLH-VIFPVBQESA-N 1 0 181.283 0.959 10 30 ACEERO CC#CC[C@H](O)[C@H]1CC[NH2+][C@H]1C 575493562 352373576 /nfs/dbraw/zinc/37/35/76/352373576.db2.gz JBBZMNKKPLFJDD-GUBZILKMSA-N 1 0 167.252 0.759 10 30 ACEERO CC#CC[C@H](O)[C@@H]1CC[NH2+][C@H]1C 575493560 352373707 /nfs/dbraw/zinc/37/37/07/352373707.db2.gz JBBZMNKKPLFJDD-AEJSXWLSSA-N 1 0 167.252 0.759 10 30 ACEERO CC#CC[C@H](O)[C@H]1CC[NH2+][C@@H]1C 575493563 352373724 /nfs/dbraw/zinc/37/37/24/352373724.db2.gz JBBZMNKKPLFJDD-UTLUCORTSA-N 1 0 167.252 0.759 10 30 ACEERO CC#CC[C@H](O)[C@@H]1CC[NH2+][C@@H]1C 575493561 352373805 /nfs/dbraw/zinc/37/38/05/352373805.db2.gz JBBZMNKKPLFJDD-BBBLOLIVSA-N 1 0 167.252 0.759 10 30 ACEERO C#C[C@H](O)[C@H]1CCCC[C@@H]1C[NH3+] 575493727 352374107 /nfs/dbraw/zinc/37/41/07/352374107.db2.gz LBVIPHBYTGTOKZ-UTLUCORTSA-N 1 0 167.252 0.746 10 30 ACEERO C#C[C@H](O)[C@@H]1CCCC[C@@H]1C[NH3+] 575493723 352374149 /nfs/dbraw/zinc/37/41/49/352374149.db2.gz LBVIPHBYTGTOKZ-BBBLOLIVSA-N 1 0 167.252 0.746 10 30 ACEERO C#C[C@H](O)[C@H]1CCCC[C@H]1C[NH3+] 575493724 352374154 /nfs/dbraw/zinc/37/41/54/352374154.db2.gz LBVIPHBYTGTOKZ-GUBZILKMSA-N 1 0 167.252 0.746 10 30 ACEERO C=C[C@H](O)C1(C)C[NH2+]C1 575493669 352374319 /nfs/dbraw/zinc/37/43/19/352374319.db2.gz KNUWYAMDZFEAMU-LURJTMIESA-N 1 0 127.187 0.143 10 30 ACEERO C#C[C@H](O)[C@@H]1CCCC[C@H]1C[NH3+] 575493715 352374476 /nfs/dbraw/zinc/37/44/76/352374476.db2.gz LBVIPHBYTGTOKZ-AEJSXWLSSA-N 1 0 167.252 0.746 10 30 ACEERO C=C[C@@H](O)C1(C)C[NH2+]C1 575493670 352374488 /nfs/dbraw/zinc/37/44/88/352374488.db2.gz KNUWYAMDZFEAMU-ZCFIWIBFSA-N 1 0 127.187 0.143 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)Nc1cnsc1 575493794 352374731 /nfs/dbraw/zinc/37/47/31/352374731.db2.gz USNHBJQWXGRKBL-ZETCQYMHSA-N 1 0 195.247 0.432 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)Nc1cnsc1 575493791 352374876 /nfs/dbraw/zinc/37/48/76/352374876.db2.gz USNHBJQWXGRKBL-SSDOTTSWSA-N 1 0 195.247 0.432 10 30 ACEERO C=C[C@@H](O)C[C@H]1CCC[NH2+]1 575493860 352374901 /nfs/dbraw/zinc/37/49/01/352374901.db2.gz KDDLUNUMAKOVDE-HTQZYQBOSA-N 1 0 141.214 0.675 10 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/nfs/dbraw/zinc/37/55/80/352375580.db2.gz KRWICIXHCYMRMR-MRVPVSSYSA-N 1 0 153.229 0.181 10 30 ACEERO C[C@@H](C[NH3+])N1CC[C@](C)(C#N)C1 575493976 352375671 /nfs/dbraw/zinc/37/56/71/352375671.db2.gz MOVQGXDEFSKNDS-DTWKUNHWSA-N 1 0 167.256 0.569 10 30 ACEERO C[C@H](C[NH3+])N1CC[C@@](C)(C#N)C1 575493974 352375733 /nfs/dbraw/zinc/37/57/33/352375733.db2.gz MOVQGXDEFSKNDS-BDAKNGLRSA-N 1 0 167.256 0.569 10 30 ACEERO C[C@H](C[NH3+])N1CCC[C@@H](C#N)C1 575494006 352375738 /nfs/dbraw/zinc/37/57/38/352375738.db2.gz OKAZHOSNIURBJA-BDAKNGLRSA-N 1 0 167.256 0.569 10 30 ACEERO C#C[C@H](O)C1([NH2+]C)CCC1 575494003 352375864 /nfs/dbraw/zinc/37/58/64/352375864.db2.gz NPMUGDPPDRZVAE-ZETCQYMHSA-N 1 0 139.198 0.123 10 30 ACEERO C#C[C@@H](O)C1([NH2+]C)CCC1 575494002 352375876 /nfs/dbraw/zinc/37/58/76/352375876.db2.gz NPMUGDPPDRZVAE-SSDOTTSWSA-N 1 0 139.198 0.123 10 30 ACEERO C[C@@]1(C#N)CCN(CC[NH3+])C1 575493907 352375929 /nfs/dbraw/zinc/37/59/29/352375929.db2.gz KRWICIXHCYMRMR-QMMMGPOBSA-N 1 0 153.229 0.181 10 30 ACEERO C[C@@H](C[NH3+])N1CCC[C@H](C#N)C1 575494007 352375952 /nfs/dbraw/zinc/37/59/52/352375952.db2.gz OKAZHOSNIURBJA-DTWKUNHWSA-N 1 0 167.256 0.569 10 30 ACEERO C[C@H](C[NH3+])N1CC[C@](C)(C#N)C1 575493979 352375963 /nfs/dbraw/zinc/37/59/63/352375963.db2.gz MOVQGXDEFSKNDS-RKDXNWHRSA-N 1 0 167.256 0.569 10 30 ACEERO C=C[C@H](O)[C@@H]1CCC[NH2+][C@@H]1C 575494049 352376273 /nfs/dbraw/zinc/37/62/73/352376273.db2.gz LJDILJSIDGHIIK-HLTSFMKQSA-N 1 0 155.241 0.921 10 30 ACEERO C=C[C@H](O)[C@@H]1CCC[NH2+][C@H]1C 575494051 352376368 /nfs/dbraw/zinc/37/63/68/352376368.db2.gz LJDILJSIDGHIIK-YIZRAAEISA-N 1 0 155.241 0.921 10 30 ACEERO C=CC[C@H](O)[C@@]1(C)CC[NH2+]C1 575494081 352376484 /nfs/dbraw/zinc/37/64/84/352376484.db2.gz LPFDBNZLRDMPER-IUCAKERBSA-N 1 0 155.241 0.923 10 30 ACEERO C=CC[C@@H](O)[C@@]1(C)CC[NH2+]C1 575494079 352376531 /nfs/dbraw/zinc/37/65/31/352376531.db2.gz LPFDBNZLRDMPER-BDAKNGLRSA-N 1 0 155.241 0.923 10 30 ACEERO C=C[C@H](O)[C@H]1CCC[NH2+][C@@H]1C 575494050 352376568 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ACEERO O=C(C[C@H]1CCCC[NH2+]1)NO 575495927 352384177 /nfs/dbraw/zinc/38/41/77/352384177.db2.gz FQCKHBUYVKJQJN-ZCFIWIBFSA-N 1 0 158.201 0.024 10 30 ACEERO N#CC1(CN2CCC([NH3+])CC2)CC1 575496768 352386486 /nfs/dbraw/zinc/38/64/86/352386486.db2.gz RQGQRMBWKDEESE-UHFFFAOYSA-N 1 0 179.267 0.713 10 30 ACEERO C#CC(=O)C[C@H]1CCCC[NH2+]1 575496188 352384717 /nfs/dbraw/zinc/38/47/17/352384717.db2.gz KTLJGVBCEDCHLM-MRVPVSSYSA-N 1 0 151.209 0.721 10 30 ACEERO C#CC(=O)C[C@@H]1CCCC[NH2+]1 575496189 352384558 /nfs/dbraw/zinc/38/45/58/352384558.db2.gz KTLJGVBCEDCHLM-QMMMGPOBSA-N 1 0 151.209 0.721 10 30 ACEERO C[C@H]1CN(CC2(C#N)CC2)C[C@@H]1[NH3+] 575497078 352388335 /nfs/dbraw/zinc/38/83/35/352388335.db2.gz VNVDZDACOKLNFL-IUCAKERBSA-N 1 0 179.267 0.569 10 30 ACEERO N#CC1(CN2CC[C@@H]([NH3+])C2)CC1 575496594 352385932 /nfs/dbraw/zinc/38/59/32/352385932.db2.gz PRMCWMBKISGTEA-MRVPVSSYSA-N 1 0 165.240 0.323 10 30 ACEERO N#CC1(CN2CCC[C@@H]([NH3+])C2)CC1 575496565 352385943 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XDQCOQKYHOUAKS-SFYZADRCSA-N 1 0 141.214 0.356 10 30 ACEERO C#C[C@H](O)[C@@H]1CCCCC[NH2+]1 575509261 352452540 /nfs/dbraw/zinc/45/25/40/352452540.db2.gz WRHDJCHUUSQDTL-IUCAKERBSA-N 1 0 153.225 0.513 10 30 ACEERO CC#CC[C@@H](O)[C@@H](C)C[NH3+] 575509281 352452585 /nfs/dbraw/zinc/45/25/85/352452585.db2.gz XDQCOQKYHOUAKS-JGVFFNPUSA-N 1 0 141.214 0.356 10 30 ACEERO C#C[C@@H](O)[C@H]1CCCCC[NH2+]1 575509263 352452620 /nfs/dbraw/zinc/45/26/20/352452620.db2.gz WRHDJCHUUSQDTL-RKDXNWHRSA-N 1 0 153.225 0.513 10 30 ACEERO CC#CC[C@@H](O)[C@H](C)C[NH3+] 575509278 352452625 /nfs/dbraw/zinc/45/26/25/352452625.db2.gz XDQCOQKYHOUAKS-HTQZYQBOSA-N 1 0 141.214 0.356 10 30 ACEERO C#C[C@@H](O)[C@@H]1CCCCC[NH2+]1 575509259 352452649 /nfs/dbraw/zinc/45/26/49/352452649.db2.gz WRHDJCHUUSQDTL-DTWKUNHWSA-N 1 0 153.225 0.513 10 30 ACEERO C[C@@H](C=O)N1CCC[N@H+](C)CC1 575509450 352452959 /nfs/dbraw/zinc/45/29/59/352452959.db2.gz NHLMWAFIXZFKRU-VIFPVBQESA-N 1 0 170.256 0.211 10 30 ACEERO C[C@H]1COCCN1[C@H](C)C=O 575509370 352452969 /nfs/dbraw/zinc/45/29/69/352452969.db2.gz MRWNTLQPEQMWBF-SFYZADRCSA-N 1 0 157.213 0.295 10 30 ACEERO C=C[C@H](O)[C@@H]1CC[C@H]([NH3+])C1 575509446 352453014 /nfs/dbraw/zinc/45/30/14/352453014.db2.gz YWNMJYTXEFHVFK-CSMHCCOUSA-N 1 0 141.214 0.661 10 30 ACEERO C[C@H](C=O)N1CCOC[C@H]1C 575509368 352453020 /nfs/dbraw/zinc/45/30/20/352453020.db2.gz MRWNTLQPEQMWBF-HTQZYQBOSA-N 1 0 157.213 0.295 10 30 ACEERO C[C@H](C=O)N1CCC[N@H+](C)CC1 575509444 352453250 /nfs/dbraw/zinc/45/32/50/352453250.db2.gz NHLMWAFIXZFKRU-SECBINFHSA-N 1 0 170.256 0.211 10 30 ACEERO C=C[C@H](O)[C@H]1CC[C@H]([NH3+])C1 575509447 352453303 /nfs/dbraw/zinc/45/33/03/352453303.db2.gz YWNMJYTXEFHVFK-FXQIFTODSA-N 1 0 141.214 0.661 10 30 ACEERO C=C[C@H](O)[C@@H]1CC[C@@H]([NH3+])C1 575509448 352453306 /nfs/dbraw/zinc/45/33/06/352453306.db2.gz YWNMJYTXEFHVFK-PRJMDXOYSA-N 1 0 141.214 0.661 10 30 ACEERO C[C@@H](C=O)N1CCOC[C@H]1C 575509369 352453330 /nfs/dbraw/zinc/45/33/30/352453330.db2.gz MRWNTLQPEQMWBF-JGVFFNPUSA-N 1 0 157.213 0.295 10 30 ACEERO C[C@@H](C=O)N1CCOC[C@@H]1C 575509371 352453339 /nfs/dbraw/zinc/45/33/39/352453339.db2.gz MRWNTLQPEQMWBF-YUMQZZPRSA-N 1 0 157.213 0.295 10 30 ACEERO C=C[C@H](O)[C@H]1CC[C@@H]([NH3+])C1 575509449 352453441 /nfs/dbraw/zinc/45/34/41/352453441.db2.gz YWNMJYTXEFHVFK-RNJXMRFFSA-N 1 0 141.214 0.661 10 30 ACEERO C#CC[C@H](O)[C@H]1CC[NH2+]C[C@H]1C 575509474 352453817 /nfs/dbraw/zinc/45/38/17/352453817.db2.gz ZTVSOKAXVTXBQM-UTLUCORTSA-N 1 0 167.252 0.616 10 30 ACEERO C#CC[C@H](O)[C@H]1CC[NH2+]C[C@@H]1C 575509473 352453831 /nfs/dbraw/zinc/45/38/31/352453831.db2.gz ZTVSOKAXVTXBQM-GUBZILKMSA-N 1 0 167.252 0.616 10 30 ACEERO C#CC[C@H](O)[C@@H]1CC[NH2+]C[C@@H]1C 575509471 352454031 /nfs/dbraw/zinc/45/40/31/352454031.db2.gz ZTVSOKAXVTXBQM-AEJSXWLSSA-N 1 0 167.252 0.616 10 30 ACEERO C#CC[C@H](O)[C@@H]1CC[NH2+]C[C@H]1C 575509472 352454189 /nfs/dbraw/zinc/45/41/89/352454189.db2.gz ZTVSOKAXVTXBQM-BBBLOLIVSA-N 1 0 167.252 0.616 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CC[C@@H](O)C(C)(C)C1 575509775 352455241 /nfs/dbraw/zinc/45/52/41/352455241.db2.gz PMESOTGXOVVCAH-DTWKUNHWSA-N 1 0 185.267 0.667 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CC[C@H](O)C(C)(C)C1 575509776 352455250 /nfs/dbraw/zinc/45/52/50/352455250.db2.gz PMESOTGXOVVCAH-IUCAKERBSA-N 1 0 185.267 0.667 10 30 ACEERO C=C1CN([C@@H](C)CC[NH3+])C1 575509744 352455313 /nfs/dbraw/zinc/45/53/13/352455313.db2.gz OPMUBLWEFGTHLJ-QMMMGPOBSA-N 1 0 140.230 0.596 10 30 ACEERO C[C@H](C=O)[N@@H+]1CC[C@@H](O)C(C)(C)C1 575509777 352455321 /nfs/dbraw/zinc/45/53/21/352455321.db2.gz PMESOTGXOVVCAH-RKDXNWHRSA-N 1 0 185.267 0.667 10 30 ACEERO C[C@H](C=O)[N@@H+]1CC[C@H](O)C(C)(C)C1 575509774 352455542 /nfs/dbraw/zinc/45/55/42/352455542.db2.gz PMESOTGXOVVCAH-BDAKNGLRSA-N 1 0 185.267 0.667 10 30 ACEERO C=C1CN([C@H](C)CC[NH3+])C1 575509743 352455572 /nfs/dbraw/zinc/45/55/72/352455572.db2.gz OPMUBLWEFGTHLJ-MRVPVSSYSA-N 1 0 140.230 0.596 10 30 ACEERO C[C@H](C=O)[N@@H+]1C[C@@H]2CC[C@@H](O)[C@H]2C1 575509878 352456138 /nfs/dbraw/zinc/45/61/38/352456138.db2.gz QJAWIMPVXIZONM-XFWSIPNHSA-N 1 0 183.251 0.277 10 30 ACEERO C[C@H](C=O)[N@@H+]1CC[C@H](O)C1(C)C 575509867 352456148 /nfs/dbraw/zinc/45/61/48/352456148.db2.gz QEBXYFBSXYWFMR-SFYZADRCSA-N 1 0 171.240 0.419 10 30 ACEERO C[C@@H]1CC[N@@H+]([C@H](C)C=O)C[C@@H]1O 575509871 352456174 /nfs/dbraw/zinc/45/61/74/352456174.db2.gz QHHOYPJZCUGFNO-HLTSFMKQSA-N 1 0 171.240 0.277 10 30 ACEERO C=C1CN([C@H]2CC[C@H]2C[NH3+])C1 575510119 352458240 /nfs/dbraw/zinc/45/82/40/352458240.db2.gz VVBOETIYMJSDKM-IUCAKERBSA-N 1 0 152.241 0.596 10 30 ACEERO C[C@H](C=O)[N@H+]1C[C@H]2[C@H](O)CC[C@H]2C1 575509877 352456192 /nfs/dbraw/zinc/45/61/92/352456192.db2.gz QJAWIMPVXIZONM-UTINFBMNSA-N 1 0 183.251 0.277 10 30 ACEERO CC#CCCN1CC[NH2+]CCC1=O 575509870 352456231 /nfs/dbraw/zinc/45/62/31/352456231.db2.gz QHCXMLVTCKVZNF-UHFFFAOYSA-N 1 0 180.251 0.222 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CC[C@@H](C)[C@H](O)C1 575509872 352456253 /nfs/dbraw/zinc/45/62/53/352456253.db2.gz QHHOYPJZCUGFNO-HRDYMLBCSA-N 1 0 171.240 0.277 10 30 ACEERO C[C@@H]1CC[N@@H+]([C@H](C)C=O)C[C@H]1O 575509873 352456271 /nfs/dbraw/zinc/45/62/71/352456271.db2.gz QHHOYPJZCUGFNO-IWSPIJDZSA-N 1 0 171.240 0.277 10 30 ACEERO C[C@H](C=O)[N@@H+]1C[C@@H]2CC[C@H](O)[C@H]2C1 575509875 352456321 /nfs/dbraw/zinc/45/63/21/352456321.db2.gz QJAWIMPVXIZONM-KATARQTJSA-N 1 0 183.251 0.277 10 30 ACEERO C=C1CCN([C@H](C)C[NH2+]C)C1 575509900 352456444 /nfs/dbraw/zinc/45/64/44/352456444.db2.gz QSEXVLHDRGNCTF-SECBINFHSA-N 1 0 154.257 0.856 10 30 ACEERO C=C1CCN([C@@H](C)C[NH2+]C)C1 575509901 352456489 /nfs/dbraw/zinc/45/64/89/352456489.db2.gz QSEXVLHDRGNCTF-VIFPVBQESA-N 1 0 154.257 0.856 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CC[C@H](O)C1(C)C 575509868 352456554 /nfs/dbraw/zinc/45/65/54/352456554.db2.gz QEBXYFBSXYWFMR-YUMQZZPRSA-N 1 0 171.240 0.419 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CC[C@@H](O)C1(C)C 575509866 352456589 /nfs/dbraw/zinc/45/65/89/352456589.db2.gz QEBXYFBSXYWFMR-JGVFFNPUSA-N 1 0 171.240 0.419 10 30 ACEERO C[C@H](C=O)[N@H+]1C[C@H]2[C@@H](O)CC[C@H]2C1 