smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)CCC1=C[C@@H]([NH3+])C[NH2+]C1 675076910 537792418 /nfs/dbraw/zinc/79/24/18/537792418.db2.gz GZPATQQJPDRZPH-SNVBAGLBSA-N 2 1 166.268 1.200 10 30 ADEEMP C=C(C)CCC1=C[C@H]([NH3+])C[NH2+]C1 675076906 537793194 /nfs/dbraw/zinc/79/31/94/537793194.db2.gz GZPATQQJPDRZPH-JTQLQIEISA-N 2 1 166.268 1.200 10 30 ADEEMP C=C(CC)CC1=C[C@@H]([NH3+])C[NH2+]C1 675078172 537801499 /nfs/dbraw/zinc/80/14/99/537801499.db2.gz WOLODSVMCNYQCR-SNVBAGLBSA-N 2 1 166.268 1.200 10 30 ADEEMP C=CC[C@@H](C)C1=C[C@@H]([NH3+])C[NH2+]C1 675078240 537801676 /nfs/dbraw/zinc/80/16/76/537801676.db2.gz ODRWPHHEWYSFCU-PSASIEDQSA-N 2 1 166.268 1.056 10 30 ADEEMP C=CC[C@H](C)C1=C[C@H]([NH3+])C[NH2+]C1 675078245 537801798 /nfs/dbraw/zinc/80/17/98/537801798.db2.gz ODRWPHHEWYSFCU-WPRPVWTQSA-N 2 1 166.268 1.056 10 30 ADEEMP C=CC[C@H](C)C1=C[C@@H]([NH3+])C[NH2+]C1 675078244 537802066 /nfs/dbraw/zinc/80/20/66/537802066.db2.gz ODRWPHHEWYSFCU-WCBMZHEXSA-N 2 1 166.268 1.056 10 30 ADEEMP C=C(CC)CC1=C[C@H]([NH3+])C[NH2+]C1 675078170 537802287 /nfs/dbraw/zinc/80/22/87/537802287.db2.gz WOLODSVMCNYQCR-JTQLQIEISA-N 2 1 166.268 1.200 10 30 ADEEMP C=CC[C@@H](C)C1=C[C@H]([NH3+])C[NH2+]C1 675078241 537802419 /nfs/dbraw/zinc/80/24/19/537802419.db2.gz ODRWPHHEWYSFCU-SCZZXKLOSA-N 2 1 166.268 1.056 10 30 ADEEMP C#CCC[NH2+][C@@]1(C[NH3+])CCC[C@@H]1CC 125282222 571910708 /nfs/dbraw/zinc/91/07/08/571910708.db2.gz XJBPZQOKCOCSAS-NWDGAFQWSA-N 2 1 194.322 1.507 10 30 ADEEMP C=CC[C@H](C)[NH2+]C[C@@H]1CCCC[NH2+]1 235069519 572050028 /nfs/dbraw/zinc/05/00/28/572050028.db2.gz KPUMHWNGEROIJA-QWRGUYRKSA-N 2 1 182.311 1.683 10 30 ADEEMP C=C(C)CC[NH2+]C1(C[NH3+])CC(OC)C1 687818011 571986545 /nfs/dbraw/zinc/98/65/45/571986545.db2.gz ULHHBYCRPAQKMQ-UHFFFAOYSA-N 2 1 198.310 1.049 10 30 ADEEMP C=CC[N@H+](C)CC[C@H](C)CC[NH3+] 393444915 571992940 /nfs/dbraw/zinc/99/29/40/571992940.db2.gz FZFQVJFSJAATMB-SNVBAGLBSA-N 2 1 170.300 1.479 10 30 ADEEMP C=C(C)C[N@@H+]1CCC[C@@H](C[NH2+]CC)C1 82645848 572079266 /nfs/dbraw/zinc/07/92/66/572079266.db2.gz VVJFAZCKUYUVPV-LBPRGKRZSA-N 2 1 196.338 1.884 10 30 ADEEMP C=C(CC)C[NH2+][C@H]1C[NH2+]C[C@@H](C)C1 401868798 571996749 /nfs/dbraw/zinc/99/67/49/571996749.db2.gz JIHMRDCKHDYWKZ-WDEREUQCSA-N 2 1 182.311 1.540 10 30 ADEEMP C=CCCC[N@@H+]1CC[C@@](C)([NH3+])C1 405855277 757224380 /nfs/dbraw/zinc/22/43/80/757224380.db2.gz ZPATWQAGYKVAQS-SNVBAGLBSA-N 2 1 168.284 1.376 10 30 ADEEMP C=CCCC[N@@H+]1CC[C@](C)([NH3+])C1 405855275 757230154 /nfs/dbraw/zinc/23/01/54/757230154.db2.gz ZPATWQAGYKVAQS-JTQLQIEISA-N 2 1 168.284 1.376 10 30 ADEEMP C=CCC[N@@H+]1C[C@H]([NH3+])C(C)(C)C1 642833431 757278169 /nfs/dbraw/zinc/27/81/69/757278169.db2.gz GSRDAPUCSRMKCX-VIFPVBQESA-N 2 1 168.284 1.232 10 30 ADEEMP C=CCC[N@H+]1C[C@H]([NH3+])C(C)(C)C1 642833431 757278199 /nfs/dbraw/zinc/27/81/99/757278199.db2.gz GSRDAPUCSRMKCX-VIFPVBQESA-N 2 1 168.284 1.232 10 30 ADEEMP C=CCC[N@@H+]1C[C@@H]([NH3+])C(C)(C)C1 642833428 757279187 /nfs/dbraw/zinc/27/91/87/757279187.db2.gz GSRDAPUCSRMKCX-SECBINFHSA-N 2 1 168.284 1.232 10 30 ADEEMP C=CCC[N@H+]1C[C@@H]([NH3+])C(C)(C)C1 642833428 757279224 /nfs/dbraw/zinc/27/92/24/757279224.db2.gz GSRDAPUCSRMKCX-SECBINFHSA-N 2 1 168.284 1.232 10 30 ADEEMP CC(C)C[N@@H+](C)CCC/C(N)=N/O 37108636 572094969 /nfs/dbraw/zinc/09/49/69/572094969.db2.gz LKLQKFRRVFFERQ-UHFFFAOYSA-N 2 1 187.287 1.101 10 30 ADEEMP C=CC[N@H+](C[C@H]1C[C@@H]([NH3+])C1)C1CC1 693578916 757396667 /nfs/dbraw/zinc/39/66/67/757396667.db2.gz LWKBTJCTIZKTHR-AOOOYVTPSA-N 2 1 180.295 1.374 10 30 ADEEMP C=CC[N@@H+](C[C@H]1C[C@@H]([NH3+])C1)C(C)C 693584622 757398430 /nfs/dbraw/zinc/39/84/30/757398430.db2.gz DKUOPZWIKLWRBX-PHIMTYICSA-N 2 1 182.311 1.620 10 30 ADEEMP C=CCCC[NH2+]C[C@H]1CC[N@H+](C)C1 70591697 572239729 /nfs/dbraw/zinc/23/97/29/572239729.db2.gz NGLSIUMTLODADZ-LLVKDONJSA-N 2 1 182.311 1.494 10 30 ADEEMP C=CC[N@H+](C)CC1C[C@@H]2CC[C@H](C1)[NH2+]2 699301612 757465876 /nfs/dbraw/zinc/46/58/76/757465876.db2.gz PVFJOOCIIOQCEY-YOGCLGLASA-N 2 1 194.322 1.635 10 30 ADEEMP CC#CCC[N@H+]1CC[C@@](C)(C[NH3+])C1 307605514 572635340 /nfs/dbraw/zinc/63/53/40/572635340.db2.gz YNSNLGGXBKMTND-NSHDSACASA-N 2 1 180.295 1.071 10 30 ADEEMP C=CCC[N@H+](C)[C@H](C)CC[NH3+] 307868821 572679087 /nfs/dbraw/zinc/67/90/87/572679087.db2.gz ICGRCLZHBRNXEI-SECBINFHSA-N 2 1 156.273 1.232 10 30 ADEEMP C=C(C)C[N@H+]1CC[C@](C)(C[NH3+])C1 307662637 572676487 /nfs/dbraw/zinc/67/64/87/572676487.db2.gz YGSBALBNXFMCSL-SNVBAGLBSA-N 2 1 168.284 1.233 10 30 ADEEMP C=CCC[N@H+]1CCC[C@@]12CC[NH2+]C2 885387099 757517371 /nfs/dbraw/zinc/51/73/71/757517371.db2.gz PMIOOZCQVTVBEP-NSHDSACASA-N 2 1 180.295 1.390 10 30 ADEEMP C=CCC[N@H+]1CCC[C@]12CC[NH2+]C2 885387098 757526373 /nfs/dbraw/zinc/52/63/73/757526373.db2.gz PMIOOZCQVTVBEP-LLVKDONJSA-N 2 1 180.295 1.390 10 30 ADEEMP C=CC[NH+]1C[C@@H]2C[N@@H+](C)CC[C@H]2C1 306973894 572820460 /nfs/dbraw/zinc/82/04/60/572820460.db2.gz XRLHSWPPNMACEE-QWRGUYRKSA-N 2 1 180.295 1.056 10 30 ADEEMP C=CC[N@@H+]1C[C@@H]2C[NH+](C)CC[C@H]2C1 306973894 572820462 /nfs/dbraw/zinc/82/04/62/572820462.db2.gz XRLHSWPPNMACEE-QWRGUYRKSA-N 2 1 180.295 1.056 10 30 ADEEMP C=CC[N@H+]1C[C@@H]2C[NH+](C)CC[C@H]2C1 306973894 572820464 /nfs/dbraw/zinc/82/04/64/572820464.db2.gz XRLHSWPPNMACEE-QWRGUYRKSA-N 2 1 180.295 1.056 10 30 ADEEMP C[N@@H+](CCCC#N)C1CCC([NH3+])CC1 85870046 572831105 /nfs/dbraw/zinc/83/11/05/572831105.db2.gz XQMCVXNDGPOHAF-UHFFFAOYSA-N 2 1 195.310 1.492 10 30 ADEEMP C#CCCC[N@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 307066908 572895561 /nfs/dbraw/zinc/89/55/61/572895561.db2.gz WOYIVESSXQQJOD-RYUDHWBXSA-N 2 1 192.306 1.084 10 30 ADEEMP C=CCC[N@H+](C)C[C@H]1CC[C@@H]([NH3+])C1 308181472 572902400 /nfs/dbraw/zinc/90/24/00/572902400.db2.gz HLZMDVLVTZRYOG-WDEREUQCSA-N 2 1 182.311 1.622 10 30 ADEEMP C=CCC[N@H+](C)C[C@@H]1C[NH2+]C[C@H]1C 308204421 572933846 /nfs/dbraw/zinc/93/38/46/572933846.db2.gz XNCLYOBHQBNNSV-MNOVXSKESA-N 2 1 182.311 1.350 10 30 ADEEMP C=CCC[N@H+](C)C[C@@H]1C[NH2+]C[C@@H]1C 308204422 572933872 /nfs/dbraw/zinc/93/38/72/572933872.db2.gz XNCLYOBHQBNNSV-QWRGUYRKSA-N 2 1 182.311 1.350 10 30 ADEEMP CC[N@H+](C)CC[C@@H]1CCC[C@]1([NH3+])C#N 86532067 572950352 /nfs/dbraw/zinc/95/03/52/572950352.db2.gz VCCMNWJXRIVFLI-QWRGUYRKSA-N 2 1 195.310 1.349 10 30 ADEEMP CC[N@@H+](C)CC[C@@H]1CCC[C@]1([NH3+])C#N 86532067 572950354 /nfs/dbraw/zinc/95/03/54/572950354.db2.gz VCCMNWJXRIVFLI-QWRGUYRKSA-N 2 1 195.310 1.349 10 30 ADEEMP C=C(C[NH2+]C)C[C@@H]1CCC[N@@H+]1CC 258212420 573001415 /nfs/dbraw/zinc/00/14/15/573001415.db2.gz ODNNYMMKFVHDKC-NSHDSACASA-N 2 1 182.311 1.636 10 30 ADEEMP C=CC[N@@H+]1CCC(C)(C)[C@@H](CC[NH3+])C1 259319346 573052882 /nfs/dbraw/zinc/05/28/82/573052882.db2.gz QTXAHQNGTVDTTG-NSHDSACASA-N 2 1 196.338 1.869 10 30 ADEEMP C[C@@H]([NH3+])C[N@@H+](C)CCCC(C)(C)C#N 308489177 573071960 /nfs/dbraw/zinc/07/19/60/573071960.db2.gz PQPAXXPQDCGRIH-SNVBAGLBSA-N 2 1 197.326 1.595 10 30 ADEEMP C=CCC[NH2+]C(C[NH3+])(C1CC1)C1CC1 308492046 573076904 /nfs/dbraw/zinc/07/69/04/573076904.db2.gz REZGFPMEKFTBTL-UHFFFAOYSA-N 2 1 194.322 1.670 10 30 ADEEMP C#CC[N@H+](CCC)CC[C@@H]([NH3+])CCC 128678247 573087927 /nfs/dbraw/zinc/08/79/27/573087927.db2.gz HCWNCEBEWKFPDG-LBPRGKRZSA-N 2 1 196.338 1.849 10 30 ADEEMP CC[N@H+]1CCCC[C@H]1CC#CC[NH2+]C 258234155 573093975 /nfs/dbraw/zinc/09/39/75/573093975.db2.gz POGGOWQWVSVKBU-GFCCVEGCSA-N 2 1 194.322 1.474 10 30 ADEEMP C=CC[N@H+](C)Cc1cc(C)c(C[NH3+])o1 131957918 573121819 /nfs/dbraw/zinc/12/18/19/573121819.db2.gz KCUIXBGQEPGWCC-UHFFFAOYSA-N 2 1 194.278 1.665 10 30 ADEEMP C=CC[N@H+](C)[C@@H]1CC[C@H]1C[NH2+]C 131988616 573134880 /nfs/dbraw/zinc/13/48/80/573134880.db2.gz RGMULFUHUFRNFI-VHSXEESVSA-N 2 1 168.284 1.102 10 30 ADEEMP CC#CC[NH2+][C@@H](C[NH3+])[C@@H](C)C(C)C 308291897 573170762 /nfs/dbraw/zinc/17/07/62/573170762.db2.gz KPHGYHAARDSPIP-QWRGUYRKSA-N 2 1 182.311 1.219 10 30 ADEEMP CCC/C(C)=[NH+]\CC[NH3+] 104685588 573192660 /nfs/dbraw/zinc/19/26/60/573192660.db2.gz ROJBJUISFDHPGC-CLFYSBASSA-N 2 1 128.219 1.206 10 30 ADEEMP C=CC[N@H+](CC)[C@@H]1CC[C@@H]1C[NH2+]C 132037042 573192686 /nfs/dbraw/zinc/19/26/86/573192686.db2.gz IWNHCWOJXRQWRH-GHMZBOCLSA-N 2 1 182.311 1.492 10 30 ADEEMP C=CC[N@H+](CCC)[C@H]1CC[C@@H]1C[NH2+]C 132073275 573198850 /nfs/dbraw/zinc/19/88/50/573198850.db2.gz QRTHKAUWMSBFOR-NEPJUHHUSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[N@H+]1CCCC[NH2+]C(C)(C)C1 259371178 573202795 /nfs/dbraw/zinc/20/27/95/573202795.db2.gz KTOJUZMCKSULAE-UHFFFAOYSA-N 2 1 182.311 1.636 10 30 ADEEMP C=CC[N@H+](CCC)[C@H](C)[C@@H](C)C[NH3+] 132084036 573208053 /nfs/dbraw/zinc/20/80/53/573208053.db2.gz NZXAJHMXFHZMMI-WDEREUQCSA-N 2 1 184.327 1.868 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@H](C)CCC[NH3+] 132126098 573220888 /nfs/dbraw/zinc/22/08/88/573220888.db2.gz NCFDNNXICKFJGJ-SNVBAGLBSA-N 2 1 182.311 1.764 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@@H]1CC[C@@H]1C[NH2+]C 132140530 573227754 /nfs/dbraw/zinc/22/77/54/573227754.db2.gz NEBAVQZXFNYDFP-ZYHUDNBSSA-N 2 1 194.322 1.635 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@H]1CC[C@@H]1C[NH3+] 132153466 573234370 /nfs/dbraw/zinc/23/43/70/573234370.db2.gz NHTILKKOSODTLZ-KOLCDFICSA-N 2 1 180.295 1.374 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@@H](C)[C@@H](C)C[NH3+] 132152381 573234566 /nfs/dbraw/zinc/23/45/66/573234566.db2.gz OHSSGFDFCOTVQY-UWVGGRQHSA-N 2 1 182.311 1.620 10 30 ADEEMP C[NH2+]CC(C)(C)/C=[NH+]/C(C)C 238322980 573235084 /nfs/dbraw/zinc/23/50/84/573235084.db2.gz YRDOUENIPOEMSZ-YRNVUSSQSA-N 2 1 156.273 1.711 10 30 ADEEMP C=CC[C@H](C)[C@H]([NH2+]C)[C@H]1CCC[N@@H+]1C 715723455 573243004 /nfs/dbraw/zinc/24/30/04/573243004.db2.gz SEFXXASPGPHGAH-TUAOUCFPSA-N 2 1 196.338 1.881 10 30 ADEEMP C=CC[C@H](C)[C@H]([NH2+]C)[C@H]1CCC[N@H+]1C 715723455 573243010 /nfs/dbraw/zinc/24/30/10/573243010.db2.gz SEFXXASPGPHGAH-TUAOUCFPSA-N 2 1 196.338 1.881 10 30 ADEEMP C=C[C@H](C)n1c[nH+]cc1[C@@H](C)C[NH3+] 308331547 573261166 /nfs/dbraw/zinc/26/11/66/573261166.db2.gz KWVFDHSYKZVUFR-IUCAKERBSA-N 2 1 179.267 1.692 10 30 ADEEMP C=C[C@@H](C)n1c[nH+]cc1[C@@H](C)C[NH3+] 308331546 573261235 /nfs/dbraw/zinc/26/12/35/573261235.db2.gz KWVFDHSYKZVUFR-DTWKUNHWSA-N 2 1 179.267 1.692 10 30 ADEEMP CC[N@H+]1CCC[C@@H](CC#CC[NH2+]C)C1 258280056 573288093 /nfs/dbraw/zinc/28/80/93/573288093.db2.gz SNTUKSRIVUSCPL-GFCCVEGCSA-N 2 1 194.322 1.331 10 30 ADEEMP C=CC[N@@H+]1CC[C@H](C[NH2+]C)C(C)(C)C1 259407444 573296638 /nfs/dbraw/zinc/29/66/38/573296638.db2.gz YHQQXEPNRAUYPK-LLVKDONJSA-N 2 1 196.338 1.740 10 30 ADEEMP C=C(C[NH2+]C)C[C@@H]1CC[N@@H+](C)C1 258284010 573296954 /nfs/dbraw/zinc/29/69/54/573296954.db2.gz STUCFTONSCLLFU-JTQLQIEISA-N 2 1 168.284 1.104 10 30 ADEEMP CC(C)([NH3+])CC[NH2+][C@H]1CCC[C@@H]1C#N 308561761 573357027 /nfs/dbraw/zinc/35/70/27/573357027.db2.gz XVWRZWCKEKJKMK-ZJUUUORDSA-N 2 1 195.310 1.396 10 30 ADEEMP CC(C)[N@H+]1CCCC[C@H]1C#CC[NH3+] 258296247 573359178 /nfs/dbraw/zinc/35/91/78/573359178.db2.gz UHCUTQZITWEJIM-NSHDSACASA-N 2 1 180.295 1.211 10 30 ADEEMP C=C(C)Cn1c[nH+]cc1CC(C)(C)[NH3+] 308563869 573365532 /nfs/dbraw/zinc/36/55/32/573365532.db2.gz ZBLKORAPMFYEIE-UHFFFAOYSA-N 2 1 193.294 1.739 10 30 ADEEMP C=C(C[NH2+]C)[C@H]1CCCC[N@H+]1C 258015720 573374447 /nfs/dbraw/zinc/37/44/47/573374447.db2.gz BILVAHRCHUUXDI-SNVBAGLBSA-N 2 1 168.284 1.246 10 30 ADEEMP C=CC[N@H+](CC)C[C@@H]1CCC[NH2+]C1 133342632 573389321 /nfs/dbraw/zinc/38/93/21/573389321.db2.gz DYFQHMHGNRHKCE-LLVKDONJSA-N 2 1 182.311 1.494 10 30 ADEEMP C=C(C)C[N@H+]1CC[C@H](C)C[C@@H]1C[NH3+] 235594885 573403578 /nfs/dbraw/zinc/40/35/78/573403578.db2.gz BJRPNPKISHIJTF-WDEREUQCSA-N 2 1 182.311 1.622 10 30 ADEEMP C=C(C)C[N@@H+]1CC[C@H](C)C[C@@H]1C[NH3+] 235594885 573403586 /nfs/dbraw/zinc/40/35/86/573403586.db2.gz BJRPNPKISHIJTF-WDEREUQCSA-N 2 1 182.311 1.622 10 30 ADEEMP C=CCC[N@@H+]1C[C@H]2CCC[C@]2(C[NH3+])C1 308578849 573412127 /nfs/dbraw/zinc/41/21/27/573412127.db2.gz OCBIYTHJBLEUCO-NEPJUHHUSA-N 2 1 194.322 1.623 10 30 ADEEMP C=CC[N@@H+]1CC[C@H](CC[NH3+])C1(C)C 259442215 573412248 /nfs/dbraw/zinc/41/22/48/573412248.db2.gz ONWLEYQKSNPAHI-JTQLQIEISA-N 2 1 182.311 1.622 10 30 ADEEMP C=CC[N@@H+]1CC[C@@H](CC[NH3+])C1(C)C 259442218 573414944 /nfs/dbraw/zinc/41/49/44/573414944.db2.gz ONWLEYQKSNPAHI-SNVBAGLBSA-N 2 1 182.311 1.622 10 30 ADEEMP C=CC[N@H+]1C[C@@H](C[NH2+]C)CCC1(C)C 259448608 573437034 /nfs/dbraw/zinc/43/70/34/573437034.db2.gz OZPFZSBQEMPVKG-LLVKDONJSA-N 2 1 196.338 1.882 10 30 ADEEMP C=C(C[NH2+]C)C[C@@H]1CC[N@H+](C(C)C)C1 258021209 573440291 /nfs/dbraw/zinc/44/02/91/573440291.db2.gz BOQIDDZKKQBGLJ-LBPRGKRZSA-N 2 1 196.338 1.882 10 30 ADEEMP CCC[N@@H+](CC#CC[NH3+])CC1CC1 717425928 573440595 /nfs/dbraw/zinc/44/05/95/573440595.db2.gz CTXJHHGDWKXYCM-UHFFFAOYSA-N 2 1 180.295 1.071 10 30 ADEEMP CC[C@H]1CCC[N@@H+](CC#CC[NH3+])C1 717426212 573443187 /nfs/dbraw/zinc/44/31/87/573443187.db2.gz GLBIAAZNVAYOMQ-NSHDSACASA-N 2 1 180.295 1.071 10 30 ADEEMP C=C(C[NH3+])[C@@H]1CCCC[N@@H+]1CC 258355522 573443323 /nfs/dbraw/zinc/44/33/23/573443323.db2.gz YVUQRPPDCBQUHD-JTQLQIEISA-N 2 1 168.284 1.376 10 30 ADEEMP C=C(C[NH3+])[C@H]1CCCC[N@@H+]1CC 258355523 573443634 /nfs/dbraw/zinc/44/36/34/573443634.db2.gz YVUQRPPDCBQUHD-SNVBAGLBSA-N 2 1 168.284 1.376 10 30 ADEEMP C=C(C[NH3+])C[C@H]1CCC[N@@H+]1CC 258352217 573451852 /nfs/dbraw/zinc/45/18/52/573451852.db2.gz YNYUXPZDWIHZED-SNVBAGLBSA-N 2 1 168.284 1.376 10 30 ADEEMP C=C(CC[NH3+])[C@@H]1CCC[N@H+](CC)C1 258364425 573456849 /nfs/dbraw/zinc/45/68/49/573456849.db2.gz ZPIPSVAGKRJXJF-LLVKDONJSA-N 2 1 182.311 1.623 10 30 ADEEMP C#CC[C@@H](C)[NH2+]C[C@H]1CCCC[NH2+]1 235435920 571909185 /nfs/dbraw/zinc/90/91/85/571909185.db2.gz GFDTYRZXNSQTEM-GHMZBOCLSA-N 2 1 180.295 1.130 10 30 ADEEMP C=C[C@H](C)[NH2+]C[C@H]1CC[N@@H+](C)C1 235524401 571953471 /nfs/dbraw/zinc/95/34/71/571953471.db2.gz XTZYYKWALSYSFU-VHSXEESVSA-N 2 1 168.284 1.102 10 30 ADEEMP CC#CCN[C@@H]1CC[N@H+](CC)C[C@@H]1C 222682796 573492449 /nfs/dbraw/zinc/49/24/49/573492449.db2.gz JAWZRHNTFAVDME-NWDGAFQWSA-N 2 1 194.322 1.330 10 30 ADEEMP 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131708411 573910243 /nfs/dbraw/zinc/91/02/43/573910243.db2.gz ODFPKSUPSBSGAY-NSHDSACASA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[N@H+](C[C@H](C)[NH3+])C(C)(C)C 131713347 573910512 /nfs/dbraw/zinc/91/05/12/573910512.db2.gz XBWLSIHJMRIHKJ-VIFPVBQESA-N 2 1 170.300 1.620 10 30 ADEEMP C=CC[N@@H+](CC[NH3+])C(C)(C)C 131699633 573911054 /nfs/dbraw/zinc/91/10/54/573911054.db2.gz JPVIBKHXLOWLKU-UHFFFAOYSA-N 2 1 156.273 1.232 10 30 ADEEMP C=CC[N@H+](CC[NH3+])C(C)(C)C 131699633 573911057 /nfs/dbraw/zinc/91/10/57/573911057.db2.gz JPVIBKHXLOWLKU-UHFFFAOYSA-N 2 1 156.273 1.232 10 30 ADEEMP C=CC[N@H+](CCC[NH2+]C)C(C)(C)C 131714436 573911373 /nfs/dbraw/zinc/91/13/73/573911373.db2.gz GRRLDEYVGQGFHU-UHFFFAOYSA-N 2 1 184.327 1.882 10 30 ADEEMP C=C(CC)C[N@H+]1[C@H]2CC[C@@H]1C[C@H]([NH3+])C2 238182948 573911476 /nfs/dbraw/zinc/91/14/76/573911476.db2.gz KQEFFKYZIBHYSG-ZSBIGDGJSA-N 2 1 194.322 1.907 10 30 ADEEMP C=C(CC)C[N@H+]1[C@H]2CC[C@@H]1C[C@@H]([NH3+])C2 238182931 573913065 /nfs/dbraw/zinc/91/30/65/573913065.db2.gz KQEFFKYZIBHYSG-CNDDSTCGSA-N 2 1 194.322 1.907 10 30 ADEEMP C[N@H+]1CCC[C@H](C[NH2+]CCCC#N)C1 44537244 573916530 /nfs/dbraw/zinc/91/65/30/573916530.db2.gz RPLBLJBMCGTQKT-LLVKDONJSA-N 2 1 195.310 1.222 10 30 ADEEMP C=CC[C@@H](C)[N@@H+](C)CC[NH2+]CC 715058491 573916680 /nfs/dbraw/zinc/91/66/80/573916680.db2.gz QASICDYBGUKDNF-SNVBAGLBSA-N 2 1 170.300 1.492 10 30 ADEEMP C=CC[C@@H](C)[N@H+](C)CC[NH2+]CC 715058491 573916685 /nfs/dbraw/zinc/91/66/85/573916685.db2.gz QASICDYBGUKDNF-SNVBAGLBSA-N 2 1 170.300 1.492 10 30 ADEEMP C=CC[N@@H+](CC1([NH3+])CCCC1)C1CC1 131663302 573917148 /nfs/dbraw/zinc/91/71/48/573917148.db2.gz HDHVMTMYGZSACW-UHFFFAOYSA-N 2 1 194.322 1.908 10 30 ADEEMP C=CC[N@H+](CC1([NH3+])CCCC1)C1CC1 131663302 573917152 /nfs/dbraw/zinc/91/71/52/573917152.db2.gz HDHVMTMYGZSACW-UHFFFAOYSA-N 2 1 194.322 1.908 10 30 ADEEMP C=C(C[NH3+])[C@H]1CCC[N@H+](C(C)C)C1 258180590 573919143 /nfs/dbraw/zinc/91/91/43/573919143.db2.gz LYUOAMCDEAXSOY-NSHDSACASA-N 2 1 182.311 1.622 10 30 ADEEMP C=CC[N@H+](C[C@@H]1CC[NH2+][C@H]1C)C1CC1 131670286 573920422 /nfs/dbraw/zinc/92/04/22/573920422.db2.gz DMYQSWRNEAHHNF-QWRGUYRKSA-N 2 1 194.322 1.635 10 30 ADEEMP C=CC[N@H+](C[C@H]1CC[NH2+][C@@H]1C)C1CC1 131670529 573920666 /nfs/dbraw/zinc/92/06/66/573920666.db2.gz DMYQSWRNEAHHNF-GHMZBOCLSA-N 2 1 194.322 1.635 10 30 ADEEMP C=CC[N@@H+](C[C@@](C)([NH3+])C1CC1)C1CC1 131664631 573921027 /nfs/dbraw/zinc/92/10/27/573921027.db2.gz MZDAVPHMYIOGEZ-GFCCVEGCSA-N 2 1 194.322 1.764 10 30 ADEEMP C=CC[N@H+](C[C@@](C)([NH3+])C1CC1)C1CC1 131664631 573921033 /nfs/dbraw/zinc/92/10/33/573921033.db2.gz MZDAVPHMYIOGEZ-GFCCVEGCSA-N 2 1 194.322 1.764 10 30 ADEEMP C=CC[N@H+](CC1(C[NH3+])CC1)C1CC1 131662624 573922069 /nfs/dbraw/zinc/92/20/69/573922069.db2.gz AIXDIKHNVHRLTD-UHFFFAOYSA-N 2 1 180.295 1.376 10 30 ADEEMP C=CC[N@H+](CCC[C@@H](C)[NH3+])C1CC1 131676628 573922202 /nfs/dbraw/zinc/92/22/02/573922202.db2.gz DGCFBWYJTNOPSZ-SNVBAGLBSA-N 2 1 182.311 1.764 10 30 ADEEMP C=CC[C@@H](C)[N@H+](C)C[C@@H](C)C[NH2+]C 715069678 573930649 /nfs/dbraw/zinc/93/06/49/573930649.db2.gz NVIRUMOTHXXPMB-WDEREUQCSA-N 2 1 184.327 1.738 10 30 ADEEMP C=CC[C@@H](C)[N@H+](C)C[C@H](C)C[NH2+]C 715069673 573930050 /nfs/dbraw/zinc/93/00/50/573930050.db2.gz NVIRUMOTHXXPMB-GHMZBOCLSA-N 2 1 184.327 1.738 10 30 ADEEMP C=CC[N@H+]1C[C@@H]([NH3+])CCC1(C)C 259585139 573933122 /nfs/dbraw/zinc/93/31/22/573933122.db2.gz ZPNXUGSDGPJZER-VIFPVBQESA-N 2 1 168.284 1.374 10 30 ADEEMP C=CC[N@@H+]1C[C@@H]([NH3+])CCC1(C)C 259585139 573933128 /nfs/dbraw/zinc/93/31/28/573933128.db2.gz ZPNXUGSDGPJZER-VIFPVBQESA-N 2 1 168.284 1.374 10 30 ADEEMP C=C(C[NH2+]C)C[N@@H+]1CC2CCC1CC2 308466159 573936459 /nfs/dbraw/zinc/93/64/59/573936459.db2.gz GJDUZTXIJMOXOW-UHFFFAOYSA-N 2 1 194.322 1.636 10 30 ADEEMP C=C(C[NH2+]C)C[N@H+]1CC2CCC1CC2 308466159 573936461 /nfs/dbraw/zinc/93/64/61/573936461.db2.gz GJDUZTXIJMOXOW-UHFFFAOYSA-N 2 1 194.322 1.636 10 30 ADEEMP C=CC[N@@H+]1CCC[NH2+]C[C@@H](C)C1 259245887 573938317 /nfs/dbraw/zinc/93/83/17/573938317.db2.gz DZUPAOSJBZVRTF-SNVBAGLBSA-N 2 1 168.284 1.104 10 30 ADEEMP C=CC[N@@H+]1CCC[NH2+]C[C@H](C)C1 259245883 573939715 /nfs/dbraw/zinc/93/97/15/573939715.db2.gz DZUPAOSJBZVRTF-JTQLQIEISA-N 2 1 168.284 1.104 10 30 ADEEMP C=CC[N@@H+]1CCC[C@@H](CC[NH2+]C)C1 259244660 573940097 /nfs/dbraw/zinc/94/00/97/573940097.db2.gz QAZFEWFJQCPHKC-NSHDSACASA-N 2 1 182.311 1.494 10 30 ADEEMP C=CC[N@H+](CCC)C[C@@H]1C[C@@H]1C[NH3+] 715076389 573942872 /nfs/dbraw/zinc/94/28/72/573942872.db2.gz ANDAPROVESVAFM-MNOVXSKESA-N 2 1 182.311 1.479 10 30 ADEEMP C#C[C@H](C)[NH2+]C(C[NH3+])(C1CC1)C1CC1 308469763 573943624 /nfs/dbraw/zinc/94/36/24/573943624.db2.gz IXKHUXRTWZPOEY-VIFPVBQESA-N 2 1 192.306 1.115 10 30 ADEEMP C#C[C@@H](C)[NH2+]C(C[NH3+])(C1CC1)C1CC1 308469762 573945169 /nfs/dbraw/zinc/94/51/69/573945169.db2.gz IXKHUXRTWZPOEY-SECBINFHSA-N 2 1 192.306 1.115 10 30 ADEEMP C=CC[N@H+](CCC)C[C@H]1C[C@@H]1C[NH3+] 715076385 573945610 /nfs/dbraw/zinc/94/56/10/573945610.db2.gz ANDAPROVESVAFM-GHMZBOCLSA-N 2 1 182.311 1.479 10 30 ADEEMP C=CC[N@H+](CCC)C[C@H]1C[C@H]1C[NH3+] 715076401 573947194 /nfs/dbraw/zinc/94/71/94/573947194.db2.gz ANDAPROVESVAFM-WDEREUQCSA-N 2 1 182.311 1.479 10 30 ADEEMP CCC[NH+]=CNc1cc[nH+]cc1 238211964 573958609 /nfs/dbraw/zinc/95/86/09/573958609.db2.gz SDLKXVGHQQJKPX-UHFFFAOYSA-N 2 1 163.224 1.741 10 30 ADEEMP CC[N@@H+](CCC[C@](C)(N)C#N)C1CC1 45309745 573967509 /nfs/dbraw/zinc/96/75/09/573967509.db2.gz OUTCFVHEMFUPMI-NSHDSACASA-N 2 1 195.310 1.492 10 30 ADEEMP CC[N@H+](CCC[C@](C)([NH3+])C#N)C1CC1 45309745 573967513 /nfs/dbraw/zinc/96/75/13/573967513.db2.gz OUTCFVHEMFUPMI-NSHDSACASA-N 2 1 195.310 1.492 10 30 ADEEMP CC[N@@H+](CCC[C@](C)([NH3+])C#N)C1CC1 45309745 573967518 /nfs/dbraw/zinc/96/75/18/573967518.db2.gz OUTCFVHEMFUPMI-NSHDSACASA-N 2 1 195.310 1.492 10 30 ADEEMP CC[N@@H+](C)CCC[C@](C)(C#N)NC 45309022 573967727 /nfs/dbraw/zinc/96/77/27/573967727.db2.gz WVMRWSRGXXSBMJ-SNVBAGLBSA-N 2 1 183.299 1.220 10 30 ADEEMP C[N@@H+](CCC[C@](C)(N)C#N)CC1CC1 45312764 573967904 /nfs/dbraw/zinc/96/79/04/573967904.db2.gz BOGKPWOXBLUQQN-NSHDSACASA-N 2 1 195.310 1.349 10 30 ADEEMP C[N@H+](CCC[C@](C)([NH3+])C#N)CC1CC1 45312764 573967907 /nfs/dbraw/zinc/96/79/07/573967907.db2.gz BOGKPWOXBLUQQN-NSHDSACASA-N 2 1 195.310 1.349 10 30 ADEEMP C[N@@H+](CCC[C@](C)([NH3+])C#N)CC1CC1 45312764 573967910 /nfs/dbraw/zinc/96/79/10/573967910.db2.gz BOGKPWOXBLUQQN-NSHDSACASA-N 2 1 195.310 1.349 10 30 ADEEMP CC(C)C[N@@H+](C)CCC[C@@](C)(N)C#N 45308603 573968132 /nfs/dbraw/zinc/96/81/32/573968132.db2.gz QPEUTMQEICOCJT-LLVKDONJSA-N 2 1 197.326 1.595 10 30 ADEEMP CC(C)C[N@H+](C)CCC[C@@](C)([NH3+])C#N 45308603 573968138 /nfs/dbraw/zinc/96/81/38/573968138.db2.gz QPEUTMQEICOCJT-LLVKDONJSA-N 2 1 197.326 1.595 10 30 ADEEMP CC(C)C[N@@H+](C)CCC[C@@](C)([NH3+])C#N 45308603 573968143 /nfs/dbraw/zinc/96/81/43/573968143.db2.gz QPEUTMQEICOCJT-LLVKDONJSA-N 2 1 197.326 1.595 10 30 ADEEMP CC(C)[N@@H+](C)CCCC[C@@](C)(N)C#N 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MJUNVVYAOTUIIT-NSHDSACASA-N 2 1 184.327 1.869 10 30 ADEEMP C=C(C)C[N@@H+](C)CC1([NH3+])CCC1 219316843 571799069 /nfs/dbraw/zinc/79/90/69/571799069.db2.gz APUURCYSUPCIEX-UHFFFAOYSA-N 2 1 168.284 1.376 10 30 ADEEMP C=C(C)C[N@H+](C)CC1([NH3+])CCC1 219316843 571799070 /nfs/dbraw/zinc/79/90/70/571799070.db2.gz APUURCYSUPCIEX-UHFFFAOYSA-N 2 1 168.284 1.376 10 30 ADEEMP C=CC[N@H+]1CC[C@H]([NH2+]CC)[C@H](C)C1 250587688 571801214 /nfs/dbraw/zinc/80/12/14/571801214.db2.gz BIDCOIYLPWNDOO-MNOVXSKESA-N 2 1 182.311 1.492 10 30 ADEEMP C=CC[N@@H+]1CC[C@H]([NH2+]CC)[C@H](C)C1 250587688 571801216 /nfs/dbraw/zinc/80/12/16/571801216.db2.gz BIDCOIYLPWNDOO-MNOVXSKESA-N 