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WSVFCHOWACCVMC-JGVFFNPUSA-N 0 3 186.255 0.178 10 0 ACAEHN C[C@H]([NH2+][C@@H]1CCC[C@@H]1CN)C(=O)[O-] 84220780 572515803 /nfs/dbraw/zinc/51/58/03/572515803.db2.gz GRGLMTJKOZLIPO-XLPZGREQSA-N 0 3 186.255 0.177 10 0 ACAEHN OC[C@@H]1COCCN1[C@@H]1CC[C@@H]2C[C@@H]21 250671517 572516347 /nfs/dbraw/zinc/51/63/47/572516347.db2.gz UWNBSMHCVCPJGQ-CHWFTXMASA-N 0 3 197.278 0.478 10 0 ACAEHN NC(=O)NC[C@@H](N)c1ccccc1 62838335 572516585 /nfs/dbraw/zinc/51/65/85/572516585.db2.gz HDNDQPABFCOXJM-MRVPVSSYSA-N 0 3 179.223 0.355 10 0 ACAEHN CC[C@@H](N)c1cc2nc(C)nn2cn1 74272246 572516668 /nfs/dbraw/zinc/51/66/68/572516668.db2.gz HXCQSPAZBSMQQI-SSDOTTSWSA-N 0 3 191.238 0.843 10 0 ACAEHN NC(=O)NC[C@H](N)c1ccccc1 62838336 572516772 /nfs/dbraw/zinc/51/67/72/572516772.db2.gz HDNDQPABFCOXJM-QMMMGPOBSA-N 0 3 179.223 0.355 10 0 ACAEHN C[C@H](CNC1CCC1)S(C)(=O)=O 308051139 572516930 /nfs/dbraw/zinc/51/69/30/572516930.db2.gz SBNIINTUHNNTFW-SSDOTTSWSA-N 0 3 191.296 0.562 10 0 ACAEHN CCc1cc(CN[C@H](C)CO)n(C)n1 84243944 572516959 /nfs/dbraw/zinc/51/69/59/572516959.db2.gz WLQLMDUUWGCBRP-MRVPVSSYSA-N 0 3 197.282 0.453 10 0 ACAEHN CC[C@H](F)CNC(C)(CO)CO 308051942 572519574 /nfs/dbraw/zinc/51/95/74/572519574.db2.gz SKSZBPJVBJFGMC-ZETCQYMHSA-N 0 3 179.235 0.067 10 0 ACAEHN Cc1nc2cccnn2c1[C@H](N)CO 74269635 572517071 /nfs/dbraw/zinc/51/70/71/572517071.db2.gz PQQPQOWIMLNHHL-SSDOTTSWSA-N 0 3 192.222 0.030 10 0 ACAEHN CC(C)[C@@H](N)c1ncnn2cnnc12 74269602 572517087 /nfs/dbraw/zinc/51/70/87/572517087.db2.gz KUHFICMVBHNELG-ZCFIWIBFSA-N 0 3 192.226 0.175 10 0 ACAEHN Cc1ncc2c(n1)CCN(C)[C@@H]2CN 74268806 572517098 /nfs/dbraw/zinc/51/70/98/572517098.db2.gz AQRMBJLVIOYAQR-SNVBAGLBSA-N 0 3 192.266 0.273 10 0 ACAEHN C[C@@H](O)[C@H](N)c1cnc2cnccn12 74269639 572517250 /nfs/dbraw/zinc/51/72/50/572517250.db2.gz LCBANTCQCRNOFA-MUWHJKNJSA-N 0 3 192.222 0.110 10 0 ACAEHN C[C@@H](O)[C@@H](N)c1ccc2nc[nH]c2n1 74269633 572517268 /nfs/dbraw/zinc/51/72/68/572517268.db2.gz POBQSEVKGHMCNX-SVGQVSJJSA-N 0 3 192.222 0.339 10 0 ACAEHN Cc1[nH]c(N)nc1-c1c[nH]c(CN)n1 74269610 572517319 /nfs/dbraw/zinc/51/73/19/572517319.db2.gz LDWJHJYRMUHXAZ-UHFFFAOYSA-N 0 3 192.226 0.149 10 0 ACAEHN CCOCC[C@H]1CN[C@@H](C)CC1=O 238280475 572517340 /nfs/dbraw/zinc/51/73/40/572517340.db2.gz LMSMYGUPPLYDEI-IUCAKERBSA-N 0 3 185.267 0.980 10 0 ACAEHN CCn1nc(C)cc1CNCCO 84243864 572517392 /nfs/dbraw/zinc/51/73/92/572517392.db2.gz UEHFPCGIQBHWBC-UHFFFAOYSA-N 0 3 183.255 0.293 10 0 ACAEHN C[C@H](O)[C@@H](N)c1ccc2nc[nH]c2n1 74269630 572517443 /nfs/dbraw/zinc/51/74/43/572517443.db2.gz POBQSEVKGHMCNX-YLWLKBPMSA-N 0 3 192.222 0.339 10 0 ACAEHN Cc1ncnc2c1CCN(C)[C@@H]2CN 74268670 572517461 /nfs/dbraw/zinc/51/74/61/572517461.db2.gz NRYRAHANHPSCQO-SECBINFHSA-N 0 3 192.266 0.273 10 0 ACAEHN CCn1nc(C)cc1CNC[C@@H](C)O 84243911 572517472 /nfs/dbraw/zinc/51/74/72/572517472.db2.gz IXJNYSIYBXWKOC-SECBINFHSA-N 0 3 197.282 0.682 10 0 ACAEHN CCn1nc(C)cc1CN[C@H](C)CO 84243939 572517480 /nfs/dbraw/zinc/51/74/80/572517480.db2.gz HIHURGNRQORPKY-SECBINFHSA-N 0 3 197.282 0.682 10 0 ACAEHN CCOCCNCc1cc(C)nn1C 84244063 572517518 /nfs/dbraw/zinc/51/75/18/572517518.db2.gz DKIPEIGDGNTRGB-UHFFFAOYSA-N 0 3 197.282 0.855 10 0 ACAEHN CC(C)[C@H](N)c1ncnn2cnnc12 74269600 572517757 /nfs/dbraw/zinc/51/77/57/572517757.db2.gz KUHFICMVBHNELG-LURJTMIESA-N 0 3 192.226 0.175 10 0 ACAEHN CCOC(=O)[C@](F)(CC)CN 238283008 572517791 /nfs/dbraw/zinc/51/77/91/572517791.db2.gz PCEVOAOMOAWHLF-ZETCQYMHSA-N 0 3 163.192 0.627 10 0 ACAEHN Cc1ncnc2c1CCN(C)[C@H]2CN 74268667 572517799 /nfs/dbraw/zinc/51/77/99/572517799.db2.gz NRYRAHANHPSCQO-VIFPVBQESA-N 0 3 192.266 0.273 10 0 ACAEHN CCOCC[C@H]1CN[C@H](C)CC1=O 238280493 572517800 /nfs/dbraw/zinc/51/78/00/572517800.db2.gz LMSMYGUPPLYDEI-BDAKNGLRSA-N 0 3 185.267 0.980 10 0 ACAEHN CC(C)O[C@H]1CNC[C@@H]1F 114488195 572517830 /nfs/dbraw/zinc/51/78/30/572517830.db2.gz QSOPAZFKUKGTTD-BQBZGAKWSA-N 0 3 147.193 0.721 10 0 ACAEHN Cc1cc(CNC[C@@H](C)CO)n(C)n1 84244768 572517920 /nfs/dbraw/zinc/51/79/20/572517920.db2.gz TWYQILPQLBBMDW-MRVPVSSYSA-N 0 3 197.282 0.447 10 0 ACAEHN C[C@@H](O)[C@@H](N)c1cnc2cccnn12 74269625 572517990 /nfs/dbraw/zinc/51/79/90/572517990.db2.gz IGOZUGGVZGJUDY-HZGVNTEJSA-N 0 3 192.222 0.110 10 0 ACAEHN NC[C@H](c1cccnn1)N1CCCC1 74268717 572518022 /nfs/dbraw/zinc/51/80/22/572518022.db2.gz GAGNKTIAVQXYSG-SNVBAGLBSA-N 0 3 192.266 0.572 10 0 ACAEHN CCn1nc(C)cc1CN[C@@H](C)CO 84243937 572518066 /nfs/dbraw/zinc/51/80/66/572518066.db2.gz HIHURGNRQORPKY-VIFPVBQESA-N 0 3 197.282 0.682 10 0 ACAEHN Cc1cc(CNC[C@H](C)CO)n(C)n1 84244769 572518278 /nfs/dbraw/zinc/51/82/78/572518278.db2.gz TWYQILPQLBBMDW-QMMMGPOBSA-N 0 3 197.282 0.447 10 0 ACAEHN C[C@@H](O)[C@H](N)c1cnc2cccnn12 74269620 572518427 /nfs/dbraw/zinc/51/84/27/572518427.db2.gz IGOZUGGVZGJUDY-MUWHJKNJSA-N 0 3 192.222 0.110 10 0 ACAEHN C[C@@H](O)[C@H](N)c1ccc2nc[nH]c2n1 74269629 572518478 /nfs/dbraw/zinc/51/84/78/572518478.db2.gz POBQSEVKGHMCNX-XRGYYRRGSA-N 0 3 192.222 0.339 10 0 ACAEHN Cc1nc([C@@H](N)CO)c2cccnn12 74269654 572519691 /nfs/dbraw/zinc/51/96/91/572519691.db2.gz VKMZUOMEYSAKOT-ZETCQYMHSA-N 0 3 192.222 0.030 10 0 ACAEHN C[C@H](N)c1ncnc2c1CCN(C)C2 74268702 572518954 /nfs/dbraw/zinc/51/89/54/572518954.db2.gz GXSHASDSVTUJIJ-ZETCQYMHSA-N 0 3 192.266 0.484 10 0 ACAEHN C[C@H](O)[C@H](N)c1cnc2cccnn12 74269617 572519014 /nfs/dbraw/zinc/51/90/14/572519014.db2.gz IGOZUGGVZGJUDY-RCOVLWMOSA-N 0 3 192.222 0.110 10 0 ACAEHN CN1CCc2nc3n(c21)CCC[C@@H]3N 74268840 572519027 /nfs/dbraw/zinc/51/90/27/572519027.db2.gz YPRALRDKTKXVNE-ZETCQYMHSA-N 0 3 192.266 0.669 10 0 ACAEHN CCn1nc(C)cc1CNC[C@H](C)O 84243913 572519041 /nfs/dbraw/zinc/51/90/41/572519041.db2.gz IXJNYSIYBXWKOC-VIFPVBQESA-N 0 3 197.282 0.682 10 0 ACAEHN CC[C@@H](F)CNC(C)(CO)CO 308051932 572519047 /nfs/dbraw/zinc/51/90/47/572519047.db2.gz SKSZBPJVBJFGMC-SSDOTTSWSA-N 0 3 179.235 0.067 10 0 ACAEHN CN1CCN(C(C)(C)C)[C@H](CO)C1 250691818 572519136 /nfs/dbraw/zinc/51/91/36/572519136.db2.gz KAUOIDTWCIKGQA-VIFPVBQESA-N 0 3 186.299 0.393 10 0 ACAEHN CCc1cc(CNCCO)n(CC)n1 84243861 572519217 /nfs/dbraw/zinc/51/92/17/572519217.db2.gz WZLPBHHAVHLCAG-UHFFFAOYSA-N 0 3 197.282 0.547 10 0 ACAEHN CCn1nc(C)cc1COC1CNC1 84245401 572519227 /nfs/dbraw/zinc/51/92/27/572519227.db2.gz LJBATPBUMXGLGW-UHFFFAOYSA-N 0 3 195.266 0.700 10 0 ACAEHN CCc1cc(CNCCO)n(C)n1 84243867 572519295 /nfs/dbraw/zinc/51/92/95/572519295.db2.gz NBASIUZMJAUHPN-UHFFFAOYSA-N 0 3 183.255 0.064 10 0 ACAEHN CN1CCc2nc3n(c21)CCC[C@H]3N 74268837 572519314 /nfs/dbraw/zinc/51/93/14/572519314.db2.gz YPRALRDKTKXVNE-SSDOTTSWSA-N 0 3 192.266 0.669 10 0 ACAEHN CCc1cc(CNCCOC)n(C)n1 84243568 572519734 /nfs/dbraw/zinc/51/97/34/572519734.db2.gz JQWRQXINRONQEX-UHFFFAOYSA-N 0 3 197.282 0.719 10 0 ACAEHN CN1CCc2oc3c(c2C1)CCNC3 74268929 572519366 /nfs/dbraw/zinc/51/93/66/572519366.db2.gz GNTMHFWFBQBJAN-UHFFFAOYSA-N 0 3 192.262 0.913 10 0 ACAEHN CCn1nc(C)cc1CNCCOC 84243566 572519464 /nfs/dbraw/zinc/51/94/64/572519464.db2.gz PFIVCLXSIIWCEQ-UHFFFAOYSA-N 0 3 197.282 0.947 10 0 ACAEHN Cc1nc2cccnn2c1[C@@H](N)CO 74269636 572519564 /nfs/dbraw/zinc/51/95/64/572519564.db2.gz PQQPQOWIMLNHHL-ZETCQYMHSA-N 0 3 192.222 0.030 10 0 ACAEHN CC(C)O[C@@H]1CNC[C@H]1F 114488196 572519606 /nfs/dbraw/zinc/51/96/06/572519606.db2.gz QSOPAZFKUKGTTD-RNFRBKRXSA-N 0 3 147.193 0.721 10 0 ACAEHN CCc1cc(CNC[C@H](C)O)n(C)n1 84243920 572519628 /nfs/dbraw/zinc/51/96/28/572519628.db2.gz KWYDVSSXRRDALR-QMMMGPOBSA-N 0 3 197.282 0.453 10 0 ACAEHN CN(C)[C@]1(CN)COc2ccccc21 74268893 572519647 /nfs/dbraw/zinc/51/96/47/572519647.db2.gz PJPGTBLTWWUGQE-LLVKDONJSA-N 0 3 192.262 0.795 10 0 ACAEHN CCc1cc(CNC[C@@H](C)O)n(C)n1 84243917 572519855 /nfs/dbraw/zinc/51/98/55/572519855.db2.gz KWYDVSSXRRDALR-MRVPVSSYSA-N 0 3 197.282 0.453 10 0 ACAEHN CN(C)[C@@]1(CN)COc2ccccc21 74268894 572519870 /nfs/dbraw/zinc/51/98/70/572519870.db2.gz PJPGTBLTWWUGQE-NSHDSACASA-N 0 3 192.262 0.795 10 0 ACAEHN C=CC(=O)N1CC[C@@H](N(C)C)C1 62967420 572519880 /nfs/dbraw/zinc/51/98/80/572519880.db2.gz CTIILOYEDRDEMD-MRVPVSSYSA-N 0 3 168.240 0.335 10 0 ACAEHN 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74309766 572623892 /nfs/dbraw/zinc/62/38/92/572623892.db2.gz IIJJGISJYUMMBK-UHFFFAOYSA-N 0 3 173.179 0.353 10 0 ACAEHN Nc1n[nH]c2cc3[nH]ccc3c-2n1 74309766 572623898 /nfs/dbraw/zinc/62/38/98/572623898.db2.gz IIJJGISJYUMMBK-UHFFFAOYSA-N 0 3 173.179 0.353 10 0 ACAEHN CN(C)CCc1cc(N)sn1 74310401 572623995 /nfs/dbraw/zinc/62/39/95/572623995.db2.gz GDGNYYANHJPNNK-UHFFFAOYSA-N 0 3 171.269 0.829 10 0 ACAEHN CN(C)[C@@H](CN)c1ccns1 74310402 572624013 /nfs/dbraw/zinc/62/40/13/572624013.db2.gz GLTQZIIQZQQLNU-LURJTMIESA-N 0 3 171.269 0.705 10 0 ACAEHN COC(=O)C[C@H](N)c1ccc(OC)[nH]1 238362325 572624067 /nfs/dbraw/zinc/62/40/67/572624067.db2.gz WKHFCTWHPYJGKO-LURJTMIESA-N 0 3 198.222 0.586 10 0 ACAEHN Cc1ccc([C@H](N)[C@H](O)CO)c(C)c1 713729354 572624095 /nfs/dbraw/zinc/62/40/95/572624095.db2.gz CMPNZONFFXBGRO-MNOVXSKESA-N 0 3 195.262 0.656 10 0 ACAEHN CN(C)CCc1o[nH]c(=O)c1N 74310542 572624108 /nfs/dbraw/zinc/62/41/08/572624108.db2.gz SFXGNUYXAZDJDH-UHFFFAOYSA-N 0 3 171.200 0.067 10 0 ACAEHN 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/nfs/dbraw/zinc/75/88/48/572758848.db2.gz GTYKBCJBSNATTC-LURJTMIESA-N 0 3 195.266 0.530 10 0 ACAEHN CC[C@H]([NH3+])Cc1nc(C)cc(=O)[n-]1 70949439 572758874 /nfs/dbraw/zinc/75/88/74/572758874.db2.gz PHTVINIPQYJSRU-ZETCQYMHSA-N 0 3 181.239 0.358 10 0 ACAEHN C[C@@H](C[NH3+])c1nc2c(c(=O)[n-]1)CCC2 70949384 572758962 /nfs/dbraw/zinc/75/89/62/572758962.db2.gz VBZFNLXWBCOSHM-LURJTMIESA-N 0 3 193.250 0.321 10 0 ACAEHN Cc1nc(CCC[NH3+])[n-]c(=O)c1C 70947814 572759057 /nfs/dbraw/zinc/75/90/57/572759057.db2.gz UNPFKXMEMNPQHT-UHFFFAOYSA-N 0 3 181.239 0.278 10 0 ACAEHN C/C=C\CCNC(=O)[C@@H](CN)OC 308116564 572759570 /nfs/dbraw/zinc/75/95/70/572759570.db2.gz AIXOCTHSCGHBMP-TUUFMJSCSA-N 0 3 186.255 0.043 10 0 ACAEHN Nc1c(F)ccc2c1C(=O)C[C@H]2N 713746233 572759586 /nfs/dbraw/zinc/75/95/86/572759586.db2.gz AZRYXXDUZLHDIL-ZCFIWIBFSA-N 0 3 180.182 0.994 10 0 ACAEHN Cc1cccc(C)c1[C@@H](N)[C@@H](O)CO 713745275 572759723 /nfs/dbraw/zinc/75/97/23/572759723.db2.gz WTNAVFIGGFQABI-ONGXEEELSA-N 0 3 195.262 0.656 10 0 ACAEHN CCN(OC)C(=O)[C@H](C)NC 307921805 572759988 /nfs/dbraw/zinc/75/99/88/572759988.db2.gz MCKSYVZFNOHPED-LURJTMIESA-N 0 3 160.217 0.004 10 0 ACAEHN CCc1c(C)nc(C[C@@H](C)[NH3+])[n-]c1=O 70949194 572760097 /nfs/dbraw/zinc/76/00/97/572760097.db2.gz GTYKBCJBSNATTC-ZCFIWIBFSA-N 0 3 195.266 0.530 10 0 ACAEHN CN(c1cc(CN)ncn1)C1CC1 307639138 572760473 /nfs/dbraw/zinc/76/04/73/572760473.db2.gz ZNVHGSHJJJWJOY-UHFFFAOYSA-N 0 3 178.239 0.534 10 0 ACAEHN COC(OC)[C@@H](N)C1=COCC1 308110928 572760574 /nfs/dbraw/zinc/76/05/74/572760574.db2.gz KBHFPTKWXSIVQG-ZETCQYMHSA-N 0 3 173.212 0.237 10 0 ACAEHN Nc1c(F)ccc2c1C(=O)C[C@@H]2N 713746231 572760853 /nfs/dbraw/zinc/76/08/53/572760853.db2.gz AZRYXXDUZLHDIL-LURJTMIESA-N 0 3 180.182 0.994 10 0 ACAEHN OCCNC/C=C\c1ccco1 307921945 572760961 /nfs/dbraw/zinc/76/09/61/572760961.db2.gz BGYVWHGZTSLPGC-IWQZZHSRSA-N 0 3 167.208 0.875 10 0 ACAEHN [NH3+]CCc1nc(C(F)F)cc(=O)[n-]1 70947731 572761005 /nfs/dbraw/zinc/76/10/05/572761005.db2.gz RGNAAKMIJWZTMO-UHFFFAOYSA-N 0 3 189.165 