575509876 352456613 /nfs/dbraw/zinc/45/66/13/352456613.db2.gz QJAWIMPVXIZONM-RGOKHQFPSA-N 1 0 183.251 0.277 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CC[C@@H](C)[C@@H](O)C1 575509874 352456692 /nfs/dbraw/zinc/45/66/92/352456692.db2.gz QHHOYPJZCUGFNO-VGMNWLOBSA-N 1 0 171.240 0.277 10 30 ACEERO C[C@@H](C=O)N1CC[N@@H+]2CCC[C@H]2C1 575509966 352457173 /nfs/dbraw/zinc/45/71/73/352457173.db2.gz RQHIUCRKPBMHMC-UWVGGRQHSA-N 1 0 182.267 0.354 10 30 ACEERO C[C@H](C=O)[N@@H+]1CC[C@@H](O)C1(C)C 575509865 352456795 /nfs/dbraw/zinc/45/67/95/352456795.db2.gz QEBXYFBSXYWFMR-HTQZYQBOSA-N 1 0 171.240 0.419 10 30 ACEERO C[C@H](C=O)N1CC[N@@H+]2CCC[C@@H]2C1 575509965 352457112 /nfs/dbraw/zinc/45/71/12/352457112.db2.gz RQHIUCRKPBMHMC-NXEZZACHSA-N 1 0 182.267 0.354 10 30 ACEERO C[C@@H](C=O)N1CC[N@@H+]2CCC[C@@H]2C1 575509967 352457246 /nfs/dbraw/zinc/45/72/46/352457246.db2.gz RQHIUCRKPBMHMC-VHSXEESVSA-N 1 0 182.267 0.354 10 30 ACEERO C[C@H](C=O)N1CC[N@@H+]2CCC[C@H]2C1 575509968 352457392 /nfs/dbraw/zinc/45/73/92/352457392.db2.gz RQHIUCRKPBMHMC-ZJUUUORDSA-N 1 0 182.267 0.354 10 30 ACEERO C=C1CN([C@@H]2CC[C@H]2C[NH3+])C1 575510118 352457965 /nfs/dbraw/zinc/45/79/65/352457965.db2.gz VVBOETIYMJSDKM-DTWKUNHWSA-N 1 0 152.241 0.596 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CCC[C@@H](O)C1 575510143 352458088 /nfs/dbraw/zinc/45/80/88/352458088.db2.gz WSHDVPFLYCHIRQ-JGVFFNPUSA-N 1 0 157.213 0.031 10 30 ACEERO C=C1CN([C@H](C)C[NH2+]C)C1 575510127 352458209 /nfs/dbraw/zinc/45/82/09/352458209.db2.gz WEIGJMQYEWGGMA-MRVPVSSYSA-N 1 0 140.230 0.466 10 30 ACEERO C=C1CN([C@H]2CC[C@@H]2C[NH3+])C1 575510117 352458255 /nfs/dbraw/zinc/45/82/55/352458255.db2.gz VVBOETIYMJSDKM-BDAKNGLRSA-N 1 0 152.241 0.596 10 30 ACEERO C=C1CN([C@@H](C)C[NH2+]C)C1 575510128 352458276 /nfs/dbraw/zinc/45/82/76/352458276.db2.gz WEIGJMQYEWGGMA-QMMMGPOBSA-N 1 0 140.230 0.466 10 30 ACEERO C[C@H](C=O)[N@@H+]1CCC[C@@H](O)C1 575510142 352458299 /nfs/dbraw/zinc/45/82/99/352458299.db2.gz WSHDVPFLYCHIRQ-HTQZYQBOSA-N 1 0 157.213 0.031 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CCC[C@H](O)C1 575510145 352458339 /nfs/dbraw/zinc/45/83/39/352458339.db2.gz WSHDVPFLYCHIRQ-YUMQZZPRSA-N 1 0 157.213 0.031 10 30 ACEERO C[C@H](C=O)[N@@H+]1CCC[C@H](O)C1 575510144 352458349 /nfs/dbraw/zinc/45/83/49/352458349.db2.gz WSHDVPFLYCHIRQ-SFYZADRCSA-N 1 0 157.213 0.031 10 30 ACEERO C=C1CN([C@@H]2CC[C@@H]2C[NH3+])C1 575510120 352458355 /nfs/dbraw/zinc/45/83/55/352458355.db2.gz VVBOETIYMJSDKM-RKDXNWHRSA-N 1 0 152.241 0.596 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CC[C@@](C)(O)C1 575510235 352458621 /nfs/dbraw/zinc/45/86/21/352458621.db2.gz YKCCTABTTKYXPX-JGVFFNPUSA-N 1 0 157.213 0.031 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CC[C@H](O)[C@H](C)C1 575510211 352458716 /nfs/dbraw/zinc/45/87/16/352458716.db2.gz YBUCHZOTWXIRJU-VGMNWLOBSA-N 1 0 171.240 0.277 10 30 ACEERO C[C@H](C=O)[N@@H+]1CC[C@@](C)(O)C1 575510234 352458802 /nfs/dbraw/zinc/45/88/02/352458802.db2.gz YKCCTABTTKYXPX-HTQZYQBOSA-N 1 0 157.213 0.031 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CC[C@@H](O)[C@H](C)C1 575510209 352458854 /nfs/dbraw/zinc/45/88/54/352458854.db2.gz YBUCHZOTWXIRJU-HRDYMLBCSA-N 1 0 171.240 0.277 10 30 ACEERO C[C@H](C=O)[N@@H+]1CC[C@](C)(O)C1 575510236 352458929 /nfs/dbraw/zinc/45/89/29/352458929.db2.gz YKCCTABTTKYXPX-SFYZADRCSA-N 1 0 157.213 0.031 10 30 ACEERO C[C@@H]1C[N@H+]([C@H](C)C=O)CC[C@@H]1O 575510208 352458956 /nfs/dbraw/zinc/45/89/56/352458956.db2.gz YBUCHZOTWXIRJU-HLTSFMKQSA-N 1 0 171.240 0.277 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CC[C@](C)(O)C1 575510237 352459007 /nfs/dbraw/zinc/45/90/07/352459007.db2.gz YKCCTABTTKYXPX-YUMQZZPRSA-N 1 0 157.213 0.031 10 30 ACEERO C[C@@H]1C[N@H+]([C@H](C)C=O)CC[C@H]1O 575510210 352459082 /nfs/dbraw/zinc/45/90/82/352459082.db2.gz YBUCHZOTWXIRJU-IWSPIJDZSA-N 1 0 171.240 0.277 10 30 ACEERO C[C@H]1C[C@@H](C)C[N@H+]1[C@H](C)[C@H](N)C#N 575510294 352460021 /nfs/dbraw/zinc/46/00/21/352460021.db2.gz ZOZXLMMWVCBIMB-UTINFBMNSA-N 1 0 181.283 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CC#CC[C@H](O)[C@H]1[NH2+]CCO[C@H]1C 575525269 352533774 /nfs/dbraw/zinc/53/37/74/352533774.db2.gz YXMZJGIJWOSZGC-GUBZILKMSA-N 1 0 183.251 0.138 10 30 ACEERO C/[NH+]=C(/NN)C1(C(C)(F)F)CC1 575525505 352535143 /nfs/dbraw/zinc/53/51/43/352535143.db2.gz JYHSXIBNVIGJAG-UHFFFAOYSA-N 1 0 177.198 0.913 10 30 ACEERO CNC(N=N)NC1(C2CCC2)CC1 575525463 352535299 /nfs/dbraw/zinc/53/52/99/352535299.db2.gz GBQMOJUJFHRGIP-UHFFFAOYSA-N 1 0 182.271 0.358 10 30 ACEERO C/[NH+]=C(/NN)[C@]12CCC[C@H]1C2 575525652 352536088 /nfs/dbraw/zinc/53/60/88/352536088.db2.gz IHZPHRVETOUSJC-XPUUQOCRSA-N 1 0 153.229 0.668 10 30 ACEERO C=C(C)[C@H]([NH3+])[C@@H]1CN(C)C[C@H](C)O1 575525746 352536902 /nfs/dbraw/zinc/53/69/02/352536902.db2.gz MQTYMYXKCGQECH-GUBZILKMSA-N 1 0 184.283 0.609 10 30 ACEERO C=C(C)[C@H]([NH3+])[C@@H]1CN(C)C[C@@H](C)O1 575525747 352536936 /nfs/dbraw/zinc/53/69/36/352536936.db2.gz MQTYMYXKCGQECH-UTLUCORTSA-N 1 0 184.283 0.609 10 30 ACEERO CNC(NC1(C2CC2)CC1)=[NH+]C 575525790 352537159 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C#CC[C@H]([NH3+])[C@H]1CN(C)C[C@@H](C)O1 575526726 352540867 /nfs/dbraw/zinc/54/08/67/352540867.db2.gz YFIBFFFXUFOARW-KXUCPTDWSA-N 1 0 182.267 0.056 10 30 ACEERO C#CC[C@H]([NH3+])[C@H]1CN(C)C[C@H](C)O1 575526727 352540931 /nfs/dbraw/zinc/54/09/31/352540931.db2.gz YFIBFFFXUFOARW-LPEHRKFASA-N 1 0 182.267 0.056 10 30 ACEERO C#CC[C@H]([NH3+])[C@@H]1CN(C)C[C@@H](C)O1 575526729 352541095 /nfs/dbraw/zinc/54/10/95/352541095.db2.gz YFIBFFFXUFOARW-UTLUCORTSA-N 1 0 182.267 0.056 10 30 ACEERO C#CC[C@H]([NH3+])[C@@H]1CN(C)C[C@H](C)O1 575526724 352541184 /nfs/dbraw/zinc/54/11/84/352541184.db2.gz YFIBFFFXUFOARW-GUBZILKMSA-N 1 0 182.267 0.056 10 30 ACEERO C#C[C@H](O)[C@@]1(C(C)C)CC[NH2+]C1 575527052 352541605 /nfs/dbraw/zinc/54/16/05/352541605.db2.gz BUZGRQPLWVOPTK-UWVGGRQHSA-N 1 0 167.252 0.616 10 30 ACEERO C#C[C@@H](O)[C@]1(C(C)C)CC[NH2+]C1 575527051 352541705 /nfs/dbraw/zinc/54/17/05/352541705.db2.gz BUZGRQPLWVOPTK-NXEZZACHSA-N 1 0 167.252 0.616 10 30 ACEERO C#C[C@H](O)[C@]1(C(C)C)CC[NH2+]C1 575527053 352542240 /nfs/dbraw/zinc/54/22/40/352542240.db2.gz BUZGRQPLWVOPTK-VHSXEESVSA-N 1 0 167.252 0.616 10 30 ACEERO C#C[C@@H](O)[C@@]1(C(C)C)CC[NH2+]C1 575527054 352542412 /nfs/dbraw/zinc/54/24/12/352542412.db2.gz BUZGRQPLWVOPTK-ZJUUUORDSA-N 1 0 167.252 0.616 10 30 ACEERO C=CCC[C@@H]1COC[C@H]1[NH3+] 575527320 352542714 /nfs/dbraw/zinc/54/27/14/352542714.db2.gz CFVYZXYLKVNWGJ-HTQZYQBOSA-N 1 0 141.214 0.926 10 30 ACEERO CC#CC[C@H]1COC[C@@H]1[NH3+] 575527345 352542718 /nfs/dbraw/zinc/54/27/18/352542718.db2.gz CNOQFNMNQOATFO-YUMQZZPRSA-N 1 0 139.198 0.374 10 30 ACEERO C=CCC[C@@H]1COC[C@@H]1[NH3+] 575527324 352542808 /nfs/dbraw/zinc/54/28/08/352542808.db2.gz CFVYZXYLKVNWGJ-SFYZADRCSA-N 1 0 141.214 0.926 10 30 ACEERO C=CCC[C@H]1COC[C@@H]1[NH3+] 575527325 352542840 /nfs/dbraw/zinc/54/28/40/352542840.db2.gz CFVYZXYLKVNWGJ-YUMQZZPRSA-N 1 0 141.214 0.926 10 30 ACEERO C#CC[C@@H](O)C[C@@H]1CC[NH2+]C1 575527285 352542857 /nfs/dbraw/zinc/54/28/57/352542857.db2.gz GTYCVCRZHKCDSJ-DTWKUNHWSA-N 1 0 153.225 0.370 10 30 ACEERO C#C[C@H](O)[C@H]1CCC[C@@H]1C[NH3+] 575527321 352542861 /nfs/dbraw/zinc/54/28/61/352542861.db2.gz HEHTWXHFYRCEPU-VGMNWLOBSA-N 1 0 153.225 0.356 10 30 ACEERO CC#CC[C@H]1COC[C@H]1[NH3+] 575527343 352542870 /nfs/dbraw/zinc/54/28/70/352542870.db2.gz CNOQFNMNQOATFO-JGVFFNPUSA-N 1 0 139.198 0.374 10 30 ACEERO C=C[C@@H](O)C[C@H]1CC[NH2+]C1 575527331 352542883 /nfs/dbraw/zinc/54/28/83/352542883.db2.gz HJVGZCKSEXQLQV-HTQZYQBOSA-N 1 0 141.214 0.533 10 30 ACEERO C=CCC[C@H]1COC[C@H]1[NH3+] 575527322 352542896 /nfs/dbraw/zinc/54/28/96/352542896.db2.gz CFVYZXYLKVNWGJ-JGVFFNPUSA-N 1 0 141.214 0.926 10 30 ACEERO C#CC[C@@H](O)C[C@H]1CC[NH2+]C1 575527288 352542918 /nfs/dbraw/zinc/54/29/18/352542918.db2.gz GTYCVCRZHKCDSJ-RKDXNWHRSA-N 1 0 153.225 0.370 10 30 ACEERO CC#CC[C@@H]1COC[C@H]1[NH3+] 575527342 352542957 /nfs/dbraw/zinc/54/29/57/352542957.db2.gz CNOQFNMNQOATFO-HTQZYQBOSA-N 1 0 139.198 0.374 10 30 ACEERO C#CC[C@H](O)C[C@@H]1CC[NH2+]C1 575527287 352542968 /nfs/dbraw/zinc/54/29/68/352542968.db2.gz GTYCVCRZHKCDSJ-IUCAKERBSA-N 1 0 153.225 0.370 10 30 ACEERO C#C[C@H](O)[C@@H]1CCC[C@@H]1C[NH3+] 575527319 352542999 /nfs/dbraw/zinc/54/29/99/352542999.db2.gz HEHTWXHFYRCEPU-HLTSFMKQSA-N 1 0 153.225 0.356 10 30 ACEERO CC#CC[C@@H]1COC[C@@H]1[NH3+] 575527344 352543018 /nfs/dbraw/zinc/54/30/18/352543018.db2.gz CNOQFNMNQOATFO-SFYZADRCSA-N 1 0 139.198 0.374 10 30 ACEERO C#CC[C@H](O)C[C@H]1CC[NH2+]C1 575527283 352543033 /nfs/dbraw/zinc/54/30/33/352543033.db2.gz GTYCVCRZHKCDSJ-BDAKNGLRSA-N 1 0 153.225 0.370 10 30 ACEERO CC#CC[C@]1([NH3+])CCCOC1 575527397 352543377 /nfs/dbraw/zinc/54/33/77/352543377.db2.gz DCBJFMDROHZHSH-VIFPVBQESA-N 1 0 153.225 0.908 10 30 ACEERO C=C[C@H](O)C[C@H]1CC[NH2+]C1 575527417 352543252 /nfs/dbraw/zinc/54/32/52/352543252.db2.gz HJVGZCKSEXQLQV-SFYZADRCSA-N 1 0 141.214 0.533 10 30 ACEERO C=C(C)C[C@H]1COC[C@H]1[NH3+] 575527389 352543319 /nfs/dbraw/zinc/54/33/19/352543319.db2.gz DAWCCFIFFPNKLI-JGVFFNPUSA-N 1 0 141.214 0.926 10 30 ACEERO C=C[C@H](O)C[C@@H]1CC[NH2+]C1 575527419 352543337 /nfs/dbraw/zinc/54/33/37/352543337.db2.gz HJVGZCKSEXQLQV-YUMQZZPRSA-N 1 0 141.214 0.533 10 30 ACEERO CC#CCC[C@H]1COC[C@H]1[NH3+] 575527408 352543401 /nfs/dbraw/zinc/54/34/01/352543401.db2.gz DGOSNCOSRZFBKN-DTWKUNHWSA-N 1 0 153.225 0.764 10 30 ACEERO C=C(C)C[C@@H]1COC[C@H]1[NH3+] 575527388 352543418 /nfs/dbraw/zinc/54/34/18/352543418.db2.gz DAWCCFIFFPNKLI-HTQZYQBOSA-N 1 0 141.214 0.926 10 30 ACEERO CC#CCC[C@@H]1COC[C@@H]1[NH3+] 575527407 352543426 /nfs/dbraw/zinc/54/34/26/352543426.db2.gz DGOSNCOSRZFBKN-BDAKNGLRSA-N 1 0 153.225 0.764 10 30 ACEERO CC#CC[C@@]1([NH3+])CCCOC1 575527396 352543461 /nfs/dbraw/zinc/54/34/61/352543461.db2.gz DCBJFMDROHZHSH-SECBINFHSA-N 1 0 153.225 0.908 10 30 ACEERO C=C(C)C[C@H]1COC[C@@H]1[NH3+] 575527391 352543481 /nfs/dbraw/zinc/54/34/81/352543481.db2.gz DAWCCFIFFPNKLI-YUMQZZPRSA-N 1 0 141.214 0.926 10 30 ACEERO CC#CCC[C@@H]1COC[C@H]1[NH3+] 575527410 352543543 /nfs/dbraw/zinc/54/35/43/352543543.db2.gz DGOSNCOSRZFBKN-RKDXNWHRSA-N 1 0 153.225 0.764 10 30 ACEERO C=C(C)C[C@@H]1COC[C@@H]1[NH3+] 575527390 352543595 /nfs/dbraw/zinc/54/35/95/352543595.db2.gz DAWCCFIFFPNKLI-SFYZADRCSA-N 1 0 141.214 0.926 10 30 ACEERO CC#CCC[C@H]1COC[C@@H]1[NH3+] 575527409 352543606 /nfs/dbraw/zinc/54/36/06/352543606.db2.gz DGOSNCOSRZFBKN-IUCAKERBSA-N 1 0 153.225 0.764 10 30 ACEERO C=C[C@@H](O)C[C@@H]1CC[NH2+]C1 575527416 352543621 /nfs/dbraw/zinc/54/36/21/352543621.db2.gz HJVGZCKSEXQLQV-JGVFFNPUSA-N 1 0 141.214 0.533 10 30 ACEERO C=C[C@H](C)[C@@]1([NH3+])CCOC1 575527666 352543869 /nfs/dbraw/zinc/54/38/69/352543869.db2.gz HNCLIELGLJYQPT-JGVFFNPUSA-N 1 0 141.214 0.926 10 30 ACEERO C=C[C@H](C)[C@]1([NH3+])CCOC1 575527669 352543877 /nfs/dbraw/zinc/54/38/77/352543877.db2.gz HNCLIELGLJYQPT-YUMQZZPRSA-N 1 0 141.214 0.926 10 30 ACEERO C[C@H]([NH3+])C#Cc1cnn(C)c1Cl 575527677 352543880 /nfs/dbraw/zinc/54/38/80/352543880.db2.gz KBZGJPDIXAKKNL-LURJTMIESA-N 1 0 183.642 0.772 10 30 ACEERO CC#CC[C@]1([NH3+])CCOC1 575527658 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ACEERO C#CCCC[C@]1([NH3+])CCOC1 575527822 352545130 /nfs/dbraw/zinc/54/51/30/352545130.db2.gz LZRNGDOLGOIJKR-VIFPVBQESA-N 1 0 153.225 0.908 10 30 ACEERO C#C[C@@H](C)[NH2+][C@@H]1C[C@]1(C)OC 