2 1 182.311 1.492 10 30 ADEEMP C=CC[N@H+]1CC[C@@H]([NH2+]CCC)[C@H](C)C1 250766052 571801367 /nfs/dbraw/zinc/80/13/67/571801367.db2.gz GOXFVMJHFCODAG-VXGBXAGGSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[N@@H+]1CC[C@@H]([NH2+]CCC)[C@H](C)C1 250766052 571801371 /nfs/dbraw/zinc/80/13/71/571801371.db2.gz GOXFVMJHFCODAG-VXGBXAGGSA-N 2 1 196.338 1.882 10 30 ADEEMP C[N@@H+](CCS)CCCCCC[NH3+] 39263991 571801593 /nfs/dbraw/zinc/80/15/93/571801593.db2.gz CUBYBWYTIVPKEP-UHFFFAOYSA-N 2 1 190.356 1.367 10 30 ADEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@H](C2CC2)C1 400018481 571812535 /nfs/dbraw/zinc/81/25/35/571812535.db2.gz AVJKMGYSFVBTIO-LBPRGKRZSA-N 2 1 194.322 1.494 10 30 ADEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@@H](C2CC2)C1 400018476 571813346 /nfs/dbraw/zinc/81/33/46/571813346.db2.gz AVJKMGYSFVBTIO-GFCCVEGCSA-N 2 1 194.322 1.494 10 30 ADEEMP C#CCC[N@@H+]1CC[C@H]([NH+](C)C)[C@H](C)C1 687802260 571821639 /nfs/dbraw/zinc/82/16/39/571821639.db2.gz ZBEUGVFSKGALIE-NEPJUHHUSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CCC[N@H+]1CC[C@H]([NH+](C)C)[C@H](C)C1 687802260 571821641 /nfs/dbraw/zinc/82/16/41/571821641.db2.gz ZBEUGVFSKGALIE-NEPJUHHUSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CCC[N@@H+]1CC[C@@H]([NH+](C)C)[C@@H](C)C1 687802261 571819739 /nfs/dbraw/zinc/81/97/39/571819739.db2.gz ZBEUGVFSKGALIE-NWDGAFQWSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CCC[N@H+]1CC[C@@H]([NH+](C)C)[C@@H](C)C1 687802261 571819741 /nfs/dbraw/zinc/81/97/41/571819741.db2.gz ZBEUGVFSKGALIE-NWDGAFQWSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CCC[N@@H+]1CC[C@H]([NH+](C)C)[C@@H](C)C1 687802262 571820934 /nfs/dbraw/zinc/82/09/34/571820934.db2.gz ZBEUGVFSKGALIE-RYUDHWBXSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CCC[N@H+]1CC[C@H]([NH+](C)C)[C@@H](C)C1 687802262 571820939 /nfs/dbraw/zinc/82/09/39/571820939.db2.gz ZBEUGVFSKGALIE-RYUDHWBXSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CCC[N@@H+]1CC[C@@H]([NH+](C)C)[C@H](C)C1 687802263 571821825 /nfs/dbraw/zinc/82/18/25/571821825.db2.gz ZBEUGVFSKGALIE-VXGBXAGGSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CCC[N@H+]1CC[C@@H]([NH+](C)C)[C@H](C)C1 687802263 571821827 /nfs/dbraw/zinc/82/18/27/571821827.db2.gz ZBEUGVFSKGALIE-VXGBXAGGSA-N 2 1 194.322 1.282 10 30 ADEEMP C[C@@H](C#N)C[N@@H+](C)CCCC[NH+](C)C 687802513 571825478 /nfs/dbraw/zinc/82/54/78/571825478.db2.gz JAHSWLROFMRBPD-NSHDSACASA-N 2 1 197.326 1.420 10 30 ADEEMP C[C@H](C#N)C[N@@H+](C)CCCC[NH+](C)C 687802512 571826092 /nfs/dbraw/zinc/82/60/92/571826092.db2.gz JAHSWLROFMRBPD-LLVKDONJSA-N 2 1 197.326 1.420 10 30 ADEEMP C=C[C@H](C)[NH2+][C@@H](C)[C@H]1CCC[NH2+]1 400345397 571838837 /nfs/dbraw/zinc/83/88/37/571838837.db2.gz HAPZFYKEDMPRCA-LPEHRKFASA-N 2 1 168.284 1.291 10 30 ADEEMP C#CC[C@H](C)[NH2+][C@@H](C)[C@H]1CCC[NH2+]1 400349213 571839030 /nfs/dbraw/zinc/83/90/30/571839030.db2.gz JEGAENKKJQRDAD-GARJFASQSA-N 2 1 180.295 1.128 10 30 ADEEMP C#CC[C@H](C)[NH2+][C@@H](C)[C@@H]1CCC[NH2+]1 400349211 571839100 /nfs/dbraw/zinc/83/91/00/571839100.db2.gz JEGAENKKJQRDAD-DCAQKATOSA-N 2 1 180.295 1.128 10 30 ADEEMP C=C[C@H](C)[NH2+][C@@H](C)[C@@H]1CCC[NH2+]1 400345395 571839842 /nfs/dbraw/zinc/83/98/42/571839842.db2.gz HAPZFYKEDMPRCA-GUBZILKMSA-N 2 1 168.284 1.291 10 30 ADEEMP C=C[C@H](C)[NH2+][C@H](C)[C@H]1CCC[NH2+]1 400345396 571839914 /nfs/dbraw/zinc/83/99/14/571839914.db2.gz HAPZFYKEDMPRCA-IVZWLZJFSA-N 2 1 168.284 1.291 10 30 ADEEMP C#CC[C@H](C)[NH2+][C@H](C)[C@@H]1CCC[NH2+]1 400349210 571840079 /nfs/dbraw/zinc/84/00/79/571840079.db2.gz JEGAENKKJQRDAD-AXFHLTTASA-N 2 1 180.295 1.128 10 30 ADEEMP C#CC[C@H](C)[NH2+][C@H](C)[C@H]1CCC[NH2+]1 400349214 571841136 /nfs/dbraw/zinc/84/11/36/571841136.db2.gz JEGAENKKJQRDAD-HBNTYKKESA-N 2 1 180.295 1.128 10 30 ADEEMP C=C[C@H](C)[NH2+][C@H](C)[C@@H]1CCC[NH2+]1 400345393 571841671 /nfs/dbraw/zinc/84/16/71/571841671.db2.gz HAPZFYKEDMPRCA-AEJSXWLSSA-N 2 1 168.284 1.291 10 30 ADEEMP C=CC[NH2+][C@@]1(C[NH3+])CCC[C@@H]1CC 229688187 571863390 /nfs/dbraw/zinc/86/33/90/571863390.db2.gz KBYBHMAFUWTHSI-WDEREUQCSA-N 2 1 182.311 1.670 10 30 ADEEMP C=CC[N@H+](C)Cc1ncccc1C[NH3+] 300756666 571881135 /nfs/dbraw/zinc/88/11/35/571881135.db2.gz MJXMVXIMZDQHED-UHFFFAOYSA-N 2 1 191.278 1.158 10 30 ADEEMP C=CC[N@H+](C)C[C@H]1CC[C@H]([NH3+])CC1 711050104 571878482 /nfs/dbraw/zinc/87/84/82/571878482.db2.gz NRHHSTZDDFYHNX-XYPYZODXSA-N 2 1 182.311 1.622 10 30 ADEEMP C#CCC[N@H+]1CC[C@@H](CC)C[C@H]1CN 300029121 571880903 /nfs/dbraw/zinc/88/09/03/571880903.db2.gz ODBVGJRRHVEEPI-NEPJUHHUSA-N 2 1 194.322 1.459 10 30 ADEEMP C#CCC[N@H+]1CC[C@@H](CC)C[C@H]1C[NH3+] 300029121 571880913 /nfs/dbraw/zinc/88/09/13/571880913.db2.gz ODBVGJRRHVEEPI-NEPJUHHUSA-N 2 1 194.322 1.459 10 30 ADEEMP C#CCC[N@@H+]1CC[C@@H](CC)C[C@H]1C[NH3+] 300029121 571880918 /nfs/dbraw/zinc/88/09/18/571880918.db2.gz ODBVGJRRHVEEPI-NEPJUHHUSA-N 2 1 194.322 1.459 10 30 ADEEMP C#CCC[N@H+]1CC[C@H](CC)C[C@H]1CN 300029123 571884051 /nfs/dbraw/zinc/88/40/51/571884051.db2.gz ODBVGJRRHVEEPI-RYUDHWBXSA-N 2 1 194.322 1.459 10 30 ADEEMP C#CCC[N@H+]1CC[C@H](CC)C[C@H]1C[NH3+] 300029123 571884061 /nfs/dbraw/zinc/88/40/61/571884061.db2.gz ODBVGJRRHVEEPI-RYUDHWBXSA-N 2 1 194.322 1.459 10 30 ADEEMP C#CCC[N@@H+]1CC[C@H](CC)C[C@H]1C[NH3+] 300029123 571884064 /nfs/dbraw/zinc/88/40/64/571884064.db2.gz ODBVGJRRHVEEPI-RYUDHWBXSA-N 2 1 194.322 1.459 10 30 ADEEMP C#C[C@@H](CC)[N@@H+](C)C[C@H]1CCC[NH2+]C1 300058793 571891372 /nfs/dbraw/zinc/89/13/72/571891372.db2.gz YLVJTSWNYGAIIZ-RYUDHWBXSA-N 2 1 194.322 1.330 10 30 ADEEMP C#C[C@H](CC)[N@@H+](C)C[C@H]1CCC[NH2+]C1 300058692 571892108 /nfs/dbraw/zinc/89/21/08/571892108.db2.gz YLVJTSWNYGAIIZ-NWDGAFQWSA-N 2 1 194.322 1.330 10 30 ADEEMP C=C(C)C[N@H+](C)C[C@H]1CC[NH2+][C@H](C)C1 300056341 571892214 /nfs/dbraw/zinc/89/22/14/571892214.db2.gz OXHCGTLHQZVDPY-NEPJUHHUSA-N 2 1 196.338 1.882 10 30 ADEEMP C=C(C)C[N@H+](C)C[C@@H]1CC[NH2+][C@H](C)C1 300056343 571892473 /nfs/dbraw/zinc/89/24/73/571892473.db2.gz OXHCGTLHQZVDPY-VXGBXAGGSA-N 2 1 196.338 1.882 10 30 ADEEMP C#CC[N@H+](CC)C[C@H]1CC[NH2+][C@H](C)C1 300057080 571893612 /nfs/dbraw/zinc/89/36/12/571893612.db2.gz XUMYUFLGDHMEJR-NEPJUHHUSA-N 2 1 194.322 1.330 10 30 ADEEMP C=CC[N@H+](CC)C[C@H]1CC[NH2+][C@H](C)C1 300056256 571893939 /nfs/dbraw/zinc/89/39/39/571893939.db2.gz OMJVNOGHDBCGRE-NEPJUHHUSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[N@H+](CC)C[C@@H]1CC[NH2+][C@H](C)C1 300056257 571893976 /nfs/dbraw/zinc/89/39/76/571893976.db2.gz OMJVNOGHDBCGRE-VXGBXAGGSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[C@@H](C)[NH2+]C[C@H]1CCCC[NH2+]1 235420984 571899556 /nfs/dbraw/zinc/89/95/56/571899556.db2.gz KPUMHWNGEROIJA-GHMZBOCLSA-N 2 1 182.311 1.683 10 30 ADEEMP C=C[C@@H](C)[N@@H+](CC)C[C@H]1CCC[NH2+]C1 300062914 571898132 /nfs/dbraw/zinc/89/81/32/571898132.db2.gz PAZCTKJPZBKZIV-NEPJUHHUSA-N 2 1 196.338 1.882 10 30 ADEEMP C=C[C@H](C)[N@@H+](CC)C[C@H]1CCC[NH2+]C1 300062915 571898248 /nfs/dbraw/zinc/89/82/48/571898248.db2.gz PAZCTKJPZBKZIV-RYUDHWBXSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[N@H+](C)C[C@H]1CCC[C@@H]([NH3+])C1 227651840 571899274 /nfs/dbraw/zinc/89/92/74/571899274.db2.gz UYTXBBAGQXUUPZ-WDEREUQCSA-N 2 1 182.311 1.622 10 30 ADEEMP C=CC[C@@H](C)[NH2+]C[C@@H]1CCCC[NH2+]1 235420343 571901638 /nfs/dbraw/zinc/90/16/38/571901638.db2.gz KPUMHWNGEROIJA-MNOVXSKESA-N 2 1 182.311 1.683 10 30 ADEEMP C#CC[C@@H](C)[NH2+]C[C@@H]1CCCC[NH2+]1 235435314 571905208 /nfs/dbraw/zinc/90/52/08/571905208.db2.gz GFDTYRZXNSQTEM-MNOVXSKESA-N 2 1 180.295 1.130 10 30 ADEEMP CC#CCC[NH2+][C@H](C[NH3+])CCC 125654874 571913916 /nfs/dbraw/zinc/91/39/16/571913916.db2.gz GXNMQCWZZIVAHO-JTQLQIEISA-N 2 1 168.284 1.117 10 30 ADEEMP C=C[C@@H](C)[N@@H+](C)C[C@@H]1CCC[NH2+]C1 235442094 571913985 /nfs/dbraw/zinc/91/39/85/571913985.db2.gz QAUXBMCEJHOBNJ-GHMZBOCLSA-N 2 1 182.311 1.492 10 30 ADEEMP C[N@@H+](CC#CC(C)(C)C)CCC[NH3+] 300783944 571926669 /nfs/dbraw/zinc/92/66/69/571926669.db2.gz RYZBZSULJLCCKW-UHFFFAOYSA-N 2 1 182.311 1.317 10 30 ADEEMP C#C[C@H](C)[NH2+][C@@]1(C[NH3+])CCC[C@H]1CC 166599601 571925055 /nfs/dbraw/zinc/92/50/55/571925055.db2.gz MEDVQKXKKLAGMX-QJPTWQEYSA-N 2 1 194.322 1.505 10 30 ADEEMP C[N@H+](CC#CC(C)(C)C)CCC[NH3+] 300783944 571926672 /nfs/dbraw/zinc/92/66/72/571926672.db2.gz RYZBZSULJLCCKW-UHFFFAOYSA-N 2 1 182.311 1.317 10 30 ADEEMP C#C[C@@H](C)[NH2+][C@@H](C[NH3+])CC(C)(C)C 166558914 571926570 /nfs/dbraw/zinc/92/65/70/571926570.db2.gz BNAIWBOTKGVOMH-NXEZZACHSA-N 2 1 182.311 1.361 10 30 ADEEMP CC#CC[NH2+][C@](CC)(C[NH3+])C1CC1 167783912 571927726 /nfs/dbraw/zinc/92/77/26/571927726.db2.gz WLJMFFDIXIGIME-LLVKDONJSA-N 2 1 180.295 1.117 10 30 ADEEMP C=CCC[NH2+][C@H](C[NH3+])CC(C)C 168647101 571928430 /nfs/dbraw/zinc/92/84/30/571928430.db2.gz LBKREQWDBGIYCD-JTQLQIEISA-N 2 1 170.300 1.526 10 30 ADEEMP C=CCC[NH2+][C@@]1(C[NH3+])CCO[C@H](C)C1 168631698 571928841 /nfs/dbraw/zinc/92/88/41/571928841.db2.gz ZGAKAUUZLBESIA-MNOVXSKESA-N 2 1 198.310 1.049 10 30 ADEEMP C=CCC[NH2+][C@H](C[NH3+])CCCC 168629867 571929936 /nfs/dbraw/zinc/92/99/36/571929936.db2.gz DSVRAPGTTLXJFU-JTQLQIEISA-N 2 1 170.300 1.670 10 30 ADEEMP CC#CC[NH2+][C@@](C)(C[NH3+])C1(C)CC1 167780654 571939596 /nfs/dbraw/zinc/93/95/96/571939596.db2.gz OXJWUVACCFFRMU-NSHDSACASA-N 2 1 180.295 1.117 10 30 ADEEMP C=C[C@H](C)[NH2+]C[C@H]1CC[N@H+](C2CC2)C1 235500851 571937253 /nfs/dbraw/zinc/93/72/53/571937253.db2.gz PSXXUSZNJXDKDY-WDEREUQCSA-N 2 1 194.322 1.635 10 30 ADEEMP C=CCC[N@@H+]1CCC[C@H]1C[NH2+]C1CC1 711284343 571938033 /nfs/dbraw/zinc/93/80/33/571938033.db2.gz IEXWSHCYMBOSSS-LBPRGKRZSA-N 2 1 194.322 1.779 10 30 ADEEMP C=CCC[N@H+]1CCC[C@H]1C[NH2+]C1CC1 711284343 571938035 /nfs/dbraw/zinc/93/80/35/571938035.db2.gz IEXWSHCYMBOSSS-LBPRGKRZSA-N 2 1 194.322 1.779 10 30 ADEEMP CC#CC[NH2+][C@](C)(CN)C1(C)CC1 167780759 571939277 /nfs/dbraw/zinc/93/92/77/571939277.db2.gz OXJWUVACCFFRMU-LLVKDONJSA-N 2 1 180.295 1.117 10 30 ADEEMP CC#CC[NH2+][C@](C)(C[NH3+])C1(C)CC1 167780759 571939279 /nfs/dbraw/zinc/93/92/79/571939279.db2.gz OXJWUVACCFFRMU-LLVKDONJSA-N 2 1 180.295 1.117 10 30 ADEEMP CC#CC[NH2+][C@@](C)(CN)C1(C)CC1 167780654 571939591 /nfs/dbraw/zinc/93/95/91/571939591.db2.gz OXJWUVACCFFRMU-NSHDSACASA-N 2 1 180.295 1.117 10 30 ADEEMP C=C[C@H](C)[NH2+]C[C@@H]1CC[N@@H+](C)C1 235502939 571939889 /nfs/dbraw/zinc/93/98/89/571939889.db2.gz XTZYYKWALSYSFU-UWVGGRQHSA-N 2 1 168.284 1.102 10 30 ADEEMP C#C[C@@H](C(C)C)[NH+]1CCC([NH2+]C)CC1 300890589 571942346 /nfs/dbraw/zinc/94/23/46/571942346.db2.gz JVCQTTAPHFCCHI-LBPRGKRZSA-N 2 1 194.322 1.328 10 30 ADEEMP C=C[C@H](C)[NH2+]C[C@@H]1CC[N@H+](C2CC2)C1 235516078 571943425 /nfs/dbraw/zinc/94/34/25/571943425.db2.gz PSXXUSZNJXDKDY-QWRGUYRKSA-N 2 1 194.322 1.635 10 30 ADEEMP C#C[C@H](C(C)C)[NH+]1CCC([NH2+]C)CC1 300890588 571945200 /nfs/dbraw/zinc/94/52/00/571945200.db2.gz JVCQTTAPHFCCHI-GFCCVEGCSA-N 2 1 194.322 1.328 10 30 ADEEMP C[NH+](C)CCC[NH2+]CC#CC(C)(C)C 300811136 571950099 /nfs/dbraw/zinc/95/00/99/571950099.db2.gz XJHNBNIWQVCVFL-UHFFFAOYSA-N 2 1 196.338 1.577 10 30 ADEEMP C=CC[NH2+][C@@]1(C[NH3+])CCCC[C@H]1OC 234797891 571962502 /nfs/dbraw/zinc/96/25/02/571962502.db2.gz AROCRXFVJUOFGP-GHMZBOCLSA-N 2 1 198.310 1.049 10 30 ADEEMP C=CC[NH2+][C@]1(C[NH3+])CCCC[C@@H]1OC 234793770 571963418 /nfs/dbraw/zinc/96/34/18/571963418.db2.gz AROCRXFVJUOFGP-QWRGUYRKSA-N 2 1 198.310 1.049 10 30 ADEEMP C#C[C@H](C)[NH2+][C@H](C[NH3+])[C@@H](C)CC(C)C 300828897 571970551 /nfs/dbraw/zinc/97/05/51/571970551.db2.gz BVNXTJZSBALFFM-SDDRHHMPSA-N 2 1 196.338 1.607 10 30 ADEEMP C#C[C@H](C)[NH2+][C@H](C[NH3+])[C@H](C)CC(C)C 300828893 571972082 /nfs/dbraw/zinc/97/20/82/571972082.db2.gz BVNXTJZSBALFFM-GRYCIOLGSA-N 2 1 196.338 1.607 10 30 ADEEMP C#C[C@H](C)[NH2+][C@@H](C[NH3+])[C@H](C)CC(C)C 300828904 571972258 /nfs/dbraw/zinc/97/22/58/571972258.db2.gz BVNXTJZSBALFFM-WOPDTQHZSA-N 2 1 196.338 1.607 10 30 ADEEMP C=C(C[NH3+])C[N@H+]1CCCO[C@@H](CC)C1 300836939 571978445 /nfs/dbraw/zinc/97/84/45/571978445.db2.gz GACHVAWYZWSUCH-NSHDSACASA-N 2 1 198.310 1.002 10 30 ADEEMP C=C(C[NH3+])C[N@H+]1CCCO[C@H](CC)C1 300836938 571978632 /nfs/dbraw/zinc/97/86/32/571978632.db2.gz GACHVAWYZWSUCH-LLVKDONJSA-N 2 1 198.310 1.002 10 30 ADEEMP C=C(C)CC[NH2+]C1(C[NH3+])CCC1 687818020 571984734 /nfs/dbraw/zinc/98/47/34/571984734.db2.gz AIFDXEWDQCKMKJ-UHFFFAOYSA-N 2 1 168.284 1.424 10 30 ADEEMP C=C(C)CC[NH2+][C@]1(C[NH3+])C[C@H](C)[C@H]1C 687818008 571984757 /nfs/dbraw/zinc/98/47/57/571984757.db2.gz PMNVSVCZUCKTMU-TUAOUCFPSA-N 2 1 196.338 1.916 10 30 ADEEMP C=CC[NH2+][C@H](C[NH3+])[C@H](C)CC(C)C 300848766 571984790 /nfs/dbraw/zinc/98/47/90/571984790.db2.gz FAJNUHOUEDDHAW-GHMZBOCLSA-N 2 1 184.327 1.772 10 30 ADEEMP C=C(C)CC[NH2+][C@@](C)(CC)C[NH3+] 687818021 571985010 /nfs/dbraw/zinc/98/50/10/571985010.db2.gz MJKHFYZINNXWCL-JTQLQIEISA-N 2 1 170.300 1.670 10 30 ADEEMP C=C(C)CC[NH2+][C@](C)(CC)C[NH3+] 687818022 571985098 /nfs/dbraw/zinc/98/50/98/571985098.db2.gz MJKHFYZINNXWCL-SNVBAGLBSA-N 2 1 170.300 1.670 10 30 ADEEMP C=C(C)CC[NH2+][C@]1(C[NH3+])C[C@@H](C)[C@@H]1C 687818010 571985836 /nfs/dbraw/zinc/98/58/36/571985836.db2.gz PMNVSVCZUCKTMU-WOPDTQHZSA-N 2 1 196.338 1.916 10 30 ADEEMP C=C(C)CC[NH2+][C@]1(C[NH3+])C[C@@H](C)[C@H]1C 687818009 571986910 /nfs/dbraw/zinc/98/69/10/571986910.db2.gz PMNVSVCZUCKTMU-UTUOFQBUSA-N 2 1 196.338 1.916 10 30 ADEEMP C=C(C)CC[NH2+][C@]1(C[NH3+])C[C@H](C)[C@@H]1C 687818007 571987002 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1 170.300 1.670 10 30 ADEEMP C=C(C)CC[NH2+][C@@](C)(C[NH3+])C1CC1 687796410 572217372 /nfs/dbraw/zinc/21/73/72/572217372.db2.gz JRXKIDFFDNBTGW-NSHDSACASA-N 2 1 182.311 1.670 10 30 ADEEMP C=C(C)CC[NH2+][C@H](C[NH3+])[C@H](C)CC 687796397 572217491 /nfs/dbraw/zinc/21/74/91/572217491.db2.gz IKEHMNBTTFEEKE-GHMZBOCLSA-N 2 1 184.327 1.916 10 30 ADEEMP C=CCCC[N@H+](C)C[C@@H](C)[C@@H](C)[NH3+] 220261354 572217510 /nfs/dbraw/zinc/21/75/10/572217510.db2.gz ARGSZUWQWUAQIC-GHMZBOCLSA-N 2 1 184.327 1.868 10 30 ADEEMP C=C(C)CC[NH2+][C@H](C[NH3+])[C@H]1CCCO1 687796385 572217520 /nfs/dbraw/zinc/21/75/20/572217520.db2.gz GUFFJBXTIPFJKJ-GHMZBOCLSA-N 2 1 198.310 1.049 10 30 ADEEMP C=C(C)CC[NH2+][C@]1(C[NH3+])CCO[C@H]1C 687796443 572217553 /nfs/dbraw/zinc/21/75/53/572217553.db2.gz SJGUGDGGFYYYFN-QWRGUYRKSA-N 2 1 198.310 1.049 10 30 ADEEMP C=C(C)CC[NH2+][C@@]1(C[NH3+])CCCOC1 687796462 572217581 /nfs/dbraw/zinc/21/75/81/572217581.db2.gz YLHWCYKZMUVBNH-LLVKDONJSA-N 2 1 198.310 1.050 10 30 ADEEMP 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10 30 ADEEMP C=C(CC)C[N@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 306287030 572592323 /nfs/dbraw/zinc/59/23/23/572592323.db2.gz YVLNARWWVIZTMW-RYUDHWBXSA-N 2 1 194.322 1.494 10 30 ADEEMP Cc1[nH+]cc(C#CCCCC[NH3+])n1C 306205562 572592512 /nfs/dbraw/zinc/59/25/12/572592512.db2.gz GPYQQCSFSBPJNI-UHFFFAOYSA-N 2 1 191.278 1.209 10 30 ADEEMP C=CC[N@H+]1C[C@@H]2CCC[C@H]2[C@H]1C[NH3+] 307585613 572593130 /nfs/dbraw/zinc/59/31/30/572593130.db2.gz MIRRJQXUQLCMIE-HBNTYKKESA-N 2 1 180.295 1.232 10 30 ADEEMP C=CC[N@@H+]1C[C@@H]2CCC[C@H]2[C@H]1C[NH3+] 307585613 572593133 /nfs/dbraw/zinc/59/31/33/572593133.db2.gz MIRRJQXUQLCMIE-HBNTYKKESA-N 2 1 180.295 1.232 10 30 ADEEMP CC#CCC[N@H+]1CCCC[C@H](C[NH3+])C1 306214033 572595014 /nfs/dbraw/zinc/59/50/14/572595014.db2.gz XXLOJGKZLBJALU-GFCCVEGCSA-N 2 1 194.322 1.461 10 30 ADEEMP C=CC[N@@H+]1C[C@@H]2CCC[C@@H]2[C@H]1CN 307585612 572595913 /nfs/dbraw/zinc/59/59/13/572595913.db2.gz MIRRJQXUQLCMIE-GARJFASQSA-N 2 1 180.295 1.232 10 30 ADEEMP C=CC[N@H+]1C[C@@H]2CCC[C@@H]2[C@H]1C[NH3+] 307585612 572595915 /nfs/dbraw/zinc/59/59/15/572595915.db2.gz MIRRJQXUQLCMIE-GARJFASQSA-N 2 1 180.295 1.232 10 30 ADEEMP C=CC[NH2+][C@@H]1CC[N@H+](C)[C@H]2CCC[C@H]21 306206683 572596983 /nfs/dbraw/zinc/59/69/83/572596983.db2.gz CIJHDLRLOHRWBJ-TUAOUCFPSA-N 2 1 194.322 1.635 10 30 ADEEMP C=CCC[N@@H+]1CCNC[C@H](C)C1 307597595 572598439 /nfs/dbraw/zinc/59/84/39/572598439.db2.gz NVCVTEDBEZHMDN-JTQLQIEISA-N 2 1 168.284 1.104 10 30 ADEEMP C=CCCN1CC[NH2+]C[C@H](C)C1 307597595 572598443 /nfs/dbraw/zinc/59/84/43/572598443.db2.gz NVCVTEDBEZHMDN-JTQLQIEISA-N 2 1 168.284 1.104 10 30 ADEEMP C=CC[N@H+]1CC[C@H](C)[NH2+][C@H](C)C1 251624489 572599613 /nfs/dbraw/zinc/59/96/13/572599613.db2.gz HWUJAIRIDPXCDP-VHSXEESVSA-N 2 1 168.284 1.245 10 30 ADEEMP C=CC[N@@H+]1CC[C@H](C)[NH2+][C@H](C)C1 251624489 572599622 /nfs/dbraw/zinc/59/96/22/572599622.db2.gz HWUJAIRIDPXCDP-VHSXEESVSA-N 2 1 168.284 1.245 10 30 ADEEMP C#CCC[N@@H+]1C[C@H]2CCC[C@]2(C[NH3+])C1 307586898 572600611 /nfs/dbraw/zinc/60/06/11/572600611.db2.gz RFWOCDLBPQWLEC-NEPJUHHUSA-N 2 1 192.306 1.071 10 30 ADEEMP C=CC[N@H+]1CC[C@@H](C)[NH2+][C@H](C)C1 251624486 572600746 /nfs/dbraw/zinc/60/07/46/572600746.db2.gz HWUJAIRIDPXCDP-NXEZZACHSA-N 2 1 168.284 1.245 10 30 ADEEMP C=CC[N@@H+]1CC[C@@H](C)[NH2+][C@H](C)C1 251624486 572600748 /nfs/dbraw/zinc/60/07/48/572600748.db2.gz HWUJAIRIDPXCDP-NXEZZACHSA-N 2 1 168.284 1.245 10 30 ADEEMP CC#CCC[N@H+]1C[C@H](C)[C@](C)(C[NH3+])C1 306322263 572600885 /nfs/dbraw/zinc/60/08/85/572600885.db2.gz YLEMZVBDSSOYET-NWDGAFQWSA-N 2 1 194.322 1.317 10 30 ADEEMP C=CC(C)(C)C[N@H+]1CC[C@H]([NH3+])[C@H](C)C1 307566155 572602269 /nfs/dbraw/zinc/60/22/69/572602269.db2.gz SGBDOVUYXMSMLG-MNOVXSKESA-N 2 1 196.338 1.868 10 30 ADEEMP C#CCC[N@H+]1C[C@H](C[NH3+])[C@H](C)C[C@H]1C 307513774 572604785 /nfs/dbraw/zinc/60/47/85/572604785.db2.gz ZEZBDTFBMKPFTJ-UTUOFQBUSA-N 2 1 194.322 1.315 10 30 ADEEMP CC#CCn1c[nH+]cc1CC(C)(C)[NH3+] 306357835 572605535 /nfs/dbraw/zinc/60/55/35/572605535.db2.gz XYBINHLKSWDBRB-UHFFFAOYSA-N 2 1 191.278 1.186 10 30 ADEEMP C=CC[N@@H+]1C[C@@H]2CCC[C@@]2(C[NH3+])C1 306354651 572605674 /nfs/dbraw/zinc/60/56/74/572605674.db2.gz RFEFBRAJEPPIFF-WDEREUQCSA-N 2 1 180.295 1.233 10 30 ADEEMP C#CC[NH2+][C@]1(C[NH3+])CCCC12CCC2 307568457 572607672 /nfs/dbraw/zinc/60/76/72/572607672.db2.gz TVPJRAKWQZIRFG-LBPRGKRZSA-N 2 1 192.306 1.261 10 30 ADEEMP C#C[C@H](C)[N@H+]1C[C@@H]2CCC[C@@]2(C[NH3+])C1 307519225 572608342 /nfs/dbraw/zinc/60/83/42/572608342.db2.gz JHJLJCWEVLBRLN-SDDRHHMPSA-N 2 1 192.306 1.069 10 30 ADEEMP CC#CCC[N@H+]1C[C@H](C)[C@@](C)(C[NH3+])C1 306322271 572608350 /nfs/dbraw/zinc/60/83/50/572608350.db2.gz YLEMZVBDSSOYET-RYUDHWBXSA-N 2 1 194.322 1.317 10 30 ADEEMP C=CC[N@@H+]1C[C@H]2CCC[C@@]2(C[NH3+])C1 306354647 572610744 /nfs/dbraw/zinc/61/07/44/572610744.db2.gz RFEFBRAJEPPIFF-GHMZBOCLSA-N 2 1 180.295 1.233 10 30 ADEEMP C#CC[N@H+](CC)C[C@]12C[C@H]([NH3+])C[C@H]1C2 713410671 572611138 /nfs/dbraw/zinc/61/11/38/572611138.db2.gz XBOZEYFMGNASFY-TUAOUCFPSA-N 2 1 192.306 1.069 10 30 ADEEMP C#CC[N@H+](CC)C[C@]12C[C@@H]([NH3+])C[C@H]1C2 713410670 572612796 /nfs/dbraw/zinc/61/27/96/572612796.db2.gz XBOZEYFMGNASFY-SRVKXCTJSA-N 2 1 192.306 1.069 10 30 ADEEMP C#C[C@H](C)[NH2+][C@@H]1CC[N@H+](CC)C[C@@H]1C 306398883 572613135 /nfs/dbraw/zinc/61/31/35/572613135.db2.gz KEMJPKOHGQQMEQ-SDDRHHMPSA-N 2 1 194.322 1.328 10 30 ADEEMP C#CC[N@H+]1CCC[C@H]1C1CC[NH2+]CC1 307543090 572613178 /nfs/dbraw/zinc/61/31/78/572613178.db2.gz JRMNQZUBQCSEAR-LBPRGKRZSA-N 2 1 192.306 1.084 10 30 ADEEMP CC#CCC[N@H+]1CC[C@@]2(CC[NH2+]C2)C1 306352920 572616701 /nfs/dbraw/zinc/61/67/01/572616701.db2.gz OVYSTTQWJYVADK-GFCCVEGCSA-N 2 1 192.306 1.085 10 30 ADEEMP C=C(C[NH3+])C[N@H+]1CCC2(CCCC2)C1 306329585 572616769 /nfs/dbraw/zinc/61/67/69/572616769.db2.gz NSSZWPFHOCSKBI-UHFFFAOYSA-N 2 1 194.322 1.767 10 30 ADEEMP C#C[C@H](C)[NH2+][C@H]1CC[N@H+](CC)C[C@@H]1C 306398884 572617854 /nfs/dbraw/zinc/61/78/54/572617854.db2.gz KEMJPKOHGQQMEQ-SRVKXCTJSA-N 2 1 194.322 1.328 10 30 ADEEMP C#C[C@H](C)[NH2+][C@H]1CC[N@H+](CC)C[C@H]1C 306398885 572618283 /nfs/dbraw/zinc/61/82/83/572618283.db2.gz KEMJPKOHGQQMEQ-WOPDTQHZSA-N 2 1 194.322 1.328 10 30 ADEEMP CC#CCC[N@H+]1CC[C@]2(CC[NH2+]C2)C1 306352925 572620133 /nfs/dbraw/zinc/62/01/33/572620133.db2.gz OVYSTTQWJYVADK-LBPRGKRZSA-N 2 1 192.306 1.085 10 30 ADEEMP C=CC[N@@H+]1C[C@H]2CCC[C@]2(C[NH3+])C1 306354649 572620756 /nfs/dbraw/zinc/62/07/56/572620756.db2.gz RFEFBRAJEPPIFF-MNOVXSKESA-N 2 1 180.295 1.233 10 30 ADEEMP C=C(C)CC[N@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 306378303 572621691 /nfs/dbraw/zinc/62/16/91/572621691.db2.gz NFZZMAKSGVAFAH-NEPJUHHUSA-N 2 1 194.322 1.636 10 30 ADEEMP C=C(C)C[N@H+]1CC[C@@H](C)C[C@@H]1C[NH3+] 235276775 572634077 /nfs/dbraw/zinc/63/40/77/572634077.db2.gz BJRPNPKISHIJTF-GHMZBOCLSA-N 2 1 182.311 1.622 10 30 ADEEMP C=C(C)C[N@@H+]1CC[C@@H](C)C[C@@H]1C[NH3+] 235276775 572634080 /nfs/dbraw/zinc/63/40/80/572634080.db2.gz BJRPNPKISHIJTF-GHMZBOCLSA-N 2 1 182.311 1.622 10 30 ADEEMP C=C(C)C[N@H+]1C[C@H]2CCC[C@]2(C[NH3+])C1 307606866 572634416 /nfs/dbraw/zinc/63/44/16/572634416.db2.gz FADTWIYJZIBOCV-NEPJUHHUSA-N 2 1 194.322 1.623 10 30 ADEEMP C#C[C@](C)(CC)[N@H+]1CC[C@H]([NH3+])[C@@H](C)C1 307619726 572634979 /nfs/dbraw/zinc/63/49/79/572634979.db2.gz ZAKISIMMDQGTQX-SDDRHHMPSA-N 2 1 194.322 1.457 10 30 ADEEMP C#CCC[N@H+]1CC[C@@H](C)C[C@@H]1C[NH3+] 235277731 572636201 /nfs/dbraw/zinc/63/62/01/572636201.db2.gz ODETWLFMUBFAQR-GHMZBOCLSA-N 2 1 180.295 1.069 10 30 ADEEMP C#CCC[N@@H+]1CC[C@@H](C)C[C@@H]1C[NH3+] 235277731 572636206 /nfs/dbraw/zinc/63/62/06/572636206.db2.gz ODETWLFMUBFAQR-GHMZBOCLSA-N 2 1 180.295 1.069 10 30 ADEEMP CC#CCC[N@H+]1CC[C@](C)(C[NH3+])C1 307605513 572636769 /nfs/dbraw/zinc/63/67/69/572636769.db2.gz YNSNLGGXBKMTND-LLVKDONJSA-N 2 1 180.295 1.071 10 30 ADEEMP C=CC[NH2+][C@H](C[NH3+])[C@@H](C)C(C)C 308083887 572637546 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/nfs/dbraw/zinc/13/79/52/573137952.db2.gz ISNZWFCGMMQDRJ-UHFFFAOYSA-N 2 1 194.278 1.617 10 30 ADEEMP C=CC[N@H+](C)[C@@H]1CC[C@@H]1C[NH2+]CCC 131987952 573138871 /nfs/dbraw/zinc/13/88/71/573138871.db2.gz RFSWZTBFRAVUJA-VXGBXAGGSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[N@H+](C)C[C@H](C)C[NH2+]CCC 