0.621 10 0 ACAEHN C[C@H](C[NH3+])c1nc2c(c(=O)[n-]1)CCC2 70949388 572761363 /nfs/dbraw/zinc/76/13/63/572761363.db2.gz VBZFNLXWBCOSHM-ZCFIWIBFSA-N 0 3 193.250 0.321 10 0 ACAEHN CCSCCNC(=O)[C@@H](C)N 307913958 572761392 /nfs/dbraw/zinc/76/13/92/572761392.db2.gz AHMIKANFJXZXJZ-ZCFIWIBFSA-N 0 3 176.285 0.203 10 0 ACAEHN C[C@@H](CO)NCc1sccc1N 85571937 572761605 /nfs/dbraw/zinc/76/16/05/572761605.db2.gz OXEXBSAEUAWOLD-LURJTMIESA-N 0 3 186.280 0.801 10 0 ACAEHN OCCN(CCF)CC1CC1 307914611 572761902 /nfs/dbraw/zinc/76/19/02/572761902.db2.gz BKIXYGGOIUSAMS-UHFFFAOYSA-N 0 3 161.220 0.660 10 0 ACAEHN NC(=O)CCNCc1sccc1N 85571978 572761950 /nfs/dbraw/zinc/76/19/50/572761950.db2.gz BYCBHIJLXITRBR-UHFFFAOYSA-N 0 3 199.279 0.295 10 0 ACAEHN CCSCCNC(=O)[C@H](C)N 307913950 572762049 /nfs/dbraw/zinc/76/20/49/572762049.db2.gz AHMIKANFJXZXJZ-LURJTMIESA-N 0 3 176.285 0.203 10 0 ACAEHN COC(=O)CCNCc1cc[nH]c1 85578983 572762419 /nfs/dbraw/zinc/76/24/19/572762419.db2.gz CKFFMDGKLIRKJS-UHFFFAOYSA-N 0 3 182.223 0.667 10 0 ACAEHN C[C@H](CO)NCc1ccccc1N 85573110 572762483 /nfs/dbraw/zinc/76/24/83/572762483.db2.gz MINQFPCLKGQNPF-MRVPVSSYSA-N 0 3 180.251 0.739 10 0 ACAEHN NC(=O)CCNCc1ccccc1N 85573131 572762551 /nfs/dbraw/zinc/76/25/51/572762551.db2.gz VUULHBXCILIBKY-UHFFFAOYSA-N 0 3 193.250 0.234 10 0 ACAEHN COCCn1ncc(C)c1CN 308121550 572762759 /nfs/dbraw/zinc/76/27/59/572762759.db2.gz QMEVSZAFOBPVEX-UHFFFAOYSA-N 0 3 169.228 0.297 10 0 ACAEHN C[C@@H](O)CNCc1ccccc1N 85573104 572762829 /nfs/dbraw/zinc/76/28/29/572762829.db2.gz LPCOEZGOOQOBKV-MRVPVSSYSA-N 0 3 180.251 0.739 10 0 ACAEHN C[C@@H](NCc1sccc1N)C(N)=O 85571968 572762944 /nfs/dbraw/zinc/76/29/44/572762944.db2.gz PMUPFEOMVVMKCU-RXMQYKEDSA-N 0 3 199.279 0.294 10 0 ACAEHN Nc1ccccc1CNCCO 85573061 572763140 /nfs/dbraw/zinc/76/31/40/572763140.db2.gz ZTDYHQLAKAQJMT-UHFFFAOYSA-N 0 3 166.224 0.351 10 0 ACAEHN C[C@H](CO)NCc1sccc1N 85571939 572763302 /nfs/dbraw/zinc/76/33/02/572763302.db2.gz OXEXBSAEUAWOLD-ZCFIWIBFSA-N 0 3 186.280 0.801 10 0 ACAEHN CCNC(=O)[C@H](C)NCc1cc[nH]c1 85579069 572763596 /nfs/dbraw/zinc/76/35/96/572763596.db2.gz DJRZLGNXJSOOAV-QMMMGPOBSA-N 0 3 195.266 0.629 10 0 ACAEHN CCNC(=O)[C@@H](C)NCc1cc[nH]c1 85579067 572763997 /nfs/dbraw/zinc/76/39/97/572763997.db2.gz DJRZLGNXJSOOAV-MRVPVSSYSA-N 0 3 195.266 0.629 10 0 ACAEHN C[C@H](O)CNCc1ccccc1N 85573102 572764298 /nfs/dbraw/zinc/76/42/98/572764298.db2.gz LPCOEZGOOQOBKV-QMMMGPOBSA-N 0 3 180.251 0.739 10 0 ACAEHN CC(=O)NCCNCc1cc[nH]c1 85578901 572764359 /nfs/dbraw/zinc/76/43/59/572764359.db2.gz XQZUOOYXFHYSJV-UHFFFAOYSA-N 0 3 181.239 0.240 10 0 ACAEHN C[C@@H](CO)NCc1ccccc1N 85573108 572764503 /nfs/dbraw/zinc/76/45/03/572764503.db2.gz MINQFPCLKGQNPF-QMMMGPOBSA-N 0 3 180.251 0.739 10 0 ACAEHN C[C@@H](NCc1cc[nH]c1)C(=O)N(C)C 85579064 572764627 /nfs/dbraw/zinc/76/46/27/572764627.db2.gz ZZUGZOCJASRMBG-MRVPVSSYSA-N 0 3 195.266 0.581 10 0 ACAEHN C[C@H](NCc1sccc1N)C(N)=O 85571966 572764660 /nfs/dbraw/zinc/76/46/60/572764660.db2.gz PMUPFEOMVVMKCU-YFKPBYRVSA-N 0 3 199.279 0.294 10 0 ACAEHN CN(C)CCNCc1ccccc1N 85572912 572764810 /nfs/dbraw/zinc/76/48/10/572764810.db2.gz KNTTYOLMWJAVLM-UHFFFAOYSA-N 0 3 193.294 0.920 10 0 ACAEHN CCN[C@@H](COC)c1cn[nH]c1 308121776 572765393 /nfs/dbraw/zinc/76/53/93/572765393.db2.gz QWLJKSYLUYFUPE-QMMMGPOBSA-N 0 3 169.228 0.707 10 0 ACAEHN CCNCc1cccn1CC(N)=O 85583284 572765468 /nfs/dbraw/zinc/76/54/68/572765468.db2.gz RQVXGTMYELPHJZ-UHFFFAOYSA-N 0 3 181.239 0.083 10 0 ACAEHN COCCOCCn1cccc1CN 85581830 572765573 /nfs/dbraw/zinc/76/55/73/572765573.db2.gz UTUWVRNTIVHTAZ-UHFFFAOYSA-N 0 3 198.266 0.610 10 0 ACAEHN COC(=O)Cn1cccc1CN 85581438 572765750 /nfs/dbraw/zinc/76/57/50/572765750.db2.gz VYZNDCXTKXZBJL-UHFFFAOYSA-N 0 3 168.196 0.120 10 0 ACAEHN CCOCCn1cccc1CN 85581784 572765846 /nfs/dbraw/zinc/76/58/46/572765846.db2.gz DBKKNIZVXCSPDP-UHFFFAOYSA-N 0 3 168.240 0.983 10 0 ACAEHN COC[C@@H](O)CNCc1cc[nH]c1 85579964 572765863 /nfs/dbraw/zinc/76/58/63/572765863.db2.gz ACVBEIGDPMMOPZ-VIFPVBQESA-N 0 3 184.239 0.112 10 0 ACAEHN NCc1cccn1CCn1ccnc1 85581811 572765923 /nfs/dbraw/zinc/76/59/23/572765923.db2.gz OTCGYJHIBAWCOD-UHFFFAOYSA-N 0 3 190.250 0.844 10 0 ACAEHN NCc1cccn1CCCCO 85581823 572765980 /nfs/dbraw/zinc/76/59/80/572765980.db2.gz XVKQAVWTPROQEO-UHFFFAOYSA-N 0 3 168.240 0.719 10 0 ACAEHN CCOC(=O)Cn1cccc1CN 85581786 572766084 /nfs/dbraw/zinc/76/60/84/572766084.db2.gz YMXSNUDOVSYKBZ-UHFFFAOYSA-N 0 3 182.223 0.510 10 0 ACAEHN CNC(=O)[C@@H](C)NCc1cc[nH]c1 85579539 572766183 /nfs/dbraw/zinc/76/61/83/572766183.db2.gz BKOFBFASQZZLOJ-SSDOTTSWSA-N 0 3 181.239 0.239 10 0 ACAEHN NC(=O)OCCNC/C=C/Cl 236217350 572766235 /nfs/dbraw/zinc/76/62/35/572766235.db2.gz VGLAHGWBXZMBIJ-OWOJBTEDSA-N 0 3 178.619 0.424 10 0 ACAEHN CN(C)C(=O)Cn1cccc1CN 85581848 572766533 /nfs/dbraw/zinc/76/65/33/572766533.db2.gz FWSAWYNZLNEWIX-UHFFFAOYSA-N 0 3 181.239 0.035 10 0 ACAEHN COCCNCc1ccn(COC)c1 85586069 572766605 /nfs/dbraw/zinc/76/66/05/572766605.db2.gz WHGVIALMTMISEY-UHFFFAOYSA-N 0 3 198.266 0.828 10 0 ACAEHN CN(C)CCn1ccc(C=O)c1 85580809 572766733 /nfs/dbraw/zinc/76/67/33/572766733.db2.gz IUNDRQQLJALKRJ-UHFFFAOYSA-N 0 3 166.224 0.862 10 0 ACAEHN CCNC(=O)CCn1cccc1CN 85581744 572766831 /nfs/dbraw/zinc/76/68/31/572766831.db2.gz WAGASFYRYWQOBM-UHFFFAOYSA-N 0 3 195.266 0.473 10 0 ACAEHN CC(C)(NCc1cc[nH]c1)C(N)=O 85579495 572766900 /nfs/dbraw/zinc/76/69/00/572766900.db2.gz SPICOEVWMBBSCO-UHFFFAOYSA-N 0 3 181.239 0.368 10 0 ACAEHN CCN[C@H](COC)c1cn[nH]c1 308121775 572767025 /nfs/dbraw/zinc/76/70/25/572767025.db2.gz QWLJKSYLUYFUPE-MRVPVSSYSA-N 0 3 169.228 0.707 10 0 ACAEHN COC(=O)CCn1cccc1CN 85581678 572767162 /nfs/dbraw/zinc/76/71/62/572767162.db2.gz FJTOVOWMRREAHV-UHFFFAOYSA-N 0 3 182.223 0.510 10 0 ACAEHN OCCn1cccc1CNC1CC1 85583952 572767265 /nfs/dbraw/zinc/76/72/65/572767265.db2.gz PYYXZXZDIKSBRH-UHFFFAOYSA-N 0 3 180.251 0.732 10 0 ACAEHN COC(CNCc1cc[nH]c1)OC 85579299 572767277 /nfs/dbraw/zinc/76/72/77/572767277.db2.gz IEGFEWVFKUURJS-UHFFFAOYSA-N 0 3 184.239 0.723 10 0 ACAEHN O=C1CC[C@H](CNCc2cc[nH]c2)N1 85579986 572767309 /nfs/dbraw/zinc/76/73/09/572767309.db2.gz HGPXWPZCZQWZBZ-SECBINFHSA-N 0 3 193.250 0.383 10 0 ACAEHN COCCNCc1cccn1COC 85584248 572767385 /nfs/dbraw/zinc/76/73/85/572767385.db2.gz KAJYXXPQHYHCIA-UHFFFAOYSA-N 0 3 198.266 0.828 10 0 ACAEHN CNC(=O)CCCn1cccc1CN 85581741 572767437 /nfs/dbraw/zinc/76/74/37/572767437.db2.gz HJYGDNIQYXGLLG-UHFFFAOYSA-N 0 3 195.266 0.473 10 0 ACAEHN CC(C)CNCc1nccn1CCO 85584513 572767755 /nfs/dbraw/zinc/76/77/55/572767755.db2.gz ZOIUTCNSSMUXOA-UHFFFAOYSA-N 0 3 197.282 0.621 10 0 ACAEHN CNC(=O)[C@H](C)NCc1cc[nH]c1 85579538 572767498 /nfs/dbraw/zinc/76/74/98/572767498.db2.gz BKOFBFASQZZLOJ-ZETCQYMHSA-N 0 3 181.239 0.239 10 0 ACAEHN C[C@H](Cn1cccc1CN)C(N)=O 85581906 572767517 /nfs/dbraw/zinc/76/75/17/572767517.db2.gz DTXLKCUWYNIKSI-SSDOTTSWSA-N 0 3 181.239 0.068 10 0 ACAEHN CNC(=O)CCn1cccc1CN 85581817 572767956 /nfs/dbraw/zinc/76/79/56/572767956.db2.gz QSMCBMQIDYDUJN-UHFFFAOYSA-N 0 3 181.239 0.083 10 0 ACAEHN CCCNC(=O)Cn1cccc1CN 85581675 572767974 /nfs/dbraw/zinc/76/79/74/572767974.db2.gz BVIFXBUBFCCILL-UHFFFAOYSA-N 0 3 195.266 0.473 10 0 ACAEHN CCNCc1cccn1CC(=O)NC 85583320 572768068 /nfs/dbraw/zinc/76/80/68/572768068.db2.gz NOZQMQQVOGGTKI-UHFFFAOYSA-N 0 3 195.266 0.344 10 0 ACAEHN C[C@@H](Cn1cccc1CN)C(N)=O 85581903 572768187 /nfs/dbraw/zinc/76/81/87/572768187.db2.gz DTXLKCUWYNIKSI-ZETCQYMHSA-N 0 3 181.239 0.068 10 0 ACAEHN CN(C)C(=O)CCn1cccc1CN 85581940 572768219 /nfs/dbraw/zinc/76/82/19/572768219.db2.gz KKHVPBIAKDGNSA-UHFFFAOYSA-N 0 3 195.266 0.425 10 0 ACAEHN CC(C)[C@](C)(O)CNCCF 307919034 572768496 /nfs/dbraw/zinc/76/84/96/572768496.db2.gz FYIKNXAEJWBMOO-MRVPVSSYSA-N 0 3 163.236 0.953 10 0 ACAEHN CCCOC[C@H](N)c1cn[nH]c1 308123783 572768982 /nfs/dbraw/zinc/76/89/82/572768982.db2.gz SWARPSZGIXKFMQ-QMMMGPOBSA-N 0 3 169.228 0.836 10 0 ACAEHN CCCOC[C@@H](N)c1cn[nH]c1 308123782 572769145 /nfs/dbraw/zinc/76/91/45/572769145.db2.gz SWARPSZGIXKFMQ-MRVPVSSYSA-N 0 3 169.228 0.836 10 0 ACAEHN CN(CC1CC1)c1cncc(CN)n1 85694145 572769230 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573097977 /nfs/dbraw/zinc/09/79/77/573097977.db2.gz AJIQHRBFEKTODL-UHFFFAOYSA-N 0 3 191.234 0.433 10 0 ACAEHN C[C@H](O)[C@@H](C)NCc1cccn1C 308255420 573098104 /nfs/dbraw/zinc/09/81/04/573098104.db2.gz KGNOYRDIOUBRKD-BDAKNGLRSA-N 0 3 182.267 0.884 10 0 ACAEHN COC(CN(C)CCCCO)OC 308256177 573098126 /nfs/dbraw/zinc/09/81/26/573098126.db2.gz JLZFPOPHDZTFLC-UHFFFAOYSA-N 0 3 191.271 0.310 10 0 ACAEHN C[C@@H](O)[C@@H](C)NCc1cncnc1 308256293 573098258 /nfs/dbraw/zinc/09/82/58/573098258.db2.gz KUPSVDRRYRBIGC-HTQZYQBOSA-N 0 3 181.239 0.336 10 0 ACAEHN CN(C[C@H]1CCCO1)[C@@H]1C[C@@H]1CO 308255310 573098382 /nfs/dbraw/zinc/09/83/82/573098382.db2.gz ITWNWDZGUAIKJP-OPRDCNLKSA-N 0 3 185.267 0.478 10 0 ACAEHN COCc1ccc(C[NH3+])cc1[O-] 257940743 573098481 /nfs/dbraw/zinc/09/84/81/573098481.db2.gz DDAOFXVHVNXQJJ-UHFFFAOYSA-N 0 3 167.208 0.997 10 0 ACAEHN N[C@@H]1C[C@H]1NC(=O)C(C1CC1)C1CC1 308501402 573098522 /nfs/dbraw/zinc/09/85/22/573098522.db2.gz WPISJADVORGWNV-RKDXNWHRSA-N 0 3 194.278 0.638 10 0 ACAEHN CNCc1nc2c(C)ccnc2[nH]1 82563641 573098574 /nfs/dbraw/zinc/09/85/74/573098574.db2.gz AKYKLUOTZVHNES-UHFFFAOYSA-N 0 3 176.223 0.986 10 0 ACAEHN C[C@H](NCc1cccn1C)[C@@H](C)O 308255424 573098830 /nfs/dbraw/zinc/09/88/30/573098830.db2.gz KGNOYRDIOUBRKD-DTWKUNHWSA-N 0 3 182.267 0.884 10 0 ACAEHN C[C@@H](O)[C@@H](C)NCc1cccn1C 308255430 573098949 /nfs/dbraw/zinc/09/89/49/573098949.db2.gz KGNOYRDIOUBRKD-RKDXNWHRSA-N 0 3 182.267 0.884 10 0 ACAEHN OC[C@@H](CNCc1cn[nH]c1)C1CC1 308501796 573098974 /nfs/dbraw/zinc/09/89/74/573098974.db2.gz ABZROMUYPXFRIZ-SNVBAGLBSA-N 0 3 195.266 0.518 10 0 ACAEHN CC1(C)CC(=O)N[C@@H]2CCC[C@H]2N1 114606250 573099034 /nfs/dbraw/zinc/09/90/34/573099034.db2.gz SQUQFPJDYSRULJ-HTQZYQBOSA-N 0 3 182.267 0.796 10 0 ACAEHN COc1c(CN)cccc1CO 257943763 573099062 /nfs/dbraw/zinc/09/90/62/573099062.db2.gz DQHJYPGMXNUGGT-UHFFFAOYSA-N 0 3 167.208 0.646 10 0 ACAEHN CC1(C)CC(=O)N[C@H]2CCC[C@@H]2N1 114606248 573099126 /nfs/dbraw/zinc/09/91/26/573099126.db2.gz SQUQFPJDYSRULJ-YUMQZZPRSA-N 0 3 182.267 0.796 10 0 ACAEHN C[C@H](O)[C@H](C)NCc1cncnc1 308256296 573099170 /nfs/dbraw/zinc/09/91/70/573099170.db2.gz KUPSVDRRYRBIGC-YUMQZZPRSA-N 0 3 181.239 0.336 10 0 ACAEHN CN(CCC[NH+](C)C)CCC(=O)[O-] 49806297 573099533 /nfs/dbraw/zinc/09/95/33/573099533.db2.gz VNOBEHNQRGBSEZ-UHFFFAOYSA-N 0 3 188.271 0.345 10 0 ACAEHN N[C@H]1C[C@@H]1NC(=O)C(C1CC1)C1CC1 308501401 573099645 /nfs/dbraw/zinc/09/96/45/573099645.db2.gz WPISJADVORGWNV-IUCAKERBSA-N 0 3 194.278 0.638 10 0 ACAEHN CCNC(=O)c1ccc(CN)cn1 82563791 573099656 /nfs/dbraw/zinc/09/96/56/573099656.db2.gz OSPOTQIOUQTNLE-UHFFFAOYSA-N 0 3 179.223 0.290 10 0 ACAEHN CN1CCC[C@H]1c1cc(CO)[nH]n1 259326311 573099777 /nfs/dbraw/zinc/09/97/77/573099777.db2.gz SFWXMYMJPOUGKH-VIFPVBQESA-N 0 3 181.239 0.669 10 0 ACAEHN CCN(CC)CN 104634697 573099891 /nfs/dbraw/zinc/09/98/91/573099891.db2.gz SLBGBYOQCVAHBC-UHFFFAOYSA-N 0 3 102.181 0.244 10 0 ACAEHN CCC[C@@H](N)P(O)O 104635698 573100074 /nfs/dbraw/zinc/10/00/74/573100074.db2.gz HEJSREMMLUMWKH-BYPYZUCNSA-N 0 3 137.119 0.368 10 0 ACAEHN CC[C@@H](N)c1ccc(CO)cn1 238278784 573100157 /nfs/dbraw/zinc/10/01/57/573100157.db2.gz OCBSVEZLRYXQBF-MRVPVSSYSA-N 0 3 166.224 0.984 10 0 ACAEHN Cc1nc(N)c(CN)s1 77254983 573100245 /nfs/dbraw/zinc/10/02/45/573100245.db2.gz CBGKVCXIQPIKHU-UHFFFAOYSA-N 0 3 143.215 0.492 10 0 ACAEHN Nc1nn(C2CC2)c2c1CCNC2 257940740 573100276 /nfs/dbraw/zinc/10/02/76/573100276.db2.gz UYUOLVZTCMCAKH-UHFFFAOYSA-N 0 3 178.239 0.446 10 0 ACAEHN CC(C)NC(=O)c1ccc(CN)cn1 82563781 573100350 /nfs/dbraw/zinc/10/03/50/573100350.db2.gz XRNRUAWZVDHUSY-UHFFFAOYSA-N 0 3 193.250 0.679 10 0 ACAEHN CCC[C@@H]1N[C@](C)(CO)CO1 238278479 573101067 /nfs/dbraw/zinc/10/10/67/573101067.db2.gz AJSWNMJFWRFLSF-HTQZYQBOSA-N 0 3 159.229 0.483 10 0 ACAEHN CCC[C@H](N)P(O)O 104635700 573101085 /nfs/dbraw/zinc/10/10/85/573101085.db2.gz HEJSREMMLUMWKH-SCSAIBSYSA-N 0 3 137.119 0.368 10 0 ACAEHN O=C1C[C@@H](N[C@@H]2CC=CCC2)C(=O)N1 114647130 573101343 /nfs/dbraw/zinc/10/13/43/573101343.db2.gz BSAYOLBDRFYAQS-HTQZYQBOSA-N 0 3 194.234 0.100 10 0 ACAEHN N=C(NO)[C@H](O)c1cccc(O)c1 114679753 573101887 /nfs/dbraw/zinc/10/18/87/573101887.db2.gz LNLSYKBBDDUYQX-SSDOTTSWSA-N 0 3 182.179 0.382 10 0 ACAEHN CC[C@@]1(N)CCCNC1=O 104636223 573101941 /nfs/dbraw/zinc/10/19/41/573101941.db2.gz XOIUAQVBOKFILS-SSDOTTSWSA-N 0 3 142.202 0.004 10 0 ACAEHN CC(=O)N[C@H](N)C(C)C 104639722 573102096 /nfs/dbraw/zinc/10/20/96/573102096.db2.gz IPTCBSXELNIYSB-LURJTMIESA-N 0 3 130.191 0.063 10 0 ACAEHN NC[C@H](F)C(F)F 114688277 573102214 /nfs/dbraw/zinc/10/22/14/573102214.db2.gz KAWLKJJZTUXDBZ-REOHCLBHSA-N 0 3 113.082 0.548 10 0 ACAEHN COCC1(N(C)[C@H]2C[C@@H]2CO)CC1 308256893 573102281 /nfs/dbraw/zinc/10/22/81/573102281.db2.gz JYVYPLSWJQPYOI-BDAKNGLRSA-N 0 3 185.267 0.478 10 0 ACAEHN CCn1ccnc(NC[C@@H](C)N)c1=O 82575614 573102408 /nfs/dbraw/zinc/10/24/08/573102408.db2.gz CPKFKRNJNZVVPA-SSDOTTSWSA-N 0 3 196.254 0.022 10 0 ACAEHN COCC1(N(C)[C@@H]2C[C@@H]2CO)CC1 308256896 573102436 /nfs/dbraw/zinc/10/24/36/573102436.db2.gz JYVYPLSWJQPYOI-RKDXNWHRSA-N 0 3 185.267 0.478 10 0 ACAEHN CCC[C@@H]1N[C@@](C)(CO)CO1 238278145 573102607 /nfs/dbraw/zinc/10/26/07/573102607.db2.gz AJSWNMJFWRFLSF-SFYZADRCSA-N 0 3 159.229 0.483 10 0 ACAEHN CC(=O)N[C@@H](N)C(C)C 104639726 573102717 /nfs/dbraw/zinc/10/27/17/573102717.db2.gz IPTCBSXELNIYSB-ZCFIWIBFSA-N 0 3 130.191 0.063 10 0 ACAEHN C[C@@H]([NH3+])CNC(=O)c1cccc([O-])c1 82573868 573103476 /nfs/dbraw/zinc/10/34/76/573103476.db2.gz PBQJYGNDONTNGL-SSDOTTSWSA-N 0 3 194.234 0.469 10 0 ACAEHN CCc1nc(N(C)C)nc(N)c1N 238278248 573103478 /nfs/dbraw/zinc/10/34/78/573103478.db2.gz PPFNCHGKKOUKMV-UHFFFAOYSA-N 0 3 181.243 0.269 10 0 ACAEHN CC[NH+](CC)[C@@H](CCN)C(=O)[O-] 77265577 573103977 /nfs/dbraw/zinc/10/39/77/573103977.db2.gz UESIZAXHLXFCNB-ZETCQYMHSA-N 0 3 174.244 0.130 10 0 ACAEHN N=C(NO)[C@@H](O)c1cccc(O)c1 114679751 573104293 /nfs/dbraw/zinc/10/42/93/573104293.db2.gz LNLSYKBBDDUYQX-ZETCQYMHSA-N 0 3 182.179 0.382 10 0 ACAEHN CCCCN(C)[C@@H](C[NH3+])C(=O)[O-] 77265566 573104547 /nfs/dbraw/zinc/10/45/47/573104547.db2.gz AGYBUJFUWREDRH-ZETCQYMHSA-N 0 3 174.244 0.130 10 0 ACAEHN OC1CC(N2CC3(CCOCC3)C2)C1 123645140 573104637 /nfs/dbraw/zinc/10/46/37/573104637.db2.gz AGJMERAVBVNTLZ-UHFFFAOYSA-N 0 3 197.278 0.622 10 0 ACAEHN CCn1ccnc(NC[C@H](C)N)c1=O 82575616 573104640 /nfs/dbraw/zinc/10/46/40/573104640.db2.gz CPKFKRNJNZVVPA-ZETCQYMHSA-N 0 3 196.254 0.022 10 0 ACAEHN CCCCN(C)[C@H](C[NH3+])C(=O)[O-] 77265574 573104655 /nfs/dbraw/zinc/10/46/55/573104655.db2.gz AGYBUJFUWREDRH-SSDOTTSWSA-N 0 3 174.244 0.130 10 0 ACAEHN CN(C)C[C@@H](N)c1cccnc1 77261809 573104736 /nfs/dbraw/zinc/10/47/36/573104736.db2.gz JLNVOFDRYDBRQK-SECBINFHSA-N 0 3 165.240 0.643 10 0 ACAEHN CCC[C@H]1CNCCNC1=O 238279419 573104769 /nfs/dbraw/zinc/10/47/69/573104769.db2.gz GDEGUHRACTYWID-ZETCQYMHSA-N 0 3 156.229 0.122 10 0 ACAEHN N[C@H]1CCCCCN1 104639839 573104780 /nfs/dbraw/zinc/10/47/80/573104780.db2.gz TUOYHAUNYWLTEO-ZCFIWIBFSA-N 0 3 114.192 0.435 10 0 ACAEHN C[C@H]([NH3+])CNC(=O)c1cccc([O-])c1 82573865 573104826 /nfs/dbraw/zinc/10/48/26/573104826.db2.gz PBQJYGNDONTNGL-ZETCQYMHSA-N 0 3 194.234 0.469 10 0 ACAEHN CC[C@](C)(N)C(=O)NCC(F)F 147676381 573105385 /nfs/dbraw/zinc/10/53/85/573105385.db2.gz YOVOSOOKNRJFSD-ZETCQYMHSA-N 0 3 180.198 0.495 10 0 ACAEHN CCc1nc(NC)nc(NC)c1N 238279629 573105535 /nfs/dbraw/zinc/10/55/35/573105535.db2.gz CPOUACBTOUKBRY-UHFFFAOYSA-N 0 3 181.243 0.705 10 0 ACAEHN C[C@H](N)c1nc(CO)c2n1CCCC2 259326922 573105574 /nfs/dbraw/zinc/10/55/74/573105574.db2.gz HHCSBOCOGNCGQB-ZETCQYMHSA-N 0 3 195.266 0.731 10 0 ACAEHN NC[C@@H](F)C(F)F 114688275 573106263 /nfs/dbraw/zinc/10/62/63/573106263.db2.gz KAWLKJJZTUXDBZ-UWTATZPHSA-N 0 3 113.082 0.548 10 0 ACAEHN CCn1ccnc(N[C@@H](C)CN)c1=O 82576017 573106324 /nfs/dbraw/zinc/10/63/24/573106324.db2.gz ZEMXYDYKMAWLDX-ZETCQYMHSA-N 0 3 196.254 0.022 10 0 ACAEHN CS[C@H](C)N 104639585 573106363 /nfs/dbraw/zinc/10/63/63/573106363.db2.gz HEQLIFTUXWOFFR-GSVOUGTGSA-N 0 3 91.179 0.654 10 0 ACAEHN C[C@H]([NH3+])CNC(=O)c1ccc([O-])cc1 82573424 573106411 /nfs/dbraw/zinc/10/64/11/573106411.db2.gz JDZICXWSKNECTF-ZETCQYMHSA-N 0 3 194.234 0.469 10 0 ACAEHN CCn1ccnc(N[C@H](C)CN)c1=O 82576019 573106673 /nfs/dbraw/zinc/10/66/73/573106673.db2.gz ZEMXYDYKMAWLDX-SSDOTTSWSA-N 0 3 196.254 0.022 10 0 ACAEHN O=C1C[C@@H](N[C@H]2CC=CCC2)C(=O)N1 114647131 573107064 /nfs/dbraw/zinc/10/70/64/573107064.db2.gz BSAYOLBDRFYAQS-JGVFFNPUSA-N 0 3 194.234 0.100 10 0 ACAEHN CCC[C@@H](C)N(CC)CC(N)=O 143720413 573107071 /nfs/dbraw/zinc/10/70/71/573107071.db2.gz FVHSCGGQMDYCFL-MRVPVSSYSA-N 0 3 172.272 0.982 10 0 ACAEHN CN(C)c1ccc(O)c([C@@H](O)CN)c1 257953861 573107220 /nfs/dbraw/zinc/10/72/20/573107220.db2.gz BDOXLICNUVOHLU-JTQLQIEISA-N 0 3 196.250 0.450 10 0 ACAEHN C[C@@H](N)c1nc(CO)c2n1CCCC2 259326918 573107242 /nfs/dbraw/zinc/10/72/42/573107242.db2.gz HHCSBOCOGNCGQB-SSDOTTSWSA-N 0 3 195.266 0.731 10 0 ACAEHN CN(C)CCOC(=O)[C@@H]1CCOC1 308264211 573107243 /nfs/dbraw/zinc/10/72/43/573107243.db2.gz OFSPRQWUIOSBHA-MRVPVSSYSA-N 0 3 187.239 0.128 10 0 ACAEHN CCn1ncc2cc(CN)cnc21 82582910 573107307 /nfs/dbraw/zinc/10/73/07/573107307.db2.gz DRCKWHMAPCOTHP-UHFFFAOYSA-N 0 3 176.223 0.910 10 0 ACAEHN Cc1nc([C@](C)(N)CCN(C)C)no1 715246982 573107431 /nfs/dbraw/zinc/10/74/31/573107431.db2.gz PSAVOSGQJYWCKX-SECBINFHSA-N 0 3 198.270 0.504 10 0 ACAEHN NCc1c[nH]c2n[nH]c(=O)c-2c1 82582916 573107470 /nfs/dbraw/zinc/10/74/70/573107470.db2.gz WSGLHDMSSUAJAW-UHFFFAOYSA-N 0 3 164.168 0.122 10 0 ACAEHN NCc1cc(=O)n2c(n1)CCCC2 257942133 573107570 /nfs/dbraw/zinc/10/75/70/573107570.db2.gz VFIYYVLKOFAUAQ-UHFFFAOYSA-N 0 3 179.223 0.038 10 0 ACAEHN CC1CCN([C@@H](C[NH3+])C(=O)[O-])CC1 77273147 573107657 /nfs/dbraw/zinc/10/76/57/573107657.db2.gz LCVJCCGURBHRQO-QMMMGPOBSA-N 0 3 186.255 0.130 10 0 ACAEHN Cc1ccc([C@H](O)[C@@H](N)CO)cc1 77268844 573107708 /nfs/dbraw/zinc/10/77/08/573107708.db2.gz KSNIEIDDILKCPF-UWVGGRQHSA-N 0 3 181.235 0.348 10 0 ACAEHN CN[C@H](C)Oc1cnc(C)nc1 258528596 573107916 /nfs/dbraw/zinc/10/79/16/573107916.db2.gz NMNKSKXSRRKAFC-ZETCQYMHSA-N 0 3 167.212 0.729 10 0 ACAEHN CN(C)CCNC(=O)[C@@H]1CC1(C)C 308264257 573108001 /nfs/dbraw/zinc/10/80/01/573108001.db2.gz OHTMIKAUZVHJSP-QMMMGPOBSA-N 0 3 184.283 0.710 10 0 ACAEHN Cc1cccc([C@@H](O)[C@H](N)CO)c1 77268823 573108016 /nfs/dbraw/zinc/10/80/16/573108016.db2.gz FZHXBDPQYXIVIO-NXEZZACHSA-N 0 3 181.235 0.348 10 0 ACAEHN CCNCc1c[nH]c2n[nH]c(=O)c-2c1 82582918 573108022 /nfs/dbraw/zinc/10/80/22/573108022.db2.gz NRJILNHMZCZIRP-UHFFFAOYSA-N 0 3 192.222 0.361 10 0 ACAEHN CC[C@@H](N)c1ccncc1CO 238284754 573108106 /nfs/dbraw/zinc/10/81/06/573108106.db2.gz BHVBJJALVVVFJZ-SECBINFHSA-N 0 3 166.224 0.984 10 0 ACAEHN C[C@@H]([C@@H](N)CC1CC1)S(C)(=O)=O 128698635 573108200 /nfs/dbraw/zinc/10/82/00/573108200.db2.gz AGKDLAAEGOAONH-XPUUQOCRSA-N 0 3 191.296 0.547 10 0 ACAEHN C[C@@H]1CN[C@H]([C@H]2CCCCN2)O1 258528390 573109423 /nfs/dbraw/zinc/10/94/23/573109423.db2.gz NLBCWXKJAAZNDU-HLTSFMKQSA-N 0 3 170.256 0.463 10 0 ACAEHN CC(C)[C@H]1CC[C@@H](N)C(=O)N1 258479263 573108314 /nfs/dbraw/zinc/10/83/14/573108314.db2.gz IZTDRMCFAQKJME-RNFRBKRXSA-N 0 3 156.229 0.248 10 0 ACAEHN CC(C)[C@@H]1CC[C@@H](N)C(=O)N1 258479265 573108479 /nfs/dbraw/zinc/10/84/79/573108479.db2.gz IZTDRMCFAQKJME-RQJHMYQMSA-N 0 3 156.229 0.248 10 0 ACAEHN CC[C@@H]1C[C@@H]([NH3+])[C@@H](C(=O)[O-])CN1C 238279894 573108518 /nfs/dbraw/zinc/10/85/18/573108518.db2.gz CZVLACHYAFIDDL-GJMOJQLCSA-N 0 3 186.255 0.129 10 0 ACAEHN CC[C@@H](O)[C@H]1CCCCN1CO 238280395 573108605 /nfs/dbraw/zinc/10/86/05/573108605.db2.gz HIPLPLKGYJUKEY-RKDXNWHRSA-N 0 3 173.256 0.562 10 0 ACAEHN CC(=O)C(C)(C)CN1CCN(C)CC1 85677091 573108720 /nfs/dbraw/zinc/10/87/20/573108720.db2.gz CHUDUWALKVYHDK-UHFFFAOYSA-N 0 3 198.310 0.849 10 0 ACAEHN C[C@@H](C[NH3+])NC(=O)c1cccc([O-])c1 82577257 573108877 /nfs/dbraw/zinc/10/88/77/573108877.db2.gz MEVOGEJGTTVHLD-ZETCQYMHSA-N 0 3 194.234 0.469 10 0 ACAEHN C[C@@H]([C@H](N)CC1CC1)S(C)(=O)=O 128698188 573108951 /nfs/dbraw/zinc/10/89/51/573108951.db2.gz AGKDLAAEGOAONH-POYBYMJQSA-N 0 3 191.296 0.547 10 0 ACAEHN Cc1cccc([C@@H](O)[C@@H](N)CO)c1 77268832 573108954 /nfs/dbraw/zinc/10/89/54/573108954.db2.gz FZHXBDPQYXIVIO-VHSXEESVSA-N 0 3 181.235 0.348 10 0 ACAEHN Cc1cccc([C@H](O)[C@@H](N)CO)c1 77268825 573108970 /nfs/dbraw/zinc/10/89/70/573108970.db2.gz FZHXBDPQYXIVIO-UWVGGRQHSA-N 0 3 181.235 0.348 10 0 ACAEHN C[C@H]1NCCCCN(C2CC2)C1=O 259329507 573109091 /nfs/dbraw/zinc/10/90/91/573109091.db2.gz ISJXFWBPNVBFJL-MRVPVSSYSA-N 0 3 182.267 0.749 10 0 ACAEHN CC(C)[C@H]1CC[C@H](N)C(=O)N1 258479261 573109221 /nfs/dbraw/zinc/10/92/21/573109221.db2.gz IZTDRMCFAQKJME-NKWVEPMBSA-N 0 3 156.229 0.248 10 0 ACAEHN C[C@@H]1CN[C@H]([C@@H]2CCCCN2)O1 258528409 573109186 /nfs/dbraw/zinc/10/91/86/573109186.db2.gz NLBCWXKJAAZNDU-VGMNWLOBSA-N 0 3 170.256 0.463 10 0 ACAEHN CCN1CCC[C@@H]1N 104641871 573109230 /nfs/dbraw/zinc/10/92/30/573109230.db2.gz 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107236381 573436061 /nfs/dbraw/zinc/43/60/61/573436061.db2.gz PXCNMLNSUYVDNX-UHFFFAOYSA-N 0 3 195.266 0.635 10 0 ACAEHN CC(C)[C@H]1NCCc2c1nn(C)c2N 107235668 573436108 /nfs/dbraw/zinc/43/61/08/573436108.db2.gz MXMUSHXEHSNMPO-MRVPVSSYSA-N 0 3 194.282 0.845 10 0 ACAEHN C[C@@H]1NCc2ccc(C(N)=O)cc21 238396151 573436630 /nfs/dbraw/zinc/43/66/30/573436630.db2.gz USDFHLLWIYLNRZ-LURJTMIESA-N 0 3 176.219 0.950 10 0 ACAEHN COc1cc2c(cn1)[C@@H](N)CCO2 238396199 573436724 /nfs/dbraw/zinc/43/67/24/573436724.db2.gz JMDGVNRHJWLOBE-ZETCQYMHSA-N 0 3 180.207 0.873 10 0 ACAEHN CC1(C)CC(CN)(S(C)(=O)=O)C1 83162060 573437374 /nfs/dbraw/zinc/43/73/74/573437374.db2.gz XKIDUOCTUNXXRP-UHFFFAOYSA-N 0 3 191.296 0.549 10 0 ACAEHN COC(=O)[C@@]1(CN)CCCC(=O)C1 238395676 573437546 /nfs/dbraw/zinc/43/75/46/573437546.db2.gz IHKZCMRCIHTVPD-VIFPVBQESA-N 0 3 185.223 0.248 10 0 ACAEHN CCCCCNCNC 258655880 573437556 /nfs/dbraw/zinc/43/75/56/573437556.db2.gz NFOCBTADGRYQBG-UHFFFAOYSA-N 0 3 130.235 0.943 10 0 ACAEHN C[C@@H](O)C[C@@H](N)c1cccnc1 238395137 573437574 /nfs/dbraw/zinc/43/75/74/573437574.db2.gz BXGSEIQQJYAQIM-VXNVDRBHSA-N 0 3 166.224 0.852 10 0 ACAEHN CC(C)[C@@H]1NCCc2c(N)nn(C)c21 107235591 573437652 /nfs/dbraw/zinc/43/76/52/573437652.db2.gz CWHYFEJFTZTRFL-QMMMGPOBSA-N 0 3 194.282 0.845 10 0 ACAEHN CCC1CC(CN)(S(C)(=O)=O)C1 83162059 573437822 /nfs/dbraw/zinc/43/78/22/573437822.db2.gz RHQSEPYBHAGXGS-UHFFFAOYSA-N 0 3 191.296 0.549 10 0 ACAEHN COc1ccc(CO)nc1[C@@H](C)N 238396341 573437881 /nfs/dbraw/zinc/43/78/81/573437881.db2.gz XUASQRVOFMELRM-ZCFIWIBFSA-N 0 3 182.223 0.602 10 0 ACAEHN CNC[C@@H](F)[C@H]1CCCN1C 258655534 573437975 /nfs/dbraw/zinc/43/79/75/573437975.db2.gz ZWOJRBDWDVXKLE-HTQZYQBOSA-N 0 3 160.236 0.638 10 0 ACAEHN CC(C)OC(=O)Nc1n[nH]cc1CN 86456156 573437984 /nfs/dbraw/zinc/43/79/84/573437984.db2.gz UTLWSGZNFFMPOL-UHFFFAOYSA-N 0 3 198.226 0.825 10 0 ACAEHN CC(C)[C@@H]1NCCc2c(N)n[nH]c21 107227828 573438017 /nfs/dbraw/zinc/43/80/17/573438017.db2.gz WJSOICVDNXURNH-ZETCQYMHSA-N 0 3 180.255 0.835 10 0 ACAEHN COc1ccc2c(c1)[C@@H](N)[C@H](O)C2=O 238395792 573438099 /nfs/dbraw/zinc/43/80/99/573438099.db2.gz TXEJUOKOHQZBPA-SCZZXKLOSA-N 0 3 193.202 0.252 10 0 ACAEHN C[C@@H]1NCc2cc(C(N)=O)ccc21 238395910 573438220 /nfs/dbraw/zinc/43/82/20/573438220.db2.gz HOLMWSUTLWCTIY-LURJTMIESA-N 0 3 176.219 0.950 10 0 ACAEHN CCOC(=O)Nc1n[nH]cc1CN 86456154 573438289 /nfs/dbraw/zinc/43/82/89/573438289.db2.gz MHUUVDSVMHNHEL-UHFFFAOYSA-N 0 3 184.199 0.437 10 0 ACAEHN C1CO[C@@H](c2[nH]nc3c2CCNC3)C1 107234385 573438291 /nfs/dbraw/zinc/43/82/91/573438291.db2.gz DFQUYDCFNYTLEP-SECBINFHSA-N 0 3 193.250 0.907 10 0 ACAEHN C1CO[C@@H](c2n[nH]c3c2CCNC3)C1 107234385 573438300 /nfs/dbraw/zinc/43/83/00/573438300.db2.gz DFQUYDCFNYTLEP-SECBINFHSA-N 0 3 193.250 0.907 10 0 ACAEHN COc1cc(O)cc2c1OC[C@H]2N 238396029 573438325 /nfs/dbraw/zinc/43/83/25/573438325.db2.gz KZMUKVUBZBFHJU-SSDOTTSWSA-N 0 3 181.191 0.793 10 0 ACAEHN NCc1c[nH]nc1NC(=O)NC1CC1 86456162 573438382 /nfs/dbraw/zinc/43/83/82/573438382.db2.gz SBDJXMONRRNQJG-UHFFFAOYSA-N 0 3 195.226 0.152 10 0 ACAEHN CCCNC(=O)Nc1n[nH]cc1CN 86456152 573438428 /nfs/dbraw/zinc/43/84/28/573438428.db2.gz MBVJZXWHTCECNT-UHFFFAOYSA-N 0 3 197.242 0.400 10 0 ACAEHN COC1(Cc2ccc(O)cc2)CNC1 257813340 573438445 /nfs/dbraw/zinc/43/84/45/573438445.db2.gz CCSGBIMSYGJKLB-UHFFFAOYSA-N 0 3 193.246 0.923 10 0 ACAEHN COC(=O)[C@H]1CCN(C)[C@H](C)C1 257813175 573438649 /nfs/dbraw/zinc/43/86/49/573438649.db2.gz CAHLKPLJFXCSFB-SFYZADRCSA-N 0 3 171.240 0.890 10 0 ACAEHN O=c1cc(C[C@@H]2CCCC[NH2+]2)[n-][nH]1 107228431 573438667 /nfs/dbraw/zinc/43/86/67/573438667.db2.gz FGWUSACHSFVFRO-ZETCQYMHSA-N 0 3 181.239 0.388 10 0 ACAEHN C[C@H]1CCCN[C@@H]1C(=O)N1CCCO1 235595510 573438682 /nfs/dbraw/zinc/43/86/82/573438682.db2.gz NMZJSOPRLGSBKD-IUCAKERBSA-N 0 3 198.266 0.538 10 0 ACAEHN Nc1cc2c([nH]c1=O)CNCC2 258652167 573439153 /nfs/dbraw/zinc/43/91/53/573439153.db2.gz ZNRWLVGMOIEDIP-UHFFFAOYSA-N 0 3 165.196 0.015 10 0 ACAEHN CN(C)CCc1onc2c1CCNC2 107236299 573439156 /nfs/dbraw/zinc/43/91/56/573439156.db2.gz LEXMSILRKVYTJR-UHFFFAOYSA-N 0 3 195.266 0.424 10 0 ACAEHN COc1ccc2c(c1)[C@H](N)[C@@H](O)C2=O 238396023 573438861 /nfs/dbraw/zinc/43/88/61/573438861.db2.gz TXEJUOKOHQZBPA-WCBMZHEXSA-N 0 3 193.202 0.252 10 0 ACAEHN Cn1[n-]c(=O)c2c1CC[NH2+]C2(C)C 107228828 573438928 /nfs/dbraw/zinc/43/89/28/573438928.db2.gz SUGYMSBCAQFFGD-UHFFFAOYSA-N 0 3 181.239 0.507 10 0 ACAEHN Cn1[nH]c(=O)c2c1CCNC2(C)C 107228828 573438933 /nfs/dbraw/zinc/43/89/33/573438933.db2.gz SUGYMSBCAQFFGD-UHFFFAOYSA-N 0 3 181.239 0.507 10 0 ACAEHN CCOC(=O)Nc1c(CN)cnn1C 86456170 573438934 /nfs/dbraw/zinc/43/89/34/573438934.db2.gz FZVSUINSGZWULW-UHFFFAOYSA-N 0 3 198.226 0.447 10 0 ACAEHN CCCNCC(=O)N1CCC(=O)CC1 308582048 573439124 /nfs/dbraw/zinc/43/91/24/573439124.db2.gz GWFZXZOYLALWQJ-UHFFFAOYSA-N 0 3 198.266 0.178 10 0 ACAEHN NC[C@H]1CN=C(Cc2ccccc2)O1 258344939 573439233 /nfs/dbraw/zinc/43/92/33/573439233.db2.gz VQHAVKVWGUAYCH-JTQLQIEISA-N 0 3 190.246 0.985 10 0 ACAEHN C[C@@H]([NH3+])Cc1cc(=O)[n-]c(C2CC2)n1 107234447 573439242 /nfs/dbraw/zinc/43/92/42/573439242.db2.gz AXRIDCHOVDCGRT-ZCFIWIBFSA-N 0 3 193.250 0.949 10 0 ACAEHN COC(=O)Nc1c(CN)cnn1C 86456171 573439244 /nfs/dbraw/zinc/43/92/44/573439244.db2.gz BYTDOJRNAUWNGM-UHFFFAOYSA-N 0 3 184.199 0.057 10 0 ACAEHN C[C@@H]1NCc2c(C(N)=O)cccc21 238395738 573439250 /nfs/dbraw/zinc/43/92/50/573439250.db2.gz BLBZDBRNSZGHPF-LURJTMIESA-N 0 3 176.219 0.950 10 0 ACAEHN CS(=O)(=O)C1(CN)CC2(CC2)C1 83174365 573439297 /nfs/dbraw/zinc/43/92/97/573439297.db2.gz QFDXFKLHIVBZPG-UHFFFAOYSA-N 0 3 189.280 0.303 10 0 ACAEHN CN1CC[C@@H](c2csc(=NN)[nH]2)C1 259449389 573439314 /nfs/dbraw/zinc/43/93/14/573439314.db2.gz ZENZQEKAGNPNFB-ZCFIWIBFSA-N 0 3 198.295 0.848 10 0 ACAEHN Nc1oncc1[C@H]1CCCN1 258652211 573439519 /nfs/dbraw/zinc/43/95/19/573439519.db2.gz ZOFLSAOODQNOSZ-ZCFIWIBFSA-N 0 3 153.185 0.681 10 0 ACAEHN CCN(C)C(=O)Nc1n[nH]cc1CN 86456158 573439521 /nfs/dbraw/zinc/43/95/21/573439521.db2.gz RLCBEQXGILWSHJ-UHFFFAOYSA-N 0 3 197.242 0.352 10 0 ACAEHN COc1nn(C)c2c1CCNC2(C)C 107236244 573439600 /nfs/dbraw/zinc/43/96/00/573439600.db2.gz RLIAINNWELTDFJ-UHFFFAOYSA-N 0 3 195.266 0.810 10 0 ACAEHN O=c1cc(CC[C@@H]2CCCC[NH2+]2)[n-][nH]1 107236385 573439798 /nfs/dbraw/zinc/43/97/98/573439798.db2.gz ZCFNWCJAXYRLRE-QMMMGPOBSA-N 0 3 195.266 0.778 10 0 ACAEHN C[C@@H](O)C[C@@H](N)c1ccncc1 238395159 573439809 /nfs/dbraw/zinc/43/98/09/573439809.db2.gz PNHUTBHQWGEJKT-VXNVDRBHSA-N 0 3 166.224 0.852 10 0 ACAEHN CCN[C@H](COC)c1cncn1C 126221276 573439838 /nfs/dbraw/zinc/43/98/38/573439838.db2.gz HSUXHVTYOJVOFU-MRVPVSSYSA-N 0 3 183.255 0.717 10 0 ACAEHN Cn1nc([C@@H]2CCCCN2)cc1N 107227765 573439869 /nfs/dbraw/zinc/43/98/69/573439869.db2.gz KGMQHCKSGUAXHP-ZETCQYMHSA-N 0 3 180.255 0.817 10 0 ACAEHN O=c1cc(C[C@@H]2CCC[NH2+]C2)[n-][nH]1 107228425 573439895 /nfs/dbraw/zinc/43/98/95/573439895.db2.gz MYOMEAXALXQYIN-ZETCQYMHSA-N 0 3 181.239 0.245 10 0 ACAEHN CC[C@@H]1NCCc2c(N)nc(C)nc21 107233920 573440047 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Cc1nc(N)c2c(n1)C(C)(C)NCC2 107233923 573441306 /nfs/dbraw/zinc/44/13/06/573441306.db2.gz NXBTZVUVTPFROP-UHFFFAOYSA-N 0 3 192.266 0.748 10 0 ACAEHN Nc1oncc1[C@@H]1CCCN1 258652209 573441316 /nfs/dbraw/zinc/44/13/16/573441316.db2.gz ZOFLSAOODQNOSZ-LURJTMIESA-N 0 3 153.185 0.681 10 0 ACAEHN COc1ccc(CO)nc1[C@H](C)N 238396589 573441341 /nfs/dbraw/zinc/44/13/41/573441341.db2.gz XUASQRVOFMELRM-LURJTMIESA-N 0 3 182.223 0.602 10 0 ACAEHN COCC(=N)CC(C)=O 238397586 573441351 /nfs/dbraw/zinc/44/13/51/573441351.db2.gz KXUGNRLUCJMNBV-UHFFFAOYSA-N 0 3 129.159 0.632 10 0 ACAEHN CC[C@H]1NCCc2c1n(C)[nH]c2=O 107228823 573441391 /nfs/dbraw/zinc/44/13/91/573441391.db2.gz XQQICPQIKNUPSR-SSDOTTSWSA-N 0 3 181.239 0.723 10 0 ACAEHN O=c1cc(C[C@H]2CCCC[NH2+]2)[n-][nH]1 107228435 573441430 /nfs/dbraw/zinc/44/14/30/573441430.db2.gz FGWUSACHSFVFRO-SSDOTTSWSA-N 0 3 181.239 0.388 10 0 ACAEHN CC(C)c1nc(=O)[nH]c2c1CNCC2 107234374 573441584 /nfs/dbraw/zinc/44/15/84/573441584.db2.gz CNILTDKXOMVFOA-UHFFFAOYSA-N 0 3 193.250 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/nfs/dbraw/zinc/44/27/96/573442796.db2.gz NLXPRUWRSRQEAY-RQJHMYQMSA-N 0 3 196.254 0.775 10 0 ACAEHN C[C@H]1CN[C@H](CCCO)OC1 258355457 573442825 /nfs/dbraw/zinc/44/28/25/573442825.db2.gz FZSQDWULROBZCC-YUMQZZPRSA-N 0 3 159.229 0.341 10 0 ACAEHN COc1ccc(CO)nc1[C@H]1CCN1 238396729 573443057 /nfs/dbraw/zinc/44/30/57/573443057.db2.gz PRGOBGFCBCUJDH-MRVPVSSYSA-N 0 3 194.234 0.617 10 0 ACAEHN NCc1ccnc(=O)n1C1CC1 107249808 573443689 /nfs/dbraw/zinc/44/36/89/573443689.db2.gz WVVBYVRQVPGHIE-UHFFFAOYSA-N 0 3 165.196 0.037 10 0 ACAEHN CS[C@@H]1C(=O)O[C@@H]2CCN[C@H]12 238397948 573443770 /nfs/dbraw/zinc/44/37/70/573443770.db2.gz UGIXWPFIMRXNHG-SRQIZXRXSA-N 0 3 173.237 0.005 10 0 ACAEHN COC(=O)c1ccc([C@@H](C)N)[nH]1 238397891 573443834 /nfs/dbraw/zinc/44/38/34/573443834.db2.gz PDWFIRQQJFRKJP-RXMQYKEDSA-N 0 3 168.196 0.821 10 0 ACAEHN C[C@@H]1CN[C@H](CCCO)OC1 258355456 573443859 /nfs/dbraw/zinc/44/38/59/573443859.db2.gz FZSQDWULROBZCC-SFYZADRCSA-N 0 3 159.229 0.341 10 0 ACAEHN Cn1cc(CN)c(Cl)n1 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573450963 /nfs/dbraw/zinc/45/09/63/573450963.db2.gz AIUIMUZVDOJNJJ-DMTCNVIQSA-N 0 3 121.180 0.399 10 0 ACAEHN C[C@H](F)[C@@H]1CN(C)CCN1 107257058 573451204 /nfs/dbraw/zinc/45/12/04/573451204.db2.gz GUJKHIDYNAPPFX-BQBZGAKWSA-N 0 3 146.209 0.248 10 0 ACAEHN NCc1ccn(-c2ncccn2)n1 257816678 573449024 /nfs/dbraw/zinc/44/90/24/573449024.db2.gz DGTLWWNARCRPSV-UHFFFAOYSA-N 0 3 175.195 0.121 10 0 ACAEHN C[C@@H](O)C[C@H](N)c1cccnc1 238399123 573446990 /nfs/dbraw/zinc/44/69/90/573446990.db2.gz BXGSEIQQJYAQIM-APPZFPTMSA-N 0 3 166.224 0.852 10 0 ACAEHN CSc1c(CN)cnn1C 107249711 573447048 /nfs/dbraw/zinc/44/70/48/573447048.db2.gz AOSQRQIIWGLWAI-UHFFFAOYSA-N 0 3 157.242 0.601 10 0 ACAEHN NCc1cnc(N)nc1Cl 107249751 573447122 /nfs/dbraw/zinc/44/71/22/573447122.db2.gz QSNAFJPWPXYAMS-UHFFFAOYSA-N 0 3 158.592 0.171 10 0 ACAEHN C=Cn1cc(CN[C@H](C)[C@@H](C)O)cn1 393665117 573447190 /nfs/dbraw/zinc/44/71/90/573447190.db2.gz GKLGEXZCRAIPIB-RKDXNWHRSA-N 0 3 195.266 0.843 10 0 ACAEHN CSc1nc(N)ncc1CN 107249991 573447251 /nfs/dbraw/zinc/44/72/51/573447251.db2.gz YBIVQLQNULZTKT-UHFFFAOYSA-N 0 3 170.241 0.239 10 0 ACAEHN [NH3+]C1(CCc2cnc[n-]c2=O)CC1 257816261 573447256 /nfs/dbraw/zinc/44/72/56/573447256.db2.gz DDYOUNZQXHGDRW-UHFFFAOYSA-N 0 3 179.223 0.606 10 0 ACAEHN CN1CC[C@@]2(CC[C@@H](F)CN2)C1 257816244 573447278 /nfs/dbraw/zinc/44/72/78/573447278.db2.gz DDKFFOIQDRIWGR-BDAKNGLRSA-N 0 3 172.247 0.782 10 0 ACAEHN Nc1ccncc1CN1CCC1 258655169 573447282 /nfs/dbraw/zinc/44/72/82/573447282.db2.gz ZSZNSZNDGZCPPK-UHFFFAOYSA-N 0 3 163.224 0.870 10 0 ACAEHN CSc1cc(CN)n(C)n1 107249702 573447308 /nfs/dbraw/zinc/44/73/08/573447308.db2.gz YIIQMKGDCYJRMF-UHFFFAOYSA-N 0 3 157.242 0.601 10 0 ACAEHN CCc1nc(CN)cc(OC)n1 107249857 573447489 /nfs/dbraw/zinc/44/74/89/573447489.db2.gz FQADWRODHCZURN-UHFFFAOYSA-N 0 3 167.212 0.506 10 0 ACAEHN CN[C@@](C)(COC1CCC1)C(N)=O 50521678 573447512 /nfs/dbraw/zinc/44/75/12/573447512.db2.gz HZYHODBNOPOUOT-VIFPVBQESA-N 0 3 186.255 0.019 10 0 ACAEHN COc1cc(O)ccc1[C@](C)(N)CO 238398224 573447516 /nfs/dbraw/zinc/44/75/16/573447516.db2.gz CFGCWGGTZXMCLP-SNVBAGLBSA-N 0 3 197.234 0.567 10 0 ACAEHN CN1CC[C@@]2(CC[C@H](F)CN2)C1 257816247 573447571 /nfs/dbraw/zinc/44/75/71/573447571.db2.gz DDKFFOIQDRIWGR-IUCAKERBSA-N 0 3 172.247 0.782 10 0 ACAEHN Cc1cc(CN)nn1CCF 107255607 573447634 /nfs/dbraw/zinc/44/76/34/573447634.db2.gz HCGQYRUMRZWAJS-UHFFFAOYSA-N 0 3 157.192 0.620 10 0 ACAEHN c1cnn(C[C@H]2CCC3(CNC3)O2)c1 686239018 573447651 /nfs/dbraw/zinc/44/76/51/573447651.db2.gz ZVFIMLQTUMNZTA-SECBINFHSA-N 0 3 193.250 0.404 10 0 ACAEHN C[C@@H]1CCCN(C)[C@@H]1C(N)=O 238398570 573447715 /nfs/dbraw/zinc/44/77/15/573447715.db2.gz VGFHZJUAYZDSKG-RQJHMYQMSA-N 0 3 156.229 0.202 10 0 ACAEHN CS[C@](N)(CO)CC1CC1 238398191 573447986 /nfs/dbraw/zinc/44/79/86/573447986.db2.gz BUUOVPDJRFQMDM-ZETCQYMHSA-N 0 3 161.270 0.797 10 0 ACAEHN NCc1c2c(nn1C1CC1)CCOC2 257816326 573447994 /nfs/dbraw/zinc/44/79/94/573447994.db2.gz DHYCIIGUICUHHH-UHFFFAOYSA-N 0 3 193.250 0.749 10 0 ACAEHN 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196.254 0.213 10 0 ACAEHN NCc1cn2cc(Cl)cnc2n1 84858303 169225572 /nfs/dbraw/zinc/22/55/72/169225572.db2.gz XUXZDAKSKXSXRI-UHFFFAOYSA-N 0 3 182.614 0.841 10 0 ACAEHN NCc1ccnn1C1CC1 75844944 169225581 /nfs/dbraw/zinc/22/55/81/169225581.db2.gz ATZWYDHWESUSBY-UHFFFAOYSA-N 0 3 137.186 0.677 10 0 ACAEHN NCc1cn2ncccc2n1 71477335 169225585 /nfs/dbraw/zinc/22/55/85/169225585.db2.gz GOWKJFMSNKSFKR-UHFFFAOYSA-N 0 3 148.169 0.188 10 0 ACAEHN NCc1cn2c(n1)CSCC2 82854674 169225589 /nfs/dbraw/zinc/22/55/89/169225589.db2.gz FFOWYLHDNMSITR-UHFFFAOYSA-N 0 3 169.253 0.589 10 0 ACAEHN NCc1ccoc1CN1CCOCC1 52377796 169225592 /nfs/dbraw/zinc/22/55/92/169225592.db2.gz DSVWUYJAIDWRGY-UHFFFAOYSA-N 0 3 196.250 0.571 10 0 ACAEHN NCc1ccnc2c1COCC2 82850926 169225596 /nfs/dbraw/zinc/22/55/96/169225596.db2.gz UMHQFGZLCYXSJS-UHFFFAOYSA-N 0 3 164.208 0.613 10 0 ACAEHN NCc1cnc(-c2ccncc2)nc1 35323113 169225621 /nfs/dbraw/zinc/22/56/21/169225621.db2.gz QWIOTZAQNGVSFX-UHFFFAOYSA-N 0 3 186.218 0.997 10 0 ACAEHN 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/nfs/dbraw/zinc/10/73/39/171107339.db2.gz HQINNFZTXFDEHX-ZETCQYMHSA-N 0 3 157.213 0.631 10 0 ACAEHN CC1(C)CO[C@@](C)(CN)O1 71490273 171107348 /nfs/dbraw/zinc/10/73/48/171107348.db2.gz DBBPJQHULANPEU-SSDOTTSWSA-N 0 3 145.202 0.487 10 0 ACAEHN CC1(C)COC([C@@H]2CCCN2)=N1 71481971 171107406 /nfs/dbraw/zinc/10/74/06/171107406.db2.gz XMHHFVNUDFSRRX-ZETCQYMHSA-N 0 3 168.240 0.946 10 0 ACAEHN CC1(C)CO[C@H](CN)O1 71490237 171107438 /nfs/dbraw/zinc/10/74/38/171107438.db2.gz HCCDNCUYGKEOBW-YFKPBYRVSA-N 0 3 131.175 0.097 10 0 ACAEHN NC[C@@H]1OCC2(CCCC2)O1 71490225 171107441 /nfs/dbraw/zinc/10/74/41/171107441.db2.gz HQINNFZTXFDEHX-SSDOTTSWSA-N 0 3 157.213 0.631 10 0 ACAEHN CC1(C)COC([C@H]2CCCN2)=N1 71481972 171107517 /nfs/dbraw/zinc/10/75/17/171107517.db2.gz XMHHFVNUDFSRRX-SSDOTTSWSA-N 0 3 168.240 0.946 10 0 ACAEHN NC[C@]1(c2ccccc2)CNC(=O)O1 71506067 171107847 /nfs/dbraw/zinc/10/78/47/171107847.db2.gz XIAAHGKNEYPGSH-SNVBAGLBSA-N 0 3 192.218 0.580 10 0 ACAEHN NC[C@]1(c2cccs2)CNC(=O)O1 71507716 171108377 /nfs/dbraw/zinc/10/83/77/171108377.db2.gz CIVYRNZKTMMXDZ-MRVPVSSYSA-N 0 3 198.247 0.642 10 0 ACAEHN CN(C)CCOc1ncccc1O 71873541 171108811 /nfs/dbraw/zinc/10/88/11/171108811.db2.gz DKPGBKNVVBCHMI-UHFFFAOYSA-N 0 3 182.223 0.728 10 0 ACAEHN Nc1ccc(Cl)cc1[C@H](N)CO 72197584 171109035 /nfs/dbraw/zinc/10/90/35/171109035.db2.gz QOQMPPBVTSHZNF-MRVPVSSYSA-N 0 3 186.642 0.914 10 0 ACAEHN Nc1ccc(F)cc1[C@H](N)CO 72197332 171109037 /nfs/dbraw/zinc/10/90/37/171109037.db2.gz QEDQMQUARDVHKK-MRVPVSSYSA-N 0 3 170.187 0.400 10 0 ACAEHN Nc1ccc(Cl)c([C@@H](N)CO)c1 72197583 171109050 /nfs/dbraw/zinc/10/90/50/171109050.db2.gz UDTWBYYWOYYTLE-QMMMGPOBSA-N 0 3 186.642 0.914 10 0 ACAEHN Nc1ccc(F)cc1[C@@H](N)CO 72197333 171109059 /nfs/dbraw/zinc/10/90/59/171109059.db2.gz QEDQMQUARDVHKK-QMMMGPOBSA-N 0 3 170.187 0.400 10 0 ACAEHN Nc1ccc(F)c([C@@H](N)CO)c1 72197339 171109141 /nfs/dbraw/zinc/10/91/41/171109141.db2.gz WNSIAXDQSXYNOD-QMMMGPOBSA-N 0 3 170.187 0.400 10 0 ACAEHN Nc1ccc(Cl)c([C@H](N)CO)c1 72197582 171109299 /nfs/dbraw/zinc/10/92/99/171109299.db2.gz UDTWBYYWOYYTLE-MRVPVSSYSA-N 0 3 186.642 0.914 10 0 ACAEHN Nc1ccc(F)c([C@H](N)CO)c1 72197338 171109312 /nfs/dbraw/zinc/10/93/12/171109312.db2.gz WNSIAXDQSXYNOD-MRVPVSSYSA-N 0 3 170.187 0.400 10 0 ACAEHN Nc1ccc(Cl)cc1[C@@H](N)CO 72197585 171109397 /nfs/dbraw/zinc/10/93/97/171109397.db2.gz QOQMPPBVTSHZNF-QMMMGPOBSA-N 0 3 186.642 0.914 10 0 ACAEHN CC(=O)Nc1cccc([C@@H](N)CO)c1 72197708 171109658 /nfs/dbraw/zinc/10/96/58/171109658.db2.gz WIHOVWQHRWHMMP-JTQLQIEISA-N 0 3 194.234 0.637 10 0 ACAEHN CC(=O)Nc1cccc([C@H](N)CO)c1 72197707 171109695 /nfs/dbraw/zinc/10/96/95/171109695.db2.gz WIHOVWQHRWHMMP-SNVBAGLBSA-N 0 3 194.234 0.637 10 0 ACAEHN O=C=C/C=C1/C=CC=CN1 72231325 171109887 /nfs/dbraw/zinc/10/98/87/171109887.db2.gz VTPNNCZVJNDTOM-YVMONPNESA-N 0 3 133.150 0.931 10 0 ACAEHN CN1CCCC[C@@H]1N 72231426 171110895 /nfs/dbraw/zinc/11/08/95/171110895.db2.gz KJWNKJWHMQSPNZ-ZCFIWIBFSA-N 0 3 114.192 0.387 10 0 ACAEHN CN1CCCC[C@H]1N 72231427 171111313 /nfs/dbraw/zinc/11/13/13/171111313.db2.gz KJWNKJWHMQSPNZ-LURJTMIESA-N 0 3 114.192 0.387 10 0 ACAEHN N=C1COc2cc(N)ccc2N1 75490692 171111433 /nfs/dbraw/zinc/11/14/33/171111433.db2.gz CZIQXPWJTAPSBR-UHFFFAOYSA-N 0 3 163.180 0.650 10 0 ACAEHN CCOC(=O)Cc1cn(C)c(N)n1 75576246 171113771 /nfs/dbraw/zinc/11/37/71/171113771.db2.gz DHCKFAKPSCECIQ-UHFFFAOYSA-N 0 3 183.211 0.108 10 0 ACAEHN CN1C(=O)CC[C@H]1c1cnccc1N 75580181 171114309 /nfs/dbraw/zinc/11/43/09/171114309.db2.gz MMFJQGZYJDIZDC-VIFPVBQESA-N 0 3 191.234 0.957 10 0 ACAEHN CN1C(=O)CC[C@@H]1c1cnccc1N 75580183 171114314 /nfs/dbraw/zinc/11/43/14/171114314.db2.gz MMFJQGZYJDIZDC-SECBINFHSA-N 0 3 191.234 0.957 10 0 ACAEHN On1ccnc1[C@H]1CCCN1 75868322 171115696 /nfs/dbraw/zinc/11/56/96/171115696.db2.gz IQQVGTRLQOTQJZ-ZCFIWIBFSA-N 0 3 153.185 0.545 10 0 ACAEHN CN1CCC(c2nnc[nH]2)CC1 75906191 171115702 /nfs/dbraw/zinc/11/57/02/171115702.db2.gz CRVKLDQCZNVQKS-UHFFFAOYSA-N 0 3 166.228 0.614 10 0 ACAEHN On1ccnc1[C@@H]1CCCN1 75868321 171116044 /nfs/dbraw/zinc/11/60/44/171116044.db2.gz IQQVGTRLQOTQJZ-LURJTMIESA-N 0 3 153.185 0.545 10 0 ACAEHN c1cncc(C[C@H]2COCCN2)c1 76167121 171116305 /nfs/dbraw/zinc/11/63/05/171116305.db2.gz QNCAPSQSXJWCBF-JTQLQIEISA-N 0 3 178.235 0.613 10 0 ACAEHN Oc1ccc(C[C@H]2COCCN2)cc1 76167147 171116343 /nfs/dbraw/zinc/11/63/43/171116343.db2.gz PPQSQPXAIUFBRQ-JTQLQIEISA-N 0 3 193.246 0.923 10 0 ACAEHN Oc1cccc(C[C@@H]2COCCN2)c1 76167144 171116545 /nfs/dbraw/zinc/11/65/45/171116545.db2.gz PRJPIBQHWPFECP-SNVBAGLBSA-N 0 3 193.246 0.923 10 0 ACAEHN Oc1ccc(C[C@@H]2COCCN2)cc1 76167146 171116561 /nfs/dbraw/zinc/11/65/61/171116561.db2.gz PPQSQPXAIUFBRQ-SNVBAGLBSA-N 0 3 193.246 0.923 10 0 ACAEHN Oc1cccc(C[C@H]2COCCN2)c1 76167145 171116593 /nfs/dbraw/zinc/11/65/93/171116593.db2.gz PRJPIBQHWPFECP-JTQLQIEISA-N 0 3 193.246 0.923 10 0 ACAEHN Nc1ccc(C[C@H]2COCCN2)cn1 76167149 171116656 /nfs/dbraw/zinc/11/66/56/171116656.db2.gz GYJZQSRPSBVJQH-VIFPVBQESA-N 0 3 193.250 0.195 10 0 ACAEHN c1cc(C2=NCCN2)c2c[nH]nc2c1 76188845 171116781 /nfs/dbraw/zinc/11/67/81/171116781.db2.gz BYHQTWFMQAYBCI-UHFFFAOYSA-N 0 3 186.218 0.913 10 0 ACAEHN c1cncc(C[C@@H]2COCCN2)c1 76167120 171116796 /nfs/dbraw/zinc/11/67/96/171116796.db2.gz QNCAPSQSXJWCBF-SNVBAGLBSA-N 0 3 178.235 0.613 10 0 ACAEHN NCC1(c2ccccc2O)COC1 76603211 171118602 /nfs/dbraw/zinc/11/86/02/171118602.db2.gz PAECKJXKUVXQIR-UHFFFAOYSA-N 0 3 179.219 0.619 10 0 ACAEHN CN1CCC[C@@H](Nc2cc[nH]n2)C1 76604407 171118611 /nfs/dbraw/zinc/11/86/11/171118611.db2.gz KIJPZJOTCMMULZ-MRVPVSSYSA-N 0 3 180.255 0.916 10 0 ACAEHN CN1CCC(Nc2cc[nH]n2)CC1 76604411 171118665 /nfs/dbraw/zinc/11/86/65/171118665.db2.gz BPSXGUBZIHNHRK-UHFFFAOYSA-N 0 3 180.255 0.916 10 0 ACAEHN CN1CCC[C@@H](Nc2cn[nH]c2)C1 76604388 171118818 /nfs/dbraw/zinc/11/88/18/171118818.db2.gz JQKOOUHBVBMLIE-MRVPVSSYSA-N 0 3 180.255 0.916 10 0 ACAEHN CN1CC(NCc2ccn(C)c2)C1 76603609 171118878 /nfs/dbraw/zinc/11/88/78/171118878.db2.gz UUDQZMDGOHWWJP-UHFFFAOYSA-N 0 3 179.267 0.429 10 0 ACAEHN CN1CCC[C@@H](Nc2cncnc2)C1 76635577 171119388 /nfs/dbraw/zinc/11/93/88/171119388.db2.gz IIAQQQYBYQQCAW-SECBINFHSA-N 0 3 192.266 0.983 10 0 ACAEHN CN1CCC(Nc2cncnc2)CC1 76635579 171119794 /nfs/dbraw/zinc/11/97/94/171119794.db2.gz DICTZYQUZZGGDU-UHFFFAOYSA-N 0 3 192.266 0.983 10 0 ACAEHN Cc1ccccc1[C@@H](O)[C@@H](N)CO 77268816 171120267 /nfs/dbraw/zinc/12/02/67/171120267.db2.gz GQFAYGLHZVSKNQ-VHSXEESVSA-N 0 3 181.235 0.348 10 0 ACAEHN Cc1ccccc1[C@@H](O)[C@H](N)CO 77268807 171120290 /nfs/dbraw/zinc/12/02/90/171120290.db2.gz GQFAYGLHZVSKNQ-NXEZZACHSA-N 0 3 181.235 0.348 10 0 ACAEHN Cc1ccccc1[C@H](O)[C@@H](N)CO 77268811 171120496 /nfs/dbraw/zinc/12/04/96/171120496.db2.gz GQFAYGLHZVSKNQ-UWVGGRQHSA-N 0 3 181.235 0.348 10 0 ACAEHN Cc1ccccc1[C@H](O)[C@H](N)CO 77268804 171120730 /nfs/dbraw/zinc/12/07/30/171120730.db2.gz GQFAYGLHZVSKNQ-ZJUUUORDSA-N 0 3 181.235 0.348 10 0 ACAEHN COc1ccc(O)cc1CN 78766290 171121256 /nfs/dbraw/zinc/12/12/56/171121256.db2.gz NUIBAZCLDAIDLE-UHFFFAOYSA-N 0 3 153.181 0.860 10 0 ACAEHN NCC(=O)Nc1ccc2[nH]cnc2c1 82254579 171121964 /nfs/dbraw/zinc/12/19/64/171121964.db2.gz VXRDSZROAZZHGJ-UHFFFAOYSA-N 0 3 190.206 0.460 10 0 ACAEHN NCC(=O)Nc1ccc2nc[nH]c2c1 82254579 171121966 /nfs/dbraw/zinc/12/19/66/171121966.db2.gz VXRDSZROAZZHGJ-UHFFFAOYSA-N 0 3 190.206 0.460 10 0 ACAEHN CCNc1ccc(CN)nn1 82631869 171123059 /nfs/dbraw/zinc/12/30/59/171123059.db2.gz RWBVHHUJLAEARU-UHFFFAOYSA-N 0 3 152.201 0.367 10 0 ACAEHN CC(C)C(=O)C(C)(C)N 82411143 171123202 /nfs/dbraw/zinc/12/32/02/171123202.db2.gz GVKKKIKDZHLXCE-UHFFFAOYSA-N 0 3 129.203 0.949 10 0 ACAEHN CCCc1ncncc1CN 82631807 171123280 /nfs/dbraw/zinc/12/32/80/171123280.db2.gz SOZQRQZFGGUJLU-UHFFFAOYSA-N 0 3 151.213 0.888 10 0 ACAEHN CCCc1ncc(C[NH3+])c(=O)[n-]1 82633067 171123808 /nfs/dbraw/zinc/12/38/08/171123808.db2.gz HHSKRLHLGGTUSJ-UHFFFAOYSA-N 0 3 167.212 0.181 10 0 ACAEHN CN(C)c1ncc(CN)c(C2CC2)n1 82636864 171123927 /nfs/dbraw/zinc/12/39/27/171123927.db2.gz NGGMXAXQOOZZGH-UHFFFAOYSA-N 0 3 192.266 0.879 10 0 ACAEHN NC1(c2nnc3n2CCC3)CCC1 83272946 171129045 /nfs/dbraw/zinc/12/90/45/171129045.db2.gz GZEORNWKBJNUDQ-UHFFFAOYSA-N 0 3 178.239 0.562 10 0 ACAEHN Cc1nnc(N2CCN[C@H](C)C2)s1 83342968 171130723 /nfs/dbraw/zinc/13/07/23/171130723.db2.gz CZNUUNFTJAOGGL-ZCFIWIBFSA-N 0 3 198.295 0.645 10 0 ACAEHN NC1(c2nnc([C@@H]3CCCN3)o2)CC1 83342118 171130991 /nfs/dbraw/zinc/13/09/91/171130991.db2.gz YMGVEAJCYMGGBC-LURJTMIESA-N 0 3 194.238 0.442 10 0 ACAEHN NC1(c2nnc([C@H]3CCCN3)o2)CC1 83342120 171131005 /nfs/dbraw/zinc/13/10/05/171131005.db2.gz YMGVEAJCYMGGBC-ZCFIWIBFSA-N 0 3 194.238 0.442 10 0 ACAEHN O=C([O-])C1([NH2+]CC2CC2)CCNCC1 40695418 171131935 /nfs/dbraw/zinc/13/19/35/171131935.db2.gz AIDWWFWGGXPSTP-UHFFFAOYSA-N 0 3 198.266 0.193 10 0 ACAEHN CN(C)CCOc1cccc(N)n1 87731782 171133243 /nfs/dbraw/zinc/13/32/43/171133243.db2.gz WPPCTJBZEZBLRM-UHFFFAOYSA-N 0 3 181.239 0.604 10 0 ACAEHN NCc1[nH]ccc(=O)c1Cl 95773670 171138912 /nfs/dbraw/zinc/13/89/12/171138912.db2.gz IWTXVQMJVMAHPV-UHFFFAOYSA-N 0 3 158.588 0.487 10 0 ACAEHN Cc1ccnc(F)c1CN 95768633 171138991 /nfs/dbraw/zinc/13/89/91/171138991.db2.gz YKSRJXRSHKYORK-UHFFFAOYSA-N 0 3 140.161 0.988 10 0 ACAEHN CN(C)c1cnnc(N)c1 95930073 171140429 /nfs/dbraw/zinc/14/04/29/171140429.db2.gz YEFPJYDHBWYECB-UHFFFAOYSA-N 0 3 138.174 0.125 10 0 ACAEHN CN(C)CCOc1ncccc1CO 40884196 171143629 /nfs/dbraw/zinc/14/36/29/171143629.db2.gz IJKUJSWROVCFJW-UHFFFAOYSA-N 0 3 196.250 0.514 10 0 ACAEHN CN(C)CCOc1ccc(CO)cn1 40884206 171143832 /nfs/dbraw/zinc/14/38/32/171143832.db2.gz SMSBXAGZTYDAQK-UHFFFAOYSA-N 0 3 196.250 0.514 10 0 ACAEHN CN(C)CCOc1cc(CO)ccn1 40884210 171143848 /nfs/dbraw/zinc/14/38/48/171143848.db2.gz ALIYKSFJHGNFQS-UHFFFAOYSA-N 0 3 196.250 0.514 10 0 ACAEHN NC1=CCC[C@H]2C=CCN[C@@H]12 100183165 171143996 /nfs/dbraw/zinc/14/39/96/171143996.db2.gz GHXBMQDYQYSCSF-IONNQARKSA-N 0 3 150.225 0.767 10 0 ACAEHN NC1=CCC[C@@H]2C=CCN[C@H]12 100183157 171144135 /nfs/dbraw/zinc/14/41/35/171144135.db2.gz GHXBMQDYQYSCSF-APPZFPTMSA-N 0 3 150.225 0.767 10 0 ACAEHN NC1=CCC[C@H]2C=CCN[C@H]12 100183159 171144140 /nfs/dbraw/zinc/14/41/40/171144140.db2.gz GHXBMQDYQYSCSF-CBAPKCEASA-N 0 3 150.225 0.767 10 0 ACAEHN NC1=CCC[C@@H]2C=CCN[C@@H]12 100183163 171144160 /nfs/dbraw/zinc/14/41/60/171144160.db2.gz GHXBMQDYQYSCSF-VXNVDRBHSA-N 0 3 150.225 0.767 10 0 ACAEHN N#[N+]C=C([O-])CC[C@H]([NH3+])C(=O)[O-] 100168848 171144164 /nfs/dbraw/zinc/14/41/64/171144164.db2.gz MKZFABOMIIHLIT-BHYDHMSTSA-O 0 3 172.164 0.431 10 0 ACAEHN N=C1Cc2c(O)cccc2N1 