575527856 352545238 /nfs/dbraw/zinc/54/52/38/352545238.db2.gz DZVZTCBMEHIAHI-HLTSFMKQSA-N 1 0 153.225 0.775 10 30 ACEERO C#C[C@H](C)[NH2+][C@@H]1C[C@]1(C)OC 575527857 352545251 /nfs/dbraw/zinc/54/52/51/352545251.db2.gz DZVZTCBMEHIAHI-YIZRAAEISA-N 1 0 153.225 0.775 10 30 ACEERO C#C[C@H](O)c1ccc(C[NH3+])o1 575528113 352546131 /nfs/dbraw/zinc/54/61/31/352546131.db2.gz PDZKVAGDURXRAZ-ZETCQYMHSA-N 1 0 151.165 0.405 10 30 ACEERO C#CC(=O)[C@H](C[NH3+])C1CCC1 575528218 352546237 /nfs/dbraw/zinc/54/62/37/352546237.db2.gz HMTAGPFYWYUTOR-MRVPVSSYSA-N 1 0 151.209 0.564 10 30 ACEERO C#C[C@@H](O)c1ccc(C[NH3+])o1 575528107 352546279 /nfs/dbraw/zinc/54/62/79/352546279.db2.gz PDZKVAGDURXRAZ-SSDOTTSWSA-N 1 0 151.165 0.405 10 30 ACEERO C#CC(=O)[C@@H](C[NH3+])C1CCC1 575528219 352546577 /nfs/dbraw/zinc/54/65/77/352546577.db2.gz HMTAGPFYWYUTOR-QMMMGPOBSA-N 1 0 151.209 0.564 10 30 ACEERO C#CC[C@@H](O)C1CC([NH2+]C)C1 575528418 352547564 /nfs/dbraw/zinc/54/75/64/352547564.db2.gz SHGQYIBRNPXDDP-AMDVSUOASA-N 1 0 153.225 0.369 10 30 ACEERO C#CCC[C@]1([NH3+])CCCOC1 575528427 352547570 /nfs/dbraw/zinc/54/75/70/352547570.db2.gz NFLORHCQKWUWQD-VIFPVBQESA-N 1 0 153.225 0.908 10 30 ACEERO C#CCC[C@H]1COC[C@@H]1[NH3+] 575528431 352547744 /nfs/dbraw/zinc/54/77/44/352547744.db2.gz NGIKYIDPCNPROD-YUMQZZPRSA-N 1 0 139.198 0.374 10 30 ACEERO C#CCC[C@@]1([NH3+])CCCOC1 575528426 352547746 /nfs/dbraw/zinc/54/77/46/352547746.db2.gz NFLORHCQKWUWQD-SECBINFHSA-N 1 0 153.225 0.908 10 30 ACEERO C#CCC[C@@H]1COC[C@@H]1[NH3+] 575528430 352547752 /nfs/dbraw/zinc/54/77/52/352547752.db2.gz NGIKYIDPCNPROD-SFYZADRCSA-N 1 0 139.198 0.374 10 30 ACEERO C#CC[C@H](O)C1CC([NH2+]C)C1 575528420 352547802 /nfs/dbraw/zinc/54/78/02/352547802.db2.gz SHGQYIBRNPXDDP-HACHORDNSA-N 1 0 153.225 0.369 10 30 ACEERO 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161.632 0.852 10 30 ACEERO C=C(Cl)C[NH2+][C@H]1CC[C@H]1O 575539311 352599184 /nfs/dbraw/zinc/59/91/84/352599184.db2.gz YFSKZNDYJRWANC-NKWVEPMBSA-N 1 0 161.632 0.852 10 30 ACEERO C=C(Cl)C[NH2+][C@@H]1CC[C@@H]1O 575539314 352599248 /nfs/dbraw/zinc/59/92/48/352599248.db2.gz YFSKZNDYJRWANC-RQJHMYQMSA-N 1 0 161.632 0.852 10 30 ACEERO C=C(Cl)C[NH2+][C@H]1CC[C@@H]1O 575539310 352599439 /nfs/dbraw/zinc/59/94/39/352599439.db2.gz YFSKZNDYJRWANC-BQBZGAKWSA-N 1 0 161.632 0.852 10 30 ACEERO C#CC[C@H]([NH3+])[C@H]1COC[C@H]1C 575539641 352600600 /nfs/dbraw/zinc/60/06/00/352600600.db2.gz YRLHSFIKNDLXEZ-VGMNWLOBSA-N 1 0 153.225 0.620 10 30 ACEERO C[C@H](C=O)N1C[C@@H]2C[NH+](C)C[C@H]2C1 575539689 352600628 /nfs/dbraw/zinc/60/06/28/352600628.db2.gz ZJONKIULKNVOAS-UTLUCORTSA-N 1 0 182.267 0.067 10 30 ACEERO C#CC[C@H]([NH3+])[C@H]1COC[C@@H]1C 575539639 352600663 /nfs/dbraw/zinc/60/06/63/352600663.db2.gz YRLHSFIKNDLXEZ-CIUDSAMLSA-N 1 0 153.225 0.620 10 30 ACEERO C#CC[C@H]([NH3+])[C@@H]1COC[C@H]1C 575539640 352600750 /nfs/dbraw/zinc/60/07/50/352600750.db2.gz YRLHSFIKNDLXEZ-HLTSFMKQSA-N 1 0 153.225 0.620 10 30 ACEERO C#CC[C@H]([NH3+])[C@@H]1COC[C@@H]1C 575539642 352600780 /nfs/dbraw/zinc/60/07/80/352600780.db2.gz YRLHSFIKNDLXEZ-YIZRAAEISA-N 1 0 153.225 0.620 10 30 ACEERO C[C@H](C=O)N1C[C@H]2C[NH+](C)C[C@@H]2C1 575539688 352600814 /nfs/dbraw/zinc/60/08/14/352600814.db2.gz ZJONKIULKNVOAS-OPRDCNLKSA-N 1 0 182.267 0.067 10 30 ACEERO C[C@@H](C=O)N1C[C@H]2C[N@H+](C)C[C@H]2C1 575539687 352600927 /nfs/dbraw/zinc/60/09/27/352600927.db2.gz ZJONKIULKNVOAS-LPEHRKFASA-N 1 0 182.267 0.067 10 30 ACEERO C[C@H](C=O)N1C[C@H]2C[N@H+](C)C[C@H]2C1 575539686 352600951 /nfs/dbraw/zinc/60/09/51/352600951.db2.gz ZJONKIULKNVOAS-BBBLOLIVSA-N 1 0 182.267 0.067 10 30 ACEERO COCC#CCN1CCC[C@H]([NH3+])C1 575539732 352601211 /nfs/dbraw/zinc/60/12/11/352601211.db2.gz AWPDWLPFDNKTAA-JTQLQIEISA-N 1 0 182.267 0.059 10 30 ACEERO COCC#CCN1CC[C@H]([NH3+])[C@@H]1C 575539770 352601260 /nfs/dbraw/zinc/60/12/60/352601260.db2.gz COLUVEISNUFBQQ-UWVGGRQHSA-N 1 0 182.267 0.058 10 30 ACEERO COCC#CCN1CC[C@@H]([NH3+])[C@@H]1C 575539771 352601367 /nfs/dbraw/zinc/60/13/67/352601367.db2.gz COLUVEISNUFBQQ-VHSXEESVSA-N 1 0 182.267 0.058 10 30 ACEERO COCC#CCN1CC[C@@H]([NH3+])[C@H]1C 575539769 352601540 /nfs/dbraw/zinc/60/15/40/352601540.db2.gz COLUVEISNUFBQQ-NXEZZACHSA-N 1 0 182.267 0.058 10 30 ACEERO COCC#CCN1CC[C@H]([NH3+])[C@H]1C 575539772 352601556 /nfs/dbraw/zinc/60/15/56/352601556.db2.gz COLUVEISNUFBQQ-ZJUUUORDSA-N 1 0 182.267 0.058 10 30 ACEERO C#CC[C@@H](N)[C@H]1CCCC[N@H+]1C 575540139 352601895 /nfs/dbraw/zinc/60/18/95/352601895.db2.gz CONZBKOYTFQJQU-NXEZZACHSA-N 1 0 166.268 0.821 10 30 ACEERO C#CC[C@H](N)[C@H]1CCCC[N@H+]1C 575540141 352601930 /nfs/dbraw/zinc/60/19/30/352601930.db2.gz CONZBKOYTFQJQU-VHSXEESVSA-N 1 0 166.268 0.821 10 30 ACEERO C#CC[C@@H](N)[C@@H]1CCCC[N@H+]1C 575540142 352602251 /nfs/dbraw/zinc/60/22/51/352602251.db2.gz CONZBKOYTFQJQU-ZJUUUORDSA-N 1 0 166.268 0.821 10 30 ACEERO C#CC[C@H](N)[C@@H]1CCCC[N@H+]1C 575540140 352602367 /nfs/dbraw/zinc/60/23/67/352602367.db2.gz CONZBKOYTFQJQU-UWVGGRQHSA-N 1 0 166.268 0.821 10 30 ACEERO C#C[C@H](N)[C@@H]1CCCC[N@H+]1C 575540484 352603512 /nfs/dbraw/zinc/60/35/12/352603512.db2.gz FRLFHGJYUUIARY-IUCAKERBSA-N 1 0 152.241 0.431 10 30 ACEERO C#C[C@@H](N)[C@@H]1CCCC[N@H+]1C 575540479 352603612 /nfs/dbraw/zinc/60/36/12/352603612.db2.gz FRLFHGJYUUIARY-BDAKNGLRSA-N 1 0 152.241 0.431 10 30 ACEERO C#C[C@@H](N)[C@H]1CCCC[N@H+]1C 575540486 352603673 /nfs/dbraw/zinc/60/36/73/352603673.db2.gz FRLFHGJYUUIARY-RKDXNWHRSA-N 1 0 152.241 0.431 10 30 ACEERO C#C[C@H](N)[C@H]1CCCC[N@H+]1C 575540482 352603746 /nfs/dbraw/zinc/60/37/46/352603746.db2.gz FRLFHGJYUUIARY-DTWKUNHWSA-N 1 0 152.241 0.431 10 30 ACEERO C=C1CN(c2cc(C[NH3+])ncn2)C1 575540354 352603755 /nfs/dbraw/zinc/60/37/55/352603755.db2.gz AETCNYSIKURHDR-UHFFFAOYSA-N 1 0 176.223 0.312 10 30 ACEERO C[N@@H+]1C[C@H]2C[NH+](CCS)C[C@H]2C1 575541253 352607062 /nfs/dbraw/zinc/60/70/62/352607062.db2.gz ARIQEEQXUQJMCC-DTORHVGOSA-N 1 0 186.324 0.410 10 30 ACEERO C=C1CN(C[C@H]2C[NH2+]CCOC2)C1 575541241 352607273 /nfs/dbraw/zinc/60/72/73/352607273.db2.gz JGTTZCNBVJOTIZ-SNVBAGLBSA-N 1 0 182.267 0.094 10 30 ACEERO C=C1CN(C[C@@H]2C[NH2+]CCOC2)C1 575541240 352607316 /nfs/dbraw/zinc/60/73/16/352607316.db2.gz JGTTZCNBVJOTIZ-JTQLQIEISA-N 1 0 182.267 0.094 10 30 ACEERO C#CC(=O)CCC1C[NH2+]C1 575541512 352607656 /nfs/dbraw/zinc/60/76/56/352607656.db2.gz IQKHXPAGKUQXCX-UHFFFAOYSA-N 1 0 137.182 0.188 10 30 ACEERO SCC[NH+]1CC2(COC2)C1 575542236 352610410 /nfs/dbraw/zinc/61/04/10/352610410.db2.gz NKMXBKAQEYOQIU-UHFFFAOYSA-N 1 0 159.254 0.248 10 30 ACEERO C#CC[NH2+][C@@H]1CCCC[C@@]1(C)O 575542570 352610791 /nfs/dbraw/zinc/61/07/91/352610791.db2.gz QBHQVHZCDRSMPR-NXEZZACHSA-N 1 0 167.252 0.903 10 30 ACEERO C#CC(=O)[C@H]1CC[C@H]([NH3+])CC1 575542607 352611439 /nfs/dbraw/zinc/61/14/39/352611439.db2.gz VXCMNKYJURZFMZ-ZKCHVHJHSA-N 1 0 151.209 0.706 10 30 ACEERO 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/nfs/dbraw/zinc/61/42/27/352614227.db2.gz OOFUJXATZRPZCR-VGMNWLOBSA-N 1 0 153.225 0.490 10 30 ACEERO C#C[C@H]([NH2+]C)[C@@H]1COC[C@@H]1C 575543312 352614331 /nfs/dbraw/zinc/61/43/31/352614331.db2.gz OOFUJXATZRPZCR-YIZRAAEISA-N 1 0 153.225 0.490 10 30 ACEERO C#C[C@H]([NH2+]C)[C@@H]1COC[C@H]1C 575543310 352614355 /nfs/dbraw/zinc/61/43/55/352614355.db2.gz OOFUJXATZRPZCR-HLTSFMKQSA-N 1 0 153.225 0.490 10 30 ACEERO C#C[C@H]([NH2+]C)[C@H]1COC[C@@H]1C 575543309 352614411 /nfs/dbraw/zinc/61/44/11/352614411.db2.gz OOFUJXATZRPZCR-CIUDSAMLSA-N 1 0 153.225 0.490 10 30 ACEERO C[C@H]1CC[C@@H](C)N1C[C@@H](N)C#N 575544380 352617810 /nfs/dbraw/zinc/61/78/10/352617810.db2.gz DXLNFBBHQIOQFH-YIZRAAEISA-N 1 0 167.256 0.710 10 30 ACEERO C[C@@H]1CC[C@@H](C)N1C[C@@H](N)C#N 575544377 352617897 /nfs/dbraw/zinc/61/78/97/352617897.db2.gz DXLNFBBHQIOQFH-HLTSFMKQSA-N 1 0 167.256 0.710 10 30 ACEERO C[C@@H]1CC[C@@H](C)N1C[C@H](N)C#N 575544379 352617953 /nfs/dbraw/zinc/61/79/53/352617953.db2.gz 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VNCVJEJTCUMBTH-KAVNDROISA-N 1 0 141.214 0.925 10 30 ACEERO C/C=C/C(=O)[C@H]1OCC[C@H]1[NH3+] 575579102 352770619 /nfs/dbraw/zinc/77/06/19/352770619.db2.gz XTCSGLPSQMTYEF-YERYOPKQSA-N 1 0 155.197 0.248 10 30 ACEERO C/C=C/C(=O)[C@@H]1OCC[C@H]1[NH3+] 575579094 352770664 /nfs/dbraw/zinc/77/06/64/352770664.db2.gz XTCSGLPSQMTYEF-KXXRLVDTSA-N 1 0 155.197 0.248 10 30 ACEERO C/C=C/C(=O)[C@H]1OCC[C@@H]1[NH3+] 575579106 352770809 /nfs/dbraw/zinc/77/08/09/352770809.db2.gz XTCSGLPSQMTYEF-ZSSFWIJDSA-N 1 0 155.197 0.248 10 30 ACEERO C/C=C/C(=O)[C@@H]1OCC[C@@H]1[NH3+] 575579092 352770963 /nfs/dbraw/zinc/77/09/63/352770963.db2.gz XTCSGLPSQMTYEF-BBASVKDPSA-N 1 0 155.197 0.248 10 30 ACEERO C/C=C/C(=O)[C@H](C)[NH2+]C 575579272 352771609 /nfs/dbraw/zinc/77/16/09/352771609.db2.gz KBDQGBCRIXQJFU-OVCGOVNKSA-N 1 0 127.187 0.740 10 30 ACEERO C/C=C/C(=O)C1CC([NH3+])C1 575579225 352771661 /nfs/dbraw/zinc/77/16/61/352771661.db2.gz HXZJSXHEZZIHRZ-NSCUHMNNSA-N 1 0 139.198 0.869 10 30 ACEERO C#CC[NH2+]C1CCC(C)(O)CC1 575579394 352772268 /nfs/dbraw/zinc/77/22/68/352772268.db2.gz XYDFXJSCWICPMP-UHFFFAOYSA-N 1 0 167.252 0.903 10 30 ACEERO C=C(C)C(=O)[C@@H]1OCC[C@@H]1[NH3+] 575579812 352773453 /nfs/dbraw/zinc/77/34/53/352773453.db2.gz NPYYABBUQGFVKB-POYBYMJQSA-N 1 0 155.197 0.248 10 30 ACEERO C/C=C/C(=O)[C@H]1CC[NH2+]C1 575579844 352773876 /nfs/dbraw/zinc/77/38/76/352773876.db2.gz OTLGUNKJFGBIAH-AIYRYJHASA-N 1 0 139.198 0.741 10 30 ACEERO C/C=C/C(=O)[C@@H]1CC[NH2+]C1 575579845 352773965 /nfs/dbraw/zinc/77/39/65/352773965.db2.gz OTLGUNKJFGBIAH-TYWZFMJISA-N 1 0 139.198 0.741 10 30 ACEERO C/C=C/C(=O)[C@H]([NH3+])C1CC1 575580083 352775288 /nfs/dbraw/zinc/77/52/88/352775288.db2.gz UEFKPQWIFMSEFE-UFUPEUMYSA-N 1 0 139.198 0.869 10 30 ACEERO C/C=C/C(=O)[C@@H]([NH3+])C1CC1 575580082 352775312 /nfs/dbraw/zinc/77/53/12/352775312.db2.gz UEFKPQWIFMSEFE-SGJFDWMWSA-N 1 0 139.198 0.869 10 30 ACEERO CC#CCC(=O)[C@@H]1OCC[C@@H]1[NH3+] 575580197 352775742 /nfs/dbraw/zinc/77/57/42/352775742.db2.gz WRRMSZFBUHOGCT-IONNQARKSA-N 1 0 167.208 0.085 10 30 ACEERO C/C=C/C(=O)[C@@H](C)[NH3+] 575580140 352775765 /nfs/dbraw/zinc/77/57/65/352775765.db2.gz VKRYLLHOZUQABV-QLSVQJPWSA-N 1 0 113.160 0.479 10 30 ACEERO C/C=C/C(=O)C12CC(C[NH2+]1)C2 575580195 352775851 /nfs/dbraw/zinc/77/58/51/352775851.db2.gz WQVHFRMVXYICBE-NSCUHMNNSA-N 1 0 151.209 0.884 10 30 ACEERO C/C=C/C(=O)[C@H](C)[NH3+] 575580136 352775857 /nfs/dbraw/zinc/77/58/57/352775857.db2.gz VKRYLLHOZUQABV-BHYDHMSTSA-N 1 0 113.160 0.479 10 30 ACEERO C#C[C@H]([NH3+])[C@@]1(C)C[C@H]1C 575582352 352787353 /nfs/dbraw/zinc/78/73/53/352787353.db2.gz FBEUKAIPZUHZSI-CSMHCCOUSA-N 1 0 123.199 0.993 10 30 ACEERO C#C[C@H]([NH3+])[C@]1(C)C[C@H]1C 575582354 352787394 /nfs/dbraw/zinc/78/73/94/352787394.db2.gz FBEUKAIPZUHZSI-GJMOJQLCSA-N 1 0 123.199 0.993 10 30 ACEERO C#C[C@H]([NH3+])[C@@]1(C)C[C@@H]1C 575582353 352787525 /nfs/dbraw/zinc/78/75/25/352787525.db2.gz FBEUKAIPZUHZSI-FXQIFTODSA-N 1 0 123.199 0.993 10 30 ACEERO C#C[C@H]([NH3+])[C@]1(C)C[C@@H]1C 575582351 352787911 /nfs/dbraw/zinc/78/79/11/352787911.db2.gz FBEUKAIPZUHZSI-BIIVOSGPSA-N 1 0 123.199 0.993 10 30 ACEERO C#CC[C@@]1([NH3+])C[C@H]1C 575582406 352788271 /nfs/dbraw/zinc/78/82/71/352788271.db2.gz KHXMCLKGWOCWGG-RNFRBKRXSA-N 1 0 109.172 0.747 10 30 ACEERO C#CC[C@]1([NH3+])C[C@@H]1C 575582404 352788360 /nfs/dbraw/zinc/78/83/60/352788360.db2.gz KHXMCLKGWOCWGG-BQBZGAKWSA-N 1 0 109.172 0.747 10 30 ACEERO C#CC[C@@]1([NH3+])C[C@@H]1C 575582405 352788496 /nfs/dbraw/zinc/78/84/96/352788496.db2.gz KHXMCLKGWOCWGG-NKWVEPMBSA-N 1 0 109.172 0.747 10 30 ACEERO C#CC[C@]1([NH3+])C[C@H]1C 575582407 352788566 /nfs/dbraw/zinc/78/85/66/352788566.db2.gz KHXMCLKGWOCWGG-RQJHMYQMSA-N 1 0 109.172 0.747 10 30 ACEERO C[C@H](C#N)OCC1([NH3+])CC1 575583167 352791592 /nfs/dbraw/zinc/79/15/92/352791592.db2.gz KUCOQDBJJWLIFB-ZCFIWIBFSA-N 1 0 140.186 0.406 10 30 ACEERO C[C@@H](C#N)OCC1([NH3+])CC1 575583166 352791632 /nfs/dbraw/zinc/79/16/32/352791632.db2.gz KUCOQDBJJWLIFB-LURJTMIESA-N 1 0 140.186 0.406 10 30 ACEERO C=C(C)C(=O)[C@H]1OCC[C@@H]1[NH3+] 575583888 352794990 /nfs/dbraw/zinc/79/49/90/352794990.db2.gz NPYYABBUQGFVKB-XPUUQOCRSA-N 1 0 155.197 0.248 10 30 ACEERO C=C[C@H]([NH2+]C)c1cccnn1 575583867 352795001 /nfs/dbraw/zinc/79/50/01/352795001.db2.gz NBUDTLUTKVORGW-ZETCQYMHSA-N 1 0 149.197 0.923 10 30 ACEERO C=C(C)C(=O)[C@@H]1OCC[C@H]1[NH3+] 575583882 352795150 /nfs/dbraw/zinc/79/51/50/352795150.db2.gz NPYYABBUQGFVKB-HTRCEHHLSA-N 1 0 155.197 0.248 10 30 ACEERO C=C(C)C(=O)[C@H]1OCC[C@H]1[NH3+] 575583885 352795170 /nfs/dbraw/zinc/79/51/70/352795170.db2.gz NPYYABBUQGFVKB-SVRRBLITSA-N 1 0 155.197 0.248 10 30 ACEERO C=C[C@@H]([NH2+]C)c1cccnn1 575583866 352795192 /nfs/dbraw/zinc/79/51/92/352795192.db2.gz NBUDTLUTKVORGW-SSDOTTSWSA-N 1 0 149.197 0.923 10 30 ACEERO CC#CCOCC1([NH3+])CC1 575584036 352795390 /nfs/dbraw/zinc/79/53/90/352795390.db2.gz RFVMHAGPHIIVJP-UHFFFAOYSA-N 1 0 139.198 0.518 10 30 ACEERO O=CC[N@@H+]1CCC12CCOCC2 575584197 352795782 /nfs/dbraw/zinc/79/57/82/352795782.db2.gz OGGKXPCQHSJCIV-UHFFFAOYSA-N 1 0 169.224 0.440 10 30 ACEERO CC#CC[C@H]([NH3+])c1cccnn1 575584238 352795842 /nfs/dbraw/zinc/79/58/42/352795842.db2.gz OYIIFUUVODZSSG-QMMMGPOBSA-N 1 0 161.208 0.890 10 30 ACEERO CC#CC[C@@H]([NH3+])c1cccnn1 575584236 352796013 /nfs/dbraw/zinc/79/60/13/352796013.db2.gz OYIIFUUVODZSSG-MRVPVSSYSA-N 1 0 161.208 0.890 10 30 ACEERO C[C@@H](C=O)[N@@H+]1CCC12CCOCC2 575584195 352796082 /nfs/dbraw/zinc/79/60/82/352796082.db2.gz OFKMVGLQEYTWOW-VIFPVBQESA-N 1 0 183.251 0.829 10 30 ACEERO C[C@H](C=O)[N@@H+]1CCC12CCOCC2 575584194 352796237 /nfs/dbraw/zinc/79/62/37/352796237.db2.gz OFKMVGLQEYTWOW-SECBINFHSA-N 1 0 183.251 0.829 10 30 ACEERO CC(C)=CC(=O)[C@H]1OCC[C@H]1[NH3+] 575585002 352799892 /nfs/dbraw/zinc/79/98/92/352799892.db2.gz SCQGPJTYQWTRGQ-APPZFPTMSA-N 1 0 169.224 0.638 10 30 ACEERO C=C[C@H]([NH3+])c1cccnn1 575585000 352799917 /nfs/dbraw/zinc/79/99/17/352799917.db2.gz RZHPGBOSUZCKRX-LURJTMIESA-N 1 0 135.170 0.662 10 30 ACEERO C=C[C@@H]([NH3+])c1cccnn1 575585001 352799924 /nfs/dbraw/zinc/79/99/24/352799924.db2.gz RZHPGBOSUZCKRX-ZCFIWIBFSA-N 1 0 135.170 0.662 10 30 ACEERO CC(C)=CC(=O)[C@H]1OCC[C@@H]1[NH3+] 575585003 352800151 /nfs/dbraw/zinc/80/01/51/352800151.db2.gz SCQGPJTYQWTRGQ-CBAPKCEASA-N 1 0 169.224 0.638 10 30 ACEERO CC(C)=CC(=O)[C@@H]1OCC[C@H]1[NH3+] 575585004 352800155 /nfs/dbraw/zinc/80/01/55/352800155.db2.gz SCQGPJTYQWTRGQ-VXNVDRBHSA-N 1 0 169.224 0.638 10 30 ACEERO SCC[N@@H+]1CC[C@H]2COC[C@@H]2C1 575585123 352800949 /nfs/dbraw/zinc/80/09/49/352800949.db2.gz AYXBPBWWEVVLLD-IUCAKERBSA-N 1 0 187.308 0.885 10 30 ACEERO C#C[C@@H](C)[NH2+][C@@H]1CC[C@H]1O 575585148 352801021 /nfs/dbraw/zinc/80/10/21/352801021.db2.gz BKJAUDZAZVPXJA-BWZBUEFSSA-N 1 0 139.198 0.121 10 30 ACEERO SCC[N@@H+]1CC[C@@H]2COC[C@@H]2C1 575585121 352801046 /nfs/dbraw/zinc/80/10/46/352801046.db2.gz AYXBPBWWEVVLLD-BDAKNGLRSA-N 1 0 187.308 0.885 10 30 ACEERO SCC[N@@H+]1CC[C@H]2COC[C@H]2C1 575585122 352801322 /nfs/dbraw/zinc/80/13/22/352801322.db2.gz AYXBPBWWEVVLLD-DTWKUNHWSA-N 1 0 187.308 0.885 10 30 ACEERO C#CC[C@@H](C)[NH2+][C@@H]1CC[C@H]1O 575585589 352803306 /nfs/dbraw/zinc/80/33/06/352803306.db2.gz IIVNHDIMSRGJCC-IWSPIJDZSA-N 1 0 153.225 0.511 10 30 ACEERO C#C[C@@H](CC)[NH2+][C@@H]1CC[C@H]1O 575585701 352803399 /nfs/dbraw/zinc/80/33/99/352803399.db2.gz KTXBZTJGOSQSMG-DJLDLDEBSA-N 1 0 153.225 0.511 10 30 ACEERO CC#CCC(=O)[C@H]1OCC[C@@H]1[NH3+] 575585734 352804426 /nfs/dbraw/zinc/80/44/26/352804426.db2.gz WRRMSZFBUHOGCT-CBAPKCEASA-N 1 0 167.208 0.085 10 30 ACEERO CC#CCC(=O)[C@H]1OCC[C@H]1[NH3+] 575585729 352804575 /nfs/dbraw/zinc/80/45/75/352804575.db2.gz WRRMSZFBUHOGCT-APPZFPTMSA-N 1 0 167.208 0.085 10 30 ACEERO CC#CCC(=O)[C@@H]1OCC[C@H]1[NH3+] 575585737 352804619 /nfs/dbraw/zinc/80/46/19/352804619.db2.gz WRRMSZFBUHOGCT-VXNVDRBHSA-N 1 0 167.208 0.085 10 30 ACEERO C#C[C@H]([NH2+]C)c1ccnnc1C 575585915 352804995 /nfs/dbraw/zinc/80/49/95/352804995.db2.gz QDOXHXFTCGEBIO-VIFPVBQESA-N 1 0 161.208 0.679 10 30 ACEERO C#C[C@@H]([NH2+]C)c1ccnnc1C 575585914 352805126 /nfs/dbraw/zinc/80/51/26/352805126.db2.gz QDOXHXFTCGEBIO-SECBINFHSA-N 1 0 161.208 0.679 10 30 ACEERO C=CCC(=O)[C@@H]1OCC[C@@H]1[NH3+] 575586024 352805861 /nfs/dbraw/zinc/80/58/61/352805861.db2.gz ZIRIUCKSTPLYJV-POYBYMJQSA-N 1 0 155.197 0.248 10 30 ACEERO C=CCC(=O)[C@H]1OCC[C@@H]1[NH3+] 575586029 352806228 /nfs/dbraw/zinc/80/62/28/352806228.db2.gz ZIRIUCKSTPLYJV-XPUUQOCRSA-N 1 0 155.197 0.248 10 30 ACEERO C=CCC(=O)[C@@H]1OCC[C@H]1[NH3+] 575586023 352806246 /nfs/dbraw/zinc/80/62/46/352806246.db2.gz ZIRIUCKSTPLYJV-HTRCEHHLSA-N 1 0 155.197 0.248 10 30 ACEERO C=C[C@@H](C)[NH2+][C@@H]1CC[C@H]1O 575586318 352807070 /nfs/dbraw/zinc/80/70/70/352807070.db2.gz XIAFWAWWADGQCM-BWZBUEFSSA-N 1 0 141.214 0.674 10 30 ACEERO C#C[C@H](N1C[C@@H]([NH3+])C1=O)C(C)(C)C 575586393 352807526 /nfs/dbraw/zinc/80/75/26/352807526.db2.gz ZJQLJQHXZKUGIK-SFYZADRCSA-N 1 0 180.251 0.204 10 30 ACEERO C#C[C@@H](N1C[C@@H]([NH3+])C1=O)C(C)(C)C 575586391 352807531 /nfs/dbraw/zinc/80/75/31/352807531.db2.gz ZJQLJQHXZKUGIK-HTQZYQBOSA-N 1 0 180.251 0.204 10 30 ACEERO C#C[C@H](N1C[C@H]([NH3+])C1=O)C(C)(C)C 575586395 352807683 /nfs/dbraw/zinc/80/76/83/352807683.db2.gz ZJQLJQHXZKUGIK-YUMQZZPRSA-N 1 0 180.251 0.204 10 30 ACEERO C#C[C@@H](N1C[C@H]([NH3+])C1=O)C(C)(C)C 575586392 352807699 /nfs/dbraw/zinc/80/76/99/352807699.db2.gz ZJQLJQHXZKUGIK-JGVFFNPUSA-N 1 0 180.251 0.204 10 30 ACEERO C/C=C/C(=O)[C@]1([NH3+])CCOC1 575587016 352810619 /nfs/dbraw/zinc/81/06/19/352810619.db2.gz ADFHSOPMKYPMEZ-SGJFDWMWSA-N 1 0 155.197 0.249 10 30 ACEERO C/C=C/C(=O)[C@@]1([NH3+])CCOC1 575587018 352810697 /nfs/dbraw/zinc/81/06/97/352810697.db2.gz ADFHSOPMKYPMEZ-UFUPEUMYSA-N 1 0 155.197 0.249 10 30 ACEERO C/C=C/C(=O)C1C[NH2+]C1 575587230 352811051 /nfs/dbraw/zinc/81/10/51/352811051.db2.gz CSFZPYLTTMVRCC-NSCUHMNNSA-N 1 0 125.171 0.351 10 30 ACEERO C=C[C@H](C)N1C[C@@H]([NH3+])C[C@H]1C 575587433 352811654 /nfs/dbraw/zinc/81/16/54/352811654.db2.gz DJJLTJUPOIDXSU-YIZRAAEISA-N 1 0 154.257 0.982 10 30 ACEERO C=C[C@H](C)N1C[C@@H]([NH3+])C[C@@H]1C 575587430 352811732 /nfs/dbraw/zinc/81/17/32/352811732.db2.gz DJJLTJUPOIDXSU-CIUDSAMLSA-N 1 0 154.257 0.982 10 30 ACEERO C[N@@H+]1C[C@H]2CN(CC=O)C[C@]2(C)C1 575587454 352811808 /nfs/dbraw/zinc/81/18/08/352811808.db2.gz FCZOPUHDCYSPRE-UWVGGRQHSA-N 1 0 182.267 0.069 10 30 ACEERO C=C[C@H](C)N1C[C@H]([NH3+])C[C@@H]1C 575587432 352812007 /nfs/dbraw/zinc/81/20/07/352812007.db2.gz DJJLTJUPOIDXSU-XHNCKOQMSA-N 1 0 154.257 0.982 10 30 ACEERO C[N@@H+]1C[C@H]2CN(CC=O)C[C@@]2(C)C1 575587456 352812033 /nfs/dbraw/zinc/81/20/33/352812033.db2.gz FCZOPUHDCYSPRE-VHSXEESVSA-N 1 0 182.267 0.069 10 30 ACEERO C=C[C@H](C)N1C[C@H]([NH3+])C[C@H]1C 575587431 352812050 /nfs/dbraw/zinc/81/20/50/352812050.db2.gz DJJLTJUPOIDXSU-DJLDLDEBSA-N 1 0 154.257 0.982 10 30 ACEERO C[N@@H+]1C[C@@H]2CN(CC=O)C[C@]2(C)C1 575587457 352812127 /nfs/dbraw/zinc/81/21/27/352812127.db2.gz FCZOPUHDCYSPRE-ZJUUUORDSA-N 1 0 182.267 0.069 10 30 ACEERO C[N@@H+]1C[C@@H]2CN(CC=O)C[C@@]2(C)C1 575587453 352812170 /nfs/dbraw/zinc/81/21/70/352812170.db2.gz FCZOPUHDCYSPRE-NXEZZACHSA-N 1 0 182.267 0.069 10 30 ACEERO C/C=C/C(=O)[C@]1(C)COC[C@@H]1[NH3+] 575587540 352812803 /nfs/dbraw/zinc/81/28/03/352812803.db2.gz FZRNYCOLAXKTCQ-NBUMFNHOSA-N 1 0 169.224 0.495 10 30 ACEERO C/C=C/C(=O)[C@]1(C)COC[C@H]1[NH3+] 575587542 352812871 /nfs/dbraw/zinc/81/28/71/352812871.db2.gz FZRNYCOLAXKTCQ-QOQPHZPJSA-N 1 0 169.224 0.495 10 30 ACEERO C/C=C/C(=O)[C@@]1(C)COC[C@@H]1[NH3+] 575587531 352812922 /nfs/dbraw/zinc/81/29/22/352812922.db2.gz FZRNYCOLAXKTCQ-AHRVOVDLSA-N 1 0 169.224 0.495 10 30 ACEERO C/C=C/C(=O)[C@@]1(C)COC[C@H]1[NH3+] 575587537 352812931 /nfs/dbraw/zinc/81/29/31/352812931.db2.gz FZRNYCOLAXKTCQ-AOPRFVCJSA-N 1 0 169.224 0.495 10 30 ACEERO C[C@H]1C[C@@H]([NH3+])CN1CCC#N 575588043 352815839 /nfs/dbraw/zinc/81/58/39/352815839.db2.gz GSGCWGYGHZZVJM-JGVFFNPUSA-N 1 0 153.229 0.322 10 30 ACEERO CC#CCCN1C[C@H]([NH3+])C[C@H]1C 575588153 352815846 /nfs/dbraw/zinc/81/58/46/352815846.db2.gz HRGQREZRZCERLC-NXEZZACHSA-N 1 0 166.268 0.821 10 30 ACEERO C[C@@H]1C[C@H]([NH3+])CN1CCC#N 575588044 352815874 /nfs/dbraw/zinc/81/58/74/352815874.db2.gz GSGCWGYGHZZVJM-SFYZADRCSA-N 1 0 153.229 0.322 10 30 ACEERO C[C@@H]1C[C@@H]([NH3+])CN1CCC#N 575588042 352815956 /nfs/dbraw/zinc/81/59/56/352815956.db2.gz GSGCWGYGHZZVJM-HTQZYQBOSA-N 1 0 153.229 0.322 10 30 ACEERO CC#CCCN1C[C@H]([NH3+])C[C@@H]1C 575588155 352815965 /nfs/dbraw/zinc/81/59/65/352815965.db2.gz HRGQREZRZCERLC-VHSXEESVSA-N 1 0 166.268 0.821 10 30 ACEERO C[C@H]1C[C@H]([NH3+])CN1CCC#N 575588047 352816063 /nfs/dbraw/zinc/81/60/63/352816063.db2.gz GSGCWGYGHZZVJM-YUMQZZPRSA-N 1 0 153.229 0.322 10 30 ACEERO CC#CCCN1C[C@@H]([NH3+])C[C@@H]1C 575588154 352816073 /nfs/dbraw/zinc/81/60/73/352816073.db2.gz HRGQREZRZCERLC-UWVGGRQHSA-N 1 0 166.268 0.821 10 30 ACEERO CC#CCCN1C[C@@H]([NH3+])C[C@H]1C 575588156 352816109 /nfs/dbraw/zinc/81/61/09/352816109.db2.gz HRGQREZRZCERLC-ZJUUUORDSA-N 1 0 166.268 0.821 10 30 ACEERO C[C@@H]1C[C@H]([NH3+])CN1CC1(C#N)CC1 575588447 352817524 /nfs/dbraw/zinc/81/75/24/352817524.db2.gz BMPNLIHNHSVMQG-BDAKNGLRSA-N 1 0 179.267 0.712 10 30 ACEERO C[C@H]1C[C@@H]([NH3+])CN1CC1(C#N)CC1 575588449 352817747 /nfs/dbraw/zinc/81/77/47/352817747.db2.gz BMPNLIHNHSVMQG-DTWKUNHWSA-N 1 0 179.267 0.712 10 30 ACEERO C[C@H]1C[C@H]([NH3+])CN1CC1(C#N)CC1 575588451 352817954 /nfs/dbraw/zinc/81/79/54/352817954.db2.gz BMPNLIHNHSVMQG-IUCAKERBSA-N 1 0 179.267 0.712 10 30 ACEERO CC[C@H]([NH3+])CC#CCOC 575588501 352818350 /nfs/dbraw/zinc/81/83/50/352818350.db2.gz BWRMRFKOQHNXHA-QMMMGPOBSA-N 1 0 141.214 0.764 10 30 ACEERO CC[C@@H]([NH3+])CC#CCOC 575588500 352818503 /nfs/dbraw/zinc/81/85/03/352818503.db2.gz BWRMRFKOQHNXHA-MRVPVSSYSA-N 1 0 141.214 0.764 10 30 ACEERO C#CCOC(=O)C1([NH3+])CCC1 575588541 352818606 /nfs/dbraw/zinc/81/86/06/352818606.db2.gz BZPLMSWHYQKOIP-UHFFFAOYSA-N 1 0 153.181 0.044 10 30 ACEERO C#CCN1C[C@H]([NH3+])C[C@@H]1C 575588824 352819312 /nfs/dbraw/zinc/81/93/12/352819312.db2.gz JMPAOBHGLGAGLZ-JGVFFNPUSA-N 1 0 138.214 0.041 10 30 ACEERO C[C@H](C#N)CN1C[C@@H]([NH3+])C[C@H]1C 575588833 352819498 /nfs/dbraw/zinc/81/94/98/352819498.db2.gz JTUPAYYFKRMUSB-HLTSFMKQSA-N 1 0 167.256 0.568 10 30 ACEERO C[C@H](C#N)CN1C[C@H]([NH3+])C[C@@H]1C 575588834 352819597 /nfs/dbraw/zinc/81/95/97/352819597.db2.gz JTUPAYYFKRMUSB-HRDYMLBCSA-N 1 0 167.256 0.568 10 30 ACEERO C#CCN1C[C@H]([NH3+])C[C@H]1C 575588823 352819765 /nfs/dbraw/zinc/81/97/65/352819765.db2.gz JMPAOBHGLGAGLZ-HTQZYQBOSA-N 1 0 138.214 0.041 10 30 ACEERO C#CCN1C[C@@H]([NH3+])C[C@H]1C 575588825 352819803 /nfs/dbraw/zinc/81/98/03/352819803.db2.gz JMPAOBHGLGAGLZ-SFYZADRCSA-N 1 0 138.214 0.041 10 30 ACEERO C#CCN1C[C@@H]([NH3+])C[C@@H]1C 575588827 352819818 /nfs/dbraw/zinc/81/98/18/352819818.db2.gz JMPAOBHGLGAGLZ-YUMQZZPRSA-N 1 0 138.214 0.041 10 30 ACEERO C[C@H](C#N)CN1C[C@@H]([NH3+])C[C@@H]1C 