131996334 573138956 /nfs/dbraw/zinc/13/89/56/573138956.db2.gz RIBFHKHGLZTGDT-LLVKDONJSA-N 2 1 184.327 1.740 10 30 ADEEMP C=CC[N@H+](C)[C@H](C)[C@@H](C)C[NH2+]C 131985523 573138975 /nfs/dbraw/zinc/13/89/75/573138975.db2.gz GNGZDJSHZYPNRS-VHSXEESVSA-N 2 1 170.300 1.348 10 30 ADEEMP C=CCC[N@H+](C)Cc1occc1C[NH3+] 308512144 573164833 /nfs/dbraw/zinc/16/48/33/573164833.db2.gz CPRZYWIFTDJSQT-UHFFFAOYSA-N 2 1 194.278 1.746 10 30 ADEEMP CC#CC[NH2+][C@H](C[NH3+])[C@@H](C)C(C)C 308291898 573170067 /nfs/dbraw/zinc/17/00/67/573170067.db2.gz KPHGYHAARDSPIP-WDEREUQCSA-N 2 1 182.311 1.219 10 30 ADEEMP CC#CC[NH2+][C@@H](C[NH3+])[C@H](C)C(C)C 308291896 573171388 /nfs/dbraw/zinc/17/13/88/573171388.db2.gz KPHGYHAARDSPIP-MNOVXSKESA-N 2 1 182.311 1.219 10 30 ADEEMP C[N@@H+](CCC#N)C1CCC([NH3+])CC1 85870094 573171909 /nfs/dbraw/zinc/17/19/09/573171909.db2.gz MSBFNPBJCZDWSE-UHFFFAOYSA-N 2 1 181.283 1.102 10 30 ADEEMP C[C@@H](CC#N)[N@@H+](C)C1CCC([NH3+])CC1 85869859 573173052 /nfs/dbraw/zinc/17/30/52/573173052.db2.gz MBLBSTFVASVPKP-WHXUTIOJSA-N 2 1 195.310 1.490 10 30 ADEEMP C[C@@H](C#N)C[N@@H+](C)C1CCC([NH3+])CC1 85869757 573173583 /nfs/dbraw/zinc/17/35/83/573173583.db2.gz UOPMUOVNDDPMDA-WHXUTIOJSA-N 2 1 195.310 1.348 10 30 ADEEMP CC#CC[NH2+][C@H](C[NH3+])[C@H](C)C(C)C 308291895 573173747 /nfs/dbraw/zinc/17/37/47/573173747.db2.gz KPHGYHAARDSPIP-GHMZBOCLSA-N 2 1 182.311 1.219 10 30 ADEEMP C[C@H](CC#N)[N@@H+](C)C1CCC([NH3+])CC1 85869860 573174786 /nfs/dbraw/zinc/17/47/86/573174786.db2.gz MBLBSTFVASVPKP-KPPDAEKUSA-N 2 1 195.310 1.490 10 30 ADEEMP C#CCC[N@H+](C)C1CCC([NH3+])CC1 85870056 573175165 /nfs/dbraw/zinc/17/51/65/573175165.db2.gz IJWLFMDJXMCHSX-UHFFFAOYSA-N 2 1 180.295 1.211 10 30 ADEEMP C=C(C)C[NH2+][C@H](C[NH3+])[C@@H](C)C(C)C 308292207 573175204 /nfs/dbraw/zinc/17/52/04/573175204.db2.gz LJYSFIORFGPVEE-WDEREUQCSA-N 2 1 184.327 1.772 10 30 ADEEMP C=C(C)C[NH2+][C@@H](C[NH3+])[C@H](C)C(C)C 308292205 573175306 /nfs/dbraw/zinc/17/53/06/573175306.db2.gz LJYSFIORFGPVEE-MNOVXSKESA-N 2 1 184.327 1.772 10 30 ADEEMP C=CCOCC[N@@H+]1CC[C@@H]([NH3+])C[C@H]1C 308509667 573175829 /nfs/dbraw/zinc/17/58/29/573175829.db2.gz BJUIHTPJGQUCSW-GHMZBOCLSA-N 2 1 198.310 1.001 10 30 ADEEMP CC[N@@H+](C1CCC([NH3+])CC1)[C@@H](C)C#N 85870875 573175879 /nfs/dbraw/zinc/17/58/79/573175879.db2.gz PGXHLOCBBHXNJO-WHXUTIOJSA-N 2 1 195.310 1.490 10 30 ADEEMP CC[N@H+](C1CCC([NH3+])CC1)[C@@H](C)C#N 85870875 573175884 /nfs/dbraw/zinc/17/58/84/573175884.db2.gz PGXHLOCBBHXNJO-WHXUTIOJSA-N 2 1 195.310 1.490 10 30 ADEEMP C=CCOCC[N@@H+]1CC[C@H]([NH3+])C[C@@H]1C 308509678 573175908 /nfs/dbraw/zinc/17/59/08/573175908.db2.gz BJUIHTPJGQUCSW-QWRGUYRKSA-N 2 1 198.310 1.001 10 30 ADEEMP CC[C@@H](C#N)[N@H+](C)C1CCC([NH3+])CC1 85869900 573176187 /nfs/dbraw/zinc/17/61/87/573176187.db2.gz MRAAAASLPZTYTN-YVNMAJEFSA-N 2 1 195.310 1.490 10 30 ADEEMP CC[C@@H](C#N)[N@@H+](C)C1CCC([NH3+])CC1 85869900 573176195 /nfs/dbraw/zinc/17/61/95/573176195.db2.gz MRAAAASLPZTYTN-YVNMAJEFSA-N 2 1 195.310 1.490 10 30 ADEEMP CC[N@@H+](C1CCC([NH3+])CC1)[C@H](C)C#N 85870876 573176414 /nfs/dbraw/zinc/17/64/14/573176414.db2.gz PGXHLOCBBHXNJO-KPPDAEKUSA-N 2 1 195.310 1.490 10 30 ADEEMP CC[N@H+](C1CCC([NH3+])CC1)[C@H](C)C#N 85870876 573176421 /nfs/dbraw/zinc/17/64/21/573176421.db2.gz PGXHLOCBBHXNJO-KPPDAEKUSA-N 2 1 195.310 1.490 10 30 ADEEMP C[C@H](C#N)C[N@@H+](C)C1CCC([NH3+])CC1 85869754 573176468 /nfs/dbraw/zinc/17/64/68/573176468.db2.gz UOPMUOVNDDPMDA-KPPDAEKUSA-N 2 1 195.310 1.348 10 30 ADEEMP CC[C@H](C#N)[N@H+](C)C1CCC([NH3+])CC1 85869904 573176658 /nfs/dbraw/zinc/17/66/58/573176658.db2.gz MRAAAASLPZTYTN-HSOILSAZSA-N 2 1 195.310 1.490 10 30 ADEEMP CC[C@H](C#N)[N@@H+](C)C1CCC([NH3+])CC1 85869904 573176661 /nfs/dbraw/zinc/17/66/61/573176661.db2.gz MRAAAASLPZTYTN-HSOILSAZSA-N 2 1 195.310 1.490 10 30 ADEEMP C#CCC[NH2+][C@]1(C[NH3+])CCC[C@H]2C[C@H]21 308510676 573177807 /nfs/dbraw/zinc/17/78/07/573177807.db2.gz BVYPWOXLHCBDIK-TUAOUCFPSA-N 2 1 192.306 1.117 10 30 ADEEMP C=CC[C@@H](C)[N@@H+]1CC[C@H]([NH2+]CC)C1 252911175 573178158 /nfs/dbraw/zinc/17/81/58/573178158.db2.gz GHPUULGPOJEYDD-MNOVXSKESA-N 2 1 182.311 1.635 10 30 ADEEMP C=CC[C@@H](C)[N@H+]1CC[C@H]([NH2+]CC)C1 252911175 573178160 /nfs/dbraw/zinc/17/81/60/573178160.db2.gz GHPUULGPOJEYDD-MNOVXSKESA-N 2 1 182.311 1.635 10 30 ADEEMP C=C(C)C[NH2+][C@@H](C[NH3+])[C@@H](C)C(C)C 308292206 573178229 /nfs/dbraw/zinc/17/82/29/573178229.db2.gz LJYSFIORFGPVEE-QWRGUYRKSA-N 2 1 184.327 1.772 10 30 ADEEMP C=C1CC[N@@H+](C[C@](C)([NH3+])CC)C1 642859750 573178987 /nfs/dbraw/zinc/17/89/87/573178987.db2.gz FAEZCGMUXYLDDN-SNVBAGLBSA-N 2 1 168.284 1.376 10 30 ADEEMP C=C1CC[N@H+](C[C@](C)([NH3+])CC)C1 642859750 573178991 /nfs/dbraw/zinc/17/89/91/573178991.db2.gz FAEZCGMUXYLDDN-SNVBAGLBSA-N 2 1 168.284 1.376 10 30 ADEEMP C=CC[N@@H+]1CCC(C)(C)[C@H](C[NH3+])C1 259356129 573179172 /nfs/dbraw/zinc/17/91/72/573179172.db2.gz UEFCCUZKXUHNPE-SNVBAGLBSA-N 2 1 182.311 1.479 10 30 ADEEMP C=C1CC[N@@H+](C[C@@](C)([NH3+])CC)C1 642859749 573179594 /nfs/dbraw/zinc/17/95/94/573179594.db2.gz FAEZCGMUXYLDDN-JTQLQIEISA-N 2 1 168.284 1.376 10 30 ADEEMP C=C1CC[N@H+](C[C@@](C)([NH3+])CC)C1 642859749 573179602 /nfs/dbraw/zinc/17/96/02/573179602.db2.gz FAEZCGMUXYLDDN-JTQLQIEISA-N 2 1 168.284 1.376 10 30 ADEEMP C#CCC[NH2+][C@]1(C[NH3+])CCC[C@@H]2C[C@@H]21 308510680 573179764 /nfs/dbraw/zinc/17/97/64/573179764.db2.gz BVYPWOXLHCBDIK-WOPDTQHZSA-N 2 1 192.306 1.117 10 30 ADEEMP C=CC[N@@H+]1CCC(C)(C)[C@@H](C[NH3+])C1 259356126 573181476 /nfs/dbraw/zinc/18/14/76/573181476.db2.gz UEFCCUZKXUHNPE-JTQLQIEISA-N 2 1 182.311 1.479 10 30 ADEEMP C=CC[N@H+](CC)[C@H](C)CCC[NH3+] 132020126 573182423 /nfs/dbraw/zinc/18/24/23/573182423.db2.gz VHORVCKXFOONSI-SNVBAGLBSA-N 2 1 170.300 1.622 10 30 ADEEMP CC[NH+](CC)C1CCC([NH3+])(C#N)CC1 259359169 573182467 /nfs/dbraw/zinc/18/24/67/573182467.db2.gz ZLTMAMZFBNPVEZ-UHFFFAOYSA-N 2 1 195.310 1.492 10 30 ADEEMP C=CC[N@H+](CC)CCC[NH2+]CCC 132022647 573185215 /nfs/dbraw/zinc/18/52/15/573185215.db2.gz MOUJITTVHTVECW-UHFFFAOYSA-N 2 1 184.327 1.884 10 30 ADEEMP C=CC[N@@H+](CC)[C@@H](CC)C[NH3+] 132017360 573185823 /nfs/dbraw/zinc/18/58/23/573185823.db2.gz DIQGAFMQCFLYDM-VIFPVBQESA-N 2 1 156.273 1.232 10 30 ADEEMP C=CC[N@H+](CC)[C@@H](CC)C[NH3+] 132017360 573185827 /nfs/dbraw/zinc/18/58/27/573185827.db2.gz DIQGAFMQCFLYDM-VIFPVBQESA-N 2 1 156.273 1.232 10 30 ADEEMP C=CC[N@@H+](CC)[C@H](CC)C[NH3+] 132017594 573186532 /nfs/dbraw/zinc/18/65/32/573186532.db2.gz DIQGAFMQCFLYDM-SECBINFHSA-N 2 1 156.273 1.232 10 30 ADEEMP C=CC[N@H+](CC)[C@H](CC)C[NH3+] 132017594 573186537 /nfs/dbraw/zinc/18/65/37/573186537.db2.gz DIQGAFMQCFLYDM-SECBINFHSA-N 2 1 156.273 1.232 10 30 ADEEMP C=CC[N@H+](CC)[C@H]1CC[C@@H]1C[NH2+]C 132037263 573188362 /nfs/dbraw/zinc/18/83/62/573188362.db2.gz IWNHCWOJXRQWRH-MNOVXSKESA-N 2 1 182.311 1.492 10 30 ADEEMP C=CC[N@H+](CC)C[C@H](C)C[NH2+]C1CC1 132029215 573188790 /nfs/dbraw/zinc/18/87/90/573188790.db2.gz HDDVQQJALURZMC-LLVKDONJSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[N@H+](CC)C[C@@H](C)C[NH2+]C1CC1 132028996 573192387 /nfs/dbraw/zinc/19/23/87/573192387.db2.gz HDDVQQJALURZMC-NSHDSACASA-N 2 1 196.338 1.882 10 30 ADEEMP C=CCC[N@H+](C)C[C@]1(C)CCC[NH2+]C1 308515867 573193363 /nfs/dbraw/zinc/19/33/63/573193363.db2.gz FGMUMODOYFNMTM-GFCCVEGCSA-N 2 1 196.338 1.884 10 30 ADEEMP C=CCC[N@H+](C)C[C@]1(CC)CC[NH2+]C1 308517226 573201549 /nfs/dbraw/zinc/20/15/49/573201549.db2.gz FQXNZJRRKDMKPA-GFCCVEGCSA-N 2 1 196.338 1.884 10 30 ADEEMP C=CCC[N@H+](C)C[C@@]1(CC)CC[NH2+]C1 308517227 573201776 /nfs/dbraw/zinc/20/17/76/573201776.db2.gz FQXNZJRRKDMKPA-LBPRGKRZSA-N 2 1 196.338 1.884 10 30 ADEEMP C=CC[N@@H+](CCC)[C@@H](CC)C[NH2+]C 132073521 573206525 /nfs/dbraw/zinc/20/65/25/573206525.db2.gz ZDIABXWEOZMQFV-NSHDSACASA-N 2 1 184.327 1.882 10 30 ADEEMP C=CC[N@H+](CCC)[C@@H](CC)C[NH2+]C 132073521 573206531 /nfs/dbraw/zinc/20/65/31/573206531.db2.gz ZDIABXWEOZMQFV-NSHDSACASA-N 2 1 184.327 1.882 10 30 ADEEMP C=CC[N@@H+](CCC)[C@H](CC)C[NH2+]C 132073716 573210082 /nfs/dbraw/zinc/21/00/82/573210082.db2.gz ZDIABXWEOZMQFV-LLVKDONJSA-N 2 1 184.327 1.882 10 30 ADEEMP C=CC[N@H+](CCC)[C@H](CC)C[NH2+]C 132073716 573210085 /nfs/dbraw/zinc/21/00/85/573210085.db2.gz ZDIABXWEOZMQFV-LLVKDONJSA-N 2 1 184.327 1.882 10 30 ADEEMP C=CC[N@H+](C(C)C)[C@H](C)CC[NH3+] 132101495 573210954 /nfs/dbraw/zinc/21/09/54/573210954.db2.gz QBGPLNJJRKPCIK-SNVBAGLBSA-N 2 1 170.300 1.620 10 30 ADEEMP C=CC[N@H+](C(C)C)[C@H]1CC[C@@H]1C[NH3+] 132116532 573213964 /nfs/dbraw/zinc/21/39/64/573213964.db2.gz NQHNYTZWLPWNHU-MNOVXSKESA-N 2 1 182.311 1.620 10 30 ADEEMP C=CC[N@@H+](C(C)C)[C@@H](CC)C[NH2+]C 132105608 573215896 /nfs/dbraw/zinc/21/58/96/573215896.db2.gz LKNTUPJTRMILFA-NSHDSACASA-N 2 1 184.327 1.881 10 30 ADEEMP C=CC[N@@H+](C(C)C)[C@@H]1CC[C@@H]1C[NH2+]C 132105160 573215845 /nfs/dbraw/zinc/21/58/45/573215845.db2.gz YIWYYDNURVGIBO-VXGBXAGGSA-N 2 1 196.338 1.881 10 30 ADEEMP C=CC[N@H+](C(C)C)[C@@H](CC)C[NH2+]C 132105608 573215889 /nfs/dbraw/zinc/21/58/89/573215889.db2.gz LKNTUPJTRMILFA-NSHDSACASA-N 2 1 184.327 1.881 10 30 ADEEMP C=CC[N@@H+](C(C)C)[C@H]1CC[C@@H]1C[NH2+]C 132105388 573216106 /nfs/dbraw/zinc/21/61/06/573216106.db2.gz YIWYYDNURVGIBO-NEPJUHHUSA-N 2 1 196.338 1.881 10 30 ADEEMP C=CC[N@H+](C(C)C)[C@H](CC)C[NH2+]C 132105797 573216461 /nfs/dbraw/zinc/21/64/61/573216461.db2.gz LKNTUPJTRMILFA-LLVKDONJSA-N 2 1 184.327 1.881 10 30 ADEEMP C=CC[N@@H+](C(C)C)[C@H](CC)C[NH2+]C 132105797 573216466 /nfs/dbraw/zinc/21/64/66/573216466.db2.gz LKNTUPJTRMILFA-LLVKDONJSA-N 2 1 184.327 1.881 10 30 ADEEMP C=CC[N@H+](C(C)C)[C@H](C)[C@@H](C)C[NH3+] 132115977 573216675 /nfs/dbraw/zinc/21/66/75/573216675.db2.gz DOYHNVFROABRCF-WDEREUQCSA-N 2 1 184.327 1.866 10 30 ADEEMP C=C[C@@H]1C[N@@H+](C)CC[C@@H]1CC[NH3+] 238308806 573217879 /nfs/dbraw/zinc/21/78/79/573217879.db2.gz ISIVOKIEQKOQQA-ZJUUUORDSA-N 2 1 168.284 1.089 10 30 ADEEMP C#CC(C)(C)[N@H+]1CC[C@H]([NH2+]C)C[C@@H]1C 69681962 573220125 /nfs/dbraw/zinc/22/01/25/573220125.db2.gz YCPXPFMOBOKPSW-QWRGUYRKSA-N 2 1 194.322 1.471 10 30 ADEEMP C=CC[C@H](C)[C@H]([NH2+]C)[C@H]1CC[N@@H+](C)C1 715704380 573220454 /nfs/dbraw/zinc/22/04/54/573220454.db2.gz JLIAAUIZVXLDJH-SRVKXCTJSA-N 2 1 196.338 1.738 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@@H](C)CC[NH2+]C 132129820 573221590 /nfs/dbraw/zinc/22/15/90/573221590.db2.gz PNBAKYDTHDAGEL-JTQLQIEISA-N 2 1 182.311 1.635 10 30 ADEEMP C=CC[C@H](C)[C@@H]([NH2+]C)[C@H]1CC[N@@H+](C)C1 715704379 573221093 /nfs/dbraw/zinc/22/10/93/573221093.db2.gz JLIAAUIZVXLDJH-SDDRHHMPSA-N 2 1 196.338 1.738 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@H](C)CC[NH2+]C 132130009 573221445 /nfs/dbraw/zinc/22/14/45/573221445.db2.gz PNBAKYDTHDAGEL-SNVBAGLBSA-N 2 1 182.311 1.635 10 30 ADEEMP C=CC[C@H](C)[C@H]([NH2+]C)[C@@H]1CC[N@@H+](C)C1 715704381 573221774 /nfs/dbraw/zinc/22/17/74/573221774.db2.gz JLIAAUIZVXLDJH-TUAOUCFPSA-N 2 1 196.338 1.738 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@H](C)[C@H](C)C[NH2+]C 132138492 573226595 /nfs/dbraw/zinc/22/65/95/573226595.db2.gz NOYWUDVIUUMHCG-GHMZBOCLSA-N 2 1 196.338 1.881 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@@H](C)[C@H](C)C[NH2+]C 132138857 573227532 /nfs/dbraw/zinc/22/75/32/573227532.db2.gz NOYWUDVIUUMHCG-MNOVXSKESA-N 2 1 196.338 1.881 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@H](C)[C@@H](C)C[NH3+] 132152068 573232923 /nfs/dbraw/zinc/23/29/23/573232923.db2.gz OHSSGFDFCOTVQY-VHSXEESVSA-N 2 1 182.311 1.620 10 30 ADEEMP C=CC[N@@H+]([C@H](C)C[NH2+]C)C(C)(C)C 132154127 573233129 /nfs/dbraw/zinc/23/31/29/573233129.db2.gz HJIFRCFLVYMQML-SNVBAGLBSA-N 2 1 184.327 1.881 10 30 ADEEMP C=CC[N@H+]([C@H](C)C[NH2+]C)C(C)(C)C 132154127 573233136 /nfs/dbraw/zinc/23/31/36/573233136.db2.gz HJIFRCFLVYMQML-SNVBAGLBSA-N 2 1 184.327 1.881 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@@H]1CC[C@@H]1C[NH3+] 132153258 573234199 /nfs/dbraw/zinc/23/41/99/573234199.db2.gz NHTILKKOSODTLZ-MWLCHTKSSA-N 2 1 180.295 1.374 10 30 ADEEMP C=CC[N@@H+]([C@@H](C)C[NH2+]C)C(C)(C)C 132153905 573233983 /nfs/dbraw/zinc/23/39/83/573233983.db2.gz HJIFRCFLVYMQML-JTQLQIEISA-N 2 1 184.327 1.881 10 30 ADEEMP C=CC[N@H+]([C@@H](C)C[NH2+]C)C(C)(C)C 132153905 573233987 /nfs/dbraw/zinc/23/39/87/573233987.db2.gz HJIFRCFLVYMQML-JTQLQIEISA-N 2 1 184.327 1.881 10 30 ADEEMP C#CC(C)(C)[N@H+]1CC[C@@H]([NH2+]C)C[C@H]1C 69681951 573238563 /nfs/dbraw/zinc/23/85/63/573238563.db2.gz YCPXPFMOBOKPSW-GHMZBOCLSA-N 2 1 194.322 1.471 10 30 ADEEMP C=CC[N@@H+]1CCC[NH2+]CC[C@H]1C 259386822 573238565 /nfs/dbraw/zinc/23/85/65/573238565.db2.gz LNGHNNMPVUUWTP-SNVBAGLBSA-N 2 1 168.284 1.246 10 30 ADEEMP C=CC[C@H](C)[C@@H]([NH2+]C)[C@@H]1CCC[N@@H+]1C 715723447 573244978 /nfs/dbraw/zinc/24/49/78/573244978.db2.gz SEFXXASPGPHGAH-SDDRHHMPSA-N 2 1 196.338 1.881 10 30 ADEEMP C=CC[C@H](C)[C@@H]([NH2+]C)[C@@H]1CCC[N@H+]1C 715723447 573244982 /nfs/dbraw/zinc/24/49/82/573244982.db2.gz SEFXXASPGPHGAH-SDDRHHMPSA-N 2 1 196.338 1.881 10 30 ADEEMP C=CC[N@H+](CC)C[C@@H]1CC[NH2+]C[C@@H]1C 308522596 573247935 /nfs/dbraw/zinc/24/79/35/573247935.db2.gz IINATPWBXPRCCT-RYUDHWBXSA-N 2 1 196.338 1.740 10 30 ADEEMP C#CC(C)(C)[N@H+]1CC[C@@H]([NH2+]C)C[C@@H]1C 69681955 573248212 /nfs/dbraw/zinc/24/82/12/573248212.db2.gz YCPXPFMOBOKPSW-WDEREUQCSA-N 2 1 194.322 1.471 10 30 ADEEMP C[NH+]=C1CC(C)(C)[NH2+]C(C)(C)C1 238316738 573248744 /nfs/dbraw/zinc/24/87/44/573248744.db2.gz NDNDJPKGYUKNNP-UHFFFAOYSA-N 2 1 168.284 1.998 10 30 ADEEMP C#CC[NH2+][C@]1(C[NH3+])CC(C)(C)C[C@@H]1C 235557329 573248746 /nfs/dbraw/zinc/24/87/46/573248746.db2.gz SFDISRQTUKFDDN-JQWIXIFHSA-N 2 1 194.322 1.363 10 30 ADEEMP C=CC[N@H+](CC)C[C@H]1CC[NH2+]C[C@@H]1C 308522595 573248913 /nfs/dbraw/zinc/24/89/13/573248913.db2.gz IINATPWBXPRCCT-NWDGAFQWSA-N 2 1 196.338 1.740 10 30 ADEEMP 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CC(C)(C#N)C[NH2+][C@@H]1CCC[C@H]1C[NH3+] 129206163 573260729 /nfs/dbraw/zinc/26/07/29/573260729.db2.gz XWYLMAYRWUSTDW-VHSXEESVSA-N 2 1 195.310 1.253 10 30 ADEEMP C#CC[N@H+](CC)C[C@@H]1CC[NH2+]C[C@@H]1C 308531839 573260770 /nfs/dbraw/zinc/26/07/70/573260770.db2.gz KGZMCCLGCIRIBT-RYUDHWBXSA-N 2 1 194.322 1.187 10 30 ADEEMP C=C(C[NH3+])C[C@@H]1CCC[N@@H+]1C(C)C 258271304 573269075 /nfs/dbraw/zinc/26/90/75/573269075.db2.gz RWANFVVTUUJFEV-NSHDSACASA-N 2 1 182.311 1.764 10 30 ADEEMP CC(C)C[C@@H]1C[C@H](N)[C@@H](C#N)C[N@@H+]1C 259605624 573275179 /nfs/dbraw/zinc/27/51/79/573275179.db2.gz GIPFFUBXNMCNAR-AXFHLTTASA-N 2 1 195.310 1.204 10 30 ADEEMP CC(C)C[C@@H]1C[C@H](N)[C@@H](C#N)C[N@H+]1C 259605624 573275186 /nfs/dbraw/zinc/27/51/86/573275186.db2.gz GIPFFUBXNMCNAR-AXFHLTTASA-N 2 1 195.310 1.204 10 30 ADEEMP CC(C)C[C@@H]1C[C@@H](N)[C@@H](C#N)C[N@@H+]1C 259605632 573275293 /nfs/dbraw/zinc/27/52/93/573275293.db2.gz GIPFFUBXNMCNAR-HBNTYKKESA-N 2 1 195.310 1.204 10 30 ADEEMP CC(C)C[C@@H]1C[C@@H](N)[C@@H](C#N)C[N@H+]1C 259605632 573275297 /nfs/dbraw/zinc/27/52/97/573275297.db2.gz GIPFFUBXNMCNAR-HBNTYKKESA-N 2 1 195.310 1.204 10 30 ADEEMP C[NH2+]CC#C[C@H]1CCC[N@H+]1C(C)C 258275860 573278150 /nfs/dbraw/zinc/27/81/50/573278150.db2.gz SEHJLOCABNQKBF-NSHDSACASA-N 2 1 180.295 1.082 10 30 ADEEMP CC(C)C[C@@H]1C[C@H](N)[C@H](C#N)C[N@@H+]1C 259605637 573278360 /nfs/dbraw/zinc/27/83/60/573278360.db2.gz GIPFFUBXNMCNAR-MXWKQRLJSA-N 2 1 195.310 1.204 10 30 ADEEMP CC(C)C[C@@H]1C[C@H](N)[C@H](C#N)C[N@H+]1C 259605637 573278366 /nfs/dbraw/zinc/27/83/66/573278366.db2.gz GIPFFUBXNMCNAR-MXWKQRLJSA-N 2 1 195.310 1.204 10 30 ADEEMP CC(C)C[C@@H]1C[C@@H](N)[C@H](C#N)C[N@@H+]1C 259605628 573279695 /nfs/dbraw/zinc/27/96/95/573279695.db2.gz GIPFFUBXNMCNAR-GMTAPVOTSA-N 2 1 195.310 1.204 10 30 ADEEMP CC(C)C[C@@H]1C[C@@H](N)[C@H](C#N)C[N@H+]1C 259605628 573279699 /nfs/dbraw/zinc/27/96/99/573279699.db2.gz GIPFFUBXNMCNAR-GMTAPVOTSA-N 2 1 195.310 1.204 10 30 ADEEMP C=C[C@@H](C)[N@H+]1CCC[C@@H](C[NH2+]CC)C1 224889296 573288843 /nfs/dbraw/zinc/28/88/43/573288843.db2.gz VRBKVVWHCCYOML-NEPJUHHUSA-N 2 1 196.338 1.882 10 30 ADEEMP C=C(CC[NH3+])C[C@H]1CCC[N@@H+]1C 258281743 573289261 /nfs/dbraw/zinc/28/92/61/573289261.db2.gz SPNOWLDSOPVAHF-SNVBAGLBSA-N 2 1 168.284 1.376 10 30 ADEEMP C=CCC[N@H+](C)[C@@H]1CC[C@H]1C[NH2+]CC 308541805 573290977 /nfs/dbraw/zinc/29/09/77/573290977.db2.gz MXTNSCHKGQCFFK-NWDGAFQWSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CCC[N@H+](C)[C@H]1CC[C@@H]1C[NH2+]CC 308541803 573291033 /nfs/dbraw/zinc/29/10/33/573291033.db2.gz MXTNSCHKGQCFFK-NEPJUHHUSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[N@H+]1CC[C@H](C[NH3+])C(C)(C)C1 259405741 573291305 /nfs/dbraw/zinc/29/13/05/573291305.db2.gz YCNXOAOWIOSHET-SNVBAGLBSA-N 2 1 182.311 1.479 10 30 ADEEMP C=CC[N@H+]1CC[C@@H](C[NH3+])C(C)(C)C1 259405739 573292246 /nfs/dbraw/zinc/29/22/46/573292246.db2.gz YCNXOAOWIOSHET-JTQLQIEISA-N 2 1 182.311 1.479 10 30 ADEEMP C=C(CC[NH3+])C[C@@H]1CCCC[N@@H+]1C 257996793 573296244 /nfs/dbraw/zinc/29/62/44/573296244.db2.gz ABIVHULAPPTGQL-NSHDSACASA-N 2 1 182.311 1.766 10 30 ADEEMP C[NH+]1CCC(C)([NH2+]CCCC#N)CC1 714890210 573303955 /nfs/dbraw/zinc/30/39/55/573303955.db2.gz WKRJNSGVXAWHEW-UHFFFAOYSA-N 2 1 195.310 1.364 10 30 ADEEMP C[NH2+]CC#CC[C@H]1CCCC[N@H+]1C 258000818 573310762 /nfs/dbraw/zinc/31/07/62/573310762.db2.gz AHGGHDNOSLRQFU-NSHDSACASA-N 2 1 180.295 1.084 10 30 ADEEMP C=C(C[NH3+])[C@@H]1CCC[N@@H+]1C(C)C 258001001 573311571 /nfs/dbraw/zinc/31/15/71/573311571.db2.gz AKGSTZDARFIHML-JTQLQIEISA-N 2 1 168.284 1.374 10 30 ADEEMP C=C(CC[NH2+]C)[C@@H]1CC[N@H+](C(C)C)C1 258301715 573317348 /nfs/dbraw/zinc/31/73/48/573317348.db2.gz UVINUYPPSCDPCY-GFCCVEGCSA-N 2 1 196.338 1.882 10 30 ADEEMP C=C(CC[NH2+]C)[C@H]1CC[N@H+](C(C)C)C1 258301716 573318127 /nfs/dbraw/zinc/31/81/27/573318127.db2.gz UVINUYPPSCDPCY-LBPRGKRZSA-N 2 1 196.338 1.882 10 30 ADEEMP C=C(C)C[NH2+][C@@H]1CC[N@H+](CC)C[C@@H]1C 308553413 573320872 /nfs/dbraw/zinc/32/08/72/573320872.db2.gz 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258015716 573372280 /nfs/dbraw/zinc/37/22/80/573372280.db2.gz BILVAHRCHUUXDI-JTQLQIEISA-N 2 1 168.284 1.246 10 30 ADEEMP C=C(CC[NH2+]C)[C@@H]1CCC[N@@H+](C)C1 258015676 573372394 /nfs/dbraw/zinc/37/23/94/573372394.db2.gz BIEKCXLVDPSBLQ-LLVKDONJSA-N 2 1 182.311 1.494 10 30 ADEEMP C=CC[C@H](C)[NH2+][C@H]1CC[N@@H+](C)C[C@H]1C 129617151 573373081 /nfs/dbraw/zinc/37/30/81/573373081.db2.gz CCVKKDDBAXWMTP-WOPDTQHZSA-N 2 1 196.338 1.881 10 30 ADEEMP C=C(C[NH2+]C)C[C@H]1CCC[N@@H+](C)C1 258015592 573373625 /nfs/dbraw/zinc/37/36/25/573373625.db2.gz BHVRYWCSRDBPMN-LLVKDONJSA-N 2 1 182.311 1.494 10 30 ADEEMP C#CC[N@H+](C)CC[C@H]([NH3+])C(C)(C)C 129629789 573375360 /nfs/dbraw/zinc/37/53/60/573375360.db2.gz QFWFJRMXZQCKRL-JTQLQIEISA-N 2 1 182.311 1.315 10 30 ADEEMP C#CC[N@@H+](C)CC[C@H]([NH3+])C(C)(C)C 129629789 573375366 /nfs/dbraw/zinc/37/53/66/573375366.db2.gz QFWFJRMXZQCKRL-JTQLQIEISA-N 2 1 182.311 1.315 10 30 ADEEMP C=CC[N@@H+](C)CC[C@H]([NH3+])C(C)(C)C 129631132 573375645 /nfs/dbraw/zinc/37/56/45/573375645.db2.gz VFBLQALYEBAUKH-JTQLQIEISA-N 2 1 184.327 1.868 10 30 ADEEMP C#CC[N@@H+](CC)CC[C@H]([NH3+])C(C)(C)C 129630004 573377467 /nfs/dbraw/zinc/37/74/67/573377467.db2.gz QMGAJMQNNFUXIA-NSHDSACASA-N 2 1 196.338 1.705 10 30 ADEEMP C=CC[N@@H+](C)CC[C@@H]([NH3+])C(C)(C)C 129630924 573378157 /nfs/dbraw/zinc/37/81/57/573378157.db2.gz VFBLQALYEBAUKH-SNVBAGLBSA-N 2 1 184.327 1.868 10 30 ADEEMP C=CCC[N@H+](C)CC[C@H]1CCC[NH2+]C1 308567654 573381616 /nfs/dbraw/zinc/38/16/16/573381616.db2.gz ZGMUTLSSBKAURV-GFCCVEGCSA-N 2 1 196.338 1.884 10 30 ADEEMP C#CC[N@@H+](C)CC[C@H]1CCCC[C@@H]1[NH3+] 308566782 573385264 /nfs/dbraw/zinc/38/52/64/573385264.db2.gz IBORZFJIWWCVNU-NEPJUHHUSA-N 2 1 194.322 1.459 10 30 ADEEMP C=C(CC[NH2+]C)C[C@H]1CCC[N@H+]1C 258013648 573386897 /nfs/dbraw/zinc/38/68/97/573386897.db2.gz BFYVIKVOLFCCDG-LLVKDONJSA-N 2 1 182.311 1.636 10 30 ADEEMP C=CC[N@@H+](CCC1C[NH2+]C1)C1CC1 129786613 573392006 /nfs/dbraw/zinc/39/20/06/573392006.db2.gz 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/nfs/dbraw/zinc/56/90/41/573569041.db2.gz YCHBHWMUOBCFAY-NSHDSACASA-N 2 1 182.311 1.317 10 30 ADEEMP C#CC[N@@H+](CCC)C[C@@](C)([NH3+])C1CC1 130440753 573577895 /nfs/dbraw/zinc/57/78/95/573577895.db2.gz TVPGVNAKQHZSCI-GFCCVEGCSA-N 2 1 194.322 1.459 10 30 ADEEMP C#CC[N@H+](CCC)C[C@@](C)([NH3+])C1CC1 130440753 573577899 /nfs/dbraw/zinc/57/78/99/573577899.db2.gz TVPGVNAKQHZSCI-GFCCVEGCSA-N 2 1 194.322 1.459 10 30 ADEEMP C[N@@H+](CCCC#N)CC1CC[NH2+]CC1 86702942 573577969 /nfs/dbraw/zinc/57/79/69/573577969.db2.gz PJCUCKDNISSITO-UHFFFAOYSA-N 2 1 195.310 1.222 10 30 ADEEMP C#CC[N@H+](CCC)C[C@@H]1CCC[C@@H]1[NH3+] 130429270 573578071 /nfs/dbraw/zinc/57/80/71/573578071.db2.gz RVSJFLXGGJGPNH-RYUDHWBXSA-N 2 1 194.322 1.459 10 30 ADEEMP C#CC[N@H+](CCC)C[C@H]1CCC[NH2+]C1 130448507 573581715 /nfs/dbraw/zinc/58/17/15/573581715.db2.gz AZQXXRBVOXPXGD-LBPRGKRZSA-N 2 1 194.322 1.331 10 30 ADEEMP C#CC[N@H+](CC=C)CCC[C@@H](C)C[NH3+] 308639331 573581928 /nfs/dbraw/zinc/58/19/28/573581928.db2.gz CDRYWFUXKSWULY-GFCCVEGCSA-N 2 1 194.322 1.483 10 30 ADEEMP C#CCC[NH2+]C(C)(C)C[NH+]1CCCC1 308637993 573582559 /nfs/dbraw/zinc/58/25/59/573582559.db2.gz VIMGNFHODPTWFS-UHFFFAOYSA-N 2 1 194.322 1.474 10 30 ADEEMP C#CC[N@H+](CCC)C[C@@H]1CC[NH2+][C@@H]1C 130446002 573582912 /nfs/dbraw/zinc/58/29/12/573582912.db2.gz SSJIZFANQHKVPZ-NEPJUHHUSA-N 2 1 194.322 1.330 10 30 ADEEMP C#CC[N@H+](CCC)C[C@H](C)C[NH2+]C 130460768 573583304 /nfs/dbraw/zinc/58/33/04/573583304.db2.gz BDUQBPMWFRRNME-LLVKDONJSA-N 2 1 182.311 1.187 10 30 ADEEMP C#CC[N@H+](CCC)C[C@@H](C)C[NH2+]C 130460547 573583388 /nfs/dbraw/zinc/58/33/88/573583388.db2.gz BDUQBPMWFRRNME-NSHDSACASA-N 2 1 182.311 1.187 10 30 ADEEMP C#CC[N@H+](CCC)C[C@@H]1C=C[C@@H]([NH3+])C1 130445523 573585134 /nfs/dbraw/zinc/58/51/34/573585134.db2.gz QNDXOPVOVJUXLQ-VXGBXAGGSA-N 2 1 192.306 1.235 10 30 