100182775 171144331 /nfs/dbraw/zinc/14/43/31/171144331.db2.gz VCEVWWBRERTKMW-UHFFFAOYSA-N 0 3 148.165 0.937 10 0 ACAEHN NC1=CC(=O)OC1OCC1CCCC1 100278286 171144730 /nfs/dbraw/zinc/14/47/30/171144730.db2.gz YDAJJXXWRCQAOI-SNVBAGLBSA-N 0 3 197.234 0.919 10 0 ACAEHN c1n[nH]nc1CNC[C@@H]1CCCO1 41050770 171145338 /nfs/dbraw/zinc/14/53/38/171145338.db2.gz RZZUCNXQTIHTOO-QMMMGPOBSA-N 0 3 182.227 0.073 10 0 ACAEHN c1[nH]nnc1CNC[C@@H]1CCCO1 41050770 171145341 /nfs/dbraw/zinc/14/53/41/171145341.db2.gz RZZUCNXQTIHTOO-QMMMGPOBSA-N 0 3 182.227 0.073 10 0 ACAEHN c1n[nH]nc1CNC[C@H]1CCCO1 41050771 171145355 /nfs/dbraw/zinc/14/53/55/171145355.db2.gz RZZUCNXQTIHTOO-MRVPVSSYSA-N 0 3 182.227 0.073 10 0 ACAEHN c1[nH]nnc1CNC[C@H]1CCCO1 41050771 171145356 /nfs/dbraw/zinc/14/53/56/171145356.db2.gz RZZUCNXQTIHTOO-MRVPVSSYSA-N 0 3 182.227 0.073 10 0 ACAEHN c1c[nH]c(N2CCNCC2)c1 101438984 171145682 /nfs/dbraw/zinc/14/56/82/171145682.db2.gz YINMBNZKJFUYLO-UHFFFAOYSA-N 0 3 151.213 0.424 10 0 ACAEHN CCN1C(=O)C[C@H](NC(C)C)C1=O 102665163 171146487 /nfs/dbraw/zinc/14/64/87/171146487.db2.gz ZSCWNKPAVLJISH-ZETCQYMHSA-N 0 3 184.239 0.132 10 0 ACAEHN NC(=S)CCNCc1cccnc1 41207161 171146532 /nfs/dbraw/zinc/14/65/32/171146532.db2.gz BBEVEZTUQWKCAK-UHFFFAOYSA-N 0 3 195.291 0.847 10 0 ACAEHN CCN1C(=O)C[C@H](NC(C)(C)C)C1=O 102665150 171146637 /nfs/dbraw/zinc/14/66/37/171146637.db2.gz FLDSKMHIOYYLPY-ZETCQYMHSA-N 0 3 198.266 0.522 10 0 ACAEHN CCN1C(=O)C[C@@H](NC2CCC2)C1=O 105037258 171148529 /nfs/dbraw/zinc/14/85/29/171148529.db2.gz UOMWAXOKPZDMGL-MRVPVSSYSA-N 0 3 196.250 0.276 10 0 ACAEHN CC(C)O[C@@H](CN)c1cnn(C)c1 43234929 171149882 /nfs/dbraw/zinc/14/98/82/171149882.db2.gz ASQQGXXELJOCSR-VIFPVBQESA-N 0 3 183.255 0.845 10 0 ACAEHN CC(C)O[C@H](CN)c1cnn(C)c1 43234931 171149955 /nfs/dbraw/zinc/14/99/55/171149955.db2.gz ASQQGXXELJOCSR-SECBINFHSA-N 0 3 183.255 0.845 10 0 ACAEHN [NH3+]Cc1c(-c2ccc[nH]2)nc[n-]c1=O 106625128 171150042 /nfs/dbraw/zinc/15/00/42/171150042.db2.gz IDTIBAGRSCOHOM-UHFFFAOYSA-N 0 3 190.206 0.224 10 0 ACAEHN [NH3+]Cc1c(-c2cc[nH]c2)nc[n-]c1=O 106625131 171150240 /nfs/dbraw/zinc/15/02/40/171150240.db2.gz VIUWWGPBAZGGIZ-UHFFFAOYSA-N 0 3 190.206 0.224 10 0 ACAEHN CC(C)OC(=O)CNCCN(C)C 43446231 171151555 /nfs/dbraw/zinc/15/15/55/171151555.db2.gz PTDGWNFXMCJWAK-UHFFFAOYSA-N 0 3 188.271 0.089 10 0 ACAEHN CC1(C)C[C@@H]1NC(=O)CNC1CC1 45136546 171152679 /nfs/dbraw/zinc/15/26/79/171152679.db2.gz ISZOWBSFGXMDAU-QMMMGPOBSA-N 0 3 182.267 0.653 10 0 ACAEHN CC1(C)C[C@H]1NC(=O)CNC1CC1 45136547 171152755 /nfs/dbraw/zinc/15/27/55/171152755.db2.gz ISZOWBSFGXMDAU-MRVPVSSYSA-N 0 3 182.267 0.653 10 0 ACAEHN CN1CC=C(N)CC1 1690273 171155512 /nfs/dbraw/zinc/15/55/12/171155512.db2.gz MXTMSSBJSSPHKN-UHFFFAOYSA-N 0 3 112.176 0.165 10 0 ACAEHN CC(=O)CCCCN(C)CCO 50134642 171155518 /nfs/dbraw/zinc/15/55/18/171155518.db2.gz MNPSBTFZAMSSPW-UHFFFAOYSA-N 0 3 173.256 0.670 10 0 ACAEHN CC(=O)CCCN(CCO)C1CC1 50158198 171155588 /nfs/dbraw/zinc/15/55/88/171155588.db2.gz JZRKWOWSJGSYGL-UHFFFAOYSA-N 0 3 185.267 0.812 10 0 ACAEHN Nc1nc(O)c(Cc2ccccc2)o1 116645710 171156037 /nfs/dbraw/zinc/15/60/37/171156037.db2.gz DOSOVNDLRXJKCW-QMMMGPOBSA-N 0 3 190.202 0.469 10 0 ACAEHN NC1=NC(=O)C(Cc2ccccc2)O1 116645710 171156040 /nfs/dbraw/zinc/15/60/40/171156040.db2.gz DOSOVNDLRXJKCW-QMMMGPOBSA-N 0 3 190.202 0.469 10 0 ACAEHN Nc1nc(O)c(Cc2ccccc2)o1 116645708 171156067 /nfs/dbraw/zinc/15/60/67/171156067.db2.gz DOSOVNDLRXJKCW-MRVPVSSYSA-N 0 3 190.202 0.469 10 0 ACAEHN NC1=NC(=O)C(Cc2ccccc2)O1 116645708 171156070 /nfs/dbraw/zinc/15/60/70/171156070.db2.gz DOSOVNDLRXJKCW-MRVPVSSYSA-N 0 3 190.202 0.469 10 0 ACAEHN CC(=O)CCCN1CCC(O)CC1 50132264 171156101 /nfs/dbraw/zinc/15/61/01/171156101.db2.gz BJCDPAPWWNQUAM-UHFFFAOYSA-N 0 3 185.267 0.812 10 0 ACAEHN OC1(CCN2CCSCC2)CC1 306175580 171156986 /nfs/dbraw/zinc/15/69/86/171156986.db2.gz IZRYDCDUMYTNNQ-UHFFFAOYSA-N 0 3 187.308 0.950 10 0 ACAEHN CC1(C)COC[C@@H]1NCCF 306334954 171157184 /nfs/dbraw/zinc/15/71/84/171157184.db2.gz AHXJXBCTXSCTAO-ZETCQYMHSA-N 0 3 161.220 0.971 10 0 ACAEHN CC1(C)COC[C@H]1NCCF 306334953 171157300 /nfs/dbraw/zinc/15/73/00/171157300.db2.gz AHXJXBCTXSCTAO-SSDOTTSWSA-N 0 3 161.220 0.971 10 0 ACAEHN CC1(C)OCC[C@@H]1NC1COC1 306465093 171157927 /nfs/dbraw/zinc/15/79/27/171157927.db2.gz ILXIVBHYOTZFEA-QMMMGPOBSA-N 0 3 171.240 0.542 10 0 ACAEHN CC(=O)CCCN(C)C[C@H](C)O 51822176 171160605 /nfs/dbraw/zinc/16/06/05/171160605.db2.gz VEUAWCIGBUVJEP-VIFPVBQESA-N 0 3 173.256 0.668 10 0 ACAEHN CC(=O)CCCN(C)C[C@@H](C)O 51822177 171160990 /nfs/dbraw/zinc/16/09/90/171160990.db2.gz VEUAWCIGBUVJEP-SECBINFHSA-N 0 3 173.256 0.668 10 0 ACAEHN CN(C)C(=O)CCNCc1ccc[nH]1 51789220 171161110 /nfs/dbraw/zinc/16/11/10/171161110.db2.gz ROHQQKVTSBKLFU-UHFFFAOYSA-N 0 3 195.266 0.583 10 0 ACAEHN c1c[nH]c(CNC[C@@H]2COCCO2)c1 51789425 171161247 /nfs/dbraw/zinc/16/12/47/171161247.db2.gz NTRPTJRCQLRIAW-SNVBAGLBSA-N 0 3 196.250 0.520 10 0 ACAEHN c1c[nH]c(CNC[C@H]2COCCO2)c1 51789427 171161298 /nfs/dbraw/zinc/16/12/98/171161298.db2.gz NTRPTJRCQLRIAW-JTQLQIEISA-N 0 3 196.250 0.520 10 0 ACAEHN c1cc(CCNC2COC2)ccn1 76602834 171161749 /nfs/dbraw/zinc/16/17/49/171161749.db2.gz NUOVSVLYUYUWJX-UHFFFAOYSA-N 0 3 178.235 0.613 10 0 ACAEHN CC(C)N(C)C(=O)CN[C@H]1C[C@H]1C 52288102 171162299 /nfs/dbraw/zinc/16/22/99/171162299.db2.gz KWWVCCBSSSMDFB-BDAKNGLRSA-N 0 3 184.283 0.851 10 0 ACAEHN CC(C)N(C)C(=O)CN[C@H]1C[C@@H]1C 52288105 171162363 /nfs/dbraw/zinc/16/23/63/171162363.db2.gz KWWVCCBSSSMDFB-IUCAKERBSA-N 0 3 184.283 0.851 10 0 ACAEHN CC(C)N(C)C(=O)CNC1CCC1 52210531 171162458 /nfs/dbraw/zinc/16/24/58/171162458.db2.gz YFONVMOGLCHAIO-UHFFFAOYSA-N 0 3 184.283 0.995 10 0 ACAEHN CC(C)N(C)C(=O)CN[C@@H]1C[C@H]1C 52288108 171162533 /nfs/dbraw/zinc/16/25/33/171162533.db2.gz KWWVCCBSSSMDFB-RKDXNWHRSA-N 0 3 184.283 0.851 10 0 ACAEHN CC(C)N(C)C(=O)CN[C@@H]1C[C@@H]1C 52288111 171162537 /nfs/dbraw/zinc/16/25/37/171162537.db2.gz KWWVCCBSSSMDFB-DTWKUNHWSA-N 0 3 184.283 0.851 10 0 ACAEHN CCN1C(=O)C[C@H](NCC(C)C)C1=O 102665235 171163803 /nfs/dbraw/zinc/16/38/03/171163803.db2.gz DCQUQAOBLMYJHI-QMMMGPOBSA-N 0 3 198.266 0.379 10 0 ACAEHN CCN1C(=O)C[C@H](NCC2CC2)C1=O 102665313 171163813 /nfs/dbraw/zinc/16/38/13/171163813.db2.gz XJVJBQPHHPPGSB-QMMMGPOBSA-N 0 3 196.250 0.133 10 0 ACAEHN CN(C)CCOC(=O)c1cnccn1 5957916 171164860 /nfs/dbraw/zinc/16/48/60/171164860.db2.gz IFZIGCDSWUQJSC-UHFFFAOYSA-N 0 3 195.222 0.195 10 0 ACAEHN COC(=O)[C@H]1CC[C@H]2CCCN21 39115953 171165586 /nfs/dbraw/zinc/16/55/86/171165586.db2.gz KGGOUMGOPJXMPB-HTQZYQBOSA-N 0 3 169.224 0.786 10 0 ACAEHN CN(C)CCOc1ncccc1N 19754137 171168502 /nfs/dbraw/zinc/16/85/02/171168502.db2.gz PMAYFOWRMGYWBN-UHFFFAOYSA-N 0 3 181.239 0.604 10 0 ACAEHN CN1CCCCn2c1c(N)ccc2=O 82388019 171169054 /nfs/dbraw/zinc/16/90/54/171169054.db2.gz JKVGEECNQYBMKW-UHFFFAOYSA-N 0 3 193.250 0.661 10 0 ACAEHN O=c1cc(CC2CC[NH2+]CC2)nc[n-]1 82388010 171169151 /nfs/dbraw/zinc/16/91/51/171169151.db2.gz ITVLHVIKTXDZKF-UHFFFAOYSA-N 0 3 193.250 0.724 10 0 ACAEHN O=S1(=O)CC[C@@H]2CCCN[C@H]2C1 82390752 171169284 /nfs/dbraw/zinc/16/92/84/171169284.db2.gz APQRFZZWINDQQC-YUMQZZPRSA-N 0 3 189.280 0.173 10 0 ACAEHN O=S1(=O)CC[C@@H]2CCCN[C@@H]2C1 82390754 171169675 /nfs/dbraw/zinc/16/96/75/171169675.db2.gz APQRFZZWINDQQC-JGVFFNPUSA-N 0 3 189.280 0.173 10 0 ACAEHN NC1CN(CCc2cscn2)C1 82393787 171169903 /nfs/dbraw/zinc/16/99/03/171169903.db2.gz KWXHGVXSTMXHAH-UHFFFAOYSA-N 0 3 183.280 0.329 10 0 ACAEHN CN1CCC2(CC1)CC(=O)CCN2 82395153 171170311 /nfs/dbraw/zinc/17/03/11/171170311.db2.gz ICCQJFDRRBVKCI-UHFFFAOYSA-N 0 3 182.267 0.403 10 0 ACAEHN O=c1cc(CC2CC[NH2+]CC2)[n-][nH]1 82395730 171170473 /nfs/dbraw/zinc/17/04/73/171170473.db2.gz IWCSYOISYPCRKC-UHFFFAOYSA-N 0 3 181.239 0.657 10 0 ACAEHN CN1CCC2(CC1)CC(=O)CCO2 82393977 171170526 /nfs/dbraw/zinc/17/05/26/171170526.db2.gz KDXLEOLGLKEERA-UHFFFAOYSA-N 0 3 183.251 0.830 10 0 ACAEHN CN(C)CCOc1cccnc1N 20483743 171170777 /nfs/dbraw/zinc/17/07/77/171170777.db2.gz ZLWCAJCAXZJMHW-UHFFFAOYSA-N 0 3 181.239 0.604 10 0 ACAEHN O=c1[n-]cncc1[C@H]1CCCC[NH2+]1 82397131 171170855 /nfs/dbraw/zinc/17/08/55/171170855.db2.gz JACYEHBRBGOHOH-MRVPVSSYSA-N 0 3 179.223 0.997 10 0 ACAEHN O=c1[n-]cncc1[C@@H]1CCCC[NH2+]1 82397130 171170933 /nfs/dbraw/zinc/17/09/33/171170933.db2.gz JACYEHBRBGOHOH-QMMMGPOBSA-N 0 3 179.223 0.997 10 0 ACAEHN NCC1=NCCc2ccccc21 196288102 171171204 /nfs/dbraw/zinc/17/12/04/171171204.db2.gz KVTFMCBMQHFRLM-UHFFFAOYSA-N 0 3 160.220 0.991 10 0 ACAEHN C[C@@H]1CNC(=O)[C@H]2CCC[C@@H]2N1 82401891 171171440 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107299964 343749080 /nfs/dbraw/zinc/74/90/80/343749080.db2.gz QZIMHMBPUTWRKC-UHFFFAOYSA-N 0 3 195.266 0.995 10 0 ACAEHN Cn1nc2c(c1CN)CSCC2 107321980 343749280 /nfs/dbraw/zinc/74/92/80/343749280.db2.gz NSFHFHMLYQVEJL-UHFFFAOYSA-N 0 3 183.280 0.668 10 0 ACAEHN Cc1nc(C(=N)N)c2ccccn12 107333870 343749323 /nfs/dbraw/zinc/74/93/23/343749323.db2.gz XXGFPFIIJBJYEZ-UHFFFAOYSA-N 0 3 174.207 0.927 10 0 ACAEHN O=c1[nH]c2cccnc2n1C1CNC1 108268176 343750536 /nfs/dbraw/zinc/75/05/36/343750536.db2.gz QVJTZJCSFVLALP-UHFFFAOYSA-N 0 3 190.206 0.281 10 0 ACAEHN CC1(C)CN(CCO)C1 108280368 343751265 /nfs/dbraw/zinc/75/12/65/343751265.db2.gz OUJFGLDUGXRPLA-UHFFFAOYSA-N 0 3 129.203 0.321 10 0 ACAEHN CC(C)N1CCN(CCO)[C@@H](C)C1 108339961 343752325 /nfs/dbraw/zinc/75/23/25/343752325.db2.gz FWSFJTIXDHLLRF-JTQLQIEISA-N 0 3 186.299 0.393 10 0 ACAEHN C[C@H]1CN(C)CCN1CC[C@@H](C)O 108339982 343752493 /nfs/dbraw/zinc/75/24/93/343752493.db2.gz QWPNRRNLYTZLDR-VHSXEESVSA-N 0 3 186.299 0.393 10 0 ACAEHN CC(C)N1CCN(CCO)[C@H](C)C1 108339960 343752546 /nfs/dbraw/zinc/75/25/46/343752546.db2.gz FWSFJTIXDHLLRF-SNVBAGLBSA-N 0 3 186.299 0.393 10 0 ACAEHN CCC1(OC)CNC1 113049613 343756587 /nfs/dbraw/zinc/75/65/87/343756587.db2.gz GOEOBDFNYYPLSF-UHFFFAOYSA-N 0 3 115.176 0.385 10 0 ACAEHN CC(C)(C)OC(=O)C[C@H](N)CO 113541624 343759315 /nfs/dbraw/zinc/75/93/15/343759315.db2.gz OXCFTOLNDJJUCF-LURJTMIESA-N 0 3 175.228 0.038 10 0 ACAEHN [NH3+]CCNC(=O)Nc1ccccc1[O-] 113563793 343759379 /nfs/dbraw/zinc/75/93/79/343759379.db2.gz CQYMCCZKAJTHPT-UHFFFAOYSA-N 0 3 195.222 0.472 10 0 ACAEHN CC(=O)N1CCN2CCC1CC2 115473670 343767029 /nfs/dbraw/zinc/76/70/29/343767029.db2.gz QBIQMKYADPKELY-UHFFFAOYSA-N 0 3 168.240 0.313 10 0 ACAEHN Cc1cc2c(=O)n(CCN)ccc2o1 115629512 343767268 /nfs/dbraw/zinc/76/72/68/343767268.db2.gz CISMECZTCWWWGN-UHFFFAOYSA-N 0 3 192.218 0.862 10 0 ACAEHN CC(=O)Nc1ccc(C(=N)N)nc1 116309494 343769079 /nfs/dbraw/zinc/76/90/79/343769079.db2.gz FPLIITMXDXAMDI-UHFFFAOYSA-N 0 3 178.195 0.324 10 0 ACAEHN CN(C)Cc1cc(CO)cc(CO)c1 117396183 343772781 /nfs/dbraw/zinc/77/27/81/343772781.db2.gz AJDUFJILIJWCTD-UHFFFAOYSA-N 0 3 195.262 0.733 10 0 ACAEHN NCc1cccc2c1C(=O)NC2 117792596 343773162 /nfs/dbraw/zinc/77/31/62/343773162.db2.gz LIQMETHGSGOSKV-UHFFFAOYSA-N 0 3 162.192 0.389 10 0 ACAEHN O=C1NCC[C@@H]1N1CCCCC1 118588863 343775977 /nfs/dbraw/zinc/77/59/77/343775977.db2.gz ZDXHCYNVJRTYPZ-QMMMGPOBSA-N 0 3 168.240 0.361 10 0 ACAEHN O=C1NCC[C@H]1N1CCCCC1 118588866 343776230 /nfs/dbraw/zinc/77/62/30/343776230.db2.gz ZDXHCYNVJRTYPZ-MRVPVSSYSA-N 0 3 168.240 0.361 10 0 ACAEHN CN(C)C[C@H]1CCCN1C(=O)N(C)C 122312522 343778535 /nfs/dbraw/zinc/77/85/35/343778535.db2.gz