575588836 352819854 /nfs/dbraw/zinc/81/98/54/352819854.db2.gz JTUPAYYFKRMUSB-VGMNWLOBSA-N 1 0 167.256 0.568 10 30 ACEERO C[C@H](C#N)CN1C[C@H]([NH3+])C[C@H]1C 575588835 352819868 /nfs/dbraw/zinc/81/98/68/352819868.db2.gz JTUPAYYFKRMUSB-IWSPIJDZSA-N 1 0 167.256 0.568 10 30 ACEERO C/C=C/C(=O)[C@@H](C)[NH2+]C 575588862 352820359 /nfs/dbraw/zinc/82/03/59/352820359.db2.gz KBDQGBCRIXQJFU-BMMSZFGTSA-N 1 0 127.187 0.740 10 30 ACEERO C#C[C@H](C)N1C[C@@H]([NH3+])C[C@@H]1C 575588991 352820398 /nfs/dbraw/zinc/82/03/98/352820398.db2.gz LIYNKICUCPGAME-CIUDSAMLSA-N 1 0 152.241 0.430 10 30 ACEERO C[C@H]1C[C@H]([NH3+])CN1[C@H](C)C#N 575588968 352820454 /nfs/dbraw/zinc/82/04/54/352820454.db2.gz LDNSHJSOPQQYJV-RNJXMRFFSA-N 1 0 153.229 0.320 10 30 ACEERO C[C@H](C#N)N1C[C@@H]([NH3+])C[C@H]1C 575588967 352820560 /nfs/dbraw/zinc/82/05/60/352820560.db2.gz LDNSHJSOPQQYJV-PRJMDXOYSA-N 1 0 153.229 0.320 10 30 ACEERO C[C@H]1C[C@@H]([NH3+])CN1[C@H](C)C#N 575588971 352820694 /nfs/dbraw/zinc/82/06/94/352820694.db2.gz LDNSHJSOPQQYJV-XLPZGREQSA-N 1 0 153.229 0.320 10 30 ACEERO C[C@H](C#N)N1C[C@H]([NH3+])C[C@H]1C 575588965 352820696 /nfs/dbraw/zinc/82/06/96/352820696.db2.gz LDNSHJSOPQQYJV-BWZBUEFSSA-N 1 0 153.229 0.320 10 30 ACEERO O=CC[N@@H+]1CC[C@@H]2C[C@@H]21 575589019 352821230 /nfs/dbraw/zinc/82/12/30/352821230.db2.gz NKXPEGJXBVYBLA-RQJHMYQMSA-N 1 0 125.171 0.280 10 30 ACEERO O=CC[N@@H+]1CC[C@H]2C[C@H]21 575589017 352821549 /nfs/dbraw/zinc/82/15/49/352821549.db2.gz NKXPEGJXBVYBLA-NKWVEPMBSA-N 1 0 125.171 0.280 10 30 ACEERO CC#CC[C@@](O)(C[NH3+])C1CC1 575589390 352822286 /nfs/dbraw/zinc/82/22/86/352822286.db2.gz DRWGDBNNDZLTDP-SECBINFHSA-N 1 0 153.225 0.500 10 30 ACEERO CC#CC[C@@]1(O)CCC[NH2+][C@@H]1C 575589381 352822197 /nfs/dbraw/zinc/82/21/97/352822197.db2.gz DROALAULJWLDIE-NXEZZACHSA-N 1 0 167.252 0.903 10 30 ACEERO CC#CC[C@@]1(O)CCC[NH2+][C@H]1C 575589384 352822243 /nfs/dbraw/zinc/82/22/43/352822243.db2.gz DROALAULJWLDIE-VHSXEESVSA-N 1 0 167.252 0.903 10 30 ACEERO CC#CC[C@](O)(C[NH3+])C1CC1 575589392 352822289 /nfs/dbraw/zinc/82/22/89/352822289.db2.gz DRWGDBNNDZLTDP-VIFPVBQESA-N 1 0 153.225 0.500 10 30 ACEERO COCC#CCC1(O)CC[NH2+]CC1 575589254 352822294 /nfs/dbraw/zinc/82/22/94/352822294.db2.gz AEKKCCVCLIYSGE-UHFFFAOYSA-N 1 0 183.251 0.141 10 30 ACEERO CC#CC[C@]1(O)CCC[NH2+][C@H]1C 575589382 352822423 /nfs/dbraw/zinc/82/24/23/352822423.db2.gz DROALAULJWLDIE-UWVGGRQHSA-N 1 0 167.252 0.903 10 30 ACEERO CC#CC[C@]1(O)CCC[NH2+][C@@H]1C 575589387 352822478 /nfs/dbraw/zinc/82/24/78/352822478.db2.gz DROALAULJWLDIE-ZJUUUORDSA-N 1 0 167.252 0.903 10 30 ACEERO C#C[C@H](C)N1C[C@H]([NH3+])C[C@@H]1C 575589482 352822913 /nfs/dbraw/zinc/82/29/13/352822913.db2.gz LIYNKICUCPGAME-XHNCKOQMSA-N 1 0 152.241 0.430 10 30 ACEERO C#C[C@H](C)N1C[C@H]([NH3+])C[C@H]1C 575589480 352822926 /nfs/dbraw/zinc/82/29/26/352822926.db2.gz LIYNKICUCPGAME-DJLDLDEBSA-N 1 0 152.241 0.430 10 30 ACEERO C#C[C@H](C)N1C[C@@H]([NH3+])C[C@H]1C 575589484 352822987 /nfs/dbraw/zinc/82/29/87/352822987.db2.gz LIYNKICUCPGAME-YIZRAAEISA-N 1 0 152.241 0.430 10 30 ACEERO CC#CC[C@@](C)(O)[C@@H]1CCC[NH2+]1 575589532 352823220 /nfs/dbraw/zinc/82/32/20/352823220.db2.gz HOYKWRGDFVKPNK-VHSXEESVSA-N 1 0 167.252 0.903 10 30 ACEERO CC#CC[C@@](O)(CC)C[NH3+] 575589527 352823010 /nfs/dbraw/zinc/82/30/10/352823010.db2.gz HKEQRVYMSJCMKE-QMMMGPOBSA-N 1 0 141.214 0.500 10 30 ACEERO CC#CCN1C[C@H]([NH3+])C[C@H]1C 575589571 352823022 /nfs/dbraw/zinc/82/30/22/352823022.db2.gz MCTIXTBMZGUHFH-RKDXNWHRSA-N 1 0 152.241 0.431 10 30 ACEERO CC#CC[C@](O)(CC)C[NH3+] 575589526 352823058 /nfs/dbraw/zinc/82/30/58/352823058.db2.gz HKEQRVYMSJCMKE-MRVPVSSYSA-N 1 0 141.214 0.500 10 30 ACEERO CC#CCN1C[C@@H]([NH3+])C[C@H]1C 575589567 352823080 /nfs/dbraw/zinc/82/30/80/352823080.db2.gz MCTIXTBMZGUHFH-BDAKNGLRSA-N 1 0 152.241 0.431 10 30 ACEERO CC#CC[C@]1(O)C[C@@H]([NH3+])C1(C)C 575589431 352823106 /nfs/dbraw/zinc/82/31/06/352823106.db2.gz FNDQGHKPCYAWGE-SCZZXKLOSA-N 1 0 167.252 0.888 10 30 ACEERO CC#CCN1C[C@H]([NH3+])C[C@@H]1C 575589569 352823115 /nfs/dbraw/zinc/82/31/15/352823115.db2.gz MCTIXTBMZGUHFH-DTWKUNHWSA-N 1 0 152.241 0.431 10 30 ACEERO CC#CC[C@@]1(O)CCC[NH2+]C1 575589483 352823155 /nfs/dbraw/zinc/82/31/55/352823155.db2.gz GCVCYWUNSMNYSR-SECBINFHSA-N 1 0 153.225 0.514 10 30 ACEERO CC#CCN1C[C@@H]([NH3+])C[C@@H]1C 575589570 352823162 /nfs/dbraw/zinc/82/31/62/352823162.db2.gz MCTIXTBMZGUHFH-IUCAKERBSA-N 1 0 152.241 0.431 10 30 ACEERO CC#CC[C@@]1(O)C[C@H]([NH3+])C1(C)C 575589432 352823182 /nfs/dbraw/zinc/82/31/82/352823182.db2.gz FNDQGHKPCYAWGE-WCBMZHEXSA-N 1 0 167.252 0.888 10 30 ACEERO CC#CC[C@]1(O)CCC[NH2+]C1 575589485 352823185 /nfs/dbraw/zinc/82/31/85/352823185.db2.gz GCVCYWUNSMNYSR-VIFPVBQESA-N 1 0 153.225 0.514 10 30 ACEERO CC#CC[C@@]1(O)C[C@@H]([NH3+])C1(C)C 575589427 352823195 /nfs/dbraw/zinc/82/31/95/352823195.db2.gz FNDQGHKPCYAWGE-PSASIEDQSA-N 1 0 167.252 0.888 10 30 ACEERO CC#CC[C@](C)(O)[C@H]1CCC[NH2+]1 575589533 352823201 /nfs/dbraw/zinc/82/32/01/352823201.db2.gz HOYKWRGDFVKPNK-ZJUUUORDSA-N 1 0 167.252 0.903 10 30 ACEERO CC#CC[C@]1(O)C[C@H]([NH3+])C1(C)C 575589435 352823240 /nfs/dbraw/zinc/82/32/40/352823240.db2.gz FNDQGHKPCYAWGE-WPRPVWTQSA-N 1 0 167.252 0.888 10 30 ACEERO CC#CC[C@@](C)(O)[C@H]1CCC[NH2+]1 575589529 352823267 /nfs/dbraw/zinc/82/32/67/352823267.db2.gz HOYKWRGDFVKPNK-NXEZZACHSA-N 1 0 167.252 0.903 10 30 ACEERO CC#CC[C@](C)(O)[C@@H]1CCC[NH2+]1 575589531 352823275 /nfs/dbraw/zinc/82/32/75/352823275.db2.gz HOYKWRGDFVKPNK-UWVGGRQHSA-N 1 0 167.252 0.903 10 30 ACEERO C/C=C/C(=O)[C@H](C)C[NH3+] 575589706 352823535 /nfs/dbraw/zinc/82/35/35/352823535.db2.gz NUDIYAPRBCCVQQ-FCJGRKLLSA-N 1 0 127.187 0.726 10 30 ACEERO COCC#CC[C@@]1(O)CC[C@@H]([NH3+])C1 575589838 352824425 /nfs/dbraw/zinc/82/44/25/352824425.db2.gz KCRUDAZSQSULIZ-NXEZZACHSA-N 1 0 183.251 0.269 10 30 ACEERO COCC#CC[C@@]1(O)CC[C@H]([NH3+])C1 575589840 352824519 /nfs/dbraw/zinc/82/45/19/352824519.db2.gz KCRUDAZSQSULIZ-VHSXEESVSA-N 1 0 183.251 0.269 10 30 ACEERO C[C@H](C=O)[N@@H+]1CC[C@@H]2C[C@@H]21 575589751 352824529 /nfs/dbraw/zinc/82/45/29/352824529.db2.gz PTHNKUBRQAITLD-PRJMDXOYSA-N 1 0 139.198 0.668 10 30 ACEERO C[C@H](C=O)[N@@H+]1CC[C@H]2C[C@H]21 575589750 352824565 /nfs/dbraw/zinc/82/45/65/352824565.db2.gz PTHNKUBRQAITLD-GJMOJQLCSA-N 1 0 139.198 0.668 10 30 ACEERO COCC#CC[C@]1(O)CC[C@H]([NH3+])C1 575589839 352824636 /nfs/dbraw/zinc/82/46/36/352824636.db2.gz KCRUDAZSQSULIZ-UWVGGRQHSA-N 1 0 183.251 0.269 10 30 ACEERO C/C=C/C(=O)[C@@H](C)C[NH3+] 575589730 352824890 /nfs/dbraw/zinc/82/48/90/352824890.db2.gz NUDIYAPRBCCVQQ-YUDCMIJISA-N 1 0 127.187 0.726 10 30 ACEERO COCC#CC[C@]1(O)CC[C@@H]([NH3+])C1 575589843 352824901 /nfs/dbraw/zinc/82/49/01/352824901.db2.gz KCRUDAZSQSULIZ-ZJUUUORDSA-N 1 0 183.251 0.269 10 30 ACEERO CC#CC[C@]1(O)CC[C@@H]([NH3+])C1 575589958 352825237 /nfs/dbraw/zinc/82/52/37/352825237.db2.gz NWWSUBKBXTZTNR-BDAKNGLRSA-N 1 0 153.225 0.642 10 30 ACEERO CC#CC[C@]1(O)CC[C@H]([NH3+])C1 575589962 352825255 /nfs/dbraw/zinc/82/52/55/352825255.db2.gz NWWSUBKBXTZTNR-IUCAKERBSA-N 1 0 153.225 0.642 10 30 ACEERO CC#CC[C@]1(O)C[NH2+]C[C@@H](C)C1 575589939 352825354 /nfs/dbraw/zinc/82/53/54/352825354.db2.gz LRPPQANQWRXVAK-VHSXEESVSA-N 1 0 167.252 0.760 10 30 ACEERO CC#CC[C@@]1(O)CC[C@@H]([NH3+])C1 575589963 352825332 /nfs/dbraw/zinc/82/53/32/352825332.db2.gz NWWSUBKBXTZTNR-RKDXNWHRSA-N 1 0 153.225 0.642 10 30 ACEERO CC#CC[C@@]1(O)C[NH2+]C[C@@H](C)C1 575589938 352825407 /nfs/dbraw/zinc/82/54/07/352825407.db2.gz LRPPQANQWRXVAK-UWVGGRQHSA-N 1 0 167.252 0.760 10 30 ACEERO CC#CC[C@@]1(O)CC[C@H]([NH3+])C1 575589960 352825459 /nfs/dbraw/zinc/82/54/59/352825459.db2.gz NWWSUBKBXTZTNR-DTWKUNHWSA-N 1 0 153.225 0.642 10 30 ACEERO CC#CC[C@]1(O)C[NH2+]C[C@H](C)C1 575589937 352825461 /nfs/dbraw/zinc/82/54/61/352825461.db2.gz LRPPQANQWRXVAK-NXEZZACHSA-N 1 0 167.252 0.760 10 30 ACEERO CC#CCC1(O)CC([NH3+])C1 575589949 352825545 /nfs/dbraw/zinc/82/55/45/352825545.db2.gz NFEYROYZNLBSIH-UHFFFAOYSA-N 1 0 139.198 0.252 10 30 ACEERO CC#CC[C@@]1(O)C[NH2+]C[C@H](C)C1 575589940 352825720 /nfs/dbraw/zinc/82/57/20/352825720.db2.gz LRPPQANQWRXVAK-ZJUUUORDSA-N 1 0 167.252 0.760 10 30 ACEERO COCC#CCC1([NH3+])CCOCC1 575590073 352826104 /nfs/dbraw/zinc/82/61/04/352826104.db2.gz FQVLDHAWGWWIOC-UHFFFAOYSA-N 1 0 183.251 0.534 10 30 ACEERO CC#CC[C@]1(O)CC[NH2+]C1 575590019 352826221 /nfs/dbraw/zinc/82/62/21/352826221.db2.gz PQUXCZWCRMKCHF-QMMMGPOBSA-N 1 0 139.198 0.124 10 30 ACEERO C=CC[C@@H](O)[C@H]1OCC[C@H]1[NH3+] 575590121 352826401 /nfs/dbraw/zinc/82/64/01/352826401.db2.gz FWSUHWWJDDZWHJ-PRJMDXOYSA-N 1 0 157.213 0.040 10 30 ACEERO CC#CC[C@@]1(O)CC[NH2+]C1 575590018 352826429 /nfs/dbraw/zinc/82/64/29/352826429.db2.gz PQUXCZWCRMKCHF-MRVPVSSYSA-N 1 0 139.198 0.124 10 30 ACEERO CC#CC[C@@]1(O)CC[C@H](C)[NH2+]C1 575590238 352826752 /nfs/dbraw/zinc/82/67/52/352826752.db2.gz SMOMRJXLNXPHBP-VHSXEESVSA-N 1 0 167.252 0.903 10 30 ACEERO CC=CC(=O)[C@H]1COC[C@H]1[NH3+] 575590264 352826774 /nfs/dbraw/zinc/82/67/74/352826774.db2.gz OQIMBUJDLYOWMI-AJFYLEMGSA-N 1 0 155.197 0.105 10 30 ACEERO CC#CC[C@](C)(O)[C@@H]1CC[NH2+]C1 575590212 352826854 /nfs/dbraw/zinc/82/68/54/352826854.db2.gz SCPQSDJFSGUDFW-ZJUUUORDSA-N 1 0 167.252 0.760 10 30 ACEERO CC=CC(=O)[C@@H]1COC[C@H]1[NH3+] 575590296 352826917 /nfs/dbraw/zinc/82/69/17/352826917.db2.gz OQIMBUJDLYOWMI-WUCZRCLBSA-N 1 0 155.197 0.105 10 30 ACEERO CC#CC[C@@](O)(C[NH3+])C(C)C 575590203 352827035 /nfs/dbraw/zinc/82/70/35/352827035.db2.gz RVSDMUVHPHQAGT-SECBINFHSA-N 1 0 155.241 0.746 10 30 ACEERO CC#CC[C@@](C)(O)[C@@H]1CC[NH2+]C1 575590209 352827054 /nfs/dbraw/zinc/82/70/54/352827054.db2.gz SCPQSDJFSGUDFW-NXEZZACHSA-N 1 0 167.252 0.760 10 30 ACEERO CC#CC[C@](O)(C[NH3+])C(C)C 575590204 352827143 /nfs/dbraw/zinc/82/71/43/352827143.db2.gz RVSDMUVHPHQAGT-VIFPVBQESA-N 1 0 155.241 0.746 10 30 ACEERO CC=CC(=O)[C@H]1COC[C@@H]1[NH3+] 575590289 352827159 /nfs/dbraw/zinc/82/71/59/352827159.db2.gz OQIMBUJDLYOWMI-VHJVCUAWSA-N 1 0 155.197 0.105 10 30 ACEERO CC#CC[C@](C)(O)[C@H]1CC[NH2+]C1 575590210 352827203 /nfs/dbraw/zinc/82/72/03/352827203.db2.gz SCPQSDJFSGUDFW-UWVGGRQHSA-N 1 0 167.252 0.760 10 30 ACEERO CC#CC[C@@]1(O)CC[C@@H](C)[NH2+]C1 575590236 352827213 /nfs/dbraw/zinc/82/72/13/352827213.db2.gz SMOMRJXLNXPHBP-NXEZZACHSA-N 1 0 167.252 0.903 10 30 ACEERO CC=CC(=O)[C@@H]1COC[C@@H]1[NH3+] 575590288 352827285 /nfs/dbraw/zinc/82/72/85/352827285.db2.gz OQIMBUJDLYOWMI-DIZYNNQWSA-N 1 0 155.197 0.105 10 30 ACEERO CC#CC[C@]1(O)CC[C@H](C)[NH2+]C1 575590237 352827295 /nfs/dbraw/zinc/82/72/95/352827295.db2.gz SMOMRJXLNXPHBP-UWVGGRQHSA-N 1 0 167.252 0.903 10 30 ACEERO CC#CC[C@]1(O)CC[NH2+]C[C@H]1C 575590277 352827352 /nfs/dbraw/zinc/82/73/52/352827352.db2.gz SQCBCMSWVPTUCE-ZJUUUORDSA-N 1 0 167.252 0.760 10 30 ACEERO CC#CC[C@@](C)(O)[C@H]1CC[NH2+]C1 575590211 352827380 /nfs/dbraw/zinc/82/73/80/352827380.db2.gz SCPQSDJFSGUDFW-VHSXEESVSA-N 1 0 167.252 0.760 10 30 ACEERO CC#CC[C@]1(O)CC[C@@H](C)[NH2+]C1 575590241 352827383 /nfs/dbraw/zinc/82/73/83/352827383.db2.gz SMOMRJXLNXPHBP-ZJUUUORDSA-N 1 0 167.252 0.903 10 30 ACEERO CC#CC[C@@]1(O)CC[NH2+]C[C@H]1C 575590266 352827386 /nfs/dbraw/zinc/82/73/86/352827386.db2.gz SQCBCMSWVPTUCE-NXEZZACHSA-N 1 0 167.252 0.760 10 30 ACEERO CC#CC[C@]1(O)CC[NH2+]C[C@@H]1C 575590269 352827418 /nfs/dbraw/zinc/82/74/18/352827418.db2.gz SQCBCMSWVPTUCE-UWVGGRQHSA-N 1 0 167.252 0.760 10 30 ACEERO C/C=C/C(=O)[C@@H]1C[NH2+]C[C@@H]1C 