ADEEMP C#CC[N@H+](CCC)C[C@@H]1CCC[NH2+]C1 130448273 573584892 /nfs/dbraw/zinc/58/48/92/573584892.db2.gz AZQXXRBVOXPXGD-GFCCVEGCSA-N 2 1 194.322 1.331 10 30 ADEEMP C#CC[N@H+](CCC)C[C@@H](CC)C[NH3+] 130443401 573585333 /nfs/dbraw/zinc/58/53/33/573585333.db2.gz OMJGWSXDWOHHTQ-NSHDSACASA-N 2 1 182.311 1.317 10 30 ADEEMP C#CC[N@H+](CC=C)CCC[C@H](C)C[NH3+] 308639333 573586652 /nfs/dbraw/zinc/58/66/52/573586652.db2.gz CDRYWFUXKSWULY-LBPRGKRZSA-N 2 1 194.322 1.483 10 30 ADEEMP C#CC[N@H+](CCC[NH3+])CC1CCCC1 308814051 573589417 /nfs/dbraw/zinc/58/94/17/573589417.db2.gz DOFAZCUKAWNZSB-UHFFFAOYSA-N 2 1 194.322 1.461 10 30 ADEEMP C#CC[N@H+](CCC)C[C@H](C)C[NH2+]CC 130464976 573590100 /nfs/dbraw/zinc/59/01/00/573590100.db2.gz SCLDDVOUBWPTPH-GFCCVEGCSA-N 2 1 196.338 1.577 10 30 ADEEMP C#CC[N@H+](CCC)C[C@H]1CC[C@H]([NH3+])C1 130467048 573590259 /nfs/dbraw/zinc/59/02/59/573590259.db2.gz PYPHZWDFSFKOLR-RYUDHWBXSA-N 2 1 194.322 1.459 10 30 ADEEMP C#CC[N@@H+](CC=C)C[C@@H](C[NH3+])CCC 308647243 573602771 /nfs/dbraw/zinc/60/27/71/573602771.db2.gz HZMPAHKFTFSLCP-GFCCVEGCSA-N 2 1 194.322 1.483 10 30 ADEEMP C#CC[N@H+](CC=C)C[C@@H](C[NH3+])CCC 308647243 573602777 /nfs/dbraw/zinc/60/27/77/573602777.db2.gz HZMPAHKFTFSLCP-GFCCVEGCSA-N 2 1 194.322 1.483 10 30 ADEEMP CC[C@H](CC#N)[NH2+][C@@H](C)CN(C)C 130567883 573603111 /nfs/dbraw/zinc/60/31/11/573603111.db2.gz FHSCHCSERZZOEG-VHSXEESVSA-N 2 1 183.299 1.218 10 30 ADEEMP CC[C@@H](CC#N)[NH2+][C@H](C)CN(C)C 130568077 573603200 /nfs/dbraw/zinc/60/32/00/573603200.db2.gz FHSCHCSERZZOEG-ZJUUUORDSA-N 2 1 183.299 1.218 10 30 ADEEMP CC[C@H](CC#N)[NH2+][C@H](C)CN(C)C 130568261 573603746 /nfs/dbraw/zinc/60/37/46/573603746.db2.gz FHSCHCSERZZOEG-NXEZZACHSA-N 2 1 183.299 1.218 10 30 ADEEMP CC[C@@H](CC#N)[NH2+][C@@H](C)CN(C)C 130567693 573603772 /nfs/dbraw/zinc/60/37/72/573603772.db2.gz FHSCHCSERZZOEG-UWVGGRQHSA-N 2 1 183.299 1.218 10 30 ADEEMP C#CC[N@@H+](CC=C)CC[C@@H]([NH3+])C(C)C 308649252 573604566 /nfs/dbraw/zinc/60/45/66/573604566.db2.gz JCGOOLRCROIQKU-GFCCVEGCSA-N 2 1 194.322 1.481 10 30 ADEEMP C#CC[N@H+](CC=C)CC[C@@H]([NH3+])C(C)C 308649252 573604569 /nfs/dbraw/zinc/60/45/69/573604569.db2.gz JCGOOLRCROIQKU-GFCCVEGCSA-N 2 1 194.322 1.481 10 30 ADEEMP C#CCCC[N@@H+]1CCCC[C@@H](C[NH3+])C1 308648253 573605504 /nfs/dbraw/zinc/60/55/04/573605504.db2.gz INGLDNHAKOPCEI-LBPRGKRZSA-N 2 1 194.322 1.461 10 30 ADEEMP C#CC[N@@H+](CC=C)C[C@H](C[NH3+])CCC 308647244 573605920 /nfs/dbraw/zinc/60/59/20/573605920.db2.gz HZMPAHKFTFSLCP-LBPRGKRZSA-N 2 1 194.322 1.483 10 30 ADEEMP C#CC[N@H+](CC=C)C[C@H](C[NH3+])CCC 308647244 573605926 /nfs/dbraw/zinc/60/59/26/573605926.db2.gz HZMPAHKFTFSLCP-LBPRGKRZSA-N 2 1 194.322 1.483 10 30 ADEEMP C#C[C@@H](CC)[N@@H+](C)[C@@H](CN)C1CC1 126706212 573639571 /nfs/dbraw/zinc/63/95/71/573639571.db2.gz YJWFZDDNCHQQDV-QWRGUYRKSA-N 2 1 180.295 1.067 10 30 ADEEMP C#C[C@@H](CC)[N@H+](C)[C@@H](C[NH3+])C1CC1 126706212 573639575 /nfs/dbraw/zinc/63/95/75/573639575.db2.gz YJWFZDDNCHQQDV-QWRGUYRKSA-N 2 1 180.295 1.067 10 30 ADEEMP C#C[C@@H](CC)[N@@H+](C)[C@@H](C[NH3+])C1CC1 126706212 573639580 /nfs/dbraw/zinc/63/95/80/573639580.db2.gz YJWFZDDNCHQQDV-QWRGUYRKSA-N 2 1 180.295 1.067 10 30 ADEEMP C=CC[C@@H](C)[NH2+]CCc1c[nH+]cn1C 308652671 573641052 /nfs/dbraw/zinc/64/10/52/573641052.db2.gz LTNYCNGIBLKIGV-SNVBAGLBSA-N 2 1 193.294 1.517 10 30 ADEEMP C=CC[C@H](C)[NH2+]CCc1c[nH+]cn1C 308652670 573642027 /nfs/dbraw/zinc/64/20/27/573642027.db2.gz LTNYCNGIBLKIGV-JTQLQIEISA-N 2 1 193.294 1.517 10 30 ADEEMP C#CC[N@H+](CC=C)CC(C)(C)CC[NH3+] 308654080 573646238 /nfs/dbraw/zinc/64/62/38/573646238.db2.gz MHXXJAMRKZWTFQ-UHFFFAOYSA-N 2 1 194.322 1.483 10 30 ADEEMP C=C(C)CC[N@@H+]1CC[C@H]2C[NH2+]C[C@H]21 686247915 573646573 /nfs/dbraw/zinc/64/65/73/573646573.db2.gz CMIAOLRUXMDQRJ-WDEREUQCSA-N 2 1 180.295 1.246 10 30 ADEEMP C=C(C)CC[N@H+]1CC[C@H]2C[NH2+]C[C@H]21 686247915 573646576 /nfs/dbraw/zinc/64/65/76/573646576.db2.gz CMIAOLRUXMDQRJ-WDEREUQCSA-N 2 1 180.295 1.246 10 30 ADEEMP C=C(C)CC[N@@H+]1CC[C@@H]2C[NH2+]C[C@H]21 686247902 573648575 /nfs/dbraw/zinc/64/85/75/573648575.db2.gz CMIAOLRUXMDQRJ-GHMZBOCLSA-N 2 1 180.295 1.246 10 30 ADEEMP C=C(C)CC[N@H+]1CC[C@@H]2C[NH2+]C[C@H]21 686247902 573648583 /nfs/dbraw/zinc/64/85/83/573648583.db2.gz CMIAOLRUXMDQRJ-GHMZBOCLSA-N 2 1 180.295 1.246 10 30 ADEEMP C#CC[N@H+](CC=C)CC[C@@H](CC)C[NH3+] 308657982 573650914 /nfs/dbraw/zinc/65/09/14/573650914.db2.gz OFXXCPGZDXMQIT-GFCCVEGCSA-N 2 1 194.322 1.483 10 30 ADEEMP C#CC[N@H+](CC=C)CC[C@H](CC)C[NH3+] 308657983 573652795 /nfs/dbraw/zinc/65/27/95/573652795.db2.gz OFXXCPGZDXMQIT-LBPRGKRZSA-N 2 1 194.322 1.483 10 30 ADEEMP C=C(C[NH3+])C[C@H]1CC[N@H+](C(C)C)C1 258083583 573658074 /nfs/dbraw/zinc/65/80/74/573658074.db2.gz GBALHTYAHSWXFP-LLVKDONJSA-N 2 1 182.311 1.622 10 30 ADEEMP C[C@@H](CC#N)[NH2+]CC[C@@H]1CC[N@@H+](C)C1 308663633 573661367 /nfs/dbraw/zinc/66/13/67/573661367.db2.gz RGBTYHNIBXGPKO-WDEREUQCSA-N 2 1 195.310 1.220 10 30 ADEEMP C=C(C[NH2+]CC)C[N@@H+](C)CCC1CC1 308666090 573662118 /nfs/dbraw/zinc/66/21/18/573662118.db2.gz SOMBLFRIHSUEOZ-UHFFFAOYSA-N 2 1 196.338 1.884 10 30 ADEEMP C[C@H](CC#N)[NH2+]CC[C@H]1CC[N@@H+](C)C1 308663624 573662492 /nfs/dbraw/zinc/66/24/92/573662492.db2.gz RGBTYHNIBXGPKO-MNOVXSKESA-N 2 1 195.310 1.220 10 30 ADEEMP C[C@@H](CC#N)[NH2+]CC[C@H]1CC[N@@H+](C)C1 308663629 573664867 /nfs/dbraw/zinc/66/48/67/573664867.db2.gz RGBTYHNIBXGPKO-QWRGUYRKSA-N 2 1 195.310 1.220 10 30 ADEEMP C=CCC[C@@H](C)[N@@H+](C)CCC[NH3+] 308413044 573678132 /nfs/dbraw/zinc/67/81/32/573678132.db2.gz PKMLTDLLRSBDDI-SNVBAGLBSA-N 2 1 170.300 1.622 10 30 ADEEMP C#CC[N@@H+](CC1CC1)[C@H](C)CC[NH3+] 130823709 573680181 /nfs/dbraw/zinc/68/01/81/573680181.db2.gz APSCVNLJHNUXDX-SNVBAGLBSA-N 2 1 180.295 1.069 10 30 ADEEMP C#CC[N@@H+](C)Cc1cc(C)c(C[NH3+])o1 130835092 573680322 /nfs/dbraw/zinc/68/03/22/573680322.db2.gz CTTDEIQQMSDSRH-UHFFFAOYSA-N 2 1 192.262 1.112 10 30 ADEEMP C#CC[N@H+](C)Cc1cc(C)c(C[NH3+])o1 130835092 573680329 /nfs/dbraw/zinc/68/03/29/573680329.db2.gz CTTDEIQQMSDSRH-UHFFFAOYSA-N 2 1 192.262 1.112 10 30 ADEEMP C#CC[N@H+](CC1CC1)[C@H](CC)C[NH3+] 130816994 573680395 /nfs/dbraw/zinc/68/03/95/573680395.db2.gz FJXBRQOVADLNNK-LLVKDONJSA-N 2 1 180.295 1.069 10 30 ADEEMP C#CC[N@@H+](CC1CC1)[C@H](CC)C[NH3+] 130816994 573680404 /nfs/dbraw/zinc/68/04/04/573680404.db2.gz FJXBRQOVADLNNK-LLVKDONJSA-N 2 1 180.295 1.069 10 30 ADEEMP C#CC[N@@H+](C)CC(C)(C)C[NH2+]CCC 130836046 573680459 /nfs/dbraw/zinc/68/04/59/573680459.db2.gz PAHBYKBPFQBIDR-UHFFFAOYSA-N 2 1 196.338 1.577 10 30 ADEEMP C#CC[N@H+](C)CC(C)(C)C[NH2+]CCC 130836046 573680463 /nfs/dbraw/zinc/68/04/63/573680463.db2.gz PAHBYKBPFQBIDR-UHFFFAOYSA-N 2 1 196.338 1.577 10 30 ADEEMP C#CC[N@H+](C)[C@H](C)[C@@H](C)C[NH2+]CCC 130836462 573680791 /nfs/dbraw/zinc/68/07/91/573680791.db2.gz ZEIDPJHTCMRFQJ-NWDGAFQWSA-N 2 1 196.338 1.576 10 30 ADEEMP C#CC[N@@H+](CC1CC1)[C@@H](C)[C@H](C)C[NH3+] 130828575 573681024 /nfs/dbraw/zinc/68/10/24/573681024.db2.gz UZNYBKDKYDAZMK-MNOVXSKESA-N 2 1 194.322 1.315 10 30 ADEEMP C#CC[N@@H+](CC1CC1)[C@H]1CC[C@@H]1C[NH3+] 130829019 573681051 /nfs/dbraw/zinc/68/10/51/573681051.db2.gz XIPBDODLTZQQIQ-NEPJUHHUSA-N 2 1 192.306 1.069 10 30 ADEEMP C#CC[N@@H+](CC1CC1)[C@@H](C)CC[NH3+] 130823479 573681136 /nfs/dbraw/zinc/68/11/36/573681136.db2.gz APSCVNLJHNUXDX-JTQLQIEISA-N 2 1 180.295 1.069 10 30 ADEEMP C#CC[N@@H+](CC1CC1)[C@H](C)[C@H](C)C[NH3+] 130828140 573683943 /nfs/dbraw/zinc/68/39/43/573683943.db2.gz UZNYBKDKYDAZMK-GHMZBOCLSA-N 2 1 194.322 1.315 10 30 ADEEMP C#CC[N@@H+](C)[C@H]1CC[C@H]1C[NH2+]C(C)C 130838663 573683129 /nfs/dbraw/zinc/68/31/29/573683129.db2.gz WQTJFLLZTBUGJO-RYUDHWBXSA-N 2 1 194.322 1.328 10 30 ADEEMP C#CC[N@H+](C)[C@H]1CC[C@H]1C[NH2+]C(C)C 130838663 573683136 /nfs/dbraw/zinc/68/31/36/573683136.db2.gz WQTJFLLZTBUGJO-RYUDHWBXSA-N 2 1 194.322 1.328 10 30 ADEEMP C#CC[N@@H+](CC1CC1)[C@@H]1CC[C@@H]1C[NH3+] 130828793 573683501 /nfs/dbraw/zinc/68/35/01/573683501.db2.gz XIPBDODLTZQQIQ-VXGBXAGGSA-N 2 1 192.306 1.069 10 30 ADEEMP C#CC[N@H+](C)[C@@H](C)[C@H](C)C[NH2+]CCC 130836653 573683638 /nfs/dbraw/zinc/68/36/38/573683638.db2.gz ZEIDPJHTCMRFQJ-NEPJUHHUSA-N 2 1 196.338 1.576 10 30 ADEEMP 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/nfs/dbraw/zinc/68/70/79/573687079.db2.gz NQHFDXZQHYBUJD-LLVKDONJSA-N 2 1 182.311 1.330 10 30 ADEEMP C#CC[N@@H+](C)C[C@H](C)C[NH2+]C(C)C 130850149 573687104 /nfs/dbraw/zinc/68/71/04/573687104.db2.gz ZJDREYCCVSIJLX-LLVKDONJSA-N 2 1 182.311 1.186 10 30 ADEEMP C#CC[N@H+](C)C[C@H](C)C[NH2+]C(C)C 130850149 573687107 /nfs/dbraw/zinc/68/71/07/573687107.db2.gz ZJDREYCCVSIJLX-LLVKDONJSA-N 2 1 182.311 1.186 10 30 ADEEMP C#CC[N@@H+](C)[C@@H](C)CC[NH2+]C1CC1 130858009 573688367 /nfs/dbraw/zinc/68/83/67/573688367.db2.gz LGTDWIWXLBWHMX-JTQLQIEISA-N 2 1 180.295 1.082 10 30 ADEEMP C#CC[N@H+](C)CCCCC[NH2+]CCC 130861407 573687983 /nfs/dbraw/zinc/68/79/83/573687983.db2.gz YEFGTDSNDHHGSN-UHFFFAOYSA-N 2 1 196.338 1.721 10 30 ADEEMP C#CC[N@@H+](C)CC(C)(C)C[NH2+]C1CC1 130848341 573688232 /nfs/dbraw/zinc/68/82/32/573688232.db2.gz HMKPQUBSXPAKTC-UHFFFAOYSA-N 2 1 194.322 1.330 10 30 ADEEMP C#CC[N@H+](C)CC(C)(C)C[NH2+]C1CC1 130848341 573688237 /nfs/dbraw/zinc/68/82/37/573688237.db2.gz HMKPQUBSXPAKTC-UHFFFAOYSA-N 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130857549 573688701 /nfs/dbraw/zinc/68/87/01/573688701.db2.gz HQCPKJOHVYZHMJ-UHFFFAOYSA-N 2 1 192.262 1.064 10 30 ADEEMP C#CC[N@H+](C)[C@H](C)CCC[NH2+]C(C)C 130844563 573689094 /nfs/dbraw/zinc/68/90/94/573689094.db2.gz IIGUWIOTBUJLGW-GFCCVEGCSA-N 2 1 196.338 1.718 10 30 ADEEMP C=CC[C@H](C)[N@@H+]1CCC[C@H]1C[NH2+]C 714996148 573689334 /nfs/dbraw/zinc/68/93/34/573689334.db2.gz OBKLMALMNOICRP-QWRGUYRKSA-N 2 1 182.311 1.635 10 30 ADEEMP C#CC[N@@H+](C)Cc1cc(C[NH3+])c(C)o1 130859565 573689346 /nfs/dbraw/zinc/68/93/46/573689346.db2.gz OMRWBVXNMPRLFX-UHFFFAOYSA-N 2 1 192.262 1.112 10 30 ADEEMP C#CC[N@H+](C)Cc1cc(C[NH3+])c(C)o1 130859565 573689351 /nfs/dbraw/zinc/68/93/51/573689351.db2.gz OMRWBVXNMPRLFX-UHFFFAOYSA-N 2 1 192.262 1.112 10 30 ADEEMP C=CC[C@H](C)[N@@H+]1CCC[C@@H]1C[NH2+]C 714996150 573689523 /nfs/dbraw/zinc/68/95/23/573689523.db2.gz OBKLMALMNOICRP-WDEREUQCSA-N 2 1 182.311 1.635 10 30 ADEEMP C#CC[N@@H+](C)CCCC[NH2+]C1CC1 130851510 573689894 /nfs/dbraw/zinc/68/98/94/573689894.db2.gz GQAHULUXGWORBC-UHFFFAOYSA-N 2 1 180.295 1.084 10 30 ADEEMP C#CC[N@H+](C)CCCCC[NH2+]C(C)C 130858411 573690275 /nfs/dbraw/zinc/69/02/75/573690275.db2.gz DRDGDJMUMVGZFB-UHFFFAOYSA-N 2 1 196.338 1.720 10 30 ADEEMP C#CC[N@H+](C)CCCC[NH2+]CC(C)C 130846890 573690478 /nfs/dbraw/zinc/69/04/78/573690478.db2.gz WNWXZRQWTKXQJL-UHFFFAOYSA-N 2 1 196.338 1.577 10 30 ADEEMP C=C1CCC[N@H+](C[C@@H](C)C[NH3+])C1 642818107 573691362 /nfs/dbraw/zinc/69/13/62/573691362.db2.gz UFRDXYOBOCCUAZ-JTQLQIEISA-N 2 1 168.284 1.233 10 30 ADEEMP C=C(CC[NH2+]C)C[C@@H]1CC[N@@H+](C)C1 258087947 573693816 /nfs/dbraw/zinc/69/38/16/573693816.db2.gz GFFUWTWXMWYUDP-NSHDSACASA-N 2 1 182.311 1.494 10 30 ADEEMP C=C(CC[NH2+]C)C[C@H]1CC[N@@H+](C)C1 258087944 573694127 /nfs/dbraw/zinc/69/41/27/573694127.db2.gz GFFUWTWXMWYUDP-LLVKDONJSA-N 2 1 182.311 1.494 10 30 ADEEMP C=CCC[N@H+](C)CC[C@@H]1CC[NH2+]C1 393550245 573694179 /nfs/dbraw/zinc/69/41/79/573694179.db2.gz XOTDGJFAROVDTF-NSHDSACASA-N 2 1 182.311 1.494 10 30 ADEEMP 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/nfs/dbraw/zinc/70/12/74/573701274.db2.gz KCNMNFKWLVTPGY-LBPRGKRZSA-N 2 1 194.322 1.459 10 30 ADEEMP C#CC[N@H+](CC1CC1)[C@H](C[NH3+])CCC 213234163 573701279 /nfs/dbraw/zinc/70/12/79/573701279.db2.gz KCNMNFKWLVTPGY-LBPRGKRZSA-N 2 1 194.322 1.459 10 30 ADEEMP C#CC[N@@H+](CC1CC1)[C@H](C[NH3+])CCC 213234163 573701285 /nfs/dbraw/zinc/70/12/85/573701285.db2.gz KCNMNFKWLVTPGY-LBPRGKRZSA-N 2 1 194.322 1.459 10 30 ADEEMP C=C(C[NH3+])C[C@H]1CC[N@H+](CC)C1 258100368 573707315 /nfs/dbraw/zinc/70/73/15/573707315.db2.gz HBWXNNUUYISGTO-SNVBAGLBSA-N 2 1 168.284 1.233 10 30 ADEEMP C[N@H+]1CC[C@@H](CC[NH2+]CCCC#N)C1 258888775 573709427 /nfs/dbraw/zinc/70/94/27/573709427.db2.gz JBGWSJGKXOCTGF-LLVKDONJSA-N 2 1 195.310 1.222 10 30 ADEEMP CC(C)[N@H+]1CC[C@H](CC#CC[NH3+])C1 258094801 573710408 /nfs/dbraw/zinc/71/04/08/573710408.db2.gz GQSMKSIOCYZXQD-NSHDSACASA-N 2 1 180.295 1.069 10 30 ADEEMP C#CC[N@@H+](C)[C@H]1CC[C@@H]1C[NH2+]CCC 130866917 573715692 /nfs/dbraw/zinc/71/56/92/573715692.db2.gz 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30 ADEEMP C#CC[N@H+](C)[C@@H](C)[C@@H](C)C[NH2+]C(C)C 130864591 573717291 /nfs/dbraw/zinc/71/72/91/573717291.db2.gz QVPDYLYIYOVATP-RYUDHWBXSA-N 2 1 196.338 1.574 10 30 ADEEMP C#CC[N@H+](CCC)[C@H](C)[C@@H](C)C[NH2+]C 130950757 573717250 /nfs/dbraw/zinc/71/72/50/573717250.db2.gz IGGCOFQEQOYGMR-NWDGAFQWSA-N 2 1 196.338 1.576 10 30 ADEEMP C#CC[N@H+](C)[C@@H](C)[C@H](C)C[NH2+]CC 130872471 573717364 /nfs/dbraw/zinc/71/73/64/573717364.db2.gz UZRSGYGPBSOIPH-MNOVXSKESA-N 2 1 182.311 1.186 10 30 ADEEMP C#CC[N@H+](CCC)[C@H](C)CCC[NH2+]C 130962986 573717623 /nfs/dbraw/zinc/71/76/23/573717623.db2.gz IOUKWIGYWLWAKP-GFCCVEGCSA-N 2 1 196.338 1.720 10 30 ADEEMP C#CC[N@H+](CCC)[C@@H](C)CC[NH2+]CC 130958041 573717637 /nfs/dbraw/zinc/71/76/37/573717637.db2.gz ABFZUBQOIJZVCN-LBPRGKRZSA-N 2 1 196.338 1.720 10 30 ADEEMP C#CC[N@@H+](C)[C@@H]1CC[C@@H]1C[NH2+]CCC 130867273 573717738 /nfs/dbraw/zinc/71/77/38/573717738.db2.gz YARLLWKOGSCKAZ-VXGBXAGGSA-N 2 1 194.322 1.330 10 30 ADEEMP C#CC[N@H+](CCC)[C@H](C)[C@@H](C)C[NH3+] 130954904 573717680 /nfs/dbraw/zinc/71/76/80/573717680.db2.gz HAPQHQNUYKJUAC-WDEREUQCSA-N 2 1 182.311 1.315 10 30 ADEEMP C#CC[N@@H+](C)Cc1occc1C[NH2+]C 130876364 573717760 /nfs/dbraw/zinc/71/77/60/573717760.db2.gz HFKHYVBFKRJBJK-UHFFFAOYSA-N 2 1 192.262 1.064 10 30 ADEEMP C#CC[N@H+](C)Cc1occc1C[NH2+]C 130876364 573717763 /nfs/dbraw/zinc/71/77/63/573717763.db2.gz HFKHYVBFKRJBJK-UHFFFAOYSA-N 2 1 192.262 1.064 10 30 ADEEMP C=CC[C@@H](C)[NH2+]CC1=CC[N@@H+](C)CC1 308679738 573717773 /nfs/dbraw/zinc/71/77/73/573717773.db2.gz XIPMBOITSXSGTG-LLVKDONJSA-N 2 1 194.322 1.803 10 30 ADEEMP C#CC[N@@H+](C)C[C@H](C)C[NH2+]CCC 130875651 573717879 /nfs/dbraw/zinc/71/78/79/573717879.db2.gz YKIQVNYOMGMYKQ-LLVKDONJSA-N 2 1 182.311 1.187 10 30 ADEEMP C#CC[N@H+](C)C[C@H](C)C[NH2+]CCC 130875651 573717883 /nfs/dbraw/zinc/71/78/83/573717883.db2.gz YKIQVNYOMGMYKQ-LLVKDONJSA-N 2 1 182.311 1.187 10 30 ADEEMP C#CC[N@H+](C)[C@H](C)[C@H](C)C[NH2+]C(C)C 130864009 573717928 /nfs/dbraw/zinc/71/79/28/573717928.db2.gz QVPDYLYIYOVATP-VXGBXAGGSA-N 2 1 196.338 1.574 10 30 ADEEMP C#CC[N@H+](C)CCCCCC[NH2+]CC 130875447 573718253 /nfs/dbraw/zinc/71/82/53/573718253.db2.gz GNQPBDZVHDHTFL-UHFFFAOYSA-N 2 1 196.338 1.721 10 30 ADEEMP C#CC[N@H+](C)[C@H](C)[C@H](C)C[NH2+]CC 130872076 573718340 /nfs/dbraw/zinc/71/83/40/573718340.db2.gz UZRSGYGPBSOIPH-GHMZBOCLSA-N 2 1 182.311 1.186 10 30 ADEEMP C#CC[N@H+](CCC)[C@H](C)CC[NH2+]CC 130958253 573718398 /nfs/dbraw/zinc/71/83/98/573718398.db2.gz ABFZUBQOIJZVCN-GFCCVEGCSA-N 2 1 196.338 1.720 10 30 ADEEMP C#CC[N@H+](C)[C@H](C)[C@@H](C)C[NH2+]C(C)C 130864187 573718414 /nfs/dbraw/zinc/71/84/14/573718414.db2.gz QVPDYLYIYOVATP-NWDGAFQWSA-N 2 1 196.338 1.574 10 30 ADEEMP C#CC[N@@H+](C)[C@H]1CC[C@@H]1C[NH2+]C1CC1 130873943 573718456 /nfs/dbraw/zinc/71/84/56/573718456.db2.gz YNMKQPFBGMVTJL-PWSUYJOCSA-N 2 1 192.306 1.082 10 30 ADEEMP C#CC[N@H+](C)[C@H]1CC[C@@H]1C[NH2+]C1CC1 130873943 573718463 /nfs/dbraw/zinc/71/84/63/573718463.db2.gz YNMKQPFBGMVTJL-PWSUYJOCSA-N 2 1 192.306 1.082 10 30 ADEEMP C#CC[N@@H+](C)CCCCC[NH2+]C1CC1 130877887 573719626 /nfs/dbraw/zinc/71/96/26/573719626.db2.gz QVLYCMFLAWAWFE-UHFFFAOYSA-N 2 1 194.322 1.474 10 30 ADEEMP C#CC[N@H+](CC)[C@H](C)CCC[NH3+] 130900700 573720378 /nfs/dbraw/zinc/72/03/78/573720378.db2.gz ZLVSCPCIXHHZIE-SNVBAGLBSA-N 2 1 168.284 1.069 10 30 ADEEMP C=C(C[NH2+]C)[C@H]1CCC[N@H+](C(C)C)C1 258104694 573720003 /nfs/dbraw/zinc/72/00/03/573720003.db2.gz HFZFVMBPLXDLSC-LBPRGKRZSA-N 2 1 196.338 1.882 10 30 ADEEMP C#CC[N@@H+](C)C[C@H](C)C[NH2+]C(C)(C)C 130884506 573720017 /nfs/dbraw/zinc/72/00/17/573720017.db2.gz KIFLGJIWFCNBGN-LLVKDONJSA-N 2 1 196.338 1.576 10 30 ADEEMP C#CC[N@H+](C)C[C@H](C)C[NH2+]C(C)(C)C 130884506 573720023 /nfs/dbraw/zinc/72/00/23/573720023.db2.gz KIFLGJIWFCNBGN-LLVKDONJSA-N 2 1 196.338 1.576 10 30 ADEEMP C#CC[N@@H+](C)C[C@@H](C)C[NH2+]CC(C)C 130884006 573720272 /nfs/dbraw/zinc/72/02/72/573720272.db2.gz VZAHXFDFWZRIER-LBPRGKRZSA-N 2 1 196.338 1.433 10 30 ADEEMP C#CC[N@H+](C)C[C@@H](C)C[NH2+]CC(C)C 130884006 573720277 /nfs/dbraw/zinc/72/02/77/573720277.db2.gz VZAHXFDFWZRIER-LBPRGKRZSA-N 2 1 196.338 1.433 10 30 ADEEMP C#CC[N@@H+](C)C[C@H](C)C[NH2+]CC(C)C 130883771 573720298 /nfs/dbraw/zinc/72/02/98/573720298.db2.gz VZAHXFDFWZRIER-GFCCVEGCSA-N 2 1 196.338 1.433 10 30 ADEEMP C#CC[N@H+](C)C[C@H](C)C[NH2+]CC(C)C 130883771 573720304 /nfs/dbraw/zinc/72/03/04/573720304.db2.gz VZAHXFDFWZRIER-GFCCVEGCSA-N 2 1 196.338 1.433 10 30 ADEEMP C#CC[N@H+](C)[C@H](C)[C@H](C)C[NH2+]C1CC1 130882237 573720631 /nfs/dbraw/zinc/72/06/31/573720631.db2.gz SOPXWXUQYULLJH-GHMZBOCLSA-N 2 1 194.322 1.328 10 30 ADEEMP C#CC[N@H+](C)[C@@H](C)[C@H](C)C[NH2+]C1CC1 130882646 573721566 /nfs/dbraw/zinc/72/15/66/573721566.db2.gz SOPXWXUQYULLJH-MNOVXSKESA-N 2 1 194.322 1.328 10 30 ADEEMP C#CC[N@H+](CC)CCCC[NH2+]CC 130896748 573721721 /nfs/dbraw/zinc/72/17/21/573721721.db2.gz GBOHJZCANDORLP-UHFFFAOYSA-N 2 1 182.311 1.331 10 30 ADEEMP C#CC[N@@H+](C)Cc1cc(C[NH3+])oc1C 130882879 573721858 /nfs/dbraw/zinc/72/18/58/573721858.db2.gz MVTQFMWXPYJJMC-UHFFFAOYSA-N 2 1 192.262 1.112 10 30 ADEEMP C#CC[N@H+](C)Cc1cc(C[NH3+])oc1C 130882879 573721862 /nfs/dbraw/zinc/72/18/62/573721862.db2.gz MVTQFMWXPYJJMC-UHFFFAOYSA-N 2 1 192.262 1.112 10 30 ADEEMP C#CC[N@H+](CC)C[C@H](C)C[NH2+]C(C)C 130902722 573722019 /nfs/dbraw/zinc/72/20/19/573722019.db2.gz QKJXLTJRIGXVAC-GFCCVEGCSA-N 2 1 196.338 1.576 10 30 ADEEMP C#CC[N@H+](CC)[C@@H](C)CCC[NH3+] 130900490 573722203 /nfs/dbraw/zinc/72/22/03/573722203.db2.gz ZLVSCPCIXHHZIE-JTQLQIEISA-N 2 1 168.284 1.069 10 30 ADEEMP C#CC[N@@H+](CC)Cc1ccoc1C[NH3+] 130898277 573722497 /nfs/dbraw/zinc/72/24/97/573722497.db2.gz WPPGUCDXMKWPOV-UHFFFAOYSA-N 2 1 192.262 1.193 10 30 ADEEMP C#CC[N@H+](CC)Cc1ccoc1C[NH3+] 130898277 573722504 /nfs/dbraw/zinc/72/25/04/573722504.db2.gz WPPGUCDXMKWPOV-UHFFFAOYSA-N 2 1 192.262 1.193 10 30 ADEEMP C#CC[N@H+](CC)CCCC[NH2+]CCC 130898051 573723098 /nfs/dbraw/zinc/72/30/98/573723098.db2.gz LLBKGTVXECGNMI-UHFFFAOYSA-N 2 1 196.338 1.721 10 30 ADEEMP C#CC[N@@H+](C)C[C@@H](C)C[NH2+]C(C)(C)C 130884260 573723351 /nfs/dbraw/zinc/72/33/51/573723351.db2.gz KIFLGJIWFCNBGN-NSHDSACASA-N 2 1 196.338 1.576 10 30 ADEEMP C#CC[N@H+](C)C[C@@H](C)C[NH2+]C(C)(C)C 130884260 573723355 /nfs/dbraw/zinc/72/33/55/573723355.db2.gz KIFLGJIWFCNBGN-NSHDSACASA-N 2 1 196.338 1.576 10 30 ADEEMP C#CC[N@H+](C)[C@H](C)CCC[NH2+]C1CC1 130880004 573724692 /nfs/dbraw/zinc/72/46/92/573724692.db2.gz VHYOBEKYRDOEGO-LLVKDONJSA-N 2 1 194.322 1.472 10 30 ADEEMP C=C(C[NH2+]C)C[C@H]1CCC[N@H+]1C 258109073 573725658 /nfs/dbraw/zinc/72/56/58/573725658.db2.gz HOJQCUGPVBXOLI-SNVBAGLBSA-N 2 1 168.284 1.246 10 30 ADEEMP C#CC[N@@H+](CC)Cc1cc(C[NH3+])co1 130906339 573725898 /nfs/dbraw/zinc/72/58/98/573725898.db2.gz MZEAVOFPKHBBMP-UHFFFAOYSA-N 2 1 192.262 1.193 10 30 ADEEMP C#CC[N@H+](CC)Cc1cc(C[NH3+])co1 130906339 573725904 /nfs/dbraw/zinc/72/59/04/573725904.db2.gz MZEAVOFPKHBBMP-UHFFFAOYSA-N 2 1 192.262 1.193 10 30 ADEEMP C#CC[N@H+](CC)[C@H](C)CC[NH2+]C1CC1 130909712 573726333 /nfs/dbraw/zinc/72/63/33/573726333.db2.gz PGRUOLOCAASGKX-LLVKDONJSA-N 2 1 194.322 1.472 10 30 ADEEMP C#CC[N@@H+](CC)Cc1occc1C[NH3+] 130903860 573726633 /nfs/dbraw/zinc/72/66/33/573726633.db2.gz CNXMGFYXFXPJBA-UHFFFAOYSA-N 2 1 192.262 1.193 10 30 ADEEMP C#CC[N@H+](CC)Cc1occc1C[NH3+] 130903860 573726639 /nfs/dbraw/zinc/72/66/39/573726639.db2.gz CNXMGFYXFXPJBA-UHFFFAOYSA-N 2 1 192.262 1.193 10 30 ADEEMP C#CC[N@@H+](CC)CCCCCC[NH2+]C 130917844 573728571 /nfs/dbraw/zinc/72/85/71/573728571.db2.gz KPAYEWFDQMCJHU-UHFFFAOYSA-N 2 1 196.338 1.721 10 30 ADEEMP C#CC[N@H+](CC)C[C@@H](C)C[NH2+]C1CC1 130908579 573728597 /nfs/dbraw/zinc/72/85/97/573728597.db2.gz WBKNHPVCVOYGCK-NSHDSACASA-N 2 1 194.322 1.330 10 30 ADEEMP C=C(C[NH2+]C)C[C@@H]1CCC[N@H+]1C 258109071 573728735 /nfs/dbraw/zinc/72/87/35/573728735.db2.gz HOJQCUGPVBXOLI-JTQLQIEISA-N 2 1 168.284 1.246 10 30 ADEEMP C#CC[N@H+](CC)CCCCC[NH2+]CC 130903385 573730135 /nfs/dbraw/zinc/73/01/35/573730135.db2.gz UJTGXBXRXCFIGL-UHFFFAOYSA-N 2 1 196.338 1.721 10 30 ADEEMP C=CCC[N@@H+](C)[C@H](C)C[NH2+]CCC 393558696 573732719 /nfs/dbraw/zinc/73/27/19/573732719.db2.gz VPIMAFHYIOMYJN-LLVKDONJSA-N 2 1 184.327 1.882 10 30 ADEEMP C=CCC[N@H+](C)[C@H](C)C[NH2+]CCC 393558696 573732726 /nfs/dbraw/zinc/73/27/26/573732726.db2.gz VPIMAFHYIOMYJN-LLVKDONJSA-N 2 1 184.327 1.882 10 30 ADEEMP C#CC[N@H+](CC)[C@H]1CC[C@@H]1C[NH2+]CC 130931618 573732796 /nfs/dbraw/zinc/73/27/96/573732796.db2.gz RRVRNVUSTGUSSP-NEPJUHHUSA-N 2 1 194.322 1.330 10 30 ADEEMP C#CC[N@H+](CC)[C@H](C)CC[NH2+]CC 130924015 573733246 /nfs/dbraw/zinc/73/32/46/573733246.db2.gz WBMWUCZQOHLUAA-LLVKDONJSA-N 2 1 182.311 1.330 10 30 ADEEMP C#CC[N@H+](CC)[C@@H](C)CC[NH2+]C(C)C 130923563 573733335 /nfs/dbraw/zinc/73/33/35/573733335.db2.gz ZPOUWYPDNKHPKB-LBPRGKRZSA-N 2 1 196.338 1.718 10 30 ADEEMP C#CC[N@H+](CC)[C@@H]1CC[C@H]1C[NH2+]CC 130931846 573733723 /nfs/dbraw/zinc/73/37/23/573733723.db2.gz RRVRNVUSTGUSSP-NWDGAFQWSA-N 2 1 194.322 1.330 10 30 ADEEMP C#CC[N@H+](CC)C[C@H](C)C[NH2+]CCC 130922432 573733919 /nfs/dbraw/zinc/73/39/19/573733919.db2.gz BXOILGDLLORMSP-GFCCVEGCSA-N 2 1 196.338 1.577 10 30 ADEEMP C#CC[N@H+](CC)[C@H]1CC[C@H]1C[NH2+]CC 130931409 573734317 /nfs/dbraw/zinc/73/43/17/573734317.db2.gz RRVRNVUSTGUSSP-RYUDHWBXSA-N 2 1 194.322 1.330 10 30 ADEEMP C#CC[N@H+](CC)[C@H](C)[C@H](C)C[NH2+]CC 130919618 573734615 /nfs/dbraw/zinc/73/46/15/573734615.db2.gz DLNPQECJPGNZGK-VXGBXAGGSA-N 2 1 196.338 1.576 10 30 ADEEMP C#CC[N@@H+](CC)CCCCC[NH2+]C 130924674 573734641 /nfs/dbraw/zinc/73/46/41/573734641.db2.gz SUZTXSPORHDCKS-UHFFFAOYSA-N 2 1 182.311 1.331 10 30 ADEEMP C[C@H]1C[C@H](C[NH3+])C[N@H+]1CCCCC#N 126906753 573735836 /nfs/dbraw/zinc/73/58/36/573735836.db2.gz YQNBWHFUVNMAKO-WDEREUQCSA-N 2 1 195.310 1.349 10 30 ADEEMP C#CC[N@H+](CC)[C@@H]1CC[C@@H]1C[NH2+]CC 130932077 573735927 /nfs/dbraw/zinc/73/59/27/573735927.db2.gz RRVRNVUSTGUSSP-VXGBXAGGSA-N 2 1 194.322 1.330 10 30 ADEEMP C#CC[N@H+](CCC)[C@H](C)CCC[NH3+] 130939182 573736810 /nfs/dbraw/zinc/73/68/10/573736810.db2.gz HTKHKAAHQMEXFZ-LLVKDONJSA-N 2 1 182.311 1.459 10 30 ADEEMP C[C@@H]1C[C@H](C[NH3+])C[N@H+]1CCCCC#N 126906532 573737134 /nfs/dbraw/zinc/73/71/34/573737134.db2.gz YQNBWHFUVNMAKO-GHMZBOCLSA-N 2 1 195.310 1.349 10 30 ADEEMP C=C(CC[NH3+])[C@H]1CCCC[N@@H+]1CC 258114362 573737323 /nfs/dbraw/zinc/73/73/23/573737323.db2.gz HYUAPJJFJNFFIL-LLVKDONJSA-N 2 1 182.311 1.766 10 30 ADEEMP C=C[C@H](C)[N@@H+]1CCC[C@H]2C[NH2+]CC[C@@H]21 715007213 573740506 /nfs/dbraw/zinc/74/05/06/573740506.db2.gz MKYPZSCJAMAVAY-SRVKXCTJSA-N 2 1 194.322 1.635 10 30 ADEEMP C=C[C@H](C)[N@H+]1CCC[C@H]2C[NH2+]CC[C@@H]21 715007213 573740509 /nfs/dbraw/zinc/74/05/09/573740509.db2.gz MKYPZSCJAMAVAY-SRVKXCTJSA-N 2 1 194.322 1.635 10 30 ADEEMP C=C[C@H](C)[N@@H+]1CCC[C@@H]2C[NH2+]CC[C@@H]21 715007257 573740648 /nfs/dbraw/zinc/74/06/48/573740648.db2.gz MKYPZSCJAMAVAY-TUAOUCFPSA-N 2 1 194.322 1.635 10 30 ADEEMP C=C[C@H](C)[N@H+]1CCC[C@@H]2C[NH2+]CC[C@@H]21 715007257 573740657 /nfs/dbraw/zinc/74/06/57/573740657.db2.gz MKYPZSCJAMAVAY-TUAOUCFPSA-N 2 1 194.322 1.635 10 30 ADEEMP C[C@@H]1C[C@@H](C[NH3+])C[N@H+]1CCCCC#N 126906970 573741606 /nfs/dbraw/zinc/74/16/06/573741606.db2.gz YQNBWHFUVNMAKO-MNOVXSKESA-N 2 1 195.310 1.349 10 30 ADEEMP C=C[C@H](C)[N@@H+]1CCC[C@H]2C[NH2+]CC[C@H]21 715007153 573743636 /nfs/dbraw/zinc/74/36/36/573743636.db2.gz MKYPZSCJAMAVAY-SDDRHHMPSA-N 2 1 194.322 1.635 10 30 ADEEMP C=C[C@H](C)[N@H+]1CCC[C@H]2C[NH2+]CC[C@H]21 715007153 573743639 /nfs/dbraw/zinc/74/36/39/573743639.db2.gz MKYPZSCJAMAVAY-SDDRHHMPSA-N 2 1 194.322 1.635 10 30 ADEEMP C=C[C@H](C)[N@@H+]1C[C@H](C)C[C@@H]([NH3+])C1 87041951 573746859 /nfs/dbraw/zinc/74/68/59/573746859.db2.gz CCAVRUPTVDYPQM-KXUCPTDWSA-N 2 1 168.284 1.230 10 30 ADEEMP C=CC[N@@H+]1CCC[C@@H](C[NH2+]C)C1(C)C 259175852 573749574 /nfs/dbraw/zinc/74/95/74/573749574.db2.gz AUXPBASUNPZRHM-NSHDSACASA-N 2 1 196.338 1.882 10 30 ADEEMP C[NH+]1CC[C@H](CC[N@H+](C)CCC#N)C1 258907332 573752507 /nfs/dbraw/zinc/75/25/07/573752507.db2.gz LSNJYOVVENTCPK-NSHDSACASA-N 2 1 195.310 1.174 10 30 ADEEMP C[NH+]1CC[C@H](CC[N@@H+](C)CCC#N)C1 258907332 573752518 /nfs/dbraw/zinc/75/25/18/573752518.db2.gz LSNJYOVVENTCPK-NSHDSACASA-N 2 1 195.310 1.174 10 30 ADEEMP C[NH+](CCC#N)CC[C@H]1CC[N@H+](C)C1 258907332 573752523 /nfs/dbraw/zinc/75/25/23/573752523.db2.gz LSNJYOVVENTCPK-NSHDSACASA-N 2 1 195.310 1.174 10 30 ADEEMP C[NH+](CCC#N)CC[C@H]1CC[N@@H+](C)C1 258907332 573752531 /nfs/dbraw/zinc/75/25/31/573752531.db2.gz LSNJYOVVENTCPK-NSHDSACASA-N 2 1 195.310 1.174 10 30 ADEEMP C=CC[N@@H+]1CCC[C@H](C[NH2+]C)C1(C)C 259175850 573752909 /nfs/dbraw/zinc/75/29/09/573752909.db2.gz AUXPBASUNPZRHM-LLVKDONJSA-N 2 1 196.338 1.882 10 30 ADEEMP C=C1CCC[N@H+](C[C@H](C)[C@H](C)[NH3+])C1 642835107 573761411 /nfs/dbraw/zinc/76/14/11/573761411.db2.gz VUHYCYWHQZKFDR-QWRGUYRKSA-N 2 1 182.311 1.622 10 30 ADEEMP C=C1CCC[N@H+](C[C@@H]2C[C@H]2C[NH3+])C1 715178662 573761001 /nfs/dbraw/zinc/76/10/01/573761001.db2.gz 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/nfs/dbraw/zinc/93/58/37/573935837.db2.gz ZPNXUGSDGPJZER-SECBINFHSA-N 2 1 168.284 1.374 10 30 ADEEMP C=CC[N@@H+]1C[C@H]([NH3+])CCC1(C)C 259585135 573935841 /nfs/dbraw/zinc/93/58/41/573935841.db2.gz ZPNXUGSDGPJZER-SECBINFHSA-N 2 1 168.284 1.374 10 30 ADEEMP C=CC[N@@H+]1CCC[C@H](CC[NH2+]C)C1 259244658 573939339 /nfs/dbraw/zinc/93/93/39/573939339.db2.gz QAZFEWFJQCPHKC-LLVKDONJSA-N 2 1 182.311 1.494 10 30 ADEEMP C[NH+]1CCC([C@H](S)[NH+](C)C)CC1 259246100 573944100 /nfs/dbraw/zinc/94/41/00/573944100.db2.gz BHADSDRKCDXOAG-VIFPVBQESA-N 2 1 188.340 1.146 10 30 ADEEMP C=C(CC[NH3+])[C@H]1CCC[N@@H+]1CC 258187019 573948601 /nfs/dbraw/zinc/94/86/01/573948601.db2.gz MIDNCHIVXQMHMC-SNVBAGLBSA-N 2 1 168.284 1.376 10 30 ADEEMP C=C(CC[NH3+])[C@@H]1CCC[N@@H+]1CC 258187015 573950966 /nfs/dbraw/zinc/95/09/66/573950966.db2.gz MIDNCHIVXQMHMC-JTQLQIEISA-N 2 1 168.284 1.376 10 30 ADEEMP C[N@@H+](CCC[C@@](C)(N)C#N)CC1CC1 45312761 573966312 /nfs/dbraw/zinc/96/63/12/573966312.db2.gz BOGKPWOXBLUQQN-LLVKDONJSA-N 2 1 195.310 1.349 10 30 ADEEMP C[N@H+](CCC[C@@](C)([NH3+])C#N)CC1CC1 45312761 573966317 /nfs/dbraw/zinc/96/63/17/573966317.db2.gz BOGKPWOXBLUQQN-LLVKDONJSA-N 2 1 195.310 1.349 10 30 ADEEMP C[N@@H+](CCC[C@@](C)([NH3+])C#N)CC1CC1 45312761 573966320 /nfs/dbraw/zinc/96/63/20/573966320.db2.gz BOGKPWOXBLUQQN-LLVKDONJSA-N 2 1 195.310 1.349 10 30 ADEEMP C[N@@H+](CCC[C@@](C)(N)C#N)C1CC1 45309120 573968303 /nfs/dbraw/zinc/96/83/03/573968303.db2.gz MSNHZFBUIMMWAG-SNVBAGLBSA-N 2 1 181.283 1.102 10 30 ADEEMP C[N@H+](CCC[C@@](C)([NH3+])C#N)C1CC1 45309120 573968307 /nfs/dbraw/zinc/96/83/07/573968307.db2.gz MSNHZFBUIMMWAG-SNVBAGLBSA-N 2 1 181.283 1.102 10 30 ADEEMP C[N@@H+](CCC[C@@](C)([NH3+])C#N)C1CC1 45309120 573968308 /nfs/dbraw/zinc/96/83/08/573968308.db2.gz MSNHZFBUIMMWAG-SNVBAGLBSA-N 2 1 181.283 1.102 10 30 ADEEMP CCC[N@@H+](CC)CCC[C@](C)(N)C#N 45309848 573968328 /nfs/dbraw/zinc/96/83/28/573968328.db2.gz LAHBIPNZNQXLFM-NSHDSACASA-N 2 1 197.326 1.739 10 30 ADEEMP CCC[N@H+](CC)CCC[C@](C)([NH3+])C#N 45309848 573968333 /nfs/dbraw/zinc/96/83/33/573968333.db2.gz LAHBIPNZNQXLFM-NSHDSACASA-N 2 1 197.326 1.739 10 30 ADEEMP CCC[N@@H+](CC)CCC[C@](C)([NH3+])C#N 45309848 573968338 /nfs/dbraw/zinc/96/83/38/573968338.db2.gz LAHBIPNZNQXLFM-NSHDSACASA-N 2 1 197.326 1.739 10 30 ADEEMP CCC[N@@H+](C)CCC[C@@](C)(N)C#N 45308914 573968348 /nfs/dbraw/zinc/96/83/48/573968348.db2.gz DOUFNAVKCDIOEL-SNVBAGLBSA-N 2 1 183.299 1.349 10 30 ADEEMP CCC[N@H+](C)CCC[C@@](C)([NH3+])C#N 45308914 573968350 /nfs/dbraw/zinc/96/83/50/573968350.db2.gz DOUFNAVKCDIOEL-SNVBAGLBSA-N 2 1 183.299 1.349 10 30 ADEEMP CCC[N@@H+](C)CCC[C@@](C)([NH3+])C#N 45308914 573968354 /nfs/dbraw/zinc/96/83/54/573968354.db2.gz DOUFNAVKCDIOEL-SNVBAGLBSA-N 2 1 183.299 1.349 10 30 ADEEMP CC[N@@H+](CCC[C@@](C)(N)C#N)C1CC1 45309748 573968388 /nfs/dbraw/zinc/96/83/88/573968388.db2.gz OUTCFVHEMFUPMI-LLVKDONJSA-N 2 1 195.310 1.492 10 30 ADEEMP CC[N@H+](CCC[C@@](C)([NH3+])C#N)C1CC1 45309748 573968391 /nfs/dbraw/zinc/96/83/91/573968391.db2.gz OUTCFVHEMFUPMI-LLVKDONJSA-N 2 1 195.310 1.492 10 30 ADEEMP CC[N@@H+](CCC[C@@](C)([NH3+])C#N)C1CC1 45309748 573968396 /nfs/dbraw/zinc/96/83/96/573968396.db2.gz OUTCFVHEMFUPMI-LLVKDONJSA-N 2 1 195.310 1.492 10 30 ADEEMP CC[N@@H+](C)CCCC[C@](C)(N)C#N 45309050 573968440 /nfs/dbraw/zinc/96/84/40/573968440.db2.gz LPJNAYCXBYTEDD-JTQLQIEISA-N 2 1 183.299 1.349 10 30 ADEEMP CC[N@H+](C)CCCC[C@](C)([NH3+])C#N 45309050 573968442 /nfs/dbraw/zinc/96/84/42/573968442.db2.gz LPJNAYCXBYTEDD-JTQLQIEISA-N 2 1 183.299 1.349 10 30 ADEEMP CC[N@@H+](C)CCCC[C@](C)([NH3+])C#N 45309050 573968445 /nfs/dbraw/zinc/96/84/45/573968445.db2.gz LPJNAYCXBYTEDD-JTQLQIEISA-N 2 1 183.299 1.349 10 30 ADEEMP CC[N@@H+](CCC[C@@](C)(N)C#N)C(C)C 45309219 573968488 /nfs/dbraw/zinc/96/84/88/573968488.db2.gz UNAKEFOJUIAAJA-LLVKDONJSA-N 2 1 197.326 1.738 10 30 ADEEMP CC[N@H+](CCC[C@@](C)([NH3+])C#N)C(C)C 45309219 573968492 /nfs/dbraw/zinc/96/84/92/573968492.db2.gz UNAKEFOJUIAAJA-LLVKDONJSA-N 2 1 197.326 1.738 10 30 ADEEMP CC[N@@H+](CCC[C@@](C)([NH3+])C#N)C(C)C 45309219 573968493 /nfs/dbraw/zinc/96/84/93/573968493.db2.gz UNAKEFOJUIAAJA-LLVKDONJSA-N 2 1 197.326 1.738 10 30 ADEEMP CCN[C@@](C)(C#N)CCC[N@@H+](C)CC 45309028 573968675 /nfs/dbraw/zinc/96/86/75/573968675.db2.gz HIKTWZFMVDRBTF-LLVKDONJSA-N 2 1 197.326 1.610 10 30 ADEEMP CN[C@](C)(C#N)CCC[N@@H+](C)C1CC1 45309128 573968800 /nfs/dbraw/zinc/96/88/00/573968800.db2.gz USOKYDLQWILTHA-NSHDSACASA-N 2 1 195.310 1.362 10 30 ADEEMP C=C(C[NH2+]C)[C@@H]1CC[N@H+](CC)C1 258193288 573968962 /nfs/dbraw/zinc/96/89/62/573968962.db2.gz MWHKQPLBBUKLKZ-SNVBAGLBSA-N 2 1 168.284 1.104 10 30 ADEEMP CC[N@@H+](CCC[C@](C)(N)C#N)C(C)C 45309216 573970206 /nfs/dbraw/zinc/97/02/06/573970206.db2.gz UNAKEFOJUIAAJA-NSHDSACASA-N 2 1 197.326 1.738 10 30 ADEEMP CC[N@H+](CCC[C@](C)([NH3+])C#N)C(C)C 45309216 573970209 /nfs/dbraw/zinc/97/02/09/573970209.db2.gz UNAKEFOJUIAAJA-NSHDSACASA-N 2 1 197.326 1.738 10 30 ADEEMP CC[N@@H+](CCC[C@](C)([NH3+])C#N)C(C)C 45309216 573970214 /nfs/dbraw/zinc/97/02/14/573970214.db2.gz UNAKEFOJUIAAJA-NSHDSACASA-N 2 1 197.326 1.738 10 30 ADEEMP C[N@@H+](CCCC[C@](C)(N)C#N)C1CC1 45309154 573970304 /nfs/dbraw/zinc/97/03/04/573970304.db2.gz YRKGKPJASDBLNS-NSHDSACASA-N 2 1 195.310 1.492 10 30 ADEEMP C[N@H+](CCCC[C@](C)([NH3+])C#N)C1CC1 45309154 573970308 /nfs/dbraw/zinc/97/03/08/573970308.db2.gz YRKGKPJASDBLNS-NSHDSACASA-N 2 1 195.310 1.492 10 30 ADEEMP C[N@@H+](CCCC[C@](C)([NH3+])C#N)C1CC1 45309154 573970311 /nfs/dbraw/zinc/97/03/11/573970311.db2.gz YRKGKPJASDBLNS-NSHDSACASA-N 2 1 195.310 1.492 10 30 ADEEMP CN[C@](C)(C#N)CCC[N@@H+](C)C(C)C 45307391 573970358 /nfs/dbraw/zinc/97/03/58/573970358.db2.gz NGXVTSDCMLHITF-NSHDSACASA-N 2 1 197.326 1.608 10 30 ADEEMP CCCC[N@@H+](C)CCC[C@@](C)(N)C#N 45282908 573970385 /nfs/dbraw/zinc/97/03/85/573970385.db2.gz SDSPABTYPJFGCO-LLVKDONJSA-N 2 1 197.326 1.739 10 30 ADEEMP CCCC[N@H+](C)CCC[C@@](C)([NH3+])C#N 45282908 573970389 /nfs/dbraw/zinc/97/03/89/573970389.db2.gz SDSPABTYPJFGCO-LLVKDONJSA-N 2 1 197.326 1.739 10 30 ADEEMP CCCC[N@@H+](C)CCC[C@@](C)([NH3+])C#N 45282908 573970392 /nfs/dbraw/zinc/97/03/92/573970392.db2.gz SDSPABTYPJFGCO-LLVKDONJSA-N 2 1 197.326 1.739 10 30 ADEEMP CC(C)C[N@@H+](C)CCC[C@](C)(N)C#N 45308600 573970409 /nfs/dbraw/zinc/97/04/09/573970409.db2.gz QPEUTMQEICOCJT-NSHDSACASA-N 2 1 197.326 1.595 10 30 ADEEMP CC(C)C[N@H+](C)CCC[C@](C)([NH3+])C#N 45308600 573970415 /nfs/dbraw/zinc/97/04/15/573970415.db2.gz QPEUTMQEICOCJT-NSHDSACASA-N 2 1 197.326 1.595 10 30 ADEEMP CC(C)C[N@@H+](C)CCC[C@](C)([NH3+])C#N 45308600 573970419 /nfs/dbraw/zinc/97/04/19/573970419.db2.gz QPEUTMQEICOCJT-NSHDSACASA-N 2 1 197.326 1.595 10 30 ADEEMP CCC[N@@H+](C)CCCC[C@](C)(N)C#N 45308944 573970493 /nfs/dbraw/zinc/97/04/93/573970493.db2.gz WMMSBAZDCGSKGC-NSHDSACASA-N 2 1 197.326 1.739 10 30 ADEEMP CCC[N@H+](C)CCCC[C@](C)([NH3+])C#N 45308944 573970494 /nfs/dbraw/zinc/97/04/94/573970494.db2.gz WMMSBAZDCGSKGC-NSHDSACASA-N 2 1 197.326 1.739 10 30 ADEEMP CCC[N@@H+](C)CCCC[C@](C)([NH3+])C#N 45308944 573970495 /nfs/dbraw/zinc/97/04/95/573970495.db2.gz WMMSBAZDCGSKGC-NSHDSACASA-N 2 1 197.326 1.739 10 30 ADEEMP CCN[C@](C)(C#N)CCC[N@@H+](C)CC 45309025 573970765 /nfs/dbraw/zinc/97/07/65/573970765.db2.gz HIKTWZFMVDRBTF-NSHDSACASA-N 2 1 197.326 1.610 10 30 ADEEMP CCC[N@@H+](C)CCC[C@](C)(N)C#N 45308911 573970845 /nfs/dbraw/zinc/97/08/45/573970845.db2.gz DOUFNAVKCDIOEL-JTQLQIEISA-N 2 1 183.299 1.349 10 30 ADEEMP CCC[N@H+](C)CCC[C@](C)([NH3+])C#N 45308911 573970848 /nfs/dbraw/zinc/97/08/48/573970848.db2.gz DOUFNAVKCDIOEL-JTQLQIEISA-N 2 1 183.299 1.349 10 30 ADEEMP CCC[N@@H+](C)CCC[C@](C)([NH3+])C#N 45308911 573970852 /nfs/dbraw/zinc/97/08/52/573970852.db2.gz DOUFNAVKCDIOEL-JTQLQIEISA-N 2 1 183.299 1.349 10 30 ADEEMP CCCC[N@@H+](C)CCC[C@](C)(N)C#N 45282907 573971227 /nfs/dbraw/zinc/97/12/27/573971227.db2.gz SDSPABTYPJFGCO-NSHDSACASA-N 2 1 197.326 1.739 10 30 ADEEMP CC[N@@H+](C)CCCC[C@](C)(C#N)NC 45309058 573970908 /nfs/dbraw/zinc/97/09/08/573970908.db2.gz CHQQAJNKFSXWHL-LLVKDONJSA-N 2 1 197.326 1.610 10 30 ADEEMP CCC[N@@H+](CC)CCC[C@@](C)(N)C#N 45309851 573971004 /nfs/dbraw/zinc/97/10/04/573971004.db2.gz LAHBIPNZNQXLFM-LLVKDONJSA-N 2 1 197.326 1.739 10 30 ADEEMP CCC[N@H+](CC)CCC[C@@](C)([NH3+])C#N 45309851 573971008 /nfs/dbraw/zinc/97/10/08/573971008.db2.gz LAHBIPNZNQXLFM-LLVKDONJSA-N 2 1 197.326 1.739 10 30 ADEEMP CCC[N@@H+](CC)CCC[C@@](C)([NH3+])C#N 45309851 573971011 /nfs/dbraw/zinc/97/10/11/573971011.db2.gz LAHBIPNZNQXLFM-LLVKDONJSA-N 2 1 197.326 1.739 10 30 ADEEMP CCC[N@@H+](C)CCC[C@](C)(C#N)NC 45308919 573971101 /nfs/dbraw/zinc/97/11/01/573971101.db2.gz PPQKQAPFXWKTCA-LLVKDONJSA-N 2 1 197.326 1.610 10 30 ADEEMP CCCC[N@H+](C)CCC[C@](C)([NH3+])C#N 45282907 573971231 /nfs/dbraw/zinc/97/12/31/573971231.db2.gz SDSPABTYPJFGCO-NSHDSACASA-N 2 1 197.326 1.739 10 30 ADEEMP CCC[N@@H+](C)CCCC[C@@](C)(N)C#N 45308946 573971137 /nfs/dbraw/zinc/97/11/37/573971137.db2.gz WMMSBAZDCGSKGC-LLVKDONJSA-N 2 1 197.326 1.739 10 30 ADEEMP CCC[N@H+](C)CCCC[C@@](C)([NH3+])C#N 45308946 573971142 /nfs/dbraw/zinc/97/11/42/573971142.db2.gz WMMSBAZDCGSKGC-LLVKDONJSA-N 2 1 197.326 1.739 10 30 ADEEMP CCC[N@@H+](C)CCCC[C@@](C)([NH3+])C#N 45308946 573971145 /nfs/dbraw/zinc/97/11/45/573971145.db2.gz WMMSBAZDCGSKGC-LLVKDONJSA-N 2 1 197.326 1.739 10 30 ADEEMP C=C(C)C[N@@H+](CC)C[C@H]1C[C@H]1C[NH3+] 715093534 573971177 /nfs/dbraw/zinc/97/11/77/573971177.db2.gz HQOYHSMCVMDXGW-WDEREUQCSA-N 2 1 182.311 1.479 10 30 ADEEMP CCCC[N@@H+](C)CCC[C@](C)([NH3+])C#N 45282907 573971236 /nfs/dbraw/zinc/97/12/36/573971236.db2.gz SDSPABTYPJFGCO-NSHDSACASA-N 2 1 197.326 1.739 10 30 ADEEMP CC(C)[N@@H+](C)CCC[C@](C)(N)C#N 45307387 573971268 /nfs/dbraw/zinc/97/12/68/573971268.db2.gz QCEIHYUDULDTJY-JTQLQIEISA-N 2 1 183.299 1.348 10 30 ADEEMP CC(C)[N@H+](C)CCC[C@](C)([NH3+])C#N 45307387 573971272 /nfs/dbraw/zinc/97/12/72/573971272.db2.gz QCEIHYUDULDTJY-JTQLQIEISA-N 2 1 183.299 1.348 10 30 ADEEMP CC(C)[N@@H+](C)CCC[C@](C)([NH3+])C#N 45307387 573971277 /nfs/dbraw/zinc/97/12/77/573971277.db2.gz QCEIHYUDULDTJY-JTQLQIEISA-N 2 1 183.299 1.348 10 30 ADEEMP CCC[N@@H+](C)CCC[C@@](C)(C#N)NC 45308916 573971375 /nfs/dbraw/zinc/97/13/75/573971375.db2.gz PPQKQAPFXWKTCA-NSHDSACASA-N 2 1 197.326 1.610 10 30 ADEEMP CN[C@@](C)(C#N)CCC[N@@H+](C)C1CC1 45309126 573971463 /nfs/dbraw/zinc/97/14/63/573971463.db2.gz USOKYDLQWILTHA-LLVKDONJSA-N 2 1 195.310 1.362 10 30 ADEEMP CC[N@@H+](C)CCCC[C@@](C)(C#N)NC 45309055 573971587 /nfs/dbraw/zinc/97/15/87/573971587.db2.gz CHQQAJNKFSXWHL-NSHDSACASA-N 2 1 197.326 1.610 10 30 ADEEMP CC[N@@H+](C)CCCC[C@@](C)(N)C#N 45309053 573971731 /nfs/dbraw/zinc/97/17/31/573971731.db2.gz LPJNAYCXBYTEDD-SNVBAGLBSA-N 2 1 183.299 1.349 10 30 ADEEMP CC[N@H+](C)CCCC[C@@](C)([NH3+])C#N 45309053 573971735 /nfs/dbraw/zinc/97/17/35/573971735.db2.gz LPJNAYCXBYTEDD-SNVBAGLBSA-N 2 1 183.299 1.349 10 30 ADEEMP CC[N@@H+](C)CCCC[C@@](C)([NH3+])C#N 45309053 573971737 /nfs/dbraw/zinc/97/17/37/573971737.db2.gz LPJNAYCXBYTEDD-SNVBAGLBSA-N 2 1 183.299 1.349 10 30 ADEEMP CC/C=[NH+]/C[C@H]1CCC[C@@H]1[NH3+] 238225935 573988493 /nfs/dbraw/zinc/98/84/93/573988493.db2.gz JULNBMDYNGCFMN-CVMXSRSDSA-N 2 1 154.257 1.595 10 30 ADEEMP C=CC[N@@H+]1CC[C@H](C[NH3+])CC1(C)C 259266643 573996690 /nfs/dbraw/zinc/99/66/90/573996690.db2.gz FZKZPBOAQXJNGE-JTQLQIEISA-N 2 1 182.311 1.622 10 30 ADEEMP CC(C)[N@@H+](C)CCCCN[C@H](C)C#N 45699453 573996740 /nfs/dbraw/zinc/99/67/40/573996740.db2.gz IQTWGQWCFTWNIL-LLVKDONJSA-N 2 1 197.326 1.608 10 30 ADEEMP CC(C)[N@@H+](C)CCCCN[C@@H](C)C#N 45699450 573999552 /nfs/dbraw/zinc/99/95/52/573999552.db2.gz IQTWGQWCFTWNIL-NSHDSACASA-N 2 1 197.326 1.608 10 30 ADEEMP C=C(CC[NH2+]C)[C@@H]1CCC[N@@H+]1CC 258204011 574010174 /nfs/dbraw/zinc/01/01/74/574010174.db2.gz NPAFQRQEVVOIKV-NSHDSACASA-N 2 1 182.311 1.636 10 30 ADEEMP C=CC[N@@H+]1CCC[NH2+]CCC1(C)C 259272152 574010653 /nfs/dbraw/zinc/01/06/53/574010653.db2.gz GCLJJXPZYORCKB-UHFFFAOYSA-N 2 1 182.311 1.636 10 30 ADEEMP C=CC[N@@H+]1C[C@H]2C[NH+](C3CC3)C[C@H]2C1 585382456 574013875 /nfs/dbraw/zinc/01/38/75/574013875.db2.gz NYVGSDVQUDVUOA-PHIMTYICSA-N 2 1 192.306 1.198 10 30 ADEEMP C=CC[N@H+]1C[C@H]2C[NH+](C3CC3)C[C@H]2C1 585382456 574013881 /nfs/dbraw/zinc/01/38/81/574013881.db2.gz NYVGSDVQUDVUOA-PHIMTYICSA-N 2 1 192.306 1.198 10 30 ADEEMP C=CC[NH+]1C[C@H]2C[N@@H+](C3CC3)C[C@H]2C1 585382456 574013884 /nfs/dbraw/zinc/01/38/84/574013884.db2.gz NYVGSDVQUDVUOA-PHIMTYICSA-N 2 1 192.306 1.198 10 30 ADEEMP C=CC[NH+]1C[C@H]2C[N@H+](C3CC3)C[C@H]2C1 585382456 574013888 /nfs/dbraw/zinc/01/38/88/574013888.db2.gz NYVGSDVQUDVUOA-PHIMTYICSA-N 2 1 192.306 1.198 10 30 ADEEMP C=CC[N@@H+]1CC[C@H]([NH3+])CC1(C)C 259294313 574040162 /nfs/dbraw/zinc/04/01/62/574040162.db2.gz HGHIOYJOTCCRNE-VIFPVBQESA-N 2 1 168.284 1.374 10 30 ADEEMP C#CC[NH2+][C@@H](C[NH3+])C1(C(C)C)CCC1 686133913 574040643 /nfs/dbraw/zinc/04/06/43/574040643.db2.gz RSSXVEIUMHVPDK-NSHDSACASA-N 2 1 194.322 1.363 10 30 ADEEMP C#CC[NH2+][C@H](C[NH3+])C1(C(C)C)CCC1 686133911 574042969 /nfs/dbraw/zinc/04/29/69/574042969.db2.gz RSSXVEIUMHVPDK-LLVKDONJSA-N 2 1 194.322 1.363 10 30 ADEEMP C=CC[NH+](C)CC#CC[N@@H+](C)CC=C 671243616 486745385 /nfs/dbraw/zinc/74/53/85/486745385.db2.gz VCVFJECGBUOMCF-UHFFFAOYSA-N 2 1 192.306 1.225 10 30 ADEEMP CCC[NH+](C)CC#CC[N@H+](C)CCC 671240581 486745445 /nfs/dbraw/zinc/74/54/45/486745445.db2.gz YWHRYFKRRZONQG-UHFFFAOYSA-N 2 1 196.338 1.673 10 30 ADEEMP C=CC[NH+]1CC[C@@H](C[N@@H+](C)CCC)C1 673914843 486781013 /nfs/dbraw/zinc/78/10/13/486781013.db2.gz DKISXNYNDPTQSS-LBPRGKRZSA-N 2 1 196.338 1.836 10 30 ADEEMP C=CC[NH+]1CC[C@@H](C[N@H+](C)CCC)C1 673914843 486781020 /nfs/dbraw/zinc/78/10/20/486781020.db2.gz DKISXNYNDPTQSS-LBPRGKRZSA-N 2 1 196.338 1.836 10 30 ADEEMP C=CC[N@H+]1CC[C@@H](C[NH+](C)CCC)C1 673914843 486781021 /nfs/dbraw/zinc/78/10/21/486781021.db2.gz DKISXNYNDPTQSS-LBPRGKRZSA-N 2 1 196.338 1.836 10 30 ADEEMP C=CC[N@@H+]1CC[C@@H](C[NH+](C)CCC)C1 673914843 486781027 /nfs/dbraw/zinc/78/10/27/486781027.db2.gz DKISXNYNDPTQSS-LBPRGKRZSA-N 2 1 196.338 1.836 10 30 ADEEMP C=CC[NH+]1CC[C@H](C[N@@H+](C)CCC)C1 673914842 486781231 /nfs/dbraw/zinc/78/12/31/486781231.db2.gz DKISXNYNDPTQSS-GFCCVEGCSA-N 2 1 196.338 1.836 10 30 ADEEMP C=CC[NH+]1CC[C@H](C[N@H+](C)CCC)C1 673914842 486781236 /nfs/dbraw/zinc/78/12/36/486781236.db2.gz DKISXNYNDPTQSS-GFCCVEGCSA-N 2 1 196.338 1.836 10 30 ADEEMP C=CC[N@H+]1CC[C@H](C[NH+](C)CCC)C1 673914842 486781243 /nfs/dbraw/zinc/78/12/43/486781243.db2.gz DKISXNYNDPTQSS-GFCCVEGCSA-N 2 1 196.338 1.836 10 30 ADEEMP C=CC[N@@H+]1CC[C@H](C[NH+](C)CCC)C1 673914842 486781249 /nfs/dbraw/zinc/78/12/49/486781249.db2.gz DKISXNYNDPTQSS-GFCCVEGCSA-N 2 1 196.338 1.836 10 30 ADEEMP C=CCCC[NH2+]C1CC[NH+](C)CC1 70591575 486785762 /nfs/dbraw/zinc/78/57/62/486785762.db2.gz JQNLMCRSJNAGNA-UHFFFAOYSA-N 2 1 182.311 1.636 10 30 ADEEMP C=CC[NH+](C)[C@H]1CC[N@H+](CC)C[C@H]1C 674305924 486793170 /nfs/dbraw/zinc/79/31/70/486793170.db2.gz TUPDWDOPFBTZIN-NEPJUHHUSA-N 2 1 196.338 1.835 10 30 ADEEMP C=CC[NH+](C)[C@@H]1CC[N@H+](CC)C[C@@H]1C 674305925 486793596 /nfs/dbraw/zinc/79/35/96/486793596.db2.gz TUPDWDOPFBTZIN-NWDGAFQWSA-N 2 1 196.338 1.835 10 30 ADEEMP C=CC[NH+](C)[C@@H]1CC[N@H+](CC)C[C@H]1C 674305927 486793988 /nfs/dbraw/zinc/79/39/88/486793988.db2.gz TUPDWDOPFBTZIN-VXGBXAGGSA-N 2 1 196.338 1.835 10 30 ADEEMP C=CC[NH+](C)[C@H]1CC[N@H+](CC)C[C@@H]1C 674305926 486794084 /nfs/dbraw/zinc/79/40/84/486794084.db2.gz TUPDWDOPFBTZIN-RYUDHWBXSA-N 2 1 196.338 1.835 10 30 ADEEMP C=CCCC[N@H+](C)CCC[NH2+]C 87472760 486897652 /nfs/dbraw/zinc/89/76/52/486897652.db2.gz HQDQORYEMROXKO-UHFFFAOYSA-N 2 1 170.300 1.494 10 30 ADEEMP C=C(CC)C[NH+]1CCC([NH+](C)C)CC1 678623660 486940607 /nfs/dbraw/zinc/94/06/07/486940607.db2.gz SDHXOMPCPYTEQM-UHFFFAOYSA-N 2 1 196.338 1.979 10 30 ADEEMP C=C(C)C[N@@H+](C)CC[C@@H]1CCC[NH+]1C 679217518 486953155 /nfs/dbraw/zinc/95/31/55/486953155.db2.gz GTZNUOWBLYKFRU-LBPRGKRZSA-N 2 1 196.338 1.979 10 30 ADEEMP C=C(C)C[NH+](C)CC[C@@H]1CCC[N@@H+]1C 679217518 486953158 /nfs/dbraw/zinc/95/31/58/486953158.db2.gz GTZNUOWBLYKFRU-LBPRGKRZSA-N 2 1 196.338 1.979 10 30 ADEEMP C=C(C)C[NH+](C)CC[C@@H]1CCC[N@H+]1C 679217518 486953161 /nfs/dbraw/zinc/95/31/61/486953161.db2.gz GTZNUOWBLYKFRU-LBPRGKRZSA-N 2 1 196.338 1.979 10 30 ADEEMP C=C(C)C[N@@H+](C)CC[C@H]1CCC[NH+]1C 679217516 486953505 /nfs/dbraw/zinc/95/35/05/486953505.db2.gz GTZNUOWBLYKFRU-GFCCVEGCSA-N 2 1 196.338 1.979 10 30 ADEEMP C=C(C)C[NH+](C)CC[C@H]1CCC[N@@H+]1C 679217516 486953508 /nfs/dbraw/zinc/95/35/08/486953508.db2.gz GTZNUOWBLYKFRU-GFCCVEGCSA-N 2 1 196.338 1.979 10 30 ADEEMP C=C(C)C[NH+](C)CC[C@H]1CCC[N@H+]1C 679217516 486953511 /nfs/dbraw/zinc/95/35/11/486953511.db2.gz GTZNUOWBLYKFRU-GFCCVEGCSA-N 2 1 196.338 1.979 10 30 ADEEMP C=CCC[N@@H+]1CC[C@H]([C@H](C)[NH3+])C1 156915263 486963257 /nfs/dbraw/zinc/96/32/57/486963257.db2.gz CEKNBHWAPGEJFC-UWVGGRQHSA-N 2 1 168.284 1.232 10 30 ADEEMP C=CCC[N@@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 156915101 486963801 /nfs/dbraw/zinc/96/38/01/486963801.db2.gz CEKNBHWAPGEJFC-NXEZZACHSA-N 2 1 168.284 1.232 10 30 ADEEMP C=CCC[N@@H+]1CC[C@@H]([C@H](C)[NH3+])C1 156914959 486964116 /nfs/dbraw/zinc/96/41/16/486964116.db2.gz CEKNBHWAPGEJFC-VHSXEESVSA-N 2 1 168.284 1.232 10 30 ADEEMP C=CCC[N@@H+]1CC[C@H]([C@@H](C)[NH3+])C1 156915408 486964233 /nfs/dbraw/zinc/96/42/33/486964233.db2.gz CEKNBHWAPGEJFC-ZJUUUORDSA-N 2 1 168.284 1.232 10 30 ADEEMP C=CCCC[N@H+](C)C[C@H]1CC[NH2+]C1 158593143 486970585 /nfs/dbraw/zinc/97/05/85/486970585.db2.gz ZDCCFPAUWAPSBV-NSHDSACASA-N 2 1 182.311 1.494 10 30 ADEEMP C=CCCC[N@H+](C)C[C@@H]1CCC[NH2+]C1 158592708 486970749 /nfs/dbraw/zinc/97/07/49/486970749.db2.gz WDBVGECGWBYAFJ-GFCCVEGCSA-N 2 1 196.338 1.884 10 30 ADEEMP C=CCCC[N@H+](C)C[C@@H]1CC[NH2+]C1 158593012 486970770 /nfs/dbraw/zinc/97/07/70/486970770.db2.gz ZDCCFPAUWAPSBV-LLVKDONJSA-N 2 1 182.311 1.494 10 30 ADEEMP C=CCCC[N@H+](C)C[C@H]1CCC[NH2+]C1 158592862 486970786 /nfs/dbraw/zinc/97/07/86/486970786.db2.gz WDBVGECGWBYAFJ-LBPRGKRZSA-N 2 1 196.338 1.884 10 30 ADEEMP 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/nfs/dbraw/zinc/03/12/28/487031228.db2.gz