LDFKYQPKXKSNBW-SECBINFHSA-N 0 3 199.298 0.694 10 0 ACAEHN CN(C)C[C@@H]1CCCN1C(=O)N(C)C 122312343 343778661 /nfs/dbraw/zinc/77/86/61/343778661.db2.gz LDFKYQPKXKSNBW-VIFPVBQESA-N 0 3 199.298 0.694 10 0 ACAEHN CC(C)NC(=O)N1CC[C@@H](N(C)C)C1 122391253 343779128 /nfs/dbraw/zinc/77/91/28/343779128.db2.gz NJCNRPORCRIEKT-SECBINFHSA-N 0 3 199.298 0.740 10 0 ACAEHN C[C@H]1CN(CCCO)CCS1 122519407 343779775 /nfs/dbraw/zinc/77/97/75/343779775.db2.gz RUCFBWODXWEZTJ-QMMMGPOBSA-N 0 3 175.297 0.806 10 0 ACAEHN CN(C)C(=O)N1CCN2CCC[C@@H]2C1 123058612 343781850 /nfs/dbraw/zinc/78/18/50/343781850.db2.gz QYDXAYHMLBKQKB-SECBINFHSA-N 0 3 197.282 0.448 10 0 ACAEHN CNC(=O)N1CCN2CCC[C@@H]2C1 123214819 343782498 /nfs/dbraw/zinc/78/24/98/343782498.db2.gz PXJBANXNHGZVLK-MRVPVSSYSA-N 0 3 183.255 0.106 10 0 ACAEHN CNC(=O)N1CCN2CCC[C@H]2C1 123215086 343782588 /nfs/dbraw/zinc/78/25/88/343782588.db2.gz PXJBANXNHGZVLK-QMMMGPOBSA-N 0 3 183.255 0.106 10 0 ACAEHN C[C@H]1CN(C[C@@H](C)O)CCS1 123640684 343784285 /nfs/dbraw/zinc/78/42/85/343784285.db2.gz LBTCYNGBCVVIIG-SFYZADRCSA-N 0 3 175.297 0.805 10 0 ACAEHN CNC(=O)NC[C@H](N)c1ccccc1 125296192 343790444 /nfs/dbraw/zinc/79/04/44/343790444.db2.gz LFDFBDHOQVRPPC-VIFPVBQESA-N 0 3 193.250 0.615 10 0 ACAEHN CNC(=O)NC[C@@H](N)c1ccccc1 125296388 343790488 /nfs/dbraw/zinc/79/04/88/343790488.db2.gz LFDFBDHOQVRPPC-SECBINFHSA-N 0 3 193.250 0.615 10 0 ACAEHN C[C@H](NCc1ccn(C)n1)[C@@H](C)CO 125724053 343791704 /nfs/dbraw/zinc/79/17/04/343791704.db2.gz KZYWURPZLCTVCP-IUCAKERBSA-N 0 3 197.282 0.527 10 0 ACAEHN C[C@H](CO)[C@H](C)NCc1ncc[nH]1 125751195 343791709 /nfs/dbraw/zinc/79/17/09/343791709.db2.gz QISIWKXBLRHHFK-SFYZADRCSA-N 0 3 183.255 0.516 10 0 ACAEHN C[C@H](NCc1nccn1C)[C@@H](C)CO 125756784 343791715 /nfs/dbraw/zinc/79/17/15/343791715.db2.gz AWYRPSNGEYHSCH-IUCAKERBSA-N 0 3 197.282 0.527 10 0 ACAEHN C[C@@H](CO)[C@@H](C)NCc1ncc[nH]1 125750466 343791719 /nfs/dbraw/zinc/79/17/19/343791719.db2.gz QISIWKXBLRHHFK-JGVFFNPUSA-N 0 3 183.255 0.516 10 0 ACAEHN C[C@@H](CO)[C@@H](C)NCc1ccn(C)n1 125723727 343791723 /nfs/dbraw/zinc/79/17/23/343791723.db2.gz KZYWURPZLCTVCP-DTWKUNHWSA-N 0 3 197.282 0.527 10 0 ACAEHN C[C@H](CO)[C@@H](C)NCc1nccn1C 125756602 343791747 /nfs/dbraw/zinc/79/17/47/343791747.db2.gz AWYRPSNGEYHSCH-RKDXNWHRSA-N 0 3 197.282 0.527 10 0 ACAEHN C[C@H](CO)[C@@H](C)NCc1ccn(C)n1 125723912 343791763 /nfs/dbraw/zinc/79/17/63/343791763.db2.gz KZYWURPZLCTVCP-RKDXNWHRSA-N 0 3 197.282 0.527 10 0 ACAEHN Cc1n[nH]cc1CN[C@H](C)[C@H](C)CO 125733115 343791774 /nfs/dbraw/zinc/79/17/74/343791774.db2.gz JTPLSIASKAEYPC-HTQZYQBOSA-N 0 3 197.282 0.825 10 0 ACAEHN C[C@H](CO)[C@@H](C)NCc1ncc[nH]1 125750728 343791787 /nfs/dbraw/zinc/79/17/87/343791787.db2.gz QISIWKXBLRHHFK-HTQZYQBOSA-N 0 3 183.255 0.516 10 0 ACAEHN C[C@@H](CO)[C@@H](C)NCc1nccn1C 125756377 343791809 /nfs/dbraw/zinc/79/18/09/343791809.db2.gz AWYRPSNGEYHSCH-DTWKUNHWSA-N 0 3 197.282 0.527 10 0 ACAEHN C[C@H](CO)[C@@H](C)NCc1cnn(C)c1 125748780 343791815 /nfs/dbraw/zinc/79/18/15/343791815.db2.gz LZRVIHSHZKYQED-RKDXNWHRSA-N 0 3 197.282 0.527 10 0 ACAEHN C[C@@H](CO)[C@@H](C)NCc1cnn(C)c1 125748562 343791819 /nfs/dbraw/zinc/79/18/19/343791819.db2.gz LZRVIHSHZKYQED-DTWKUNHWSA-N 0 3 197.282 0.527 10 0 ACAEHN C[C@H](CO)[C@H](C)NCc1nccn1C 125756967 343791825 /nfs/dbraw/zinc/79/18/25/343791825.db2.gz AWYRPSNGEYHSCH-BDAKNGLRSA-N 0 3 197.282 0.527 10 0 ACAEHN C[C@H](NCc1cncn1C)[C@@H](C)CO 125723250 343791867 /nfs/dbraw/zinc/79/18/67/343791867.db2.gz GHGQFAOOOFYCMM-IUCAKERBSA-N 0 3 197.282 0.527 10 0 ACAEHN Cc1n[nH]cc1CN[C@@H](C)[C@@H](C)CO 125732397 343791891 /nfs/dbraw/zinc/79/18/91/343791891.db2.gz JTPLSIASKAEYPC-YUMQZZPRSA-N 0 3 197.282 0.825 10 0 ACAEHN C[C@H](CO)[C@H](C)NCc1cnn(C)c1 125749242 343791905 /nfs/dbraw/zinc/79/19/05/343791905.db2.gz LZRVIHSHZKYQED-BDAKNGLRSA-N 0 3 197.282 0.527 10 0 ACAEHN C[C@H](CO)[C@H](C)NCc1cncn1C 125723472 343791945 /nfs/dbraw/zinc/79/19/45/343791945.db2.gz GHGQFAOOOFYCMM-BDAKNGLRSA-N 0 3 197.282 0.527 10 0 ACAEHN C[C@@H](CO)[C@@H](C)NCc1cc[nH]n1 125721762 343792009 /nfs/dbraw/zinc/79/20/09/343792009.db2.gz QIQMSOPBRCDZAG-JGVFFNPUSA-N 0 3 183.255 0.516 10 0 ACAEHN C[C@H](CO)[C@H](C)NCc1cc[nH]n1 125722501 343792028 /nfs/dbraw/zinc/79/20/28/343792028.db2.gz QIQMSOPBRCDZAG-SFYZADRCSA-N 0 3 183.255 0.516 10 0 ACAEHN C[C@@H](CO)[C@@H](C)NCc1cncn1C 125722752 343792045 /nfs/dbraw/zinc/79/20/45/343792045.db2.gz GHGQFAOOOFYCMM-DTWKUNHWSA-N 0 3 197.282 0.527 10 0 ACAEHN Cc1n[nH]cc1CN[C@H](C)[C@@H](C)CO 125732654 343792135 /nfs/dbraw/zinc/79/21/35/343792135.db2.gz JTPLSIASKAEYPC-JGVFFNPUSA-N 0 3 197.282 0.825 10 0 ACAEHN C[C@H](NCc1cc[nH]n1)[C@@H](C)CO 125722255 343792154 /nfs/dbraw/zinc/79/21/54/343792154.db2.gz QIQMSOPBRCDZAG-YUMQZZPRSA-N 0 3 183.255 0.516 10 0 ACAEHN Cc1n[nH]cc1CN[C@@H](C)[C@H](C)CO 125732874 343792208 /nfs/dbraw/zinc/79/22/08/343792208.db2.gz JTPLSIASKAEYPC-SFYZADRCSA-N 0 3 197.282 0.825 10 0 ACAEHN C[C@H](CO)[C@@H](C)NCc1cc[nH]n1 125722044 343792214 /nfs/dbraw/zinc/79/22/14/343792214.db2.gz QIQMSOPBRCDZAG-HTQZYQBOSA-N 0 3 183.255 0.516 10 0 ACAEHN C[C@H](CO)[C@H](C)NCc1ccn(C)n1 125724260 343792221 /nfs/dbraw/zinc/79/22/21/343792221.db2.gz KZYWURPZLCTVCP-BDAKNGLRSA-N 0 3 197.282 0.527 10 0 ACAEHN CC[C@@H](CCO)NCc1nccn1C 125794704 343792427 /nfs/dbraw/zinc/79/24/27/343792427.db2.gz HDLOXUVRKUEAMS-VIFPVBQESA-N 0 3 197.282 0.671 10 0 ACAEHN CC[C@H](CCO)NCc1nccn1C 125794933 343792541 /nfs/dbraw/zinc/79/25/41/343792541.db2.gz HDLOXUVRKUEAMS-SECBINFHSA-N 0 3 197.282 0.671 10 0 ACAEHN c1cn2c3c(nc2cn1)CCNC3 126539511 343793846 /nfs/dbraw/zinc/79/38/46/343793846.db2.gz PYICXXVUADYUAJ-UHFFFAOYSA-N 0 3 174.207 0.375 10 0 ACAEHN C[C@H]1C[C@@H]1CNCc1cn(C)nn1 126666426 343795366 /nfs/dbraw/zinc/79/53/66/343795366.db2.gz CRWPUFCWERUSBK-JGVFFNPUSA-N 0 3 180.255 0.561 10 0 ACAEHN C[C@@H]1C[C@H]1CNCc1cn(C)nn1 126666686 343795412 /nfs/dbraw/zinc/79/54/12/343795412.db2.gz CRWPUFCWERUSBK-SFYZADRCSA-N 0 3 180.255 0.561 10 0 ACAEHN C[C@@H]1C[C@@H]1CNCc1cn(C)nn1 126666198 343795612 /nfs/dbraw/zinc/79/56/12/343795612.db2.gz CRWPUFCWERUSBK-HTQZYQBOSA-N 0 3 180.255 0.561 10 0 ACAEHN C[C@H]1C[C@H]1CNCc1cn(C)nn1 126666894 343795652 /nfs/dbraw/zinc/79/56/52/343795652.db2.gz CRWPUFCWERUSBK-YUMQZZPRSA-N 0 3 180.255 0.561 10 0 ACAEHN Cn1ccnc1CC=C1CNC1 126715866 343795866 /nfs/dbraw/zinc/79/58/66/343795866.db2.gz IZDNRVARTURXBU-UHFFFAOYSA-N 0 3 163.224 0.492 10 0 ACAEHN C[C@H]1CN(C[C@@H]2CO2)CC[C@@H]1O 126826361 343797688 /nfs/dbraw/zinc/79/76/88/343797688.db2.gz RKGWFEMWTLFGME-YIZRAAEISA-N 0 3 171.240 0.088 10 0 ACAEHN C[C@@H]1CN(C[C@@H]2CO2)CC[C@@H]1O 126826108 343798049 /nfs/dbraw/zinc/79/80/49/343798049.db2.gz RKGWFEMWTLFGME-HLTSFMKQSA-N 0 3 171.240 0.088 10 0 ACAEHN C[C@@H]1C[C@H](n2nccc2N)CN1C 126820908 343798094 /nfs/dbraw/zinc/79/80/94/343798094.db2.gz TUTFDIPBZUXGKU-SFYZADRCSA-N 0 3 180.255 0.730 10 0 ACAEHN C[C@H]1C[C@@H](n2nccc2N)CN1C 126821507 343798102 /nfs/dbraw/zinc/79/81/02/343798102.db2.gz TUTFDIPBZUXGKU-JGVFFNPUSA-N 0 3 180.255 0.730 10 0 ACAEHN C[C@H]1C[C@H](n2nccc2N)CN1C 126821123 343798117 /nfs/dbraw/zinc/79/81/17/343798117.db2.gz TUTFDIPBZUXGKU-YUMQZZPRSA-N 0 3 180.255 0.730 10 0 ACAEHN C[C@@H]1C[C@@H](n2nccc2N)CN1C 126821333 343798164 /nfs/dbraw/zinc/79/81/64/343798164.db2.gz TUTFDIPBZUXGKU-HTQZYQBOSA-N 0 3 180.255 0.730 10 0 ACAEHN CN1C(=O)C[C@H](N)[C@H]1c1cscn1 126900842 343799599 /nfs/dbraw/zinc/79/95/99/343799599.db2.gz URTUZKCEMCBKBQ-XNCJUZBTSA-N 0 3 197.263 0.374 10 0 ACAEHN CN1C(=O)C[C@@H](N)[C@@H]1c1cscn1 126900583 343799699 /nfs/dbraw/zinc/79/96/99/343799699.db2.gz URTUZKCEMCBKBQ-SVGQVSJJSA-N 0 3 197.263 0.374 10 0 ACAEHN CN1CC[C@H](N)[C@@H]1c1cscn1 126921073 343800378 /nfs/dbraw/zinc/80/03/78/343800378.db2.gz UEIRJPOAWLJIKC-POYBYMJQSA-N 0 3 183.280 0.847 10 0 ACAEHN CN1CC[C@@H](N)[C@@H]1c1cscn1 126921288 343800388 /nfs/dbraw/zinc/80/03/88/343800388.db2.gz UEIRJPOAWLJIKC-HTRCEHHLSA-N 0 3 183.280 0.847 10 0 ACAEHN N[C@@H]1CCC(=O)N[C@@H]1c1cscn1 126968635 343801310 /nfs/dbraw/zinc/80/13/10/343801310.db2.gz KWDGGTOOHHMFGN-XRGYYRRGSA-N 0 3 197.263 0.422 10 0 ACAEHN N[C@H]1CCC(=O)N[C@@H]1c1cscn1 126969118 343801414 /nfs/dbraw/zinc/80/14/14/343801414.db2.gz KWDGGTOOHHMFGN-XNCJUZBTSA-N 0 3 197.263 0.422 10 0 ACAEHN N[C@@H]1CCC(=O)N[C@H]1c1cscn1 126968890 343801434 /nfs/dbraw/zinc/80/14/34/343801434.db2.gz KWDGGTOOHHMFGN-SVGQVSJJSA-N 0 3 197.263 0.422 10 0 ACAEHN N[C@H]1CCC(=O)N[C@H]1c1cscn1 126969362 343801534 /nfs/dbraw/zinc/80/15/34/343801534.db2.gz KWDGGTOOHHMFGN-YLWLKBPMSA-N 0 3 197.263 0.422 10 0 ACAEHN N[C@@H]1CCO[C@@H]1c1cscn1 127118215 343804233 /nfs/dbraw/zinc/80/42/33/343804233.db2.gz LFGUQBPRMKQXCM-VDTYLAMSSA-N 0 3 170.237 0.932 10 0 ACAEHN N[C@@H]1CCO[C@H]1c1cscn1 127118464 343804266 /nfs/dbraw/zinc/80/42/66/343804266.db2.gz LFGUQBPRMKQXCM-IYSWYEEDSA-N 0 3 170.237 0.932 10 0 ACAEHN N[C@H]1CCO[C@H]1c1cscn1 127118920 343804389 /nfs/dbraw/zinc/80/43/89/343804389.db2.gz LFGUQBPRMKQXCM-CAHLUQPWSA-N 0 3 170.237 0.932 10 0 ACAEHN CCCC(=O)Nc1nn(C)cc1CN 127117759 343804392 /nfs/dbraw/zinc/80/43/92/343804392.db2.gz ZKQUFQDBRCPPPH-UHFFFAOYSA-N 0 3 196.254 0.617 10 0 ACAEHN N[C@H]1CCO[C@@H]1c1cscn1 127118669 343804402 /nfs/dbraw/zinc/80/44/02/343804402.db2.gz LFGUQBPRMKQXCM-FSPLSTOPSA-N 0 3 170.237 0.932 10 0 ACAEHN CCC(=O)Nc1nn(C)cc1CN 127118541 343804453 /nfs/dbraw/zinc/80/44/53/343804453.db2.gz PZLDVGDGBIMMNG-UHFFFAOYSA-N 0 3 182.227 0.227 10 0 ACAEHN Cn1cc(CN)c(N2CCCCC2)n1 127134422 343804792 /nfs/dbraw/zinc/80/47/92/343804792.db2.gz BVIGNOBSDZAQIZ-UHFFFAOYSA-N 0 3 194.282 0.869 10 0 ACAEHN C[C@H]1CCN1c1nn(C)cc1CN 127131998 343804797 /nfs/dbraw/zinc/80/47/97/343804797.db2.gz AHHPEEHFQFWEII-ZETCQYMHSA-N 0 3 180.255 0.477 10 0 ACAEHN CCNC(=O)Nc1nn(C)cc1CN 127146123 343804825 /nfs/dbraw/zinc/80/48/25/343804825.db2.gz HPQFRTRFLCXCTF-UHFFFAOYSA-N 0 3 197.242 0.020 10 0 ACAEHN C[C@@H]1CCCN1c1nn(C)cc1CN 127130957 343804851 /nfs/dbraw/zinc/80/48/51/343804851.db2.gz KHUWZKIEDJZRCC-MRVPVSSYSA-N 0 3 194.282 0.868 10 0 ACAEHN C[C@H]1CCCN1c1nn(C)cc1CN 127131211 343804855 /nfs/dbraw/zinc/80/48/55/343804855.db2.gz KHUWZKIEDJZRCC-QMMMGPOBSA-N 0 3 194.282 0.868 10 0 ACAEHN CCOC(=O)Nc1nn(C)cc1CN 127145433 343804867 /nfs/dbraw/zinc/80/48/67/343804867.db2.gz KKBJGPBZERRQHU-UHFFFAOYSA-N 0 3 198.226 0.447 10 0 ACAEHN Cn1cc(CN)c(N2CCCC2=O)n1 127137780 343804897 /nfs/dbraw/zinc/80/48/97/343804897.db2.gz ZJTBNVUTNOTMFF-UHFFFAOYSA-N 0 3 194.238 0.006 10 0 ACAEHN CCC1CN(c2nn(C)cc2CN)C1 127139395 343804901 /nfs/dbraw/zinc/80/49/01/343804901.db2.gz MXARTCFNPBMFOB-UHFFFAOYSA-N 0 3 194.282 0.725 10 0 ACAEHN COC(=O)Nc1nn(C)cc1CN 127142434 343804905 /nfs/dbraw/zinc/80/49/05/343804905.db2.gz KXOZERPTMXVVNW-UHFFFAOYSA-N 0 3 184.199 0.057 10 0 ACAEHN Cn1cc(CN)c(N2CC(C)(C)C2)n1 127139157 343804909 /nfs/dbraw/zinc/80/49/09/343804909.db2.gz YBWKEISGSGNYJV-UHFFFAOYSA-N 0 3 194.282 0.725 10 0 ACAEHN Cn1cc(CN)c(N2CCCC2)n1 127131481 343804926 /nfs/dbraw/zinc/80/49/26/343804926.db2.gz GCKIIUDNJFKNHI-UHFFFAOYSA-N 0 3 180.255 0.479 10 0 ACAEHN CC1CN(c2nn(C)cc2CN)C1 127130686 343804949 /nfs/dbraw/zinc/80/49/49/343804949.db2.gz JSZNHVPWCADAHA-UHFFFAOYSA-N 0 3 180.255 0.335 10 0 ACAEHN CC(C)Nc1nn(C)cc1CN 127133004 343804996 /nfs/dbraw/zinc/80/49/96/343804996.db2.gz ZNFFBDZKTYEMDE-UHFFFAOYSA-N 