575590470 352827641 /nfs/dbraw/zinc/82/76/41/352827641.db2.gz PNAGUJNWFJBPJT-XMYQNILUSA-N 1 0 153.225 0.987 10 30 ACEERO CC#CC[C@](C)(O)[C@H](C)[NH3+] 575590445 352827748 /nfs/dbraw/zinc/82/77/48/352827748.db2.gz VFSIPECLDOPQPN-YUMQZZPRSA-N 1 0 141.214 0.498 10 30 ACEERO CC#CC[C@@](C)(O)[C@@H](C)[NH3+] 575590439 352827772 /nfs/dbraw/zinc/82/77/72/352827772.db2.gz VFSIPECLDOPQPN-HTQZYQBOSA-N 1 0 141.214 0.498 10 30 ACEERO C/C=C/C(=O)[C@H]1C[NH2+]C[C@@H]1C 575590461 352827861 /nfs/dbraw/zinc/82/78/61/352827861.db2.gz PNAGUJNWFJBPJT-HENSLRDNSA-N 1 0 153.225 0.987 10 30 ACEERO CC#CC[C@@](C)(O)[C@H](C)[NH3+] 575590441 352828022 /nfs/dbraw/zinc/82/80/22/352828022.db2.gz VFSIPECLDOPQPN-JGVFFNPUSA-N 1 0 141.214 0.498 10 30 ACEERO C/C=C/C(=O)[C@H]1C[NH2+]C[C@H]1C 575590472 352828055 /nfs/dbraw/zinc/82/80/55/352828055.db2.gz PNAGUJNWFJBPJT-ZGNIKFQOSA-N 1 0 153.225 0.987 10 30 ACEERO C/C=C/C(=O)[C@@H]1C[NH2+]C[C@H]1C 575590459 352828176 /nfs/dbraw/zinc/82/81/76/352828176.db2.gz PNAGUJNWFJBPJT-ATXJSMISSA-N 1 0 153.225 0.987 10 30 ACEERO CC#CC[C@@]1(O)CC[NH2+][C@@H](C)C1 575590586 352828499 /nfs/dbraw/zinc/82/84/99/352828499.db2.gz YKKLGPPOSDYUPN-VHSXEESVSA-N 1 0 167.252 0.903 10 30 ACEERO CC#CC[C@]1(O)CC[NH2+][C@@H](C)C1 575590585 352828631 /nfs/dbraw/zinc/82/86/31/352828631.db2.gz YKKLGPPOSDYUPN-UWVGGRQHSA-N 1 0 167.252 0.903 10 30 ACEERO CC#CC[C@]1(O)CC[NH2+][C@H](C)C1 575590608 352829038 /nfs/dbraw/zinc/82/90/38/352829038.db2.gz YKKLGPPOSDYUPN-ZJUUUORDSA-N 1 0 167.252 0.903 10 30 ACEERO CC#CC[C@@]1(O)CC[NH2+][C@H](C)C1 575590583 352829091 /nfs/dbraw/zinc/82/90/91/352829091.db2.gz YKKLGPPOSDYUPN-NXEZZACHSA-N 1 0 167.252 0.903 10 30 ACEERO COCC#CC[C@H]1C[NH2+]CCC1=O 575590945 352829484 /nfs/dbraw/zinc/82/94/84/352829484.db2.gz IJWZVBDXYKNHNZ-VIFPVBQESA-N 1 0 181.235 0.205 10 30 ACEERO COCC#CCC(C)(C)[NH3+] 575590969 352829527 /nfs/dbraw/zinc/82/95/27/352829527.db2.gz IMLKLIDWLKOVRC-UHFFFAOYSA-N 1 0 141.214 0.764 10 30 ACEERO COCC#CC[C@@H]1C[NH2+]CCC1=O 575590944 352829596 /nfs/dbraw/zinc/82/95/96/352829596.db2.gz IJWZVBDXYKNHNZ-SECBINFHSA-N 1 0 181.235 0.205 10 30 ACEERO C/C=C/C(=O)C(C)(C)[NH3+] 575590979 352829969 /nfs/dbraw/zinc/82/99/69/352829969.db2.gz RHILNXAHVQMXRO-SNAWJCMRSA-N 1 0 127.187 0.869 10 30 ACEERO C[C@H](CC#N)N1C[C@H]([NH3+])C[C@H]1C 575591068 352830396 /nfs/dbraw/zinc/83/03/96/352830396.db2.gz RVSMELUOTQAGQW-IWSPIJDZSA-N 1 0 167.256 0.710 10 30 ACEERO C[C@H](CC#N)N1C[C@@H]([NH3+])C[C@H]1C 575591065 352830489 /nfs/dbraw/zinc/83/04/89/352830489.db2.gz RVSMELUOTQAGQW-HLTSFMKQSA-N 1 0 167.256 0.710 10 30 ACEERO C[C@H]1C[C@H]([NH3+])CN1[C@H](C)CC#N 575591070 352830541 /nfs/dbraw/zinc/83/05/41/352830541.db2.gz RVSMELUOTQAGQW-VGMNWLOBSA-N 1 0 167.256 0.710 10 30 ACEERO C[C@H]1C[C@@H]([NH3+])CN1[C@H](C)CC#N 575591066 352830760 /nfs/dbraw/zinc/83/07/60/352830760.db2.gz RVSMELUOTQAGQW-HRDYMLBCSA-N 1 0 167.256 0.710 10 30 ACEERO O=CCC[N@@H+]1CC[C@H]2C[C@H]21 575591338 352832263 /nfs/dbraw/zinc/83/22/63/352832263.db2.gz XOOKLCKYCBHUQQ-JGVFFNPUSA-N 1 0 139.198 0.670 10 30 ACEERO O=CCC[N@@H+]1CC[C@@H]2C[C@@H]21 575591340 352832346 /nfs/dbraw/zinc/83/23/46/352832346.db2.gz XOOKLCKYCBHUQQ-SFYZADRCSA-N 1 0 139.198 0.670 10 30 ACEERO CC[C@@](C)([NH3+])C#Cc1cn[nH]n1 575591602 352832709 /nfs/dbraw/zinc/83/27/09/352832709.db2.gz PNXAPYPRGZTLJT-MRVPVSSYSA-N 1 0 164.212 0.284 10 30 ACEERO COCC#CC[C@]1([NH3+])CCO[C@H]1C 575591500 352832930 /nfs/dbraw/zinc/83/29/30/352832930.db2.gz KXPFOWBAWFIUFJ-UWVGGRQHSA-N 1 0 183.251 0.533 10 30 ACEERO CC(C)[C@@H]([NH3+])C#Cc1cn[nH]n1 575591597 352832943 /nfs/dbraw/zinc/83/29/43/352832943.db2.gz PECKBFAXHUSQGR-QMMMGPOBSA-N 1 0 164.212 0.140 10 30 ACEERO COCC#CC[C@@]1([NH3+])CCO[C@H]1C 575591509 352833110 /nfs/dbraw/zinc/83/31/10/352833110.db2.gz KXPFOWBAWFIUFJ-VHSXEESVSA-N 1 0 183.251 0.533 10 30 ACEERO CC(C)[C@H]([NH3+])C#Cc1cn[nH]n1 575591596 352833115 /nfs/dbraw/zinc/83/31/15/352833115.db2.gz PECKBFAXHUSQGR-MRVPVSSYSA-N 1 0 164.212 0.140 10 30 ACEERO COCC#CC[C@]1([NH3+])CCO[C@@H]1C 575591510 352833135 /nfs/dbraw/zinc/83/31/35/352833135.db2.gz KXPFOWBAWFIUFJ-ZJUUUORDSA-N 1 0 183.251 0.533 10 30 ACEERO C#C[C@H](CC)N1C[C@@H]([NH3+])C[C@@H]1C 575591799 352833686 /nfs/dbraw/zinc/83/36/86/352833686.db2.gz VJLYTSXRMQPBDH-LPEHRKFASA-N 1 0 166.268 0.820 10 30 ACEERO CC(C)(C)[C@H]([NH3+])C#Cc1cn[nH]n1 575591684 352833770 /nfs/dbraw/zinc/83/37/70/352833770.db2.gz QJQINQHMONPCLW-MRVPVSSYSA-N 1 0 178.239 0.530 10 30 ACEERO C#C[C@H](CC)N1C[C@H]([NH3+])C[C@@H]1C 575591794 352833792 /nfs/dbraw/zinc/83/37/92/352833792.db2.gz VJLYTSXRMQPBDH-IVZWLZJFSA-N 1 0 166.268 0.820 10 30 ACEERO C#C[C@H](CC)N1C[C@@H]([NH3+])C[C@H]1C 575591797 352833806 /nfs/dbraw/zinc/83/38/06/352833806.db2.gz VJLYTSXRMQPBDH-KXUCPTDWSA-N 1 0 166.268 0.820 10 30 ACEERO CC(C)(C)[C@@H]([NH3+])C#Cc1cn[nH]n1 575591692 352833849 /nfs/dbraw/zinc/83/38/49/352833849.db2.gz QJQINQHMONPCLW-QMMMGPOBSA-N 1 0 178.239 0.530 10 30 ACEERO C/C=C/C(=O)C[C@@H](C)[NH3+] 575591789 352833897 /nfs/dbraw/zinc/83/38/97/352833897.db2.gz VIFVNENJHJWDPZ-FCJGRKLLSA-N 1 0 127.187 0.869 10 30 ACEERO C#C[C@H](CC)N1C[C@H]([NH3+])C[C@H]1C 575591802 352833928 /nfs/dbraw/zinc/83/39/28/352833928.db2.gz VJLYTSXRMQPBDH-OPRDCNLKSA-N 1 0 166.268 0.820 10 30 ACEERO C/C=C/C(=O)[C@@H](C)C1C[NH2+]C1 575591846 352834265 /nfs/dbraw/zinc/83/42/65/352834265.db2.gz VPLUCOAMECMDND-SDLBARTOSA-N 1 0 153.225 0.987 10 30 ACEERO C/C=C/C(=O)[C@H](C)C1C[NH2+]C1 575591840 352834905 /nfs/dbraw/zinc/83/49/05/352834905.db2.gz VPLUCOAMECMDND-KGGZQZJCSA-N 1 0 153.225 0.987 10 30 ACEERO CC[C@H](C#N)N1C[C@H]([NH3+])C[C@H]1C 575592023 352835161 /nfs/dbraw/zinc/83/51/61/352835161.db2.gz 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/nfs/dbraw/zinc/47/06/55/573470655.db2.gz QHQILKJBKNUWLW-UHFFFAOYSA-N 1 0 194.282 0.913 10 30 ACEERO CN(C)[C@@H]1CC[NH2+]C[C@@H]1C#N 259465600 573470670 /nfs/dbraw/zinc/47/06/70/573470670.db2.gz ARDZZMMZIGPIIR-JGVFFNPUSA-N 1 0 153.229 0.050 10 30 ACEERO CCO[C@]1(C=O)CCC[NH2+]C1 258498736 573470677 /nfs/dbraw/zinc/47/06/77/573470677.db2.gz KTCZFVBFJFWQBP-MRVPVSSYSA-N 1 0 157.213 0.344 10 30 ACEERO CC[C@@H](O)[C@H]([NH3+])CCC#N 259462876 573470773 /nfs/dbraw/zinc/47/07/73/573470773.db2.gz AJFMHCBUZOAVEQ-RNFRBKRXSA-N 1 0 142.202 0.388 10 30 ACEERO C#CCN(CC)C(=O)[C@H]([NH3+])[C@@H](C)CC 130105106 573470839 /nfs/dbraw/zinc/47/08/39/573470839.db2.gz IATBOFXVLFZFBC-VHSXEESVSA-N 1 0 196.294 0.842 10 30 ACEERO C[NH2+]CCNc1nc(C)ncc1C#N 306414925 573470840 /nfs/dbraw/zinc/47/08/40/573470840.db2.gz PAHVAZOICHSDDX-UHFFFAOYSA-N 1 0 191.238 0.288 10 30 ACEERO CC[C@H](C[NH2+][C@@H](C)C(N)=NO)OC 308391249 573470841 /nfs/dbraw/zinc/47/08/41/573470841.db2.gz YKKBCKZBRJVMBG-NKWVEPMBSA-N 1 0 189.259 0.136 10 30 ACEERO CC[C@H](C)[C@@H](C[NH2+]CC#CC[NH3+])OC 717443836 573470904 /nfs/dbraw/zinc/47/09/04/573470904.db2.gz MWEQRJHSRRCOKY-WDEREUQCSA-N 1 0 198.310 0.599 10 30 ACEERO C[NH2+]CCOc1nc(C)ncc1C#N 308582967 573470910 /nfs/dbraw/zinc/47/09/10/573470910.db2.gz KTIVGBKKJKHOSM-UHFFFAOYSA-N 1 0 192.222 0.255 10 30 ACEERO N#Cc1cc(C[NH3+])no1 259465563 573472894 /nfs/dbraw/zinc/47/28/94/573472894.db2.gz AQCWCEICROILCY-UHFFFAOYSA-N 1 0 123.115 0.005 10 30 ACEERO CC[C@@H](O)[C@@H]([NH3+])CCC#N 259462875 573473008 /nfs/dbraw/zinc/47/30/08/573473008.db2.gz AJFMHCBUZOAVEQ-NKWVEPMBSA-N 1 0 142.202 0.388 10 30 ACEERO C=C[C@@H](COC)[NH2+]C[C@H]1CCOC1 308392069 573473020 /nfs/dbraw/zinc/47/30/20/573473020.db2.gz BLGJYJVZWBRGQB-ZJUUUORDSA-N 1 0 185.267 0.814 10 30 ACEERO N#Cc1cccc(NC/C=C\C[NH3+])n1 308391333 573473088 /nfs/dbraw/zinc/47/30/88/573473088.db2.gz LTQQZIISNBUJIE-UPHRSURJSA-N 1 0 188.234 0.880 10 30 ACEERO CC[C@H](O)[C@H]([NH3+])CCC#N 259462877 573473286 /nfs/dbraw/zinc/47/32/86/573473286.db2.gz AJFMHCBUZOAVEQ-RQJHMYQMSA-N 1 0 142.202 0.388 10 30 ACEERO CC1C(=O)ON=C1C(C)(C)[NH3+] 107285343 573473355 /nfs/dbraw/zinc/47/33/55/573473355.db2.gz NLZSVGVTFJQYEN-BYPYZUCNSA-N 1 0 156.185 0.273 10 30 ACEERO CN(C)[C@@H]1CC[NH2+]C[C@H]1C#N 259465597 573473378 /nfs/dbraw/zinc/47/33/78/573473378.db2.gz ARDZZMMZIGPIIR-HTQZYQBOSA-N 1 0 153.229 0.050 10 30 ACEERO CC(C)[C@@H](C)CNC(=O)C#CC[NH3+] 717444522 573473614 /nfs/dbraw/zinc/47/36/14/573473614.db2.gz XWMAWVSAGSQSFL-VIFPVBQESA-N 1 0 182.267 0.357 10 30 ACEERO C=C[C@@H](COC)[NH2+]C[C@@H]1CCOC1 308392065 573473663 /nfs/dbraw/zinc/47/36/63/573473663.db2.gz BLGJYJVZWBRGQB-UWVGGRQHSA-N 1 0 185.267 0.814 10 30 ACEERO CC(C)[C@H](C)CNC(=O)C#CC[NH3+] 717444520 573473702 /nfs/dbraw/zinc/47/37/02/573473702.db2.gz XWMAWVSAGSQSFL-SECBINFHSA-N 1 0 182.267 0.357 10 30 ACEERO C[NH+](C)CCOC(=O)C(C)(C)C#N 308391983 573473759 /nfs/dbraw/zinc/47/37/59/573473759.db2.gz BKNKTKPLNRBRFY-UHFFFAOYSA-N 1 0 184.239 0.641 10 30 ACEERO C#CCONC(=O)[C@H](C[NH3+])CC(C)C 308594051 573473859 /nfs/dbraw/zinc/47/38/59/573473859.db2.gz XJNNKGVMRPMPAF-VIFPVBQESA-N 1 0 198.266 0.288 10 30 ACEERO C[C@H](CC#N)[NH2+][C@@H](CO)[C@@H]1CCOC1 308594619 573473910 /nfs/dbraw/zinc/47/39/10/573473910.db2.gz XUPKTCRADPGMBI-BBBLOLIVSA-N 1 0 198.266 0.276 10 30 ACEERO Cc1cc[n+](C)c(C#N)c1 224171447 573473934 /nfs/dbraw/zinc/47/39/34/573473934.db2.gz XEIMTPRTLFKKEF-UHFFFAOYSA-N 1 0 133.174 0.691 10 30 ACEERO C[C@@H]([NH3+])CC1=NOC(=O)C1 107282870 573473974 /nfs/dbraw/zinc/47/39/74/573473974.db2.gz BCSFQBOKDYSHOR-SCSAIBSYSA-N 1 0 142.158 0.027 10 30 ACEERO C[NH+]=C(NCCC#N)SC 238411686 573474012 /nfs/dbraw/zinc/47/40/12/573474012.db2.gz XXODIKVXFCVLRZ-UHFFFAOYSA-N 1 0 157.242 0.838 10 30 ACEERO O=C1CC([C@@H]2CCC[NH2+]2)=NO1 107282659 573474044 /nfs/dbraw/zinc/47/40/44/573474044.db2.gz ZGJSSDPCQSUNRO-YFKPBYRVSA-N 1 0 154.169 0.041 10 30 ACEERO [NH3+][C@H]1CCC[C@H]1C1=NOC(=O)C1 107282713 573474195 /nfs/dbraw/zinc/47/41/95/573474195.db2.gz UVUOAMMKOVMHGV-RITPCOANSA-N 1 0 168.196 0.417 10 30 ACEERO [NH3+][C@@H]1CCC[C@H]1C1=NOC(=O)C1 107282708 573474262 /nfs/dbraw/zinc/47/42/62/573474262.db2.gz UVUOAMMKOVMHGV-PHDIDXHHSA-N 1 0 168.196 0.417 10 30 ACEERO O=C1CC([C@H]2CCCC[NH2+]2)=NO1 107282670 573474411 /nfs/dbraw/zinc/47/44/11/573474411.db2.gz NHCTUNNOGQMUKS-ZCFIWIBFSA-N 1 0 168.196 0.431 10 30 ACEERO Cc1nc2c([nH]1)C[C@@H](C#N)C2 259462701 573474435 /nfs/dbraw/zinc/47/44/35/573474435.db2.gz AGLARSWZGNAJLG-UHFFFAOYSA-N 1 0 147.181 0.957 10 30 ACEERO C[C@H](CC#N)[NH2+][C@H](CO)[C@@H]1CCOC1 308594621 573474479 /nfs/dbraw/zinc/47/44/79/573474479.db2.gz XUPKTCRADPGMBI-OPRDCNLKSA-N 1 0 198.266 0.276 10 30 ACEERO CC[C@H](O)[C@@H]([NH3+])CCC#N 259462873 573474590 /nfs/dbraw/zinc/47/45/90/573474590.db2.gz AJFMHCBUZOAVEQ-BQBZGAKWSA-N 1 0 142.202 0.388 10 30 ACEERO CC(C)COCCOC(=O)C#CC[NH3+] 717444202 573474625 /nfs/dbraw/zinc/47/46/25/573474625.db2.gz SDXDYHZIKXKDTL-UHFFFAOYSA-N 1 0 199.250 0.164 10 30 ACEERO [NH3+]CC#CC(=O)NCCCC1CCC1 717448149 573474679 /nfs/dbraw/zinc/47/46/79/573474679.db2.gz IFGQXMPERNNYMB-UHFFFAOYSA-N 1 0 194.278 0.645 10 30 ACEERO O=C1CC([C@@H]2CCCC[NH2+]2)=NO1 107282668 573474750 /nfs/dbraw/zinc/47/47/50/573474750.db2.gz NHCTUNNOGQMUKS-LURJTMIESA-N 1 0 168.196 0.431 10 30 ACEERO CC1C(=O)ON=C1C(C)(C)[NH3+] 107285342 573474899 /nfs/dbraw/zinc/47/48/99/573474899.db2.gz NLZSVGVTFJQYEN-SCSAIBSYSA-N 1 0 156.185 0.273 10 30 ACEERO O=C1CC(C[C@@H]2CCCC[NH2+]2)=NO1 107282796 573474981 /nfs/dbraw/zinc/47/49/81/573474981.db2.gz IZCVVSOUBHIGRP-ZETCQYMHSA-N 1 0 182.223 0.822 10 30 ACEERO [NH3+][C@@H]1CCC[C@@H]1C1=NOC(=O)C1 107282706 573475403 /nfs/dbraw/zinc/47/54/03/573475403.db2.gz