AFQWEPJTCNOVBN-NSHDSACASA-N 2 1 182.311 1.589 10 30 ADEEMP C=CC[NH+](C)CC[C@@H]1CCC[N@@H+]1C 681695347 487031232 /nfs/dbraw/zinc/03/12/32/487031232.db2.gz AFQWEPJTCNOVBN-NSHDSACASA-N 2 1 182.311 1.589 10 30 ADEEMP C=CC[NH+](C)CC[C@@H]1CCC[N@H+]1C 681695347 487031234 /nfs/dbraw/zinc/03/12/34/487031234.db2.gz AFQWEPJTCNOVBN-NSHDSACASA-N 2 1 182.311 1.589 10 30 ADEEMP C=CC[NH+](C)C/C=C\C[N@@H+](C)CC=C 681695384 487031324 /nfs/dbraw/zinc/03/13/24/487031324.db2.gz BKBNPRDHCZRXCA-FPLPWBNLSA-N 2 1 194.322 1.778 10 30 ADEEMP C=CC[NH+](C)C/C=C/C[N@@H+](C)CC=C 681695383 487031370 /nfs/dbraw/zinc/03/13/70/487031370.db2.gz BKBNPRDHCZRXCA-BQYQJAHWSA-N 2 1 194.322 1.778 10 30 ADEEMP C=CC[N@H+](C)CCn1cc[nH+]c1C 681696449 487032860 /nfs/dbraw/zinc/03/28/60/487032860.db2.gz ARSOJVKBKDNOQB-UHFFFAOYSA-N 2 1 179.267 1.309 10 30 ADEEMP C=CC[N@@H+](C)CCn1cc[nH+]c1C 681696449 487032865 /nfs/dbraw/zinc/03/28/65/487032865.db2.gz ARSOJVKBKDNOQB-UHFFFAOYSA-N 2 1 179.267 1.309 10 30 ADEEMP C=CCC[N@@H+](C)CCn1cc[nH+]c1C 682434904 487059014 /nfs/dbraw/zinc/05/90/14/487059014.db2.gz BXENDSGPXYGFNL-UHFFFAOYSA-N 2 1 193.294 1.699 10 30 ADEEMP C=CCC[N@H+](C)CCn1cc[nH+]c1C 682434904 487059019 /nfs/dbraw/zinc/05/90/19/487059019.db2.gz BXENDSGPXYGFNL-UHFFFAOYSA-N 2 1 193.294 1.699 10 30 ADEEMP C=CCC[N@H+](C)[C@H]1CCC[NH2+]CC1 231671079 487078096 /nfs/dbraw/zinc/07/80/96/487078096.db2.gz DLANNHFHKVMWNE-NSHDSACASA-N 2 1 182.311 1.636 10 30 ADEEMP C=CCC[N@H+](C)[C@@H]1CCC[NH2+]CC1 231671076 487078441 /nfs/dbraw/zinc/07/84/41/487078441.db2.gz DLANNHFHKVMWNE-LLVKDONJSA-N 2 1 182.311 1.636 10 30 ADEEMP C=CCCC[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235361019 487103711 /nfs/dbraw/zinc/10/37/11/487103711.db2.gz INJKTLLTBPLRLX-ZJUUUORDSA-N 2 1 168.284 1.232 10 30 ADEEMP C=CCC[C@H](C)[NH2+][C@H]1C[NH2+]CC[C@@H]1C 666860598 487343094 /nfs/dbraw/zinc/34/30/94/487343094.db2.gz OGVGKYHQBSCPRH-SRVKXCTJSA-N 2 1 196.338 1.929 10 30 ADEEMP C=CCC[C@H](C)[NH2+][C@@H]1C[NH2+]CC[C@@H]1C 666860597 487343149 /nfs/dbraw/zinc/34/31/49/487343149.db2.gz OGVGKYHQBSCPRH-SDDRHHMPSA-N 2 1 196.338 1.929 10 30 ADEEMP C=CCC[C@H](C)[NH2+][C@H]1C[NH2+]CC[C@H]1C 666860599 487343167 /nfs/dbraw/zinc/34/31/67/487343167.db2.gz OGVGKYHQBSCPRH-WOPDTQHZSA-N 2 1 196.338 1.929 10 30 ADEEMP C=CCC[C@H](C)[NH2+][C@H](C)C[NH3+] 666867794 487343222 /nfs/dbraw/zinc/34/32/22/487343222.db2.gz DOTCONMSDRDFCC-DTWKUNHWSA-N 2 1 156.273 1.278 10 30 ADEEMP C=CCC[C@H](C)[NH2+][C@@H]1C[NH2+]CC[C@H]1C 666860596 487343280 /nfs/dbraw/zinc/34/32/80/487343280.db2.gz OGVGKYHQBSCPRH-GRYCIOLGSA-N 2 1 196.338 1.929 10 30 ADEEMP C=CCC[C@@H](C)[NH2+][C@H](C)C[NH3+] 666867795 487343356 /nfs/dbraw/zinc/34/33/56/487343356.db2.gz DOTCONMSDRDFCC-RKDXNWHRSA-N 2 1 156.273 1.278 10 30 ADEEMP C=CCC[N@H+]1CC[C@H]2CC[C@@]21C[NH3+] 903854066 582628993 /nfs/dbraw/zinc/62/89/93/582628993.db2.gz IRWAAQUEARWMHP-GHMZBOCLSA-N 2 1 180.295 1.376 10 30 ADEEMP C=CC[NH2+][C@H]1CC[NH2+]C12CCCC2 903483130 582625383 /nfs/dbraw/zinc/62/53/83/582625383.db2.gz DWNWDPZQOWMJFE-JTQLQIEISA-N 2 1 180.295 1.437 10 30 ADEEMP C=CC[NH2+][C@@H]1CC[NH2+]C12CCCC2 903483131 582625705 /nfs/dbraw/zinc/62/57/05/582625705.db2.gz DWNWDPZQOWMJFE-SNVBAGLBSA-N 2 1 180.295 1.437 10 30 ADEEMP C=CC[N@H+](C)C[C@H]1CCCC[NH2+]C1 903746082 582627718 /nfs/dbraw/zinc/62/77/18/582627718.db2.gz DPZAOFKDUMTCRC-NSHDSACASA-N 2 1 182.311 1.494 10 30 ADEEMP C=CC[N@H+](C)C[C@@H]1CCCC[NH2+]C1 903746081 582627813 /nfs/dbraw/zinc/62/78/13/582627813.db2.gz DPZAOFKDUMTCRC-LLVKDONJSA-N 2 1 182.311 1.494 10 30 ADEEMP C=CCCC[N@@H+](CC)CCC[NH2+]C 903849885 582628135 /nfs/dbraw/zinc/62/81/35/582628135.db2.gz IYXOLAPWBMQMMG-UHFFFAOYSA-N 2 1 184.327 1.884 10 30 ADEEMP C=CCCC[N@H+](CC)C[C@H]1CC[NH2+]C1 903850253 582628253 /nfs/dbraw/zinc/62/82/53/582628253.db2.gz NCCROSUSXBEBKQ-LBPRGKRZSA-N 2 1 196.338 1.884 10 30 ADEEMP C=CCC[N@H+]1CC[C@@H]2CC[C@@]21C[NH3+] 903854069 582628491 /nfs/dbraw/zinc/62/84/91/582628491.db2.gz IRWAAQUEARWMHP-WDEREUQCSA-N 2 1 180.295 1.376 10 30 ADEEMP C=CCC[N@@H+]1CC[C@@H]2CC[C@@]21C[NH3+] 903854069 582628494 /nfs/dbraw/zinc/62/84/94/582628494.db2.gz IRWAAQUEARWMHP-WDEREUQCSA-N 2 1 180.295 1.376 10 30 ADEEMP C=CCCC[N@H+]1CCC[C@]12CC[NH2+]C2 903865444 582628516 /nfs/dbraw/zinc/62/85/16/582628516.db2.gz QKTNHYBKPJESKX-GFCCVEGCSA-N 2 1 194.322 1.781 10 30 ADEEMP C=CCCC[N@H+]1CCC[C@@]12CC[NH2+]C2 903865452 582628658 /nfs/dbraw/zinc/62/86/58/582628658.db2.gz QKTNHYBKPJESKX-LBPRGKRZSA-N 2 1 194.322 1.781 10 30 ADEEMP C=CCC[N@@H+]1CC[C@H]2CC[C@@]21C[NH3+] 903854066 582628994 /nfs/dbraw/zinc/62/89/94/582628994.db2.gz IRWAAQUEARWMHP-GHMZBOCLSA-N 2 1 180.295 1.376 10 30 ADEEMP C=CCC[N@H+]1CC[C@@H]2CC[C@]21C[NH3+] 903854068 582629016 /nfs/dbraw/zinc/62/90/16/582629016.db2.gz IRWAAQUEARWMHP-QWRGUYRKSA-N 2 1 180.295 1.376 10 30 ADEEMP C=CCC[N@@H+]1CC[C@@H]2CC[C@]21C[NH3+] 903854068 582629017 /nfs/dbraw/zinc/62/90/17/582629017.db2.gz IRWAAQUEARWMHP-QWRGUYRKSA-N 2 1 180.295 1.376 10 30 ADEEMP C=CCC[N@H+]1CC[C@H]2CC[C@]21C[NH3+] 903854067 582629061 /nfs/dbraw/zinc/62/90/61/582629061.db2.gz IRWAAQUEARWMHP-MNOVXSKESA-N 2 1 180.295 1.376 10 30 ADEEMP C=CCC[N@@H+]1CC[C@H]2CC[C@]21C[NH3+] 903854067 582629062 /nfs/dbraw/zinc/62/90/62/582629062.db2.gz IRWAAQUEARWMHP-MNOVXSKESA-N 2 1 180.295 1.376 10 30 ADEEMP C=CCCC[N@H+](CC)C[C@@H]1CC[NH2+]C1 903850252 582629186 /nfs/dbraw/zinc/62/91/86/582629186.db2.gz NCCROSUSXBEBKQ-GFCCVEGCSA-N 2 1 196.338 1.884 10 30 ADEEMP C=C[C@@H]1CCCC[N@@H+]1C[C@H]1C[C@@H]([NH3+])C1 904345305 582634646 /nfs/dbraw/zinc/63/46/46/582634646.db2.gz CTDZGMTXNFGRIJ-GRYCIOLGSA-N 2 1 194.322 1.764 10 30 ADEEMP C=C[C@H]1CCCC[N@@H+]1C[C@H]1C[C@@H]([NH3+])C1 904345312 582635219 /nfs/dbraw/zinc/63/52/19/582635219.db2.gz CTDZGMTXNFGRIJ-TUAOUCFPSA-N 2 1 194.322 1.764 10 30 ADEEMP C=CC(C)(C)[NH2+]CC12CC(C[NH2+]1)C2 904473824 582639273 /nfs/dbraw/zinc/63/92/73/582639273.db2.gz ULNXRPBPYRNTCY-UHFFFAOYSA-N 2 1 180.295 1.293 10 30 ADEEMP C=CCCCCC[N@H+](C)CCN 231360855 582672970 /nfs/dbraw/zinc/67/29/70/582672970.db2.gz YGDJLVSCNSWORE-UHFFFAOYSA-N 2 1 170.300 1.623 10 30 ADEEMP C=CCCCCC[N@H+](C)CC[NH3+] 231360855 582672976 /nfs/dbraw/zinc/67/29/76/582672976.db2.gz YGDJLVSCNSWORE-UHFFFAOYSA-N 2 1 170.300 1.623 10 30 ADEEMP C=CCCCCC[N@@H+](C)CC[NH3+] 231360855 582672980 /nfs/dbraw/zinc/67/29/80/582672980.db2.gz YGDJLVSCNSWORE-UHFFFAOYSA-N 2 1 170.300 1.623 10 30 ADEEMP C#CC[NH+]1CCC(c2[nH]cc[nH+]2)CC1 745984855 582744207 /nfs/dbraw/zinc/74/42/07/582744207.db2.gz UOIFJVPUVZYREE-UHFFFAOYSA-N 2 1 189.262 1.222 10 30 ADEEMP C#CC[N@@H+](C)CCCn1ccnc1C 749571216 582754579 /nfs/dbraw/zinc/75/45/79/582754579.db2.gz HVJHRTNYILEWNP-UHFFFAOYSA-N 2 1 191.278 1.147 10 30 ADEEMP C#CC[N@@H+](C)CCCn1cc[nH+]c1C 749571216 582754584 /nfs/dbraw/zinc/75/45/84/582754584.db2.gz HVJHRTNYILEWNP-UHFFFAOYSA-N 2 1 191.278 1.147 10 30 ADEEMP C#CC[NH+](C)[C@@H]1CC[N@H+](CC)C[C@@H]1C 750826810 582758952 /nfs/dbraw/zinc/75/89/52/582758952.db2.gz PRRQOTIUJDBACI-NWDGAFQWSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[NH+](C)[C@@H]1CC[N@@H+](CC)C[C@@H]1C 750826810 582758948 /nfs/dbraw/zinc/75/89/48/582758948.db2.gz PRRQOTIUJDBACI-NWDGAFQWSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[N@@H+](C)[C@@H]1CC[NH+](CC)C[C@@H]1C 750826810 582758957 /nfs/dbraw/zinc/75/89/57/582758957.db2.gz PRRQOTIUJDBACI-NWDGAFQWSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[N@H+](C)[C@@H]1CC[NH+](CC)C[C@@H]1C 750826810 582758960 /nfs/dbraw/zinc/75/89/60/582758960.db2.gz PRRQOTIUJDBACI-NWDGAFQWSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[NH+](C)[C@H]1CC[N@@H+](CC)C[C@H]1C 750826806 582759111 /nfs/dbraw/zinc/75/91/11/582759111.db2.gz PRRQOTIUJDBACI-NEPJUHHUSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[NH+](C)[C@H]1CC[N@H+](CC)C[C@H]1C 750826806 582759113 /nfs/dbraw/zinc/75/91/13/582759113.db2.gz PRRQOTIUJDBACI-NEPJUHHUSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[N@@H+](C)[C@H]1CC[NH+](CC)C[C@H]1C 750826806 582759114 /nfs/dbraw/zinc/75/91/14/582759114.db2.gz PRRQOTIUJDBACI-NEPJUHHUSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[N@H+](C)[C@H]1CC[NH+](CC)C[C@H]1C 750826806 582759116 /nfs/dbraw/zinc/75/91/16/582759116.db2.gz PRRQOTIUJDBACI-NEPJUHHUSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[NH+](C)[C@H]1CC[N@@H+](CC)C[C@@H]1C 750826811 582759200 /nfs/dbraw/zinc/75/92/00/582759200.db2.gz PRRQOTIUJDBACI-RYUDHWBXSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[NH+](C)[C@H]1CC[N@H+](CC)C[C@@H]1C 750826811 582759203 /nfs/dbraw/zinc/75/92/03/582759203.db2.gz PRRQOTIUJDBACI-RYUDHWBXSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[N@@H+](C)[C@H]1CC[NH+](CC)C[C@@H]1C 750826811 582759204 /nfs/dbraw/zinc/75/92/04/582759204.db2.gz PRRQOTIUJDBACI-RYUDHWBXSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[N@H+](C)[C@H]1CC[NH+](CC)C[C@@H]1C 750826811 582759207 /nfs/dbraw/zinc/75/92/07/582759207.db2.gz PRRQOTIUJDBACI-RYUDHWBXSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[NH+](C)[C@@H]1CC[N@@H+](CC)C[C@H]1C 750826812 582759649 /nfs/dbraw/zinc/75/96/49/582759649.db2.gz PRRQOTIUJDBACI-VXGBXAGGSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[NH+](C)[C@@H]1CC[N@H+](CC)C[C@H]1C 750826812 582759652 /nfs/dbraw/zinc/75/96/52/582759652.db2.gz PRRQOTIUJDBACI-VXGBXAGGSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[N@@H+](C)[C@@H]1CC[NH+](CC)C[C@H]1C 750826812 582759654 /nfs/dbraw/zinc/75/96/54/582759654.db2.gz PRRQOTIUJDBACI-VXGBXAGGSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[N@H+](C)[C@@H]1CC[NH+](CC)C[C@H]1C 750826812 582759657 /nfs/dbraw/zinc/75/96/57/582759657.db2.gz PRRQOTIUJDBACI-VXGBXAGGSA-N 2 1 194.322 1.282 10 30 ADEEMP C#CC[N@H+](CC)CCn1cc[nH+]c1C 766245691 582827583 /nfs/dbraw/zinc/82/75/83/582827583.db2.gz CATMHVJSFPQDEA-UHFFFAOYSA-N 2 1 191.278 1.147 10 30 ADEEMP C#CC[N@@H+](CC)CCn1cc[nH+]c1C 766245691 582827588 /nfs/dbraw/zinc/82/75/88/582827588.db2.gz CATMHVJSFPQDEA-UHFFFAOYSA-N 2 1 191.278 1.147 10 30 ADEEMP C=CCC[C@H](C)[NH2+][C@@H](C)C[NH3+] 841065519 583111936 /nfs/dbraw/zinc/11/19/36/583111936.db2.gz DOTCONMSDRDFCC-IUCAKERBSA-N 2 1 156.273 1.278 10 30 ADEEMP C=CCC[C@@H](C)[NH2+][C@@H](C)C[NH3+] 841065516 583112643 /nfs/dbraw/zinc/11/26/43/583112643.db2.gz DOTCONMSDRDFCC-BDAKNGLRSA-N 2 1 156.273 1.278 10 30 ADEEMP C#C[C@@H](C)[NH2+][C@H]1CC[N@H+](C)C(C)(C)C1 862363190 583297549 /nfs/dbraw/zinc/29/75/49/583297549.db2.gz LPSWCMARTOOVRQ-MNOVXSKESA-N 2 1 194.322 1.471 10 30 ADEEMP C#C[C@@H](C)[NH2+][C@H]1CC[N@@H+](C)C(C)(C)C1 862363190 583297551 /nfs/dbraw/zinc/29/75/51/583297551.db2.gz LPSWCMARTOOVRQ-MNOVXSKESA-N 2 1 194.322 1.471 10 30 ADEEMP C#C[C@H](C)[NH2+][C@@H]1CC[N@H+](C)C(C)(C)C1 862363192 583297613 /nfs/dbraw/zinc/29/76/13/583297613.db2.gz LPSWCMARTOOVRQ-WDEREUQCSA-N 2 1 194.322 1.471 10 30 ADEEMP C#C[C@H](C)[NH2+][C@@H]1CC[N@@H+](C)C(C)(C)C1 862363192 583297617 /nfs/dbraw/zinc/29/76/17/583297617.db2.gz LPSWCMARTOOVRQ-WDEREUQCSA-N 2 1 194.322 1.471 10 30 ADEEMP C#C[C@H](C)[NH2+][C@H]1CC[N@H+](C)C(C)(C)C1 862363191 583298273 /nfs/dbraw/zinc/29/82/73/583298273.db2.gz LPSWCMARTOOVRQ-QWRGUYRKSA-N 2 1 194.322 1.471 10 30 ADEEMP C#C[C@H](C)[NH2+][C@H]1CC[N@@H+](C)C(C)(C)C1 862363191 583298275 /nfs/dbraw/zinc/29/82/75/583298275.db2.gz LPSWCMARTOOVRQ-QWRGUYRKSA-N 2 1 194.322 1.471 10 30 ADEEMP C#C[C@@H](C)[NH2+][C@@H]1CC[N@H+](C)C(C)(C)C1 862363189 583298358 /nfs/dbraw/zinc/29/83/58/583298358.db2.gz LPSWCMARTOOVRQ-GHMZBOCLSA-N 2 1 194.322 1.471 10 30 ADEEMP C#C[C@@H](C)[NH2+][C@@H]1CC[N@@H+](C)C(C)(C)C1 862363189 583298361 /nfs/dbraw/zinc/29/83/61/583298361.db2.gz LPSWCMARTOOVRQ-GHMZBOCLSA-N 2 1 194.322 1.471 10 30 ADEEMP C[C@@H]1CC(=[NH+]n2cccn2)CC[N@@H+]1C 863164360 583306299 /nfs/dbraw/zinc/30/62/99/583306299.db2.gz HSJOIBZXIZFYEO-SECBINFHSA-N 2 1 192.266 1.201 10 30 ADEEMP C[C@@H]1CC(=[NH+]n2cccn2)CC[N@H+]1C 863164360 583306300 /nfs/dbraw/zinc/30/63/00/583306300.db2.gz HSJOIBZXIZFYEO-SECBINFHSA-N 2 1 192.266 1.201 10 30 ADEEMP C[C@H]1CC(=[NH+]n2cccn2)CC[N@@H+]1C 863164361 583306591 /nfs/dbraw/zinc/30/65/91/583306591.db2.gz HSJOIBZXIZFYEO-VIFPVBQESA-N 2 1 192.266 1.201 10 30 ADEEMP C[C@H]1CC(=[NH+]n2cccn2)CC[N@H+]1C 863164361 583306593 /nfs/dbraw/zinc/30/65/93/583306593.db2.gz HSJOIBZXIZFYEO-VIFPVBQESA-N 2 1 192.266 1.201 10 30 ADEEMP C[N@@H+]1CCCC(=[NH+]n2cccn2)CC1 863164634 583306605 /nfs/dbraw/zinc/30/66/05/583306605.db2.gz QHSXOLANULFKEE-UHFFFAOYSA-N 2 1 192.266 1.203 10 30 ADEEMP C[N@H+]1CCCC(=[NH+]n2cccn2)CC1 863164634 583306606 /nfs/dbraw/zinc/30/66/06/583306606.db2.gz QHSXOLANULFKEE-UHFFFAOYSA-N 2 1 192.266 1.203 10 30 ADEEMP C=CCC[N@@H+]1CCC[C@H]2[NH2+]CC[C@H]21 866722679 583332147 /nfs/dbraw/zinc/33/21/47/583332147.db2.gz BCQWUQNQWCRFNV-GHMZBOCLSA-N 2 1 180.295 1.389 10 30 ADEEMP C=CCC[N@H+]1CCC[C@H]2[NH2+]CC[C@H]21 866722679 583332148 /nfs/dbraw/zinc/33/21/48/583332148.db2.gz BCQWUQNQWCRFNV-GHMZBOCLSA-N 2 1 180.295 1.389 10 30 ADEEMP C=CCCC[N@@H+]1CCC[C@@H]2[NH2+]CC[C@H]21 866722835 583332253 /nfs/dbraw/zinc/33/22/53/583332253.db2.gz BUZSVFSYASQTSG-NWDGAFQWSA-N 2 1 194.322 1.779 10 30 ADEEMP C=CCCC[N@H+]1CCC[C@@H]2[NH2+]CC[C@H]21 866722835 583332255 /nfs/dbraw/zinc/33/22/55/583332255.db2.gz BUZSVFSYASQTSG-NWDGAFQWSA-N 2 1 194.322 1.779 10 30 ADEEMP C=CCC[N@@H+]1CCC[C@H]2[NH2+]CC[C@@H]21 866722680 583332262 /nfs/dbraw/zinc/33/22/62/583332262.db2.gz BCQWUQNQWCRFNV-MNOVXSKESA-N 2 1 180.295 1.389 10 30 ADEEMP C=CCC[N@H+]1CCC[C@H]2[NH2+]CC[C@@H]21 866722680 583332264 /nfs/dbraw/zinc/33/22/64/583332264.db2.gz BCQWUQNQWCRFNV-MNOVXSKESA-N 2 1 180.295 1.389 10 30 ADEEMP C=CC[N@@H+]1CC[C@@](C[NH3+])(C(C)(C)C)C1 866705045 583332468 /nfs/dbraw/zinc/33/24/68/583332468.db2.gz ZNEOFOSOWRJLSO-LBPRGKRZSA-N 2 1 196.338 1.869 10 30 ADEEMP C=CCCC[N@@H+]1CCC[C@H]2[NH2+]CC[C@@H]21 866722833 583332530 /nfs/dbraw/zinc/33/25/30/583332530.db2.gz BUZSVFSYASQTSG-NEPJUHHUSA-N 2 1 194.322 1.779 10 30 ADEEMP C=CCCC[N@H+]1CCC[C@H]2[NH2+]CC[C@@H]21 866722833 583332533 /nfs/dbraw/zinc/33/25/33/583332533.db2.gz BUZSVFSYASQTSG-NEPJUHHUSA-N 2 1 194.322 1.779 10 30 ADEEMP C=CC[N@@H+]1CC[C@](C[NH3+])(C(C)(C)C)C1 866705044 583332634 /nfs/dbraw/zinc/33/26/34/583332634.db2.gz ZNEOFOSOWRJLSO-GFCCVEGCSA-N 2 1 196.338 1.869 10 30 ADEEMP C=CCCC[N@@H+]1CCC[C@H]2[NH2+]CC[C@H]21 866722838 583332667 /nfs/dbraw/zinc/33/26/67/583332667.db2.gz BUZSVFSYASQTSG-VXGBXAGGSA-N 2 1 194.322 1.779 10 30 ADEEMP C=CCCC[N@H+]1CCC[C@H]2[NH2+]CC[C@H]21 866722838 583332671 /nfs/dbraw/zinc/33/26/71/583332671.db2.gz BUZSVFSYASQTSG-VXGBXAGGSA-N 2 1 194.322 1.779 10 30 ADEEMP C=CCC[N@@H+]1CCC[C@@H]2[NH2+]CC[C@@H]21 866722681 583332678 /nfs/dbraw/zinc/33/26/78/583332678.db2.gz BCQWUQNQWCRFNV-QWRGUYRKSA-N 2 1 180.295 1.389 10 30 ADEEMP C=CCC[N@H+]1CCC[C@@H]2[NH2+]CC[C@@H]21 866722681 583332682 /nfs/dbraw/zinc/33/26/82/583332682.db2.gz BCQWUQNQWCRFNV-QWRGUYRKSA-N 2 1 180.295 1.389 10 30 ADEEMP C=CCCC[N@@H+]1CCC[C@@H]2[NH2+]CC[C@@H]21 866722837 583332959 /nfs/dbraw/zinc/33/29/59/583332959.db2.gz BUZSVFSYASQTSG-RYUDHWBXSA-N 2 1 194.322 1.779 10 30 ADEEMP C=CCCC[N@H+]1CCC[C@@H]2[NH2+]CC[C@@H]21 866722837 583332962 /nfs/dbraw/zinc/33/29/62/583332962.db2.gz BUZSVFSYASQTSG-RYUDHWBXSA-N 2 1 194.322 1.779 10 30 ADEEMP 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C=CC[C@H](C)[N@H+]1C[C@H]2CCC[C@@]2([NH3+])C1 883437282 583467541 /nfs/dbraw/zinc/46/75/41/583467541.db2.gz OAUDVAUIDBHJHI-QJPTWQEYSA-N 2 1 194.322 1.764 10 30 ADEEMP C=CCCC[N@@H+](C)[C@H](C)C[NH2+]C 136036208 583487648 /nfs/dbraw/zinc/48/76/48/583487648.db2.gz JPQYCLFQPLDBIQ-SNVBAGLBSA-N 2 1 170.300 1.492 10 30 ADEEMP C=CCCC[N@H+](C)[C@H](C)C[NH2+]C 136036208 583487650 /nfs/dbraw/zinc/48/76/50/583487650.db2.gz JPQYCLFQPLDBIQ-SNVBAGLBSA-N 2 1 170.300 1.492 10 30 ADEEMP C=CCCC[N@@H+](C)[C@@H](C)C[NH2+]C 136036177 583488085 /nfs/dbraw/zinc/48/80/85/583488085.db2.gz JPQYCLFQPLDBIQ-JTQLQIEISA-N 2 1 170.300 1.492 10 30 ADEEMP C=CCCC[N@H+](C)[C@@H](C)C[NH2+]C 136036177 583488087 /nfs/dbraw/zinc/48/80/87/583488087.db2.gz JPQYCLFQPLDBIQ-JTQLQIEISA-N 2 1 170.300 1.492 10 30 ADEEMP C=CC[N@@H+]1CC[NH2+]CCC1(C)C 218762503 583493460 /nfs/dbraw/zinc/49/34/60/583493460.db2.gz LITNAZFIMJELRJ-UHFFFAOYSA-N 2 1 168.284 1.246 10 30 ADEEMP C=CCCC[N@@H+](C)CCCC[NH3+] 220270159 583499978 /nfs/dbraw/zinc/49/99/78/583499978.db2.gz ZKOKLNKVTGBOKM-UHFFFAOYSA-N 2 1 170.300 1.623 10 30 ADEEMP C=CCCC[N@@H+](C)C[C@H](C)[NH2+]C 220263801 583500183 /nfs/dbraw/zinc/50/01/83/583500183.db2.gz HKDAIOIEGQFVKQ-JTQLQIEISA-N 2 1 170.300 1.492 10 30 ADEEMP C=CCCC[N@H+](C)C[C@H](C)[NH2+]C 220263801 583500186 /nfs/dbraw/zinc/50/01/86/583500186.db2.gz HKDAIOIEGQFVKQ-JTQLQIEISA-N 2 1 170.300 1.492 10 30 ADEEMP C=CCCC[N@@H+](C)C[C@@H](C)[NH2+]C 220263726 583500192 /nfs/dbraw/zinc/50/01/92/583500192.db2.gz HKDAIOIEGQFVKQ-SNVBAGLBSA-N 2 1 170.300 1.492 10 30 ADEEMP C=CCCC[N@H+](C)C[C@@H](C)[NH2+]C 220263726 583500195 /nfs/dbraw/zinc/50/01/95/583500195.db2.gz HKDAIOIEGQFVKQ-SNVBAGLBSA-N 2 1 170.300 1.492 10 30 ADEEMP C=CCCC[N@H+](C)CC[C@@H](C)[NH3+] 220264781 583500388 /nfs/dbraw/zinc/50/03/88/583500388.db2.gz RWBVRUBBSWOSHH-SNVBAGLBSA-N 2 1 170.300 1.622 10 30 ADEEMP C=CCCC[N@H+](C)CC[C@H](C)[NH3+] 220264857 583500566 /nfs/dbraw/zinc/50/05/66/583500566.db2.gz RWBVRUBBSWOSHH-JTQLQIEISA-N 2 1 170.300 1.622 10 30 ADEEMP C=CC[N@H+]1CCCC[C@]2(CC[NH2+]C2)C1 886865687 583503754 /nfs/dbraw/zinc/50/37/54/583503754.db2.gz RMAJHQDXFXBWPW-GFCCVEGCSA-N 2 1 194.322 1.638 10 30 ADEEMP C=CC[N@H+]1CCCC[C@@]2(CC[NH2+]C2)C1 886865688 583504442 /nfs/dbraw/zinc/50/44/42/583504442.db2.gz RMAJHQDXFXBWPW-LBPRGKRZSA-N 2 1 194.322 1.638 10 30 ADEEMP C=CCCC[N@@H+](C)CCC[NH3+] 133214268 491037322 /nfs/dbraw/zinc/03/73/22/491037322.db2.gz AZIBPAXROXAQFS-UHFFFAOYSA-N 2 1 156.273 1.233 10 30 ADEEMP C=CCCC[N@H+](C)CC[C@@H]1CC[NH2+]C1 220260017 491040456 /nfs/dbraw/zinc/04/04/56/491040456.db2.gz KNOPZFBEZBQYMJ-LBPRGKRZSA-N 2 1 196.338 1.884 10 30 ADEEMP C=CCCC[N@H+](C)CC[C@H]1CC[NH2+]C1 220260077 491040480 /nfs/dbraw/zinc/04/04/80/491040480.db2.gz KNOPZFBEZBQYMJ-GFCCVEGCSA-N 2 1 196.338 1.884 10 30 ADEEMP C=CCCC[N@H+](C)CC(C)(C)[NH3+] 220267878 491040510 /nfs/dbraw/zinc/04/05/10/491040510.db2.gz GLIMAOKXFNZQBU-UHFFFAOYSA-N 2 1 170.300 1.622 10 30 ADEEMP C=CCCC[N@H+](C)C[C@]1(C)CC[NH2+]C1 220262192 491040562 /nfs/dbraw/zinc/04/05/62/491040562.db2.gz GAXKFBIGPCWEQX-GFCCVEGCSA-N 2 1 196.338 1.884 10 30 ADEEMP C=CCCC[N@H+](C)C[C@@]1(C)CC[NH2+]C1 220262130 491040603 /nfs/dbraw/zinc/04/06/03/491040603.db2.gz GAXKFBIGPCWEQX-LBPRGKRZSA-N 2 1 196.338 1.884 10 30 ADEEMP C=CC[C@H](C)[N@H+]1CC[C@H]([NH3+])[C@@H](C)C1 122552061 697638550 /nfs/dbraw/zinc/63/85/50/697638550.db2.gz GNJDHSOIHRNXRN-DCAQKATOSA-N 2 1 182.311 1.620 10 30 ADEEMP C=CC[C@H](C)[N@@H+]1CC[C@H]([NH2+]C)C1 122550107 697638833 /nfs/dbraw/zinc/63/88/33/697638833.db2.gz MZLDGSJMJVMDRT-UWVGGRQHSA-N 2 1 168.284 1.245 10 30 ADEEMP C=CC[C@H](C)[N@H+]1CC[C@H]([NH2+]C)C1 122550107 697638836 /nfs/dbraw/zinc/63/88/36/697638836.db2.gz MZLDGSJMJVMDRT-UWVGGRQHSA-N 2 1 168.284 1.245 10 30 ADEEMP C=CC[C@H](C)[N@H+]1CC[C@H]([NH3+])[C@H](C)C1 122551893 697638974 /nfs/dbraw/zinc/63/89/74/697638974.db2.gz GNJDHSOIHRNXRN-VWYCJHECSA-N 2 1 182.311 1.620 10 30 ADEEMP C=CC[C@@H](C)[N@@H+]1CC[C@H]([NH2+]C)C1 122550294 697639014 /nfs/dbraw/zinc/63/90/14/697639014.db2.gz MZLDGSJMJVMDRT-ZJUUUORDSA-N 2 1 168.284 1.245 10 30 ADEEMP C=CC[C@@H](C)[N@H+]1CC[C@H]([NH2+]C)C1 122550294 697639017 /nfs/dbraw/zinc/63/90/17/697639017.db2.gz MZLDGSJMJVMDRT-ZJUUUORDSA-N 2 1 168.284 1.245 10 30 ADEEMP C=CCC[NH2+]C1C[C@@H]2CC[C@H](C1)[N@H+]2C 168505102 697677249 /nfs/dbraw/zinc/67/72/49/697677249.db2.gz GAFZNCVAKLRLOD-YOGCLGLASA-N 2 1 194.322 1.777 10 30 ADEEMP C#CC[NH2+]C1CC[NH+](CC(C)C)CC1 221771271 697686712 /nfs/dbraw/zinc/68/67/12/697686712.db2.gz GJWTUNWDDVMGAX-UHFFFAOYSA-N 2 1 194.322 1.330 10 30 ADEEMP C=CC[N@H+](C[C@H]1CC[C@@H]([NH3+])C1)C1CC1 227654787 697698350 /nfs/dbraw/zinc/69/83/50/697698350.db2.gz OAUXEBPDWYLDSK-WDEREUQCSA-N 2 1 194.322 1.764 10 30 ADEEMP C#CC[N@H+]1CCC[C@H]([NH+](C)C)CC1 307716584 697751366 /nfs/dbraw/zinc/75/13/66/697751366.db2.gz IBVCOLWOPJEZGO-NSHDSACASA-N 2 1 180.295 1.036 10 30 ADEEMP C#CC[N@@H+]1CCC[C@H]([NH+](C)C)CC1 307716584 697751369 /nfs/dbraw/zinc/75/13/69/697751369.db2.gz IBVCOLWOPJEZGO-NSHDSACASA-N 2 1 180.295 1.036 10 30 ADEEMP C=CC[N@@H+]1C[C@@H](C)[C@H](CC[NH3+])C1 723882876 698074382 /nfs/dbraw/zinc/07/43/82/698074382.db2.gz MLXXYAFLJUKIJB-NXEZZACHSA-N 2 1 168.284 1.089 10 30 ADEEMP C=CCCC[N@@H+]1C[C@@H](C)[C@H](CC[NH3+])C1 723887061 698074514 /nfs/dbraw/zinc/07/45/14/698074514.db2.gz PRHAWBGMCKBDKO-VXGBXAGGSA-N 2 1 196.338 1.869 10 30 ADEEMP C=CC[C@@H](C)[N@H+]1C[C@@H](C)[C@H](C[NH3+])C1 723867481 698074643 /nfs/dbraw/zinc/07/46/43/698074643.db2.gz YGVYUFLUSDTJMT-GMTAPVOTSA-N 2 1 182.311 1.478 10 30 ADEEMP C=CC[C@@H](C)[N@H+]1C[C@@H](C)[C@H](CC[NH3+])C1 723884274 698074680 /nfs/dbraw/zinc/07/46/80/698074680.db2.gz SPEXQZORKRMCRY-IJLUTSLNSA-N 2 1 196.338 1.868 10 30 ADEEMP C=CC[C@H](C)[N@H+]1C[C@@H](C)[C@H](CC[NH3+])C1 723884273 698074747 /nfs/dbraw/zinc/07/47/47/698074747.db2.gz SPEXQZORKRMCRY-GRYCIOLGSA-N 2 1 196.338 1.868 10 30 ADEEMP C=C(C)C[N@@H+](C)CC1CC[NH+](C)CC1 729265359 698081433 /nfs/dbraw/zinc/08/14/33/698081433.db2.gz FQFNNOAPNCLZFH-UHFFFAOYSA-N 2 1 196.338 1.836 10 30 ADEEMP C#CCC[NH+](C)[C@@H]1CC[N@H+](C)[C@H](C)C1 760845060 698088182 /nfs/dbraw/zinc/08/81/82/698088182.db2.gz XPGKIQSNEPSMLF-VXGBXAGGSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[NH+](C)[C@@H]1CC[N@@H+](C)[C@H](C)C1 760845060 698088187 /nfs/dbraw/zinc/08/81/87/698088187.db2.gz XPGKIQSNEPSMLF-VXGBXAGGSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[N@@H+](C)[C@@H]1CC[NH+](C)[C@H](C)C1 760845060 698088193 /nfs/dbraw/zinc/08/81/93/698088193.db2.gz XPGKIQSNEPSMLF-VXGBXAGGSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[N@H+](C)[C@@H]1CC[NH+](C)[C@H](C)C1 