UVUOAMMKOVMHGV-NTSWFWBYSA-N 1 0 168.196 0.417 10 30 ACEERO C[C@H](CC#N)[NH2+][C@H](CO)[C@H]1CCOC1 308594620 573475463 /nfs/dbraw/zinc/47/54/63/573475463.db2.gz XUPKTCRADPGMBI-KXUCPTDWSA-N 1 0 198.266 0.276 10 30 ACEERO C[C@H]([NH3+])CC1=NOC(=O)C1 107282867 573475464 /nfs/dbraw/zinc/47/54/64/573475464.db2.gz BCSFQBOKDYSHOR-BYPYZUCNSA-N 1 0 142.158 0.027 10 30 ACEERO C[C@@H](O)C#CCC[NH+](C)C 238412285 573475495 /nfs/dbraw/zinc/47/54/95/573475495.db2.gz IPIZKJYZHSYZEL-MRVPVSSYSA-N 1 0 141.214 0.322 10 30 ACEERO CC1C(=O)ON=C1[C@H]1CCCC[NH2+]1 107285387 573475529 /nfs/dbraw/zinc/47/55/29/573475529.db2.gz VZCMYUBISYIXGJ-NKWVEPMBSA-N 1 0 182.223 0.677 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N(CC#C)CCC 130126794 573475596 /nfs/dbraw/zinc/47/55/96/573475596.db2.gz SHFRPYVJJNXGRV-SNVBAGLBSA-N 1 0 192.262 0.209 10 30 ACEERO [NH3+][C@H]1CCC[C@@H]1C1=NOC(=O)C1 107282710 573475607 /nfs/dbraw/zinc/47/56/07/573475607.db2.gz UVUOAMMKOVMHGV-WDSKDSINSA-N 1 0 168.196 0.417 10 30 ACEERO C=CCO[C@@H](C)C(=O)NCCC[NH3+] 308585524 573475633 /nfs/dbraw/zinc/47/56/33/573475633.db2.gz RSBBZGGGLGIVKK-QMMMGPOBSA-N 1 0 186.255 0.043 10 30 ACEERO C#CCONC(=O)[C@@H](C[NH3+])CC(C)C 308594049 573475651 /nfs/dbraw/zinc/47/56/51/573475651.db2.gz XJNNKGVMRPMPAF-SECBINFHSA-N 1 0 198.266 0.288 10 30 ACEERO O=C1CC(C[C@@H]2CCC[NH2+]C2)=NO1 107282803 573475656 /nfs/dbraw/zinc/47/56/56/573475656.db2.gz JRNHHMSRTVGGTQ-ZETCQYMHSA-N 1 0 182.223 0.679 10 30 ACEERO C=CCO[C@H](C)C(=O)NCCC[NH3+] 308585523 573475676 /nfs/dbraw/zinc/47/56/76/573475676.db2.gz RSBBZGGGLGIVKK-MRVPVSSYSA-N 1 0 186.255 0.043 10 30 ACEERO C[C@@H](CNCC(F)F)/C(N)=N/O 147790264 573479269 /nfs/dbraw/zinc/47/92/69/573479269.db2.gz ARCXUQQURSYZDJ-BYPYZUCNSA-N 1 0 181.186 0.224 10 30 ACEERO OCC#CC[NH2+]C1CCCC1 259469197 573479270 /nfs/dbraw/zinc/47/92/70/573479270.db2.gz WQBWTPDFBRCMML-UHFFFAOYSA-N 1 0 153.225 0.514 10 30 ACEERO O=C1CCCN(C2CC[NH2+]CC2)O1 257818486 573479388 /nfs/dbraw/zinc/47/93/88/573479388.db2.gz DZZMLCXVGZUVSK-UHFFFAOYSA-N 1 0 184.239 0.292 10 30 ACEERO C=CC[C@H](C)[C@@H](O)[C@H]1C[NH2+]CCOC1 715828945 573479616 /nfs/dbraw/zinc/47/96/16/573479616.db2.gz SNPGCUKZIXQXSE-GARJFASQSA-N 1 0 199.294 0.796 10 30 ACEERO C#CCN(CCC)C(=O)C[NH2+]CC=C 130133367 573479677 /nfs/dbraw/zinc/47/96/77/573479677.db2.gz GGSXDLKOYGRDQL-UHFFFAOYSA-N 1 0 194.278 0.634 10 30 ACEERO C=CCCCN1CCO[C@@H](C[NH2+]C)C1 126294553 573479845 /nfs/dbraw/zinc/47/98/45/573479845.db2.gz XKRDOBIAPZURDY-NSHDSACASA-N 1 0 198.310 0.873 10 30 ACEERO CCO[C@@]1(CC=O)CC[N@H+](C)C1 257819060 573485368 /nfs/dbraw/zinc/48/53/68/573485368.db2.gz FFKVRFRIOAIOOG-SECBINFHSA-N 1 0 171.240 0.686 10 30 ACEERO O=CCC#CC[NH+]1CCCC1 259106791 573485403 /nfs/dbraw/zinc/48/54/03/573485403.db2.gz FCNYBAYMBQWIPQ-UHFFFAOYSA-N 1 0 151.209 0.675 10 30 ACEERO C#CCN(CCC)C(=O)C[C@@H](C)[NH3+] 130148408 573485590 /nfs/dbraw/zinc/48/55/90/573485590.db2.gz WCGWFVWPZAIBNS-SECBINFHSA-N 1 0 182.267 0.596 10 30 ACEERO C=CCOCCN1CCC[NH2+][C@H](C)C1 308599864 573485729 /nfs/dbraw/zinc/48/57/29/573485729.db2.gz UIZJSSZVDQUSCP-LLVKDONJSA-N 1 0 198.310 0.873 10 30 ACEERO C=CCOCCN1CCC[NH2+][C@@H](C)C1 308599865 573485900 /nfs/dbraw/zinc/48/59/00/573485900.db2.gz UIZJSSZVDQUSCP-NSHDSACASA-N 1 0 198.310 0.873 10 30 ACEERO C[N@@H+]1CC[C@@H](NC(=O)CCC#N)C1 258677183 573486130 /nfs/dbraw/zinc/48/61/30/573486130.db2.gz KJPDWRAKXNHXMM-MRVPVSSYSA-N 1 0 181.239 0.110 10 30 ACEERO C[NH2+]C[C@H](C#N)c1ccncc1 258675362 573486166 /nfs/dbraw/zinc/48/61/66/573486166.db2.gz VTHPKSIEWBFRIH-VIFPVBQESA-N 1 0 161.208 0.908 10 30 ACEERO C[N@@H+]1CC[C@H](NC(=O)CCC#N)C1 258677187 573486178 /nfs/dbraw/zinc/48/61/78/573486178.db2.gz KJPDWRAKXNHXMM-QMMMGPOBSA-N 1 0 181.239 0.110 10 30 ACEERO C#CCNCC[NH+]1C[C@@H]2CCC[C@H]2C1 126310461 573486436 /nfs/dbraw/zinc/48/64/36/573486436.db2.gz LLKLRMIPCDVBMJ-RYUDHWBXSA-N 1 0 192.306 0.941 10 30 ACEERO C#CCN(CCC)C(=O)C[NH2+]CCC 130158338 573486449 /nfs/dbraw/zinc/48/64/49/573486449.db2.gz MXTIRPZRDVJCNE-UHFFFAOYSA-N 1 0 196.294 0.858 10 30 ACEERO [NH3+]CC#CCNC1(C(F)F)CC1 717452978 573486568 /nfs/dbraw/zinc/48/65/68/573486568.db2.gz ACPBMXSOCXPTER-UHFFFAOYSA-N 1 0 174.194 0.336 10 30 ACEERO CN(CC1CC[NH+](C)CC1)C(=O)C#N 258681216 573490723 /nfs/dbraw/zinc/49/07/23/573490723.db2.gz 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81595142 574020703 /nfs/dbraw/zinc/02/07/03/574020703.db2.gz KIAKEEJQFNYOIR-UHFFFAOYSA-N 1 0 190.250 0.609 10 30 ACEERO [NH3+][C@@H](CS)CCCS 111485629 574020718 /nfs/dbraw/zinc/02/07/18/574020718.db2.gz NUHAHVGCDPBTJI-RXMQYKEDSA-N 1 0 151.300 0.954 10 30 ACEERO C=CCN1C(=O)C[C@H]([NH3+])C1(C)C 259274239 574020800 /nfs/dbraw/zinc/02/08/00/574020800.db2.gz NXCRGOFXIFRREY-ZETCQYMHSA-N 1 0 168.240 0.511 10 30 ACEERO C[C@H](C#N)CN(C)C1C[NH2+]C1 85258258 574020943 /nfs/dbraw/zinc/02/09/43/574020943.db2.gz ZEXFQCNFFNNJQF-SSDOTTSWSA-N 1 0 153.229 0.050 10 30 ACEERO N#CCc1cc([C@H](N)C[NH3+])cs1 104506145 574020968 /nfs/dbraw/zinc/02/09/68/574020968.db2.gz GVXUBSIYZLQRJZ-MRVPVSSYSA-N 1 0 181.264 0.773 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N(CC=C)CC=C 128144755 574020986 /nfs/dbraw/zinc/02/09/86/574020986.db2.gz KCOHPNFGYQTUBT-JTQLQIEISA-N 1 0 192.262 0.538 10 30 ACEERO N#CC[C@@H](N)c1ccc(N)nc1 104515011 574023515 /nfs/dbraw/zinc/02/35/15/574023515.db2.gz ILZVGBOGJRYFDJ-SSDOTTSWSA-N 1 0 162.196 0.577 10 30 ACEERO N#CC[C@@H](N)c1ccc(C=O)nc1 104515792 574023554 /nfs/dbraw/zinc/02/35/54/574023554.db2.gz BYYMOAULBYEFSK-SECBINFHSA-N 1 0 175.191 0.808 10 30 ACEERO C=C[C@@H]([NH3+])c1ccnc(N)c1 104512961 574023601 /nfs/dbraw/zinc/02/36/01/574023601.db2.gz GYIKTYAGSSNYMJ-SSDOTTSWSA-N 1 0 149.197 0.850 10 30 ACEERO CCCN(CC#N)C1C[NH2+]C1 85271148 574023611 /nfs/dbraw/zinc/02/36/11/574023611.db2.gz JXENPGWLOONIHP-UHFFFAOYSA-N 1 0 153.229 0.194 10 30 ACEERO Cc1cnc(N)c([C@H](N)CC#N)c1 104515006 574023900 /nfs/dbraw/zinc/02/39/00/574023900.db2.gz ICOCHXMMWLTSPO-MRVPVSSYSA-N 1 0 176.223 0.886 10 30 ACEERO CCCN(CCC#N)C1C[NH2+]C1 85271152 574023925 /nfs/dbraw/zinc/02/39/25/574023925.db2.gz GFPQGAWRDBWRNS-UHFFFAOYSA-N 1 0 167.256 0.584 10 30 ACEERO N#C[C@H]1CCSC[C@@H]1[NH3+] 258524361 574024102 /nfs/dbraw/zinc/02/41/02/574024102.db2.gz MTMAMRQNVDDFDA-RITPCOANSA-N 1 0 142.227 0.590 10 30 ACEERO C[C@@H](C#N)S[C@@H](C)C[NH3+] 85307249 574032605 /nfs/dbraw/zinc/03/26/05/574032605.db2.gz QGROYRMDJCVPRH-WDSKDSINSA-N 1 0 144.243 0.979 10 30 ACEERO CC#CCCC(=O)C[NH2+]C 143780333 574032680 /nfs/dbraw/zinc/03/26/80/574032680.db2.gz RRGRGFMFJOXGSM-UHFFFAOYSA-N 1 0 139.198 0.578 10 30 ACEERO N#Cc1ncc(N2CCC[C@@H]([NH3+])C2)o1 259287385 574033069 /nfs/dbraw/zinc/03/30/69/574033069.db2.gz HOLHCLPBSMBGER-SSDOTTSWSA-N 1 0 192.222 0.474 10 30 ACEERO CC#CCCC(=O)C[NH+](C)C 143782233 574033117 /nfs/dbraw/zinc/03/31/17/574033117.db2.gz ABRLFELCSJUQSO-UHFFFAOYSA-N 1 0 153.225 0.921 10 30 ACEERO N#Cc1ncc(N2CCC[C@H]([NH3+])C2)o1 259287389 574033152 /nfs/dbraw/zinc/03/31/52/574033152.db2.gz HOLHCLPBSMBGER-ZETCQYMHSA-N 1 0 192.222 0.474 10 30 ACEERO COc1ncc(C#N)n1CC[NH+](C)C 259287433 574033175 /nfs/dbraw/zinc/03/31/75/574033175.db2.gz HPLBKDOUBMSYEL-UHFFFAOYSA-N 1 0 194.238 0.325 10 30 ACEERO C[C@H](C#N)SCCC[NH3+] 85315963 574033194 /nfs/dbraw/zinc/03/31/94/574033194.db2.gz FYLZYCXHMGZTCD-ZCFIWIBFSA-N 1 0 144.243 0.980 10 30 ACEERO C[C@@H](C#N)C[NH2+]C(C)(C)[C@@H](C)O 128185006 574033202 /nfs/dbraw/zinc/03/32/02/574033202.db2.gz GLIOOYGTTUCWDQ-JGVFFNPUSA-N 1 0 170.256 0.895 10 30 ACEERO C[C@H]([NH3+])CSCCC#N 85314204 574033312 /nfs/dbraw/zinc/03/33/12/574033312.db2.gz XKMBXJJUUQNPMJ-LURJTMIESA-N 1 0 144.243 0.980 10 30 ACEERO C[C@H]([NH3+])CSCC#N 85314360 574033332 /nfs/dbraw/zinc/03/33/32/574033332.db2.gz SSLKOYIDHIQFDO-YFKPBYRVSA-N 1 0 130.216 0.590 10 30 ACEERO C[C@H]([NH3+])CS[C@@H](C)C#N 85313765 574033383 /nfs/dbraw/zinc/03/33/83/574033383.db2.gz HSQBNCNZCUARHB-WDSKDSINSA-N 1 0 144.243 0.979 10 30 ACEERO C[C@H]([NH3+])CS[C@H](C)C#N 85313768 574033536 /nfs/dbraw/zinc/03/35/36/574033536.db2.gz HSQBNCNZCUARHB-NTSWFWBYSA-N 1 0 144.243 0.979 10 30 ACEERO N#Cc1ccc(N2C[C@H]([NH3+])C2=O)cc1 227618413 574033754 /nfs/dbraw/zinc/03/37/54/574033754.db2.gz OXOYIYRYQPQWQR-VIFPVBQESA-N 1 0 187.202 0.232 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N[C@H](C)C(C)C 128177041 574033823 /nfs/dbraw/zinc/03/38/23/574033823.db2.gz DHQITAMADPYAPA-BDAKNGLRSA-N 1 0 182.267 0.498 10 30 ACEERO C[C@H](C#N)C[NH2+]C(C)(C)[C@@H](C)O 128184775 574033992 /nfs/dbraw/zinc/03/39/92/574033992.db2.gz GLIOOYGTTUCWDQ-HTQZYQBOSA-N 1 0 170.256 0.895 10 30 ACEERO C[C@@H]([NH3+])CSCCC#N 85314205 574034033 /nfs/dbraw/zinc/03/40/33/574034033.db2.gz XKMBXJJUUQNPMJ-ZCFIWIBFSA-N 1 0 144.243 0.980 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N[C@@H](C)C(C)C 128177264 574034085 /nfs/dbraw/zinc/03/40/85/574034085.db2.gz DHQITAMADPYAPA-IUCAKERBSA-N 1 0 182.267 0.498 10 30 ACEERO C[C@@H](C#N)SCCC[NH3+] 85315962 574034102 /nfs/dbraw/zinc/03/41/02/574034102.db2.gz FYLZYCXHMGZTCD-LURJTMIESA-N 1 0 144.243 0.980 10 30 ACEERO C[C@@H]([NH3+])CSCC#N 85314361 574034197 /nfs/dbraw/zinc/03/41/97/574034197.db2.gz SSLKOYIDHIQFDO-RXMQYKEDSA-N 1 0 130.216 0.590 10 30 ACEERO C[C@@H]([NH3+])CS[C@H](C)C#N 85313770 574034259 /nfs/dbraw/zinc/03/42/59/574034259.db2.gz HSQBNCNZCUARHB-PHDIDXHHSA-N 1 0 144.243 0.979 10 30 ACEERO CC(C)(C)[N@@H+]1CC[C@H](NCC#N)C1 259289190 574034442 /nfs/dbraw/zinc/03/44/42/574034442.db2.gz KVNQPNFFXWCHFU-VIFPVBQESA-N 1 0 181.283 0.972 10 30 ACEERO C[C@@H](C#N)SC[C@@H](C)[NH3+] 85313767 574034443 /nfs/dbraw/zinc/03/44/43/574034443.db2.gz HSQBNCNZCUARHB-RITPCOANSA-N 1 0 144.243 0.979 10 30 ACEERO C#CC[C@H]([NH3+])C(=O)N[C@@H](C)CC(C)C 128211297 574039194 /nfs/dbraw/zinc/03/91/94/574039194.db2.gz JPYDYYOJIFIMNF-UWVGGRQHSA-N 1 0 196.294 0.888 10 30 ACEERO C[C@H]([NH3+])[C@H](N)c1cccc(C#N)c1 306989379 574039309 /nfs/dbraw/zinc/03/93/09/574039309.db2.gz HFIUQJFOXFLUOO-XVKPBYJWSA-N 1 0 175.235 0.905 10 30 ACEERO C[C@@H]([NH3+])[C@@H](N)c1cccc(C#N)c1 306989373 574039410 /nfs/dbraw/zinc/03/94/10/574039410.db2.gz HFIUQJFOXFLUOO-GMSGAONNSA-N 1 0 175.235 0.905 10 30 ACEERO C=C(Cl)C[C@H]([NH3+])C(=O)NC 197921696 574039521 /nfs/dbraw/zinc/03/95/21/574039521.db2.gz HWKWBNZWXBELRY-YFKPBYRVSA-N 1 0 162.620 0.202 10 30 ACEERO N#Cc1cnccc1OC1CC([NH3+])C1 306985355 574039737 /nfs/dbraw/zinc/03/97/37/574039737.db2.gz NFZVFMREHNIMDZ-UHFFFAOYSA-N 1 0 189.218 0.822 10 30 ACEERO C#CC[C@@H]([NH3+])C(=O)N[C@H](C)C1CC1 128243983 574039849 /nfs/dbraw/zinc/03/98/49/574039849.db2.gz MORMGFLTMRUYAR-VXNVDRBHSA-N 1 0 180.251 0.252 10 30 ACEERO N#Cc1cnccc1O[C@H]1CC[NH2+]C1 306983461 574039919 /nfs/dbraw/zinc/03/99/19/574039919.db2.gz KRMAWIGLNSGJHW-VIFPVBQESA-N 1 0 189.218 0.694 10 30 ACEERO C#CC[NH2+]C[C@@H](C)N1CC[C@@H](F)C1 689900261 574039939 /nfs/dbraw/zinc/03/99/39/574039939.db2.gz WPKZGOVYNWLFGG-NXEZZACHSA-N 1 0 184.258 0.642 10 30 ACEERO C=CC[C@@H]([NH3+])C(=O)N1CCOC[C@H]1C 128255683 574044111 /nfs/dbraw/zinc/04/41/11/574044111.db2.gz MQJRZAAAEQTDDA-RKDXNWHRSA-N 1 0 198.266 0.137 10 30 ACEERO [NH3+]CCN(CCS)CCS 113031281 574044434 /nfs/dbraw/zinc/04/44/34/574044434.db2.gz CHCGMDPLAVRZJI-UHFFFAOYSA-N 1 0 180.342 0.107 10 30 ACEERO CN(CCC#N)c1cccc(NN)[nH+]1 87884097 574048242 /nfs/dbraw/zinc/04/82/42/574048242.db2.gz UUWYSLXJNQTVSE-UHFFFAOYSA-N 1 0 191.238 0.717 10 30 ACEERO C=C(CC)C[N@@H+]1C[C@@H](O)C[C@@H]1CO 308289075 491093290 /nfs/dbraw/zinc/09/32/90/491093290.db2.gz