760845060 698088199 /nfs/dbraw/zinc/08/81/99/698088199.db2.gz XPGKIQSNEPSMLF-VXGBXAGGSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[NH+](C)[C@H]1CC[N@H+](C)[C@@H](C)C1 760845058 698088309 /nfs/dbraw/zinc/08/83/09/698088309.db2.gz XPGKIQSNEPSMLF-RYUDHWBXSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[NH+](C)[C@H]1CC[N@@H+](C)[C@@H](C)C1 760845058 698088313 /nfs/dbraw/zinc/08/83/13/698088313.db2.gz XPGKIQSNEPSMLF-RYUDHWBXSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[N@@H+](C)[C@H]1CC[NH+](C)[C@@H](C)C1 760845058 698088317 /nfs/dbraw/zinc/08/83/17/698088317.db2.gz XPGKIQSNEPSMLF-RYUDHWBXSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[N@H+](C)[C@H]1CC[NH+](C)[C@@H](C)C1 760845058 698088321 /nfs/dbraw/zinc/08/83/21/698088321.db2.gz XPGKIQSNEPSMLF-RYUDHWBXSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[N@H+](C)[C@@H]1CC[NH+](C)[C@@H](C)C1 760845056 698088348 /nfs/dbraw/zinc/08/83/48/698088348.db2.gz XPGKIQSNEPSMLF-NWDGAFQWSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[NH+](C)[C@@H]1CC[N@H+](C)[C@@H](C)C1 760845056 698088334 /nfs/dbraw/zinc/08/83/34/698088334.db2.gz XPGKIQSNEPSMLF-NWDGAFQWSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[NH+](C)[C@@H]1CC[N@@H+](C)[C@@H](C)C1 760845056 698088338 /nfs/dbraw/zinc/08/83/38/698088338.db2.gz XPGKIQSNEPSMLF-NWDGAFQWSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[N@@H+](C)[C@@H]1CC[NH+](C)[C@@H](C)C1 760845056 698088343 /nfs/dbraw/zinc/08/83/43/698088343.db2.gz XPGKIQSNEPSMLF-NWDGAFQWSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[NH+](C)[C@H]1CC[N@H+](C)[C@H](C)C1 760845052 698088457 /nfs/dbraw/zinc/08/84/57/698088457.db2.gz XPGKIQSNEPSMLF-NEPJUHHUSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[NH+](C)[C@H]1CC[N@@H+](C)[C@H](C)C1 760845052 698088462 /nfs/dbraw/zinc/08/84/62/698088462.db2.gz XPGKIQSNEPSMLF-NEPJUHHUSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[N@@H+](C)[C@H]1CC[NH+](C)[C@H](C)C1 760845052 698088467 /nfs/dbraw/zinc/08/84/67/698088467.db2.gz XPGKIQSNEPSMLF-NEPJUHHUSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CCC[N@H+](C)[C@H]1CC[NH+](C)[C@H](C)C1 760845052 698088472 /nfs/dbraw/zinc/08/84/72/698088472.db2.gz XPGKIQSNEPSMLF-NEPJUHHUSA-N 2 1 194.322 1.424 10 30 ADEEMP C#CC[N@H+](CC)CC1CC[NH+](C)CC1 891805037 698153355 /nfs/dbraw/zinc/15/33/55/698153355.db2.gz CJPWPKRGFSXLEP-UHFFFAOYSA-N 2 1 194.322 1.283 10 30 ADEEMP C=CCC[N@@H+]1CC[C@]2(CCCC[NH2+]2)C1 923537498 698171377 /nfs/dbraw/zinc/17/13/77/698171377.db2.gz CKNKXWIXZJFBBC-GFCCVEGCSA-N 2 1 194.322 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10 30 ADEEMP C=CC[NH2+][C@H](C)[C@@H]1CCC[N@@H+](C)C1 37208529 166192692 /nfs/dbraw/zinc/19/26/92/166192692.db2.gz KISHUORMOLMAKF-GHMZBOCLSA-N 2 1 182.311 1.492 10 30 ADEEMP C=CC[NH2+][C@H]1CC[N@@H+]2CCCC[C@H]12 50522218 166193073 /nfs/dbraw/zinc/19/30/73/166193073.db2.gz LYGFHJSWDGTASW-WDEREUQCSA-N 2 1 180.295 1.389 10 30 ADEEMP C=CC[NH2+][C@H]1CC[N@H+]2CCCC[C@H]12 50522218 166193074 /nfs/dbraw/zinc/19/30/74/166193074.db2.gz LYGFHJSWDGTASW-WDEREUQCSA-N 2 1 180.295 1.389 10 30 ADEEMP C=C[C@@H](C)[N@@H+]1CCCC[C@@H]1C[NH3+] 52143875 166212819 /nfs/dbraw/zinc/21/28/19/166212819.db2.gz YHZYATBQZYGUPX-NXEZZACHSA-N 2 1 168.284 1.374 10 30 ADEEMP C=C[C@@H](C)[N@H+]1CCCC[C@@H]1C[NH3+] 52143875 166212820 /nfs/dbraw/zinc/21/28/20/166212820.db2.gz YHZYATBQZYGUPX-NXEZZACHSA-N 2 1 168.284 1.374 10 30 ADEEMP C=C[C@@H](C)[N@@H+]1CCC[C@@H]1[C@@H]1CCC[NH2+]1 52143891 166212848 /nfs/dbraw/zinc/21/28/48/166212848.db2.gz HGGVEBIIAGJFQO-GRYCIOLGSA-N 2 1 194.322 1.777 10 30 ADEEMP C=C[C@@H](C)[N@H+]1CCC[C@@H]1[C@@H]1CCC[NH2+]1 52143891 166212849 /nfs/dbraw/zinc/21/28/49/166212849.db2.gz HGGVEBIIAGJFQO-GRYCIOLGSA-N 2 1 194.322 1.777 10 30 ADEEMP C=C[C@@H](C)[N@H+]1CCC[C@H](C[NH3+])C1 52143870 166213085 /nfs/dbraw/zinc/21/30/85/166213085.db2.gz AMHPPYXTPGYQGI-NXEZZACHSA-N 2 1 168.284 1.232 10 30 ADEEMP C=C[C@@H](C)[N@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 52143854 166213218 /nfs/dbraw/zinc/21/32/18/166213218.db2.gz FNHGWWKPRNPCID-UBJLHIIHSA-N 2 1 180.295 1.515 10 30 ADEEMP C=C[C@@H](C)[N@H+](CC)C1CC[NH2+]CC1 52143810 166213225 /nfs/dbraw/zinc/21/32/25/166213225.db2.gz DDBXDWNKXFWFIA-SNVBAGLBSA-N 2 1 182.311 1.635 10 30 ADEEMP C=C[C@@H](C)[N@@H+](C)C1CC[NH2+]CC1 52143805 166213307 /nfs/dbraw/zinc/21/33/07/166213307.db2.gz DNBZMQAARWIQGJ-SECBINFHSA-N 2 1 168.284 1.245 10 30 ADEEMP C=C[C@H](C)[N@@H+](C)C1CC[NH2+]CC1 52143802 166216671 /nfs/dbraw/zinc/21/66/71/166216671.db2.gz DNBZMQAARWIQGJ-VIFPVBQESA-N 2 1 168.284 1.245 10 30 ADEEMP C=C[C@H](C)[N@H+]1CCC[C@H](C[NH3+])C1 52143868 166216685 /nfs/dbraw/zinc/21/66/85/166216685.db2.gz AMHPPYXTPGYQGI-VHSXEESVSA-N 2 1 168.284 1.232 10 30 ADEEMP C=C[C@H](C)[N@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 52143852 166217876 /nfs/dbraw/zinc/21/78/76/166217876.db2.gz FNHGWWKPRNPCID-OFLUOSHYSA-N 2 1 180.295 1.515 10 30 ADEEMP C=C[C@H](C)[N@H+](CC)C1CC[NH2+]CC1 52143807 166217983 /nfs/dbraw/zinc/21/79/83/166217983.db2.gz DDBXDWNKXFWFIA-JTQLQIEISA-N 2 1 182.311 1.635 10 30 ADEEMP C=C[C@H](C)[N@@H+]1CCCC[C@@H]1C[NH3+] 52143872 166218047 /nfs/dbraw/zinc/21/80/47/166218047.db2.gz YHZYATBQZYGUPX-VHSXEESVSA-N 2 1 168.284 1.374 10 30 ADEEMP C=C[C@H](C)[N@H+]1CCCC[C@@H]1C[NH3+] 52143872 166218048 /nfs/dbraw/zinc/21/80/48/166218048.db2.gz YHZYATBQZYGUPX-VHSXEESVSA-N 2 1 168.284 1.374 10 30 ADEEMP C=C[C@H](C)[N@@H+]1CCC[C@@H]1[C@@H]1CCC[NH2+]1 52143888 166218082 /nfs/dbraw/zinc/21/80/82/166218082.db2.gz HGGVEBIIAGJFQO-SDDRHHMPSA-N 2 1 194.322 1.777 10 30 ADEEMP C=C[C@H](C)[N@H+]1CCC[C@@H]1[C@@H]1CCC[NH2+]1 52143888 166218083 /nfs/dbraw/zinc/21/80/83/166218083.db2.gz HGGVEBIIAGJFQO-SDDRHHMPSA-N 2 1 194.322 1.777 10 30 ADEEMP CC#CC[NH2+]C1CC[NH+](CCC)CC1 51663589 166227560 /nfs/dbraw/zinc/22/75/60/166227560.db2.gz SBMYHHUAZLJELO-UHFFFAOYSA-N 2 1 194.322 1.474 10 30 ADEEMP CC(C)[N@H+](C)CCCC[C@](C)([NH3+])C#N 45307410 166510717 /nfs/dbraw/zinc/51/07/17/166510717.db2.gz IJNZFSNFDCAZMJ-NSHDSACASA-N 2 1 197.326 1.738 10 30 ADEEMP CC(C)[N@@H+](C)CCCC[C@](C)([NH3+])C#N 45307410 166510722 /nfs/dbraw/zinc/51/07/22/166510722.db2.gz IJNZFSNFDCAZMJ-NSHDSACASA-N 2 1 197.326 1.738 10 30 ADEEMP CC[NH+](CC)CCCC[C@@](C)([NH3+])C#N 45306804 167165852 /nfs/dbraw/zinc/16/58/52/167165852.db2.gz ITWCYUNQMXHUKJ-LLVKDONJSA-N 2 1 197.326 1.739 10 30 ADEEMP CC[NH+](CC)CCC[C@](C)([NH3+])C#N 45306778 167166479 /nfs/dbraw/zinc/16/64/79/167166479.db2.gz QHRKKGCCXHUZMW-JTQLQIEISA-N 2 1 183.299 1.349 10 30 ADEEMP CC[NH+](CC)CCCC[C@](C)([NH3+])C#N 45306802 167168294 /nfs/dbraw/zinc/16/82/94/167168294.db2.gz ITWCYUNQMXHUKJ-NSHDSACASA-N 2 1 197.326 1.739 10 30 ADEEMP C[NH2+]C[C@@H]1CCC[N@H+](CCCC#N)C1 40601086 168007528 /nfs/dbraw/zinc/00/75/28/168007528.db2.gz OAWNALHRYLBZMY-NSHDSACASA-N 2 1 195.310 1.222 10 30 ADEEMP C[NH2+]C[C@@H]1CCC[N@@H+](CCCC#N)C1 40601086 168007531 /nfs/dbraw/zinc/00/75/31/168007531.db2.gz OAWNALHRYLBZMY-NSHDSACASA-N 2 1 195.310 1.222 10 30 ADEEMP C[NH2+]C[C@H]1CCC[N@H+](CCCC#N)C1 40601088 168012043 /nfs/dbraw/zinc/01/20/43/168012043.db2.gz OAWNALHRYLBZMY-LLVKDONJSA-N 2 1 195.310 1.222 10 30 ADEEMP C[NH2+]C[C@H]1CCC[N@@H+](CCCC#N)C1 40601088 168012044 /nfs/dbraw/zinc/01/20/44/168012044.db2.gz OAWNALHRYLBZMY-LLVKDONJSA-N 2 1 195.310 1.222 10 30 ADEEMP N#C[C@@H]1CCCC[C@H]1[NH2+]CCC[NH3+] 54829113 169107542 /nfs/dbraw/zinc/10/75/42/169107542.db2.gz KGLZYWSKKOLXIS-VHSXEESVSA-N 2 1 181.283 1.007 10 30 ADEEMP N#C[C@@H]1CCCCC[C@H]1[NH2+]CCC[NH3+] 54829126 169108600 /nfs/dbraw/zinc/10/86/00/169108600.db2.gz QAMCSJUALBEFDD-WDEREUQCSA-N 2 1 195.310 1.397 10 30 ADEEMP N#C[C@@H]1CCCC[C@@H]1[NH2+]CCC[NH3+] 54829109 169108671 /nfs/dbraw/zinc/10/86/71/169108671.db2.gz KGLZYWSKKOLXIS-UWVGGRQHSA-N 2 1 181.283 1.007 10 30 ADEEMP N#C[C@@H]1CCCCC[C@@H]1[NH2+]CCC[NH3+] 54829132 169108959 /nfs/dbraw/zinc/10/89/59/169108959.db2.gz QAMCSJUALBEFDD-QWRGUYRKSA-N 2 1 195.310 1.397 10 30 ADEEMP N#C[C@H]1CCCC[C@@H]1[NH2+]CCC[NH3+] 54829115 169111626 /nfs/dbraw/zinc/11/16/26/169111626.db2.gz KGLZYWSKKOLXIS-ZJUUUORDSA-N 2 1 181.283 1.007 10 30 ADEEMP N#C[C@H]1CCCCC[C@H]1[NH2+]CCC[NH3+] 54829122 169111952 /nfs/dbraw/zinc/11/19/52/169111952.db2.gz QAMCSJUALBEFDD-GHMZBOCLSA-N 2 1 195.310 1.397 10 30 ADEEMP N#C[C@H]1CCCCC[C@@H]1[NH2+]CCC[NH3+] 54829129 169112186 /nfs/dbraw/zinc/11/21/86/169112186.db2.gz QAMCSJUALBEFDD-MNOVXSKESA-N 2 1 195.310 1.397 10 30 ADEEMP N#C[C@H]1CCCC[C@H]1[NH2+]CCC[NH3+] 54829119 169112325 /nfs/dbraw/zinc/11/23/25/169112325.db2.gz KGLZYWSKKOLXIS-NXEZZACHSA-N 2 1 181.283 1.007 10 30 ADEEMP C=CC[N@H+]1CCCC[C@@H]1[C@@H]1CC[NH2+]C1 142500736 344012931 /nfs/dbraw/zinc/01/29/31/344012931.db2.gz UUAFPHRMWJJKRF-VXGBXAGGSA-N 2 1 194.322 1.636 10 30 ADEEMP C#CCC[N@H+](CC)C1CC[NH2+]CC1 37469524 171032296 /nfs/dbraw/zinc/03/22/96/171032296.db2.gz PVNNZKOPGCVCKU-UHFFFAOYSA-N 2 1 180.295 1.084 10 30 ADEEMP N#CCCC[N@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 40750341 171135379 /nfs/dbraw/zinc/13/53/79/171135379.db2.gz JTTAIIUGCVDCRZ-FGWVZKOKSA-N 2 1 193.294 1.244 10 30 ADEEMP N#CCCCC[N@@H+]1CCC[C@@H](C[NH3+])C1 44531169 171152784 /nfs/dbraw/zinc/15/27/84/171152784.db2.gz VGXRARPFHIZMGC-NSHDSACASA-N 2 1 195.310 1.351 10 30 ADEEMP N#CCCCC[N@H+]1CCCC[C@H]1C[NH3+] 44559118 171152796 /nfs/dbraw/zinc/15/27/96/171152796.db2.gz QKTCFHBVIBWJAS-NSHDSACASA-N 2 1 195.310 1.493 10 30 ADEEMP N#CCCCC[N@@H+]1CCCC[C@H]1C[NH3+] 44559118 171152798 /nfs/dbraw/zinc/15/27/98/171152798.db2.gz QKTCFHBVIBWJAS-NSHDSACASA-N 2 1 195.310 1.493 10 30 ADEEMP N#CCCCC[N@@H+]1CCC[C@H](C[NH3+])C1 44531167 171152929 /nfs/dbraw/zinc/15/29/29/171152929.db2.gz VGXRARPFHIZMGC-LLVKDONJSA-N 2 1 195.310 1.351 10 30 ADEEMP N#CCCCC[N@H+]1CCCC[C@@H]1C[NH3+] 44559119 171152951 /nfs/dbraw/zinc/15/29/51/171152951.db2.gz QKTCFHBVIBWJAS-LLVKDONJSA-N 2 1 195.310 1.493 10 30 ADEEMP N#CCCCC[N@@H+]1CCCC[C@@H]1C[NH3+] 44559119 171152952 /nfs/dbraw/zinc/15/29/52/171152952.db2.gz QKTCFHBVIBWJAS-LLVKDONJSA-N 2 1 195.310 1.493 10 30 ADEEMP CC#CC[NH2+]CC(C)(C)C[NH+](C)C 51662865 171159427 /nfs/dbraw/zinc/15/94/27/171159427.db2.gz HWIHSLMREYXSRH-UHFFFAOYSA-N 2 1 182.311 1.187 10 30 ADEEMP CC#CC[NH2+]C[C@@H]1CC[N@@H+](C2CC2)C1 51663311 171159479 /nfs/dbraw/zinc/15/94/79/171159479.db2.gz LLVHKDIYNXCMML-NSHDSACASA-N 2 1 192.306 1.084 10 30 ADEEMP CC#CC[NH2+]C[C@@H]1CC[N@H+](C2CC2)C1 51663311 171159482 /nfs/dbraw/zinc/15/94/82/171159482.db2.gz LLVHKDIYNXCMML-NSHDSACASA-N 2 1 192.306 1.084 10 30 ADEEMP CC#CC[N@H+](CCC)C1CC[NH2+]CC1 51664449 171159630 /nfs/dbraw/zinc/15/96/30/171159630.db2.gz DNALXUXWQSNUJS-UHFFFAOYSA-N 2 1 194.322 1.474 10 30 ADEEMP CC#CC[NH2+]CCC[NH+](CC)CC 51662986 171159912 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/nfs/dbraw/zinc/17/39/35/171173935.db2.gz RVEZFZSKGUXWQZ-YOGCLGLASA-N 2 1 192.306 1.225 10 30 ADEEMP C#CC[N@H+]1[C@H]2CCC[C@@H]1CC([NH2+]C)C2 54602114 171173937 /nfs/dbraw/zinc/17/39/37/171173937.db2.gz RVEZFZSKGUXWQZ-YOGCLGLASA-N 2 1 192.306 1.225 10 30 ADEEMP C#CC[N@@H+]1[C@H]2CC[C@@H]1CC([NH2+]CC)C2 54628249 171174274 /nfs/dbraw/zinc/17/42/74/171174274.db2.gz OERCWRSKBZIRGY-YOGCLGLASA-N 2 1 192.306 1.225 10 30 ADEEMP C#CC[N@H+]1[C@H]2CC[C@@H]1CC([NH2+]CC)C2 54628249 171174277 /nfs/dbraw/zinc/17/42/77/171174277.db2.gz OERCWRSKBZIRGY-YOGCLGLASA-N 2 1 192.306 1.225 10 30 ADEEMP C#CCC[N@H+](C)C1C[C@@H]2CC[C@H](C1)[NH2+]2 40746917 171189494 /nfs/dbraw/zinc/18/94/94/171189494.db2.gz PQMZQTYNULOVTQ-FOSCPWQOSA-N 2 1 192.306 1.225 10 30 ADEEMP C#CCC[N@@H+]1CCC[C@@H]1[C@@H]1CCC[NH2+]1 51359616 171192641 /nfs/dbraw/zinc/19/26/41/171192641.db2.gz YTPHRPXESOPFJY-NWDGAFQWSA-N 2 1 192.306 1.226 10 30 ADEEMP C#CCC[N@H+]1CCC[C@@H]1[C@@H]1CCC[NH2+]1 51359616 171192642 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C=CCC[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 631842390 347390515 /nfs/dbraw/zinc/39/05/15/347390515.db2.gz ZSYJRORJGZEZKN-ZJUUUORDSA-N 2 1 168.284 1.089 10 30 ADEEMP C=CCC[N@H+]1CCC[C@H]2C[NH2+]CC[C@@H]21 631887990 347393223 /nfs/dbraw/zinc/39/32/23/347393223.db2.gz SHGMNNSRVQDQFT-RYUDHWBXSA-N 2 1 194.322 1.636 10 30 ADEEMP C=CC[N@@H+]1CCC[C@H]2C[NH2+]CC[C@@H]21 631885377 347393367 /nfs/dbraw/zinc/39/33/67/347393367.db2.gz YYXBHTPYORMLLO-QWRGUYRKSA-N 2 1 180.295 1.246 10 30 ADEEMP C=CC[N@H+]1CCC[C@H]2C[NH2+]CC[C@@H]21 631885377 347393370 /nfs/dbraw/zinc/39/33/70/347393370.db2.gz YYXBHTPYORMLLO-QWRGUYRKSA-N 2 1 180.295 1.246 10 30 ADEEMP C=CC[N@@H+]1CCC[C@@H]2C[NH2+]CC[C@H]21 631885375 347393443 /nfs/dbraw/zinc/39/34/43/347393443.db2.gz YYXBHTPYORMLLO-GHMZBOCLSA-N 2 1 180.295 1.246 10 30 ADEEMP C=CC[N@H+]1CCC[C@@H]2C[NH2+]CC[C@H]21 631885375 347393446 /nfs/dbraw/zinc/39/34/46/347393446.db2.gz YYXBHTPYORMLLO-GHMZBOCLSA-N 2 1 180.295 1.246 10 30 ADEEMP C=CC[N@@H+]1CCC[C@H]2C[NH2+]CC[C@H]21 631885378 347393454 /nfs/dbraw/zinc/39/34/54/347393454.db2.gz YYXBHTPYORMLLO-WDEREUQCSA-N 2 1 180.295 1.246 10 30 ADEEMP C=CC[N@H+]1CCC[C@H]2C[NH2+]CC[C@H]21 631885378 347393455 /nfs/dbraw/zinc/39/34/55/347393455.db2.gz YYXBHTPYORMLLO-WDEREUQCSA-N 2 1 180.295 1.246 10 30 ADEEMP C=CCC[N@H+]1CCC[C@@H]2C[NH2+]CC[C@@H]21 631887988 347393542 /nfs/dbraw/zinc/39/35/42/347393542.db2.gz SHGMNNSRVQDQFT-NEPJUHHUSA-N 2 1 194.322 1.636 10 30 ADEEMP C=CC[N@@H+]1CCC[C@@H]2C[NH2+]CC[C@@H]21 631885376 347393550 /nfs/dbraw/zinc/39/35/50/347393550.db2.gz YYXBHTPYORMLLO-MNOVXSKESA-N 2 1 180.295 1.246 10 30 ADEEMP C=CC[N@H+]1CCC[C@@H]2C[NH2+]CC[C@@H]21 631885376 347393551 /nfs/dbraw/zinc/39/35/51/347393551.db2.gz YYXBHTPYORMLLO-MNOVXSKESA-N 2 1 180.295 1.246 10 30 ADEEMP C=CCC[N@H+]1CCC[C@H]2C[NH2+]CC[C@H]21 631887989 347393685 /nfs/dbraw/zinc/39/36/85/347393685.db2.gz SHGMNNSRVQDQFT-NWDGAFQWSA-N 2 1 194.322 1.636 10 30 ADEEMP C=CCC[N@H+]1CCC[C@@H]2C[NH2+]CC[C@H]21 631887991 347393795 /nfs/dbraw/zinc/39/37/95/347393795.db2.gz SHGMNNSRVQDQFT-VXGBXAGGSA-N 2 1 194.322 1.636 10 30 ADEEMP C=CCCC(C)(C)C[NH2+][C@@H]1CC[NH2+]C1 635023758 347436913 /nfs/dbraw/zinc/43/69/13/347436913.db2.gz SEACYAZXXWLJAK-LLVKDONJSA-N 2 1 196.338 1.930 10 30 ADEEMP C=CCCC(C)(C)C[NH2+][C@H]1CC[NH2+]C1 635023763 347437322 /nfs/dbraw/zinc/43/73/22/347437322.db2.gz SEACYAZXXWLJAK-NSHDSACASA-N 2 1 196.338 1.930 10 30 ADEEMP C=CC[N@@H+]1CCC2(CC[NH+](C)CC2)C1 639757293 347534544 /nfs/dbraw/zinc/53/45/44/347534544.db2.gz FFKHFMBLVRBQGV-UHFFFAOYSA-N 2 1 194.322 1.590 10 30 ADEEMP C=CC[N@@H+]1CCC[C@@H]([C@@H](C)[NH3+])C1 70074497 351602232 /nfs/dbraw/zinc/60/22/32/351602232.db2.gz COIPRRPNJHQEAL-NXEZZACHSA-N 2 1 168.284 1.232 10 30 ADEEMP C#CCC[N@@H+]1CC[C@@H]([NH2+]C)C[C@H]1C 69790737 351599473 /nfs/dbraw/zinc/59/94/73/351599473.db2.gz RHCGSKMUNKRCHO-GHMZBOCLSA-N 2 1 180.295 1.082 10 30 ADEEMP C#CCC[N@@H+]1CC[C@H]([NH2+]C)C[C@@H]1C 69790742 351599807 /nfs/dbraw/zinc/59/98/07/351599807.db2.gz RHCGSKMUNKRCHO-QWRGUYRKSA-N 2 1 180.295 1.082 10 30 ADEEMP C#CCC[N@@H+]1CC[C@@H]([NH2+]C)C[C@@H]1C 69790740 351599862 /nfs/dbraw/zinc/59/98/62/351599862.db2.gz RHCGSKMUNKRCHO-WDEREUQCSA-N 2 1 180.295 1.082 10 30 ADEEMP C#CCC[N@@H+]1CC[C@H]([NH2+]C)C[C@H]1C 69790741 351599985 /nfs/dbraw/zinc/59/99/85/351599985.db2.gz RHCGSKMUNKRCHO-MNOVXSKESA-N 2 1 180.295 1.082 10 30 ADEEMP C=CC[N@@H+]1CCC[C@H]([C@@H](C)[NH3+])C1 70074499 351601759 /nfs/dbraw/zinc/60/17/59/351601759.db2.gz COIPRRPNJHQEAL-ZJUUUORDSA-N 2 1 168.284 1.232 10 30 ADEEMP C=CC[N@@H+]1CCC[C@@H]([C@H](C)[NH3+])C1 70074496 351601853 /nfs/dbraw/zinc/60/18/53/351601853.db2.gz COIPRRPNJHQEAL-VHSXEESVSA-N 2 1 168.284 1.232 10 30 ADEEMP C=CC[N@@H+]1CCC[C@H]([C@H](C)[NH3+])C1 70074498 351602201 /nfs/dbraw/zinc/60/22/01/351602201.db2.gz COIPRRPNJHQEAL-UWVGGRQHSA-N 2 1 168.284 1.232 10 30 ADEEMP CC#CC[NH2+][C@@H]1CC[N@@H+]2CCC[C@@H]2C1 158006481 351752058 /nfs/dbraw/zinc/75/20/58/351752058.db2.gz XQBOIZDARAUUSS-VXGBXAGGSA-N 2 1 192.306 1.226 10 30 ADEEMP CC#CC[NH2+][C@@H]1CC[N@H+]2CCC[C@@H]2C1 158006481 351752061 /nfs/dbraw/zinc/75/20/61/351752061.db2.gz XQBOIZDARAUUSS-VXGBXAGGSA-N 2 1 192.306 1.226 10 30 ADEEMP CC#CC[NH2+][C@H]1CC[N@@H+]2CCC[C@@H]2C1 158006641 351752091 /nfs/dbraw/zinc/75/20/91/351752091.db2.gz XQBOIZDARAUUSS-NWDGAFQWSA-N 2 1 192.306 1.226 10 30 ADEEMP CC#CC[NH2+][C@H]1CC[N@H+]2CCC[C@@H]2C1 158006641 351752094 /nfs/dbraw/zinc/75/20/94/351752094.db2.gz XQBOIZDARAUUSS-NWDGAFQWSA-N 2 1 192.306 1.226 10 30 ADEEMP C=CC[N@@H+]1CC[C@H](C)[C@@H](C[NH3+])C1 167659648 351767935 /nfs/dbraw/zinc/76/79/35/351767935.db2.gz HNUCQMPKQIVRPZ-UWVGGRQHSA-N 2 1 168.284 1.089 10 30 ADEEMP C=CC[N@@H+]1CC[C@@H](C)[C@H](C[NH3+])C1 253184784 351844821 /nfs/dbraw/zinc/84/48/21/351844821.db2.gz HNUCQMPKQIVRPZ-NXEZZACHSA-N 2 1 168.284 1.089 10 30 ADEEMP C=CC[N@@H+]1CC[C@H](C)[C@H](C[NH3+])C1 253184785 351844840 /nfs/dbraw/zinc/84/48/40/351844840.db2.gz HNUCQMPKQIVRPZ-VHSXEESVSA-N 2 1 168.284 1.089 10 30 ADEEMP C=CC[N@H+]1CC[C@H]([NH3+])C(C)(C)C1 259134313 351870417 /nfs/dbraw/zinc/87/04/17/351870417.db2.gz DBRGJNXLJHAWEZ-VIFPVBQESA-N 2 1 168.284 1.232 10 30 ADEEMP C=CC[N@H+]1CC[C@@H]([NH3+])C(C)(C)C1 259134310 351870621 /nfs/dbraw/zinc/87/06/21/351870621.db2.gz DBRGJNXLJHAWEZ-SECBINFHSA-N 2 1 168.284 1.232 10 30 ADEEMP C=CC[NH+](C)[C@H]1CC[N@H+](C)[C@H](C)C1 306438499 351930346 /nfs/dbraw/zinc/93/03/46/351930346.db2.gz GMOLVWBLHGGVOM-MNOVXSKESA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[NH+](C)[C@H]1CC[N@@H+](C)[C@H](C)C1 306438499 351930348 /nfs/dbraw/zinc/93/03/48/351930348.db2.gz GMOLVWBLHGGVOM-MNOVXSKESA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[N@@H+](C)[C@H]1CC[NH+](C)[C@H](C)C1 306438499 351930352 /nfs/dbraw/zinc/93/03/52/351930352.db2.gz GMOLVWBLHGGVOM-MNOVXSKESA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[NH+](C)[C@H]1CC[N@H+](C)[C@@H](C)C1 306438500 351930400 /nfs/dbraw/zinc/93/04/00/351930400.db2.gz GMOLVWBLHGGVOM-QWRGUYRKSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[NH+](C)[C@H]1CC[N@@H+](C)[C@@H](C)C1 306438500 351930403 /nfs/dbraw/zinc/93/04/03/351930403.db2.gz GMOLVWBLHGGVOM-QWRGUYRKSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[N@@H+](C)[C@H]1CC[NH+](C)[C@@H](C)C1 306438500 351930405 /nfs/dbraw/zinc/93/04/05/351930405.db2.gz GMOLVWBLHGGVOM-QWRGUYRKSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[N@H+](C)[C@H]1CC[NH+](C)[C@@H](C)C1 306438500 351930407 /nfs/dbraw/zinc/93/04/07/351930407.db2.gz GMOLVWBLHGGVOM-QWRGUYRKSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[NH+](C)[C@@H]1CC[N@H+](C)[C@@H](C)C1 306438501 351930564 /nfs/dbraw/zinc/93/05/64/351930564.db2.gz GMOLVWBLHGGVOM-WDEREUQCSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[NH+](C)[C@@H]1CC[N@@H+](C)[C@@H](C)C1 306438501 351930566 /nfs/dbraw/zinc/93/05/66/351930566.db2.gz GMOLVWBLHGGVOM-WDEREUQCSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[N@@H+](C)[C@@H]1CC[NH+](C)[C@@H](C)C1 306438501 351930567 /nfs/dbraw/zinc/93/05/67/351930567.db2.gz GMOLVWBLHGGVOM-WDEREUQCSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[N@H+](C)[C@@H]1CC[NH+](C)[C@@H](C)C1 306438501 351930569 /nfs/dbraw/zinc/93/05/69/351930569.db2.gz GMOLVWBLHGGVOM-WDEREUQCSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[NH+](C)[C@@H]1CC[N@H+](C)[C@H](C)C1 306438498 351930576 /nfs/dbraw/zinc/93/05/76/351930576.db2.gz GMOLVWBLHGGVOM-GHMZBOCLSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[NH+](C)[C@@H]1CC[N@@H+](C)[C@H](C)C1 306438498 351930577 /nfs/dbraw/zinc/93/05/77/351930577.db2.gz GMOLVWBLHGGVOM-GHMZBOCLSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[N@@H+](C)[C@@H]1CC[NH+](C)[C@H](C)C1 306438498 351930579 /nfs/dbraw/zinc/93/05/79/351930579.db2.gz GMOLVWBLHGGVOM-GHMZBOCLSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[N@H+](C)[C@@H]1CC[NH+](C)[C@H](C)C1 306438498 351930580 /nfs/dbraw/zinc/93/05/80/351930580.db2.gz GMOLVWBLHGGVOM-GHMZBOCLSA-N 2 1 182.311 1.587 10 30 ADEEMP C=CC[N@H+]1CC[C@]2(CCC[NH2+]C2)C1 306542734 351944257 /nfs/dbraw/zinc/94/42/57/351944257.db2.gz REJXLDYAUWZSLJ-NSHDSACASA-N 2 1 180.295 1.248 10 30 ADEEMP C=CCC[N@H+]1CC[C@@]2(CCC[NH2+]C2)C1 306543398 351944344 /nfs/dbraw/zinc/94/43/44/351944344.db2.gz SIXNATMUPHPJDJ-GFCCVEGCSA-N 2 1 194.322 1.638 10 30 ADEEMP C=CCC[N@H+]1CC[C@]2(CCC[NH2+]C2)C1 306543399 351944374 /nfs/dbraw/zinc/94/43/74/351944374.db2.gz SIXNATMUPHPJDJ-LBPRGKRZSA-N 2 1 194.322 1.638 10 30 ADEEMP C=CC[N@H+]1CC[C@@]2(CCC[NH2+]C2)C1 306542732 351944402 /nfs/dbraw/zinc/94/44/02/351944402.db2.gz REJXLDYAUWZSLJ-LLVKDONJSA-N 2 1 180.295 1.248 10 30 ADEEMP C=CCC[N@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 306565221 351946416 /nfs/dbraw/zinc/94/64/16/351946416.db2.gz XPJBXSGGLSXFDT-WDEREUQCSA-N 2 1 180.295 1.246 10 30 ADEEMP C=CCC[N@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 306565014 351946443 /nfs/dbraw/zinc/94/64/43/351946443.db2.gz XPJBXSGGLSXFDT-MNOVXSKESA-N 2 1 180.295 1.246 10 30 ADEEMP C=CCC[N@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 306565013 351946455 /nfs/dbraw/zinc/94/64/55/351946455.db2.gz XPJBXSGGLSXFDT-GHMZBOCLSA-N 2 1 180.295 1.246 10 30 ADEEMP C#C[C@H](C)[N@H+]1CCCC[C@H](C[NH3+])C1 306934480 351975936 /nfs/dbraw/zinc/97/59/36/351975936.db2.gz GVXAFTSYDZPUKA-WDEREUQCSA-N 2 1 180.295 1.069 10 30 ADEEMP C#C[C@@H](C)[N@H+]1CCCC[C@H](C[NH3+])C1 306934477 351975956 /nfs/dbraw/zinc/97/59/56/351975956.db2.gz GVXAFTSYDZPUKA-GHMZBOCLSA-N 2 1 180.295 1.069 10 30 ADEEMP C#C[C@@H](C)[N@H+]1CCCC[C@@H](C[NH3+])C1 306934478 351975974 /nfs/dbraw/zinc/97/59/74/351975974.db2.gz GVXAFTSYDZPUKA-MNOVXSKESA-N 2 1 180.295 1.069 10 30 ADEEMP C#C[C@H](C)[N@H+]1CCCC[C@@H](C[NH3+])C1 306934479 351975996 /nfs/dbraw/zinc/97/59/96/351975996.db2.gz GVXAFTSYDZPUKA-QWRGUYRKSA-N 2 1 180.295 1.069 10 30 ADEEMP C=CC1CC[NH+](C[C@H](C)[NH3+])CC1 307078914 351985201 /nfs/dbraw/zinc/98/52/01/351985201.db2.gz HFBKQVBDVUCNTF-VIFPVBQESA-N 2 1 168.284 1.232 10 30 ADEEMP C=CC1CC[NH+](C[C@@H](C)[NH3+])CC1 307078909 351985380 /nfs/dbraw/zinc/98/53/80/351985380.db2.gz HFBKQVBDVUCNTF-SECBINFHSA-N 2 1 168.284 1.232 10 30 ADEEMP C=C(C)C[NH+](C)[C@H]1CC[N@H+](C)[C@H](C)C1 334361167 352066082 /nfs/dbraw/zinc/06/60/82/352066082.db2.gz BPXBNIFNIRBIQE-NEPJUHHUSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[NH+](C)[C@H]1CC[N@@H+](C)[C@H](C)C1 334361167 352066083 /nfs/dbraw/zinc/06/60/83/352066083.db2.gz BPXBNIFNIRBIQE-NEPJUHHUSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[N@@H+](C)[C@H]1CC[NH+](C)[C@H](C)C1 334361167 352066084 /nfs/dbraw/zinc/06/60/84/352066084.db2.gz BPXBNIFNIRBIQE-NEPJUHHUSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[N@H+](C)[C@H]1CC[NH+](C)[C@H](C)C1 334361167 352066086 /nfs/dbraw/zinc/06/60/86/352066086.db2.gz BPXBNIFNIRBIQE-NEPJUHHUSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[NH+](C)[C@H]1CC[N@H+](C)[C@@H](C)C1 334361172 352066093 /nfs/dbraw/zinc/06/60/93/352066093.db2.gz BPXBNIFNIRBIQE-RYUDHWBXSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[NH+](C)[C@H]1CC[N@@H+](C)[C@@H](C)C1 334361172 352066095 /nfs/dbraw/zinc/06/60/95/352066095.db2.gz BPXBNIFNIRBIQE-RYUDHWBXSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[N@@H+](C)[C@H]1CC[NH+](C)[C@@H](C)C1 334361172 352066097 /nfs/dbraw/zinc/06/60/97/352066097.db2.gz BPXBNIFNIRBIQE-RYUDHWBXSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[N@H+](C)[C@H]1CC[NH+](C)[C@@H](C)C1 334361172 352066098 /nfs/dbraw/zinc/06/60/98/352066098.db2.gz BPXBNIFNIRBIQE-RYUDHWBXSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[NH+](C)[C@@H]1CC[N@H+](C)[C@H](C)C1 334361176 352066107 /nfs/dbraw/zinc/06/61/07/352066107.db2.gz BPXBNIFNIRBIQE-VXGBXAGGSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[NH+](C)[C@@H]1CC[N@@H+](C)[C@H](C)C1 334361176 352066108 /nfs/dbraw/zinc/06/61/08/352066108.db2.gz BPXBNIFNIRBIQE-VXGBXAGGSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[N@@H+](C)[C@@H]1CC[NH+](C)[C@H](C)C1 334361176 352066110 /nfs/dbraw/zinc/06/61/10/352066110.db2.gz BPXBNIFNIRBIQE-VXGBXAGGSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[N@H+](C)[C@@H]1CC[NH+](C)[C@H](C)C1 334361176 352066111 /nfs/dbraw/zinc/06/61/11/352066111.db2.gz BPXBNIFNIRBIQE-VXGBXAGGSA-N 2 1 196.338 1.977 10 30 ADEEMP C=C(C)C[NH+](C)[C@@H]1CC[N@H+](C)[C@@H](C)C1 334361169 352066345 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GLJBKIPFBZTWLY-QWRGUYRKSA-N 2 1 196.338 1.786 10 30 ADEEMP C=CC(C)(C)C[NH2+][C@H]1C[NH2+]CC[C@H]1C 643492804 352967240 /nfs/dbraw/zinc/96/72/40/352967240.db2.gz GLJBKIPFBZTWLY-MNOVXSKESA-N 2 1 196.338 1.786 10 30 ADEEMP C=CC(C)(C)C[NH2+][C@@H]1C[NH2+]CC[C@@H]1C 643492806 352967263 /nfs/dbraw/zinc/96/72/63/352967263.db2.gz GLJBKIPFBZTWLY-WDEREUQCSA-N 2 1 196.338 1.786 10 30 ADEEMP C=CC[N@@H+]1CC[C@@H](C)[C@@H](C[NH3+])C1 167659534 371683604 /nfs/dbraw/zinc/68/36/04/371683604.db2.gz HNUCQMPKQIVRPZ-ZJUUUORDSA-N 2 1 168.284 1.089 10 30 ADEEMP C#CC[N@@H+]1CCC[C@@H]([C@H]2CCC[NH2+]2)C1 250662002 371735171 /nfs/dbraw/zinc/73/51/71/371735171.db2.gz QGZRUHCAUGFJFN-VXGBXAGGSA-N 2 1 192.306 1.084 10 30 ADEEMP C#CC[N@H+]1CCC[C@@H]([C@H]2CCC[NH2+]2)C1 250662002 371735174 /nfs/dbraw/zinc/73/51/74/371735174.db2.gz QGZRUHCAUGFJFN-VXGBXAGGSA-N 2 1 192.306 1.084 10 30 ADEEMP C#CC[N@@H+]1CCC[C@H]([C@H]2CCC[NH2+]2)C1 250662001 371735219 /nfs/dbraw/zinc/73/52/19/371735219.db2.gz QGZRUHCAUGFJFN-NWDGAFQWSA-N 2 1 192.306 1.084 10 30 ADEEMP C#CC[N@H+]1CCC[C@H]([C@H]2CCC[NH2+]2)C1 250662001 371735225 /nfs/dbraw/zinc/73/52/25/371735225.db2.gz QGZRUHCAUGFJFN-NWDGAFQWSA-N 2 1 192.306 1.084 10 30 ADEEMP CC#CC[N@H+](C)CCn1cc[nH+]c1C 645262385 371960946 /nfs/dbraw/zinc/96/09/46/371960946.db2.gz GJWDBMUXZAZMQU-UHFFFAOYSA-N 2 1 191.278 1.147 10 30 ADEEMP CC#CC[N@@H+](C)CCn1cc[nH+]c1C 645262385 371960954 /nfs/dbraw/zinc/96/09/54/371960954.db2.gz GJWDBMUXZAZMQU-UHFFFAOYSA-N 2 1 191.278 1.147 10 30 ADEEMP C=CCC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2CC1 306512808 375451962 /nfs/dbraw/zinc/45/19/62/375451962.db2.gz QQYORVIJEKGQFS-TXEJJXNPSA-N 2 1 194.322 1.494 10 30 ADEEMP C=CC[NH+]1CC[C@]2(CC[N@H+](C)C2)C1 306994143 375463617 /nfs/dbraw/zinc/46/36/17/375463617.db2.gz MTMYWBXTPWZTTP-NSHDSACASA-N 2 1 180.295 1.200 10 30 ADEEMP C=CC[N@H+]1CC[C@]2(CC[NH+](C)C2)C1 306994143 375463624 /nfs/dbraw/zinc/46/36/24/375463624.db2.gz MTMYWBXTPWZTTP-NSHDSACASA-N 2 1 180.295 1.200 10 30 ADEEMP C=CC[N@@H+]1CC[C@]2(CC[NH+](C)C2)C1 306994143 375463634 /nfs/dbraw/zinc/46/36/34/375463634.db2.gz MTMYWBXTPWZTTP-NSHDSACASA-N 2 1 180.295 1.200 10 30 ADEEMP C=CC[NH+]1CC[C@@]2(CC[N@H+](C)C2)C1 306994142 375463796 /nfs/dbraw/zinc/46/37/96/375463796.db2.gz MTMYWBXTPWZTTP-LLVKDONJSA-N 2 1 180.295 1.200 10 30 ADEEMP C=CC[N@H+]1CC[C@@]2(CC[NH+](C)C2)C1 306994142 375463799 /nfs/dbraw/zinc/46/37/99/375463799.db2.gz MTMYWBXTPWZTTP-LLVKDONJSA-N 2 1 180.295 1.200 10 30 ADEEMP C=CC[N@@H+]1CC[C@@]2(CC[NH+](C)C2)C1 306994142 375463806 /nfs/dbraw/zinc/46/38/06/375463806.db2.gz MTMYWBXTPWZTTP-LLVKDONJSA-N 2 1 180.295 1.200 10 30 ADEEMP C=CC[N@@H+](C)CCCc1c[nH+]cn1C 653623523 409375109 /nfs/dbraw/zinc/37/51/09/409375109.db2.gz HMICJFQYCAYPKA-UHFFFAOYSA-N 2 1 193.294 1.471 10 30 ADEEMP C=CC[N@H+](C)CCCc1c[nH+]cn1C 653623523 409375113 /nfs/dbraw/zinc/37/51/13/409375113.db2.gz HMICJFQYCAYPKA-UHFFFAOYSA-N 2 1 193.294 1.471 10 30 ADEEMP C=CC[NH+](CC=C)C[C@]1(C)CC[NH2+]C1 62910703 409401320 /nfs/dbraw/zinc/40/13/20/409401320.db2.gz KIHGGAYEKYMGFM-GFCCVEGCSA-N 2 1 194.322 1.660 10 30 ADEEMP C=CC[NH+](CC=C)C[C@@]1(C)CC[NH2+]C1 62910702 409402529 /nfs/dbraw/zinc/40/25/29/409402529.db2.gz KIHGGAYEKYMGFM-LBPRGKRZSA-N 2 1 194.322 1.660 10 30 ADEEMP C=CC[N@@H+]1CCCC[C@H]1CC[NH3+] 70534369 409427846 /nfs/dbraw/zinc/42/78/46/409427846.db2.gz IBWDZOUTXXSJNO-JTQLQIEISA-N 2 1 168.284 1.376 10 30 ADEEMP C=CCC[NH2+]C1CC[NH+](C)CC1 70591574 409428228 /nfs/dbraw/zinc/42/82/28/409428228.db2.gz IEGCFNWMBVHINY-UHFFFAOYSA-N 2 1 168.284 1.246 10 30 ADEEMP C=CC[N@@H+]1CCCC[C@@H]1CC[NH3+] 70534368 409428261 /nfs/dbraw/zinc/42/82/61/409428261.db2.gz IBWDZOUTXXSJNO-SNVBAGLBSA-N 2 1 168.284 1.376 10 30 ADEEMP C=CCCC[N@@H+]1CCC[C@H]([NH3+])C1 70593235 409429855 /nfs/dbraw/zinc/42/98/55/409429855.db2.gz CMOOYVVPPLJQSZ-JTQLQIEISA-N 2 1 168.284 1.376 10 30 ADEEMP C=CCC[N@H+](C)C1CC[NH2+]CC1 70593207 409430022 /nfs/dbraw/zinc/43/00/22/409430022.db2.gz GXQGJBUSJXOZOV-UHFFFAOYSA-N 2 1 168.284 1.246 10 30 ADEEMP C=CCCC[N@@H+]1CCC[C@@H]([NH3+])C1 70593236 409430985 /nfs/dbraw/zinc/43/09/85/409430985.db2.gz CMOOYVVPPLJQSZ-SNVBAGLBSA-N 2 1 168.284 1.376 10 30 ADEEMP C=CCC[N@@H+]1CC[C@@H](C[NH2+]C)C1 70593305 409431320 /nfs/dbraw/zinc/43/13/20/409431320.db2.gz HFMLPBYNKIJATC-JTQLQIEISA-N 2 1 168.284 1.104 10 30 ADEEMP C=CCC[N@@H+]1CC[C@H](C[NH2+]C)C1 70593306 409431613 /nfs/dbraw/zinc/43/16/13/409431613.db2.gz HFMLPBYNKIJATC-SNVBAGLBSA-N 2 1 168.284 1.104 10 30 ADEEMP C=CCC[N@H+](C)C1C[C@@H]2CC[C@H](C1)[NH2+]2 70593229 409431820 /nfs/dbraw/zinc/43/18/20/409431820.db2.gz JXEWIHKBHSQDSS-FOSCPWQOSA-N 2 1 194.322 1.777 10 30 ADEEMP C=CCC[N@H+](C)CCc1cncn1C 656501718 409438299 /nfs/dbraw/zinc/43/82/99/409438299.db2.gz OBMUPHASOPRBGC-UHFFFAOYSA-N 2 1 193.294 1.471 10 30 ADEEMP C=CC[N@H+](C)C[C@@]1(C)CC[NH2+]C1 131437929 409485491 /nfs/dbraw/zinc/48/54/91/409485491.db2.gz IDSLVLOCVALNSW-JTQLQIEISA-N 2 1 168.284 1.104 10 30 ADEEMP C=CC[N@H+](C)C[C@]1(C)CC[NH2+]C1 131438093 409487577 /nfs/dbraw/zinc/48/75/77/409487577.db2.gz IDSLVLOCVALNSW-SNVBAGLBSA-N 2 1 168.284 1.104 10 30 ADEEMP C=CCCC[N@H+]1CCC[C@H]1C[NH3+] 133242499 409494264 /nfs/dbraw/zinc/49/42/64/409494264.db2.gz DJDKTNWBLMSQPH-JTQLQIEISA-N 2 1 168.284 1.376 10 30 ADEEMP C=CCCC[N@@H+]1CCC[C@H]1C[NH3+] 133242499 409494265 /nfs/dbraw/zinc/49/42/65/409494265.db2.gz DJDKTNWBLMSQPH-JTQLQIEISA-N 2 1 168.284 1.376 10 30 ADEEMP C=CCCC[N@H+]1CCC[C@@H]1C[NH3+] 133242297 409495640 /nfs/dbraw/zinc/49/56/40/409495640.db2.gz DJDKTNWBLMSQPH-SNVBAGLBSA-N 2 1 168.284 1.376 10 30 ADEEMP C=CCCC[N@@H+]1CCC[C@@H]1C[NH3+] 133242297 409495641 /nfs/dbraw/zinc/49/56/41/409495641.db2.gz DJDKTNWBLMSQPH-SNVBAGLBSA-N 2 1 168.284 1.376 10 30 ADEEMP C=CCC[N@@H+]1CC[C@@H]([NH3+])C[C@@H]1C 133617017 409496725 /nfs/dbraw/zinc/49/67/25/409496725.db2.gz DCJWNQWSMUQGGQ-VHSXEESVSA-N 2 1 168.284 1.374 10 30 ADEEMP C=CCC[N@@H+]1CC[C@H]([NH3+])C[C@@H]1C 133617456 409496785 /nfs/dbraw/zinc/49/67/85/409496785.db2.gz DCJWNQWSMUQGGQ-UWVGGRQHSA-N 2 1 168.284 1.374 10 30 ADEEMP C=CCC[N@@H+]1CC[C@@H]([NH3+])C[C@H]1C 133616846 409497706 /nfs/dbraw/zinc/49/77/06/409497706.db2.gz DCJWNQWSMUQGGQ-NXEZZACHSA-N 2 1 168.284 1.374 10 30 ADEEMP C=CCC[N@@H+]1CC[C@H]([NH3+])C[C@H]1C 133617234 409497987 /nfs/dbraw/zinc/49/79/87/409497987.db2.gz DCJWNQWSMUQGGQ-ZJUUUORDSA-N 2 1 168.284 1.374 10 30 ADEEMP C=CCC[N@H+]1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 307135806 409620588 /nfs/dbraw/zinc/62/05/88/409620588.db2.gz RURMDLWQCKBSRJ-AXFHLTTASA-N 2 1 180.295 1.232 10 30 ADEEMP C=CCC[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 307135808 409621033 /nfs/dbraw/zinc/62/10/33/409621033.db2.gz RURMDLWQCKBSRJ-GARJFASQSA-N 2 1 180.295 1.232 10 30 ADEEMP C=CCC[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 307135807 409621844 /nfs/dbraw/zinc/62/18/44/409621844.db2.gz RURMDLWQCKBSRJ-DCAQKATOSA-N 2 1 180.295 1.232 10 30 ADEEMP C=CCC[N@H+]1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 307135809 409622372 /nfs/dbraw/zinc/62/23/72/409622372.db2.gz RURMDLWQCKBSRJ-HBNTYKKESA-N 2 1 180.295 1.232 10 30 ADEEMP C=CCCCC[NH2+][C@H]1CC[NH2+]C1 308036951 409680328 /nfs/dbraw/zinc/68/03/28/409680328.db2.gz LAHWVLPOYJBWDF-JTQLQIEISA-N 2 1 168.284 1.294 10 30 ADEEMP C=CCCCC[NH2+][C@@H]1CC[NH2+]C1 308036956 409680772 /nfs/dbraw/zinc/68/07/72/409680772.db2.gz LAHWVLPOYJBWDF-SNVBAGLBSA-N 2 1 168.284 1.294 10 30 ADEEMP C=CCCC[N@@H+]1CC2CC1(C[NH3+])C2 662307703 409716320 /nfs/dbraw/zinc/71/63/20/409716320.db2.gz POSCMPXUYRIINC-UHFFFAOYSA-N 2 1 180.295 1.376 10 30 ADEEMP C=CCCC[N@H+]1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 308594611 409740548 /nfs/dbraw/zinc/74/05/48/409740548.db2.gz XUHJUGRYDRISMJ-QJPTWQEYSA-N 2 1 194.322 1.622 10 30 ADEEMP C=CCCC[N@H+]1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 308594614 409740589 /nfs/dbraw/zinc/74/05/89/409740589.db2.gz XUHJUGRYDRISMJ-TUAOUCFPSA-N 2 1 194.322 1.622 10 30 ADEEMP C=CCCC[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 308594612 409740613 /nfs/dbraw/zinc/74/06/13/409740613.db2.gz XUHJUGRYDRISMJ-SDDRHHMPSA-N 2 1 194.322 1.622 10 30 ADEEMP C=CCCC[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 308594613 409740942 /nfs/dbraw/zinc/74/09/42/409740942.db2.gz XUHJUGRYDRISMJ-SRVKXCTJSA-N 2 1 194.322 1.622 10 30 ADEEMP C=CC[N@H+](CC)[C@H]1CCC[NH2+]CC1 308736328 409754754 /nfs/dbraw/zinc/75/47/54/409754754.db2.gz LNAMUGLCECUCTC-NSHDSACASA-N 2 1 182.311 1.636 10 30 ADEEMP C=CC[N@H+](CC)[C@@H]1CCC[NH2+]CC1 308736327 409754896 /nfs/dbraw/zinc/75/48/96/409754896.db2.gz LNAMUGLCECUCTC-LLVKDONJSA-N 2 1 182.311 1.636 10 30 ADEEMP C=CCCC[N@H+](C)C1CC([NH3+])C1 384712812 409912702 /nfs/dbraw/zinc/91/27/02/409912702.db2.gz DYVSAKCEROSXFZ-UHFFFAOYSA-N 2 1 168.284 1.374 10 30 ADEEMP C=CC(C)(C)C[NH2+][C@@H]1CC[NH2+]C1 384967782 409922407 /nfs/dbraw/zinc/92/24/07/409922407.db2.gz OSKSQCFZQZZKSW-SECBINFHSA-N 2 1 168.284 1.150 10 30 ADEEMP C=CC(C)(C)C[NH2+][C@H]1CC[NH2+]C1 384967783 409922458 /nfs/dbraw/zinc/92/24/58/409922458.db2.gz OSKSQCFZQZZKSW-VIFPVBQESA-N 2 1 168.284 1.150 10 30 ADEEMP C=CC[NH2+]CCn1cc[nH+]c1CCC 69964827 572162933 /nfs/dbraw/zinc/16/29/33/572162933.db2.gz SBAZNVVFCWZKIB-UHFFFAOYSA-N 2 1 193.294 1.611 10 30 ADEEMP C#CCCC[N@@H+]1CCC[C@H]2C[NH2+]C[C@H]21 299893879 572830494 /nfs/dbraw/zinc/83/04/94/572830494.db2.gz PXTQHPBUXLYFTE-NWDGAFQWSA-N 2 1 192.306 1.084 10 30 ADEEMP C#CCCC[N@H+]1CCC[C@H]2C[NH2+]C[C@H]21 299893879 572830496 /nfs/dbraw/zinc/83/04/96/572830496.db2.gz PXTQHPBUXLYFTE-NWDGAFQWSA-N 2 1 192.306 1.084 10 30 ADEEMP C=CC[N@H+](CC)[C@H](C)CC[NH2+]C 132024930 573184279 /nfs/dbraw/zinc/18/42/79/573184279.db2.gz VSOMZRKXCKOZJB-SNVBAGLBSA-N 2 1 170.300 1.492 10 30 ADEEMP C=CC[N@H+](CCC)[C@@H]1CC[C@@H]1C[NH2+]C 132073092 573200735 /nfs/dbraw/zinc/20/07/35/573200735.db2.gz QRTHKAUWMSBFOR-VXGBXAGGSA-N 2 1 196.338 1.882 10 30 ADEEMP C#CC(C)(C)[NH2+]C[C@@H]1CCC[N@@H+](C)C1 69678363 573203366 /nfs/dbraw/zinc/20/33/66/573203366.db2.gz ZZDHWSWLOOOZTK-NSHDSACASA-N 2 1 194.322 1.330 10 30 ADEEMP C#CC(C)(C)[NH2+]C[C@@H]1CCC[N@H+](C)C1 69678363 573203372 /nfs/dbraw/zinc/20/33/72/573203372.db2.gz ZZDHWSWLOOOZTK-NSHDSACASA-N 2 1 194.322 1.330 10 30 ADEEMP C=CC[N@@H+](C(C)C)[C@H](C)CC[NH2+]C 132095555 573205557 /nfs/dbraw/zinc/20/55/57/573205557.db2.gz DVFXWHJBICVDBG-LLVKDONJSA-N 2 1 184.327 1.881 10 30 ADEEMP C=CC[N@H+](CCC)[C@H]1CC[C@@H]1C[NH3+] 132084949 573205997 /nfs/dbraw/zinc/20/59/97/573205997.db2.gz YWFUGBODCDKSLE-MNOVXSKESA-N 2 1 182.311 1.622 10 30 ADEEMP C#CCC[NH2+][C@]1(C[NH3+])CCC1(C)C 308224931 573209166 /nfs/dbraw/zinc/20/91/66/573209166.db2.gz QHICUEJGLDDUCK-NSHDSACASA-N 2 1 180.295 1.117 10 30 ADEEMP C=CC[N@H+](C1CC1)[C@H](C[NH3+])C(C)C 132120609 573213017 /nfs/dbraw/zinc/21/30/17/573213017.db2.gz PMIHWBRLUAWQMP-LLVKDONJSA-N 2 1 182.311 1.620 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@H](C[NH3+])C(C)C 132120609 573213022 /nfs/dbraw/zinc/21/30/22/573213022.db2.gz PMIHWBRLUAWQMP-LLVKDONJSA-N 2 1 182.311 1.620 10 30 ADEEMP C=CC[N@H+](C(C)C)[C@@H](C)[C@@H](C)C[NH3+] 132115759 573213214 /nfs/dbraw/zinc/21/32/14/573213214.db2.gz DOYHNVFROABRCF-QWRGUYRKSA-N 2 1 184.327 1.866 10 30 ADEEMP C#CC[NH2+]CCC[NH+]1CCCCCC1 308520579 573225188 /nfs/dbraw/zinc/22/51/88/573225188.db2.gz ONNMIUPNWPJBCO-UHFFFAOYSA-N 2 1 194.322 1.475 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@H](C)[C@@H](C)C[NH2+]C 132138323 573225589 /nfs/dbraw/zinc/22/55/89/573225589.db2.gz NOYWUDVIUUMHCG-WDEREUQCSA-N 2 1 196.338 1.881 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@@H]1CC[C@H]1C[NH2+]C 132140296 573225793 /nfs/dbraw/zinc/22/57/93/573225793.db2.gz NEBAVQZXFNYDFP-CMPLNLGQSA-N 2 1 194.322 1.635 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@H]1CC[C@H]1C[NH2+]C 132139880 573225831 /nfs/dbraw/zinc/22/58/31/573225831.db2.gz NEBAVQZXFNYDFP-JQWIXIFHSA-N 2 1 194.322 1.635 10 30 ADEEMP C=CC[N@@H+](C1CC1)[C@@H](C)[C@@H](C)C[NH2+]C 132138668 573225946 /nfs/dbraw/zinc/22/59/46/573225946.db2.gz NOYWUDVIUUMHCG-QWRGUYRKSA-N 2 1 196.338 1.881 10 30 ADEEMP C=CC[N@H+](CC(C)(C)C[NH2+]C)C1CC1 132137244 573229887 /nfs/dbraw/zinc/22/98/87/573229887.db2.gz ZUGAQVMHQNEHDA-UHFFFAOYSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[N@@H+]1CCC[NH2+]CC[C@@H]1C 259386819 573239401 /nfs/dbraw/zinc/23/94/01/573239401.db2.gz LNGHNNMPVUUWTP-JTQLQIEISA-N 2 1 168.284 1.246 10 30 ADEEMP C=CC[N@H+](CC)C[C@H]1CC[NH2+]C[C@H]1C 308522598 573247216 /nfs/dbraw/zinc/24/72/16/573247216.db2.gz IINATPWBXPRCCT-VXGBXAGGSA-N 2 1 196.338 1.740 10 30 ADEEMP C=CC[N@H+](CC)C[C@@H]1CC[NH2+]C[C@H]1C 308522593 573247280 /nfs/dbraw/zinc/24/72/80/573247280.db2.gz IINATPWBXPRCCT-NEPJUHHUSA-N 2 1 196.338 1.740 10 30 ADEEMP C=C[C@H](N)c1cc(N(C)C)cc[nH+]1 238318031 573251563 /nfs/dbraw/zinc/25/15/63/573251563.db2.gz CDEKFFLTHIISPD-VIFPVBQESA-N 2 1 177.251 1.333 10 30 ADEEMP C=C(C[NH3+])C[C@H]1CCC[N@@H+]1C(C)C 258271302 573272238 /nfs/dbraw/zinc/27/22/38/573272238.db2.gz RWANFVVTUUJFEV-LLVKDONJSA-N 2 1 182.311 1.764 10 30 ADEEMP C=C(CC[NH3+])C[C@H]1CCCC[N@@H+]1C 257996792 573294943 /nfs/dbraw/zinc/29/49/43/573294943.db2.gz ABIVHULAPPTGQL-LLVKDONJSA-N 2 1 182.311 1.766 10 30 ADEEMP C=C(C[NH2+]C)C[C@H]1CC[N@@H+](C)C1 258284011 573298438 /nfs/dbraw/zinc/29/84/38/573298438.db2.gz STUCFTONSCLLFU-SNVBAGLBSA-N 2 1 168.284 1.104 10 30 ADEEMP C=CC[N@@H+]1CC[C@@H](C[NH2+]C)C(C)(C)C1 259407445 573299079 /nfs/dbraw/zinc/29/90/79/573299079.db2.gz YHQQXEPNRAUYPK-NSHDSACASA-N 2 1 196.338 1.740 10 30 ADEEMP C=C(CC[NH3+])C[C@H]1CCC[N@H+](C)C1 258286112 573302800 /nfs/dbraw/zinc/30/28/00/573302800.db2.gz SWLNTADYYCHIIN-LLVKDONJSA-N 2 1 182.311 1.623 10 30 ADEEMP C=C(CC[NH3+])C[C@@H]1CCC[N@H+](C)C1 258286113 573302984 /nfs/dbraw/zinc/30/29/84/573302984.db2.gz SWLNTADYYCHIIN-NSHDSACASA-N 2 1 182.311 1.623 10 30 ADEEMP C=C(C[NH3+])[C@H]1CCC[N@@H+]1C(C)C 258001004 573313483 /nfs/dbraw/zinc/31/34/83/573313483.db2.gz AKGSTZDARFIHML-SNVBAGLBSA-N 2 1 168.284 1.374 10 30 ADEEMP C=C(C[NH2+]C)[C@H]1CCC[N@@H+](C)C1 258002953 573329369 /nfs/dbraw/zinc/32/93/69/573329369.db2.gz ANPMGQHSUKCGJV-JTQLQIEISA-N 2 1 168.284 1.104 10 30 ADEEMP C[NH2+]CC#CC[C@H]1CCC[N@H+]1C(C)C 258007066 573334752 /nfs/dbraw/zinc/33/47/52/573334752.db2.gz AVFRAEUHLFGMKP-LBPRGKRZSA-N 2 1 194.322 1.472 10 30 ADEEMP CC#CCC[NH2+][C@@]1(C[NH3+])CCC1(C)C 308560843 573338012 /nfs/dbraw/zinc/33/80/12/573338012.db2.gz XEAUBRBAHKQFMR-GFCCVEGCSA-N 2 1 194.322 1.507 10 30 ADEEMP [NH3+]CCCC/[NH+]=C\c1ccc(F)cc1 308357796 573347667 /nfs/dbraw/zinc/34/76/67/573347667.db2.gz UXSOUSBIONVWMA-ZROIWOOFSA-N 2 1 194.253 1.984 10 30 ADEEMP C=C(C)C[N@@H+](CC)CCC1C[NH2+]C1 129465579 573348649 /nfs/dbraw/zinc/34/86/49/573348649.db2.gz UXGFJBNEWIKGKT-UHFFFAOYSA-N 2 1 182.311 1.494 10 30 ADEEMP C=C(C[NH3+])[C@H]1CCCC[N@@H+]1C(C)C 258323794 573370498 /nfs/dbraw/zinc/37/04/98/573370498.db2.gz WIPQHQJPLZOQHJ-LLVKDONJSA-N 2 1 182.311 1.764 10 30 ADEEMP C#CC[N@@H+](C)CC[C@@H]1CCCC[C@H]1[NH3+] 308566784 573384399 /nfs/dbraw/zinc/38/43/99/573384399.db2.gz IBORZFJIWWCVNU-NWDGAFQWSA-N 2 1 194.322 1.459 10 30 ADEEMP C=C(CC[NH2+]C)C[C@@H]1CCC[N@H+]1C 258013650 573388877 /nfs/dbraw/zinc/38/88/77/573388877.db2.gz BFYVIKVOLFCCDG-NSHDSACASA-N 2 1 182.311 1.636 10 30 ADEEMP C=CC[C@H](C)[C@@H](C[NH+]1CCCC1)[NH2+]C 715792208 573399517 /nfs/dbraw/zinc/39/95/17/573399517.db2.gz ACUWMLSZXPULDF-NWDGAFQWSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[C@H](C)[C@H](C[NH+]1CCCC1)[NH2+]C 715792211 573399057 /nfs/dbraw/zinc/39/90/57/573399057.db2.gz ACUWMLSZXPULDF-RYUDHWBXSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CC[NH2+][C@@H]1CC[N@H+](C)C[C@H]1CCC 308573449 573399147 /nfs/dbraw/zinc/39/91/47/573399147.db2.gz CSIJSPHAQYIEKL-VXGBXAGGSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CCC[N@H+](C)C[C@@H]1CC[NH2+]C[C@H]1C 393664455 573399724 /nfs/dbraw/zinc/39/97/24/573399724.db2.gz FEZLPNGCDJCWPF-NEPJUHHUSA-N 2 1 196.338 1.740 10 30 ADEEMP C=CC[NH2+][C@H]1CC[N@H+](C)C[C@@H]1CCC 308573438 573399780 /nfs/dbraw/zinc/39/97/80/573399780.db2.gz CSIJSPHAQYIEKL-RYUDHWBXSA-N 2 1 196.338 1.882 10 30 ADEEMP C=CCC[N@H+](C)C[C@H]1CC[NH2+]C[C@@H]1C 393664457 573400121 /nfs/dbraw/zinc/40/01/21/573400121.db2.gz FEZLPNGCDJCWPF-NWDGAFQWSA-N 2 1 196.338 1.740 10 30 ADEEMP C=CC[C@@H](C)[C@H](C[NH+]1CCCC1)[NH2+]C 715792206 573400192 /nfs/dbraw/zinc/40/01/92/573400192.db2.gz ACUWMLSZXPULDF-NEPJUHHUSA-N 2 1 196.338 1.882 10 30 ADEEMP C[C@H](C#N)C[NH2+][C@H]1CCC[C@H]([NH3+])C1 86404016 573412712 /nfs/dbraw/zinc/41/27/12/573412712.db2.gz KNFRQPSSGISNNR-UTLUCORTSA-N 2 1 181.283 1.006 10 30 ADEEMP C=CCC[N@@H+]1C[C@@H]2CCC[C@@]2(C[NH3+])C1 308578850 573412841 /nfs/dbraw/zinc/41/28/41/573412841.db2.gz OCBIYTHJBLEUCO-NWDGAFQWSA-N 2 1 194.322 1.623 10 30 ADEEMP C=C(C[NH3+])[C@@H]1CC[N@H+](C(C)C)C1 258026275 573424344 /nfs/dbraw/zinc/42/43/44/573424344.db2.gz BTMSZMVFPQYUCL-SNVBAGLBSA-N 2 1 168.284 1.232 10 30 ADEEMP C=CC[N@@H+]1CCC[NH2+]CC(C)(C)C1 259446732 573431117 /nfs/dbraw/zinc/43/11/17/573431117.db2.gz OYDQYALCTRBKSS-UHFFFAOYSA-N 2 1 182.311 1.494 10 30 ADEEMP C=C(C)C[N@H+]1CCC[C@H](CC[NH3+])C1 69724330 573434494 /nfs/dbraw/zinc/43/44/94/573434494.db2.gz UPFXSKVIRONIEG-LLVKDONJSA-N 2 1 182.311 1.623 10 30 ADEEMP C#CCC[N@@H+]1C[C@H](C[NH3+])CC[C@@H]1C 69728926 573457130 /nfs/dbraw/zinc/45/71/30/573457130.db2.gz QDDOQSVXJQYNQQ-QWRGUYRKSA-N 2 1 180.295 1.069 10 30 ADEEMP C#CCC[N@@H+]1C[C@H](C[NH3+])CC[C@H]1C 69728924 573457439 /nfs/dbraw/zinc/45/74/39/573457439.db2.gz QDDOQSVXJQYNQQ-MNOVXSKESA-N 2 1 180.295 1.069 10 30 ADEEMP C=CC[N@@H+]1C[C@@H](CC[NH3+])CC1(C)C 259453880 573457520 /nfs/dbraw/zinc/45/75/20/573457520.db2.gz PLSPSQHDQDDXII-JTQLQIEISA-N 2 1 182.311 1.622 10 30 ADEEMP C#CC[NH2+][C@@]1(C[NH3+])CC(C)(C)C[C@@H]1C 235600882 573468026 /nfs/dbraw/zinc/46/80/26/573468026.db2.gz SFDISRQTUKFDDN-CMPLNLGQSA-N 2 1 194.322 1.363 10 30 ADEEMP C=C(CC)C[NH2+]CCn1cc[nH+]c1C 308584919 573470141 /nfs/dbraw/zinc/47/01/41/573470141.db2.gz HYSCETBKZVNICU-UHFFFAOYSA-N 2 1 193.294 1.747 10 30 ADEEMP C=CCC[N@H+](C)C[C@H]1CC[C@H](C[NH3+])O1 308585028 573473886 /nfs/dbraw/zinc/47/38/86/573473886.db2.gz LUPGATWOOSSBGO-GHMZBOCLSA-N 2 1 198.310 1.001 10 30 ADEEMP C=CCC[N@H+](C)C[C@@H]1CC[C@@H](C[NH3+])O1 308585030 573473971 /nfs/dbraw/zinc/47/39/71/573473971.db2.gz LUPGATWOOSSBGO-QWRGUYRKSA-N 2 1 198.310 1.001 10 30 ADEEMP C=CCC[N@H+](C)C[C@@H]1CC[C@H](C[NH3+])O1 308585029 573474459 /nfs/dbraw/zinc/47/44/59/573474459.db2.gz LUPGATWOOSSBGO-MNOVXSKESA-N 2 1 198.310 1.001 10 30 ADEEMP C#C[C@@H](C)[NH2+][C@](C[NH3+])(CCC)C1CC1 308594337 573474920 /nfs/dbraw/zinc/47/49/20/573474920.db2.gz QUTPKVUJEHXDCM-PWSUYJOCSA-N 2 1 194.322 1.505 10 30 ADEEMP CC#CC[NH2+][C@@](C[NH3+])(CCC)C1CC1 308599873 573486071 /nfs/dbraw/zinc/48/60/71/573486071.db2.gz UJFJGADKHAYHGO-GFCCVEGCSA-N 2 1 194.322 1.507 10 30 ADEEMP CC#CC[NH2+][C@](C[NH3+])(CCC)C1CC1 308599874 573486489 /nfs/dbraw/zinc/48/64/89/573486489.db2.gz UJFJGADKHAYHGO-LBPRGKRZSA-N 2 1 194.322 1.507 10 30 ADEEMP C#CC[N@H+](CCC[NH2+]CC)CC1CC1 130246021 573499735 /nfs/dbraw/zinc/49/97/35/573499735.db2.gz MNNPZYSQAXSDMK-UHFFFAOYSA-N 2 1 194.322 1.331 10 30 ADEEMP C[C@H](CC(C)(C)C)[N@@H+](C)CC#CC[NH3+] 717456848 573499870 /nfs/dbraw/zinc/49/98/70/573499870.db2.gz LQSRCLXPJATAAE-LLVKDONJSA-N 2 1 196.338 1.705 10 30 ADEEMP C#CC[N@H+](CC1CC1)CC1([NH3+])CCC1 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