FZOMGKGOQVZNAV-ZJUUUORDSA-N 1 0 185.267 0.380 10 30 ACEERO C#Cc1cncc(N2CC[NH2+]CC2)c1 13703902 518366277 /nfs/dbraw/zinc/36/62/77/518366277.db2.gz ZCTZJNSQECNUGL-UHFFFAOYSA-N 1 0 187.246 0.473 10 30 ACEERO C=CC[C@H](CO)[NH2+][C@H]1CCOC[C@H]1C 389198234 538439019 /nfs/dbraw/zinc/43/90/19/538439019.db2.gz BTYZBTLIOSAQAU-MXWKQRLJSA-N 1 0 199.294 0.938 10 30 ACEERO C=CC[C@H](CO)[NH2+][C@@H]1CN(C)C[C@@H]1C 389339658 538440968 /nfs/dbraw/zinc/44/09/68/538440968.db2.gz XTQYAKKSDQILCS-HBNTYKKESA-N 1 0 198.310 0.463 10 30 ACEERO C[C@@H]1CC[N@H+](C[C@H](O)CC#N)CCO1 932341607 629655166 /nfs/dbraw/zinc/65/51/66/629655166.db2.gz KYFDAWPRGSFSJL-NXEZZACHSA-N 1 0 198.266 0.372 10 30 ACEERO C[C@H]1CC[N@H+](C[C@H](O)CC#N)CCO1 932341608 629655748 /nfs/dbraw/zinc/65/57/48/629655748.db2.gz KYFDAWPRGSFSJL-VHSXEESVSA-N 1 0 198.266 0.372 10 30 ACEERO C[NH+](C)[C@H]1[C@@H]2CN(CC#N)C[C@@H]21 306651062 629667605 /nfs/dbraw/zinc/66/76/05/629667605.db2.gz BZZSMPIPJYVAJI-BRPSZJMVSA-N 1 0 165.240 0.002 10 30 ACEERO CNC(NCc1ncccc1C)=[NH+]C 306685708 629669888 /nfs/dbraw/zinc/66/98/88/629669888.db2.gz JEXTWIQCMAQLLD-UHFFFAOYSA-N 1 0 192.266 0.685 10 30 ACEERO C#CC[N@@H+](C)[C@H]1CC[C@H](O)CC1 306671414 629671435 /nfs/dbraw/zinc/67/14/35/629671435.db2.gz YTFPSHMQMUOCID-MGCOHNPYSA-N 1 0 167.252 0.855 10 30 ACEERO C[C@H]([NH2+]CCC#N)[C@@H](C)O 306738347 629672457 /nfs/dbraw/zinc/67/24/57/629672457.db2.gz AFLURLSCPIKJRU-NKWVEPMBSA-N 1 0 142.202 0.259 10 30 ACEERO C[C@H](O)[C@@H](C)[NH2+]CCC#N 306738354 629672717 /nfs/dbraw/zinc/67/27/17/629672717.db2.gz AFLURLSCPIKJRU-RQJHMYQMSA-N 1 0 142.202 0.259 10 30 ACEERO C[C@@H](O)[C@@H](C)[NH2+]CCC#N 306738349 629674137 /nfs/dbraw/zinc/67/41/37/629674137.db2.gz AFLURLSCPIKJRU-RNFRBKRXSA-N 1 0 142.202 0.259 10 30 ACEERO CCN/C(=[NH+]/CC)N1CCOC[C@H]1C 306695399 629675828 /nfs/dbraw/zinc/67/58/28/629675828.db2.gz WALWANCLPZOWJF-SECBINFHSA-N 1 0 199.298 0.693 10 30 ACEERO CCN/C(=[NH+]/CC)N1CCOC[C@@H]1C 306695401 629676008 /nfs/dbraw/zinc/67/60/08/629676008.db2.gz WALWANCLPZOWJF-VIFPVBQESA-N 1 0 199.298 0.693 10 30 ACEERO C[NH+](C)[C@H]1[C@@H]2CN(CCC#N)C[C@@H]21 306843269 629677176 /nfs/dbraw/zinc/67/71/76/629677176.db2.gz GCXKMZVJXQTRQE-MYJAWHEDSA-N 1 0 179.267 0.392 10 30 ACEERO C#CC[N@H+]1CC[C@H](O)C1(C)C 306940013 629685735 /nfs/dbraw/zinc/68/57/35/629685735.db2.gz BGGYEIRBNICBJI-QMMMGPOBSA-N 1 0 153.225 0.465 10 30 ACEERO CN(C)C(=[NH2+])NCc1ccoc1 306247533 629687320 /nfs/dbraw/zinc/68/73/20/629687320.db2.gz PHDTXCJLIXCFNP-UHFFFAOYSA-N 1 0 167.212 0.656 10 30 ACEERO C#CC[N@H+]1CC[C@@H](O)C[C@H]1C 306203529 629690260 /nfs/dbraw/zinc/69/02/60/629690260.db2.gz CODWDRAFJKXYQR-RKDXNWHRSA-N 1 0 153.225 0.465 10 30 ACEERO C[C@H]([NH3+])CN(C)c1cnc(C#N)cn1 306407149 629697858 /nfs/dbraw/zinc/69/78/58/629697858.db2.gz JCHWANLUNHZFKO-ZETCQYMHSA-N 1 0 191.238 0.132 10 30 ACEERO CNC(NC[C@]1(O)CCC[C@H]1C)=[NH+]C 306518818 629702168 /nfs/dbraw/zinc/70/21/68/629702168.db2.gz HQBQGVHEYUIULI-PSASIEDQSA-N 1 0 199.298 0.332 10 30 ACEERO CNC(NC[C@]1(O)CCC[C@@H]1C)=[NH+]C 306518821 629705905 /nfs/dbraw/zinc/70/59/05/629705905.db2.gz HQBQGVHEYUIULI-WCBMZHEXSA-N 1 0 199.298 0.332 10 30 ACEERO C=CCN1CC[C@@H]1C[NH3+] 757155262 629710881 /nfs/dbraw/zinc/71/08/81/629710881.db2.gz FTKYPQMWHHFDDD-SSDOTTSWSA-N 1 0 126.203 0.205 10 30 ACEERO C=CCN1CC[C@H]1C[NH3+] 757155270 629715052 /nfs/dbraw/zinc/71/50/52/629715052.db2.gz FTKYPQMWHHFDDD-ZETCQYMHSA-N 1 0 126.203 0.205 10 30 ACEERO COC[C@H](S)CCC[NH3+] 757160149 629718525 /nfs/dbraw/zinc/71/85/25/629718525.db2.gz KFYDIWWBDJGZRE-ZCFIWIBFSA-N 1 0 149.259 0.670 10 30 ACEERO COC[C@@H](S)CCC[NH3+] 757160139 629720291 /nfs/dbraw/zinc/72/02/91/629720291.db2.gz KFYDIWWBDJGZRE-LURJTMIESA-N 1 0 149.259 0.670 10 30 ACEERO CCn1ccnc1CNC(NC)=[NH+]C 307022233 629734152 /nfs/dbraw/zinc/73/41/52/629734152.db2.gz DSDHCVSIZZAKST-UHFFFAOYSA-N 1 0 195.270 0.198 10 30 ACEERO CNC(NCC[C@@H]1CCCO1)=[NH+]C 307094844 629737707 /nfs/dbraw/zinc/73/77/07/629737707.db2.gz CCXMXXIPYVVZAP-QMMMGPOBSA-N 1 0 185.271 0.350 10 30 ACEERO C[C@H]([NH3+])CN(C)c1cc(C#N)ccn1 307055903 629739681 /nfs/dbraw/zinc/73/96/81/629739681.db2.gz UXNKVNAAIBQNEY-QMMMGPOBSA-N 1 0 190.250 0.737 10 30 ACEERO C=CC[N@H+]1C[C@H]2C[C@@]2(CO)C1 307125769 629743519 /nfs/dbraw/zinc/74/35/19/629743519.db2.gz HZEPKFZVGMLVOZ-BDAKNGLRSA-N 1 0 153.225 0.487 10 30 ACEERO C#CC[N@H+]1CCC[C@H](O)[C@@H]1C 307103158 629744490 /nfs/dbraw/zinc/74/44/90/629744490.db2.gz BLTCBFPTAKUKMR-IUCAKERBSA-N 1 0 153.225 0.465 10 30 ACEERO C#CC[N@H+]1CCC[C@@H]1C(=O)N(C)C 307196012 629749804 /nfs/dbraw/zinc/74/98/04/629749804.db2.gz SJZBEJODLOEGIV-SECBINFHSA-N 1 0 180.251 0.172 10 30 ACEERO CNC(NCCc1nccs1)=[NH+]C 307361284 629761549 /nfs/dbraw/zinc/76/15/49/629761549.db2.gz HDHBCEXDURNWDJ-UHFFFAOYSA-N 1 0 198.295 0.480 10 30 ACEERO C[C@H]1C[C@H]1NC(=[NH2+])N(C)C1CC1 307461666 629765377 /nfs/dbraw/zinc/76/53/77/629765377.db2.gz FZEBIKHGRUQOIZ-POYBYMJQSA-N 1 0 167.256 0.804 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/nfs/dbraw/zinc/49/01/79/1224490179.db2.gz BIBNEUXFYLYFTL-JTQLQIEISA-N 1 0 196.294 0.856 10 30 ACEERO C#CC[NH2+][C@H](C)CN(C)C(=O)CCC 1571374796 1224490185 /nfs/dbraw/zinc/49/01/85/1224490185.db2.gz JZHVEFJCCAEUTE-SNVBAGLBSA-N 1 0 196.294 0.856 10 30 ACEERO C#CCC[N@@H+](C)[C@H](C)CNC(=O)CC 1570690869 1224490222 /nfs/dbraw/zinc/49/02/22/1224490222.db2.gz GHIGBLVBBJWVSU-SNVBAGLBSA-N 1 0 196.294 0.856 10 30 ACEERO C#CCC[NH2+][C@@H](C)[C@@H](C)NC(=O)CC 1570584593 1224490240 /nfs/dbraw/zinc/49/02/40/1224490240.db2.gz POCLKOSMHFFQNT-VHSXEESVSA-N 1 0 196.294 0.903 10 30 ACEERO C#CC[NH2+][C@@H](C)[C@H](C)NC(=O)C(C)C 1570590223 1224490296 /nfs/dbraw/zinc/49/02/96/1224490296.db2.gz NLFVICVXWSZQSB-UWVGGRQHSA-N 1 0 196.294 0.758 10 30 ACEERO C#CC[NH2+]CCC[C@H](C)NC(=O)CC 1571203485 1224490310 /nfs/dbraw/zinc/49/03/10/1224490310.db2.gz JHMCLJLWIGTUAF-JTQLQIEISA-N 1 0 196.294 0.904 10 30 ACEERO CC#CC[NH2+][C@@H](C)CN(C)C(C)=O 1571375114 1224490345 /nfs/dbraw/zinc/49/03/45/1224490345.db2.gz PRIMZHGVWYYVLL-VIFPVBQESA-N 1 0 182.267 0.466 10 30 ACEERO C#CC[NH2+][C@@H](C)CN(C)C(=O)CCC 1571374795 1224490452 /nfs/dbraw/zinc/49/04/52/1224490452.db2.gz JZHVEFJCCAEUTE-JTQLQIEISA-N 1 0 196.294 0.856 10 30 ACEERO CC#CC[NH2+][C@H](C)CN(C)C(C)=O 1571375113 1224490459 /nfs/dbraw/zinc/49/04/59/1224490459.db2.gz PRIMZHGVWYYVLL-SECBINFHSA-N 1 0 182.267 0.466 10 30 ACEERO C#CCC[NH2+][C@H](C)CN(C)C(=O)CC 1571373122 1224490469 /nfs/dbraw/zinc/49/04/69/1224490469.db2.gz BIBNEUXFYLYFTL-SNVBAGLBSA-N 1 0 196.294 0.856 10 30 ACEERO C#CC[NH2+][C@@H](C)[C@@H](C)NC(=O)C(C)C 1570590224 1224490570 /nfs/dbraw/zinc/49/05/70/1224490570.db2.gz NLFVICVXWSZQSB-VHSXEESVSA-N 1 0 196.294 0.758 10 30 ACEERO C#CC[NH2+][C@@H](C)[C@@H](C)NC(C)=O 1570584340 1224490578 /nfs/dbraw/zinc/49/05/78/1224490578.db2.gz MAUAUSLAHZNKET-JGVFFNPUSA-N 1 0 168.240 0.122 10 30 ACEERO C#CCC[N@@H+](C)[C@@H](C)CNC(=O)CC 1570690868 1224490600 /nfs/dbraw/zinc/49/06/00/1224490600.db2.gz GHIGBLVBBJWVSU-JTQLQIEISA-N 1 0 196.294 0.856 10 30 ACEERO C#CC[NH2+][C@@H](C)[C@H](C)NC(C)=O 1570584342 1224490635 /nfs/dbraw/zinc/49/06/35/1224490635.db2.gz MAUAUSLAHZNKET-YUMQZZPRSA-N 1 0 168.240 0.122 10 30 ACEERO C#CCC[NH2+][C@@H](C)[C@H](C)NC(=O)CC 1570584592 1224490647 /nfs/dbraw/zinc/49/06/47/1224490647.db2.gz POCLKOSMHFFQNT-UWVGGRQHSA-N 1 0 196.294 0.903 10 30 ACEERO C#CC[N@@H+](C)[C@H](C)CNC(C)=O 1570691371 1224490708 /nfs/dbraw/zinc/49/07/08/1224490708.db2.gz TUTUKOQIUAXFCM-MRVPVSSYSA-N 1 0 168.240 0.076 10 30 ACEERO C#CCC[NH2+][C@H](C)[C@@H](C)NC(=O)CC 1570584591 1224490775 /nfs/dbraw/zinc/49/07/75/1224490775.db2.gz POCLKOSMHFFQNT-NXEZZACHSA-N 1 0 196.294 0.903 10 30 ACEERO C#CC[NH2+][C@H](C)[C@H](C)NC(=O)C(C)C 1570590225 1224490779 /nfs/dbraw/zinc/49/07/79/1224490779.db2.gz NLFVICVXWSZQSB-ZJUUUORDSA-N 1 0 196.294 0.758 10 30 ACEERO C#CC[NH2+][C@H](C)[C@H](C)NC(C)=O 1570584341 1224490789 /nfs/dbraw/zinc/49/07/89/1224490789.db2.gz MAUAUSLAHZNKET-SFYZADRCSA-N 1 0 168.240 0.122 10 30 ACEERO C#CC[N@@H+](C)[C@@H](C)CNC(C)=O 1570691372 1224490799 /nfs/dbraw/zinc/49/07/99/1224490799.db2.gz TUTUKOQIUAXFCM-QMMMGPOBSA-N 1 0 168.240 0.076 10 30 ACEERO C#CC[NH2+][C@H](C)[C@@H](C)NC(=O)C(C)C 1570590222 1224490870 /nfs/dbraw/zinc/49/08/70/1224490870.db2.gz NLFVICVXWSZQSB-NXEZZACHSA-N 1 0 196.294 0.758 10 30 ACEERO CC#CC(=O)N(C)CCCC[NH+](C)C 1593889997 1224497795 /nfs/dbraw/zinc/49/77/95/1224497795.db2.gz SPBXZDQEVXBOET-UHFFFAOYSA-N 1 0 196.294 0.810 10 30 ACEERO CN(CC[NH+](C)C)C(=O)[C@@H]1C[C@@H]1C#N 1630413082 1224503637 /nfs/dbraw/zinc/50/36/37/1224503637.db2.gz VRGBORUIEWMKOP-RKDXNWHRSA-N 1 0 195.266 0.166 10 30 ACEERO C#C[C@@H](C)NC(=O)C(=C)C[NH+](C)C 1639230830 1224507088 /nfs/dbraw/zinc/50/70/88/1224507088.db2.gz UAXSWBNHXFTXSS-SECBINFHSA-N 1 0 180.251 0.242 10 30 ACEERO C#C[C@H](C)NC(=O)C(=C)C[NH+](C)C 1639230831 1224507334 /nfs/dbraw/zinc/50/73/34/1224507334.db2.gz UAXSWBNHXFTXSS-VIFPVBQESA-N 1 0 180.251 0.242 10 30 ACEERO C#CC[N@H+](C[C@@H](O)C(C)(C)O)C(C)C 1644616800 1224512624 /nfs/dbraw/zinc/51/26/24/1224512624.db2.gz SVTHCRPNWSURTA-SNVBAGLBSA-N 1 0 199.294 0.462 10 30 ACEERO N#CC1CC[NH+](C[C@H](O)C2CC2)CC1 1644457938 1224512689 /nfs/dbraw/zinc/51/26/89/1224512689.db2.gz VWZCTWBIBMKGQC-NSHDSACASA-N 1 0 194.278 0.993 10 30 ACEERO N#CC1CC[NH+](C[C@@H](O)C2CC2)CC1 1644457937 1224512984 /nfs/dbraw/zinc/51/29/84/1224512984.db2.gz VWZCTWBIBMKGQC-LLVKDONJSA-N 1 0 194.278 0.993 10 30 ACEERO C#CC[N@H+](C[C@H](O)C(C)(C)O)C(C)C 1644616799 1224513003 /nfs/dbraw/zinc/51/30/03/1224513003.db2.gz SVTHCRPNWSURTA-JTQLQIEISA-N 1 0 199.294 0.462 10 30 ACEERO C#CC[N@H+](C)CCCC#N 1645493418 1224513644 /nfs/dbraw/zinc/51/36/44/1224513644.db2.gz PRWKKDHXIAEYRG-UHFFFAOYSA-N 1 0 136.198 0.855 10 30 ACEERO C#CCOCC[N@H+]1CC[C@H](CO)[C@H]1C 1645445642 1224513894 /nfs/dbraw/zinc/51/38/94/1224513894.db2.gz XUSFEHIZYDQTSF-GHMZBOCLSA-N 1 0 197.278 0.339 10 30 ACEERO C#CCOCC[N@H+]1CC[C@H](CO)[C@@H]1C 1645445645 1224513950 /nfs/dbraw/zinc/51/39/50/1224513950.db2.gz XUSFEHIZYDQTSF-WDEREUQCSA-N 1 0 197.278 0.339 10 30 ACEERO C#CCOCC[N@H+]1CC[C@@H](CO)[C@@H]1C 1645445644 1224514151 /nfs/dbraw/zinc/51/41/51/1224514151.db2.gz XUSFEHIZYDQTSF-QWRGUYRKSA-N 1 0 197.278 0.339 10 30 ACEERO C#CCOCC[N@H+]1CC[C@@H](CO)[C@H]1C 1645445643 1224514209 /nfs/dbraw/zinc/51/42/09/1224514209.db2.gz XUSFEHIZYDQTSF-MNOVXSKESA-N 1 0 197.278 0.339 10 30 ACEERO CC#CC[N@@H+]1C[C@H]2CC[C@@H](O)[C@H]2C1 1655576570 1224514401 /nfs/dbraw/zinc/51/44/01/1224514401.db2.gz RERFFGKXGJNUGL-OUAUKWLOSA-N 1 0 179.263 0.712 10 30 ACEERO C[N@@H+](CC1CCC1)C[C@H](O)CC#N 1655796928 1224515845 /nfs/dbraw/zinc/51/58/45/1224515845.db2.gz AVFVXCFUVDPCHU-SNVBAGLBSA-N 1 0 182.267 0.993 10 30 ACEERO C=CCNC(=O)NCC#CC[NH+](C)C 1685772382 1224517680 /nfs/dbraw/zinc/51/76/80/1224517680.db2.gz HWAGTUILIWKGAI-UHFFFAOYSA-N 1 0 195.266 0.037 10 30 ACEERO N#Cc1ccc(NC2C[NH2+]C2)cc1 84416142 526660135 /nfs/dbraw/zinc/66/01/35/526660135.db2.gz HJWYHEBQDBCCLL-UHFFFAOYSA-N 1 0 173.219 0.942 10 30 ACEERO C#CC[C@H](C)C[NH3+] 307228225 527165084 /nfs/dbraw/zinc/16/50/84/527165084.db2.gz HDDJERJWCUVSFP-LURJTMIESA-N 1 0 97.161 0.605 10 30 ACEERO Cc1ccc(C=[N+]=O)s1 504652944 528154034 /nfs/dbraw/zinc/15/40/34/528154034.db2.gz SBCNSFGOGCWULT-UHFFFAOYSA-O 1 0 140.187 0.774 10 30 in-vitro ACEERO C[NH2+]C1CN(c2cc(C#N)ccn2)C1 307466714 529956339 /nfs/dbraw/zinc/95/63/39/529956339.db2.gz KHWHBQRXDKCAQH-UHFFFAOYSA-N 1 0 188.234 0.361 10 30 ACEERO