0 3 168.244 0.699 10 0 ACAEHN Cn1cc(CN)c(NC(=O)C2CC2)n1 127126347 343805111 /nfs/dbraw/zinc/80/51/11/343805111.db2.gz SPKIGXZUESBCOH-UHFFFAOYSA-N 0 3 194.238 0.227 10 0 ACAEHN Cn1cc(CN)c(N2CC3(CC3)C2)n1 127130456 343805146 /nfs/dbraw/zinc/80/51/46/343805146.db2.gz KKWNFUXZUHQDSZ-UHFFFAOYSA-N 0 3 192.266 0.479 10 0 ACAEHN N[C@H]1CCCc2nc(CO)sc21 127201863 343806803 /nfs/dbraw/zinc/80/68/03/343806803.db2.gz HXOOTPSTEFAXNG-YFKPBYRVSA-N 0 3 184.264 0.972 10 0 ACAEHN N[C@@H]1CCCc2nc(CO)sc21 127201646 343806854 /nfs/dbraw/zinc/80/68/54/343806854.db2.gz HXOOTPSTEFAXNG-RXMQYKEDSA-N 0 3 184.264 0.972 10 0 ACAEHN NCc1cnc(CO)s1 127198451 343806908 /nfs/dbraw/zinc/80/69/08/343806908.db2.gz GTMIAJRSTZLFQL-UHFFFAOYSA-N 0 3 144.199 0.094 10 0 ACAEHN CNCc1cnc(CO)s1 127198906 343806913 /nfs/dbraw/zinc/80/69/13/343806913.db2.gz NSDRPPQOXLOJDS-UHFFFAOYSA-N 0 3 158.226 0.355 10 0 ACAEHN CNC(=O)NC[C@H]1CCCCN1C 127203540 343807438 /nfs/dbraw/zinc/80/74/38/343807438.db2.gz WLMSRXOCJJETDT-MRVPVSSYSA-N 0 3 185.271 0.400 10 0 ACAEHN C[C@H](N)c1cnc(CO)s1 127206356 343807447 /nfs/dbraw/zinc/80/74/47/343807447.db2.gz XCBKYARGXWWKFU-BYPYZUCNSA-N 0 3 158.226 0.655 10 0 ACAEHN CN[C@H](C)c1cnc(CO)s1 127207510 343807459 /nfs/dbraw/zinc/80/74/59/343807459.db2.gz RNAILPZNOHHKBW-RXMQYKEDSA-N 0 3 172.253 0.916 10 0 ACAEHN Cc1nc(CO)sc1CN 127223965 343807917 /nfs/dbraw/zinc/80/79/17/343807917.db2.gz DDTBWBNJFYZPMV-UHFFFAOYSA-N 0 3 158.226 0.403 10 0 ACAEHN C[C@H]1C[C@@](O)(c2ccnn2C)CN1C 127549661 343813803 /nfs/dbraw/zinc/81/38/03/343813803.db2.gz YLEHKVRZWZSSEM-WPRPVWTQSA-N 0 3 195.266 0.332 10 0 ACAEHN C[C@@H]1C[C@](O)(c2ccnn2C)CN1C 127549006 343813903 /nfs/dbraw/zinc/81/39/03/343813903.db2.gz YLEHKVRZWZSSEM-PSASIEDQSA-N 0 3 195.266 0.332 10 0 ACAEHN C[C@@H]1C[C@@](O)(c2ccnn2C)CN1C 127549429 343813953 /nfs/dbraw/zinc/81/39/53/343813953.db2.gz YLEHKVRZWZSSEM-SCZZXKLOSA-N 0 3 195.266 0.332 10 0 ACAEHN C[C@H]1C[C@](O)(c2ccnn2C)CN1C 127549230 343814016 /nfs/dbraw/zinc/81/40/16/343814016.db2.gz YLEHKVRZWZSSEM-WCBMZHEXSA-N 0 3 195.266 0.332 10 0 ACAEHN Nc1cccc(NCC2(O)CCC2)n1 127594156 343814505 /nfs/dbraw/zinc/81/45/05/343814505.db2.gz LVXTUQQPIOSVAB-UHFFFAOYSA-N 0 3 193.250 0.991 10 0 ACAEHN CN[C@H](C)C(=O)N[C@H](C)CSC 127599679 343815002 /nfs/dbraw/zinc/81/50/02/343815002.db2.gz ZCNNDKHCZRONBK-RNFRBKRXSA-N 0 3 190.312 0.462 10 0 ACAEHN CN[C@H](C)C(=O)N[C@@H](C)CSC 127599462 343815073 /nfs/dbraw/zinc/81/50/73/343815073.db2.gz ZCNNDKHCZRONBK-NKWVEPMBSA-N 0 3 190.312 0.462 10 0 ACAEHN COc1nc2c([nH]1)[C@H](N)CCC2 127637595 343815678 /nfs/dbraw/zinc/81/56/78/343815678.db2.gz RUUKNTTYSFPGBU-RXMQYKEDSA-N 0 3 167.212 0.754 10 0 ACAEHN COc1nc2c([nH]1)[C@@H](N)CCC2 127637803 343815853 /nfs/dbraw/zinc/81/58/53/343815853.db2.gz RUUKNTTYSFPGBU-YFKPBYRVSA-N 0 3 167.212 0.754 10 0 ACAEHN C[C@@]1(c2nc[nH]n2)CCCCN1 127655200 343816395 /nfs/dbraw/zinc/81/63/95/343816395.db2.gz SEVHVYPUPVCAHJ-QMMMGPOBSA-N 0 3 166.228 0.793 10 0 ACAEHN C[C@@]1(c2nnc[nH]2)CCCCN1 127655200 343816396 /nfs/dbraw/zinc/81/63/96/343816396.db2.gz SEVHVYPUPVCAHJ-QMMMGPOBSA-N 0 3 166.228 0.793 10 0 ACAEHN c1cc2c(nc1OC1CNC1)CCC2 127645470 343816528 /nfs/dbraw/zinc/81/65/28/343816528.db2.gz GRRIPYQVQVICHX-UHFFFAOYSA-N 0 3 190.246 0.921 10 0 ACAEHN CSC[C@H](C)N1CC[C@H](N)C1=O 127697512 343816910 /nfs/dbraw/zinc/81/69/10/343816910.db2.gz SZRUAAGMFOXUQP-BQBZGAKWSA-N 0 3 188.296 0.298 10 0 ACAEHN CSC[C@@H](C)N1CC[C@@H](N)C1=O 127698232 343817465 /nfs/dbraw/zinc/81/74/65/343817465.db2.gz SZRUAAGMFOXUQP-RNFRBKRXSA-N 0 3 188.296 0.298 10 0 ACAEHN CSC[C@H](C)N1CC[C@@H](N)C1=O 127697982 343817478 /nfs/dbraw/zinc/81/74/78/343817478.db2.gz SZRUAAGMFOXUQP-NKWVEPMBSA-N 0 3 188.296 0.298 10 0 ACAEHN CSC[C@@H](C)N1CC[C@H](N)C1=O 127697766 343817543 /nfs/dbraw/zinc/81/75/43/343817543.db2.gz SZRUAAGMFOXUQP-RQJHMYQMSA-N 0 3 188.296 0.298 10 0 ACAEHN C[C@H](C(N)=O)N(C)C1CCC1 127712032 343817871 /nfs/dbraw/zinc/81/78/71/343817871.db2.gz IGUHUQOYIPVHMV-ZCFIWIBFSA-N 0 3 156.229 0.345 10 0 ACAEHN CCOC(=O)[C@@]1(O)C[C@H](C)N(C)C1 127753347 343818262 /nfs/dbraw/zinc/81/82/62/343818262.db2.gz LECCYMUSBMIILQ-IONNQARKSA-N 0 3 187.239 0.005 10 0 ACAEHN CCOC(=O)[C@]1(O)C[C@@H](C)N(C)C1 127753613 343818272 /nfs/dbraw/zinc/81/82/72/343818272.db2.gz LECCYMUSBMIILQ-APPZFPTMSA-N 0 3 187.239 0.005 10 0 ACAEHN CCOC(=O)[C@@]1(O)C[C@@H](C)N(C)C1 127753846 343818350 /nfs/dbraw/zinc/81/83/50/343818350.db2.gz LECCYMUSBMIILQ-VXNVDRBHSA-N 0 3 187.239 0.005 10 0 ACAEHN CCOC(=O)[C@]1(O)C[C@H](C)N(C)C1 127753111 343818425 /nfs/dbraw/zinc/81/84/25/343818425.db2.gz LECCYMUSBMIILQ-CBAPKCEASA-N 0 3 187.239 0.005 10 0 ACAEHN C[C@@H]1C/C(=C2\CC(=O)NC2=O)CN1C 127783575 343818862 /nfs/dbraw/zinc/81/88/62/343818862.db2.gz LCEFJZWHXDTCRG-VALLEEFXSA-N 0 3 194.234 0.054 10 0 ACAEHN C[C@H]1C/C(=C2\CC(=O)NC2=O)CN1C 127783803 343818962 /nfs/dbraw/zinc/81/89/62/343818962.db2.gz LCEFJZWHXDTCRG-WXIAHEHCSA-N 0 3 194.234 0.054 10 0 ACAEHN OC1(Cc2ccc(F)c(F)c2)CNC1 127833197 343819661 /nfs/dbraw/zinc/81/96/61/343819661.db2.gz WATVAAPPOKYWDQ-UHFFFAOYSA-N 0 3 199.200 0.842 10 0 ACAEHN CCNCc1cnc2nc(C)nn2c1 127905870 343821083 /nfs/dbraw/zinc/82/10/83/343821083.db2.gz PHDFBJLVDSUVJU-UHFFFAOYSA-N 0 3 191.238 0.542 10 0 ACAEHN CNCc1cnc2nc(C)nn2c1 127906344 343821119 /nfs/dbraw/zinc/82/11/19/343821119.db2.gz HGYLBNFUFRYVST-UHFFFAOYSA-N 0 3 177.211 0.152 10 0 ACAEHN Cc1nn(C)cc1CNC1CC(O)C1 127922320 343821146 /nfs/dbraw/zinc/82/11/46/343821146.db2.gz SHDSNOHYLZWWHJ-UHFFFAOYSA-N 0 3 195.266 0.341 10 0 ACAEHN Cc1noc(COC2(C)CNC2)n1 128019200 343823107 /nfs/dbraw/zinc/82/31/07/343823107.db2.gz XWQLPGDPEVJMMF-UHFFFAOYSA-N 0 3 183.211 0.257 10 0 ACAEHN C[C@@H]1CC[C@@H](N2CC[C@H](N)C2=O)C1 128036333 343823388 /nfs/dbraw/zinc/82/33/88/343823388.db2.gz VNSZXQROXMRFBC-HLTSFMKQSA-N 0 3 182.267 0.735 10 0 ACAEHN C[C@@H]1CC[C@H](N2CC[C@H](N)C2=O)C1 128035834 343823428 /nfs/dbraw/zinc/82/34/28/343823428.db2.gz VNSZXQROXMRFBC-VGMNWLOBSA-N 0 3 182.267 0.735 10 0 ACAEHN C[C@@H]1C[C@@H]([C@H](N)c2nccn2C)CO1 128042824 343823672 /nfs/dbraw/zinc/82/36/72/343823672.db2.gz HZBFEHNQEMEPBR-HLTSFMKQSA-N 0 3 195.266 0.845 10 0 ACAEHN C[C@@H]1C[C@H]([C@H](N)c2nccn2C)CO1 128042429 343823734 /nfs/dbraw/zinc/82/37/34/343823734.db2.gz HZBFEHNQEMEPBR-VGMNWLOBSA-N 0 3 195.266 0.845 10 0 ACAEHN C[C@@H]1C[C@@H]([C@H](N)c2cnccn2)CO1 128167277 343825674 /nfs/dbraw/zinc/82/56/74/343825674.db2.gz XMAONULOPYEBNG-MRTMQBJTSA-N 0 3 193.250 0.901 10 0 ACAEHN C[C@@H]1C[C@H]([C@H](N)c2cnccn2)CO1 128166775 343825917 /nfs/dbraw/zinc/82/59/17/343825917.db2.gz XMAONULOPYEBNG-WEDXCCLWSA-N 0 3 193.250 0.901 10 0 ACAEHN CCCn1cc(CNC[C@H](C)O)cn1 128210936 343826459 /nfs/dbraw/zinc/82/64/59/343826459.db2.gz ZZIHRXBIOLBRKP-VIFPVBQESA-N 0 3 197.282 0.764 10 0 ACAEHN CCCn1cc(CNC[C@@H](C)O)cn1 128230614 343826838 /nfs/dbraw/zinc/82/68/38/343826838.db2.gz ZZIHRXBIOLBRKP-SECBINFHSA-N 0 3 197.282 0.764 10 0 ACAEHN Cn1nc(CCN2CCCC2)nc1N 128275531 343827612 /nfs/dbraw/zinc/82/76/12/343827612.db2.gz PWFNJTXQJHHNSH-UHFFFAOYSA-N 0 3 195.270 0.036 10 0 ACAEHN CCCn1nncc1[C@H](C)N 128315636 343828527 /nfs/dbraw/zinc/82/85/27/343828527.db2.gz BOZVCVFBHYBNQU-LURJTMIESA-N 0 3 154.217 0.708 10 0 ACAEHN Cn1nncc1[C@@H](N)C1CC1 128318762 343828571 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CCC[C@@H](N)C1=NC(=O)CS1 402717569 346631708 /nfs/dbraw/zinc/63/17/08/346631708.db2.gz FGXZYVMDFKXEMF-RXMQYKEDSA-N 0 3 172.253 0.786 10 0 ACAEHN NCC1=CN2CC(=O)N=C2C=C1 402779989 346631920 /nfs/dbraw/zinc/63/19/20/346631920.db2.gz BYZPJFCHRQZUPM-UHFFFAOYSA-N 0 3 163.180 0.499 10 0 ACAEHN CC(C)(N)C1=NC(=O)CS1 402764478 346631961 /nfs/dbraw/zinc/63/19/61/346631961.db2.gz QMDVHGAHRCAOMB-UHFFFAOYSA-N 0 3 158.226 0.396 10 0 ACAEHN NC1(C2=NC(=O)CS2)CCCC1 402769848 346631979 /nfs/dbraw/zinc/63/19/79/346631979.db2.gz SLYMOROBOSZUPY-UHFFFAOYSA-N 0 3 184.264 0.930 10 0 ACAEHN CCNCC1=NC(=O)CS1 402769152 346632000 /nfs/dbraw/zinc/63/20/00/346632000.db2.gz SBVIOPFVOASPSD-UHFFFAOYSA-N 0 3 158.226 0.268 10 0 ACAEHN CC[C@@](C)(N)C1=NC(=O)CS1 402782573 346632028 /nfs/dbraw/zinc/63/20/28/346632028.db2.gz YDFWDVRSMHMVJA-SSDOTTSWSA-N 0 3 172.253 0.786 10 0 ACAEHN CC[C@@H](N)C1=NC(=O)CS1 402779366 346632072 /nfs/dbraw/zinc/63/20/72/346632072.db2.gz XAZQGPWCUHVIME-SCSAIBSYSA-N 0 3 158.226 0.396 10 0 ACAEHN C[NH2+]C[C@@H](C)c1nc([O-])cs1 402761989 346632154 /nfs/dbraw/zinc/63/21/54/346632154.db2.gz PPEOMMRTFTWWHO-RXMQYKEDSA-N 0 3 172.253 0.514 10 0 ACAEHN CC[C@H](N)C1=NC(=O)CS1 402779360 346632166 /nfs/dbraw/zinc/63/21/66/346632166.db2.gz XAZQGPWCUHVIME-BYPYZUCNSA-N 0 3 158.226 0.396 10 0 ACAEHN C[NH2+]C[C@H](C)c1nc([O-])cs1 402761991 346632194 /nfs/dbraw/zinc/63/21/94/346632194.db2.gz PPEOMMRTFTWWHO-YFKPBYRVSA-N 0 3 172.253 0.514 10 0 ACAEHN CC[C@](C)(N)C1=NC(=O)CS1 402782576 346632260 /nfs/dbraw/zinc/63/22/60/346632260.db2.gz YDFWDVRSMHMVJA-ZETCQYMHSA-N 0 3 172.253 0.786 10 0 ACAEHN C[C@@H]1C[C@H](N)CN2CC(=O)N=C12 402836474 346632560 /nfs/dbraw/zinc/63/25/60/346632560.db2.gz WYZBRXCLKLKZLQ-RITPCOANSA-N 0 3 167.212 0.423 10 0 ACAEHN Fc1nccnc1N1CCNCC1 402848949 346632676 /nfs/dbraw/zinc/63/26/76/346632676.db2.gz RQDKXOIWYFAXGS-UHFFFAOYSA-N 0 3 182.202 0.025 10 0 ACAEHN C[C@@H]1C[C@@H](N)CN2CC(=O)N=C12 402836472 346632686 /nfs/dbraw/zinc/63/26/86/346632686.db2.gz WYZBRXCLKLKZLQ-PHDIDXHHSA-N 0 3 167.212 0.423 10 0 ACAEHN C[C@H]1C[C@H](N)CN2CC(=O)N=C12 402836476 346632717 /nfs/dbraw/zinc/63/27/17/346632717.db2.gz WYZBRXCLKLKZLQ-WDSKDSINSA-N 0 3 167.212 0.423 10 0 ACAEHN NC(N=O)N[C@@H]1CC[C@H]2C[C@H]2C1 403202683 346633961 /nfs/dbraw/zinc/63/39/61/346633961.db2.gz BRGOJYHMPYAAGI-LYFYHCNISA-N 0 3 169.228 0.678 10 0 ACAEHN NC(N=O)N[C@@H]1CC[C@@H]2C[C@@H]2C1 403202681 346634040 /nfs/dbraw/zinc/63/40/40/346634040.db2.gz BRGOJYHMPYAAGI-FSDSQADBSA-N 0 3 169.228 0.678 10 0 ACAEHN NC(N=O)NC[C@@H]1CC[C@@H]2C[C@@H]2C1 403230606 346634206 /nfs/dbraw/zinc/63/42/06/346634206.db2.gz MFZCIGXCMDIDCO-PRJMDXOYSA-N 0 3 183.255 0.926 10 0 ACAEHN NC(N=O)NC[C@@H]1CC[C@H]2C[C@H]2C1 403230605 346634331 /nfs/dbraw/zinc/63/43/31/346634331.db2.gz MFZCIGXCMDIDCO-GJMOJQLCSA-N 0 3 183.255 0.926 10 0 ACAEHN C[C@H](N)C(=O)N[C@@H]1CC[C@H]2C[C@H]2C1 403308984 346634663 /nfs/dbraw/zinc/63/46/63/346634663.db2.gz RZACOSFNZYWGSP-XSPKLOCKSA-N 0 3 182.267 0.638 10 0 ACAEHN C[C@@H](N)C(=O)N[C@@H]1CC[C@H]2C[C@H]2C1 403308982 346634685 /nfs/dbraw/zinc/63/46/85/346634685.db2.gz RZACOSFNZYWGSP-RYPBNFRJSA-N 0 3 182.267 0.638 10 0 ACAEHN C[C@H](N)C(=O)N[C@@H]1CC[C@@H]2C[C@@H]2C1 403308979 346634759 /nfs/dbraw/zinc/63/47/59/346634759.db2.gz RZACOSFNZYWGSP-JQCXWYLXSA-N 0 3 182.267 0.638 10 0 ACAEHN NCC(=O)N[C@@H]1CC[C@H]2C[C@H]2C1 403305986 346634832 /nfs/dbraw/zinc/63/48/32/346634832.db2.gz LWTUNFWNKGZBEN-BIIVOSGPSA-N 0 3 168.240 0.250 10 0 ACAEHN C[C@@H](N)C(=O)N[C@@H]1CC[C@@H]2C[C@@H]2C1 403308978 346634848 /nfs/dbraw/zinc/63/48/48/346634848.db2.gz RZACOSFNZYWGSP-FNCVBFRFSA-N 0 3 182.267 0.638 10 0 ACAEHN NCC(=O)N[C@@H]1CC[C@@H]2C[C@@H]2C1 403305987 346634893 /nfs/dbraw/zinc/63/48/93/346634893.db2.gz LWTUNFWNKGZBEN-BWZBUEFSSA-N 0 3 168.240 0.250 10 0 ACAEHN NC(=O)[C@H](N)CC=C(Cl)Cl 403477301 346636250 /nfs/dbraw/zinc/63/62/50/346636250.db2.gz QPDDUBCVXFGZTI-GSVOUGTGSA-N 0 3 183.038 0.508 10 0 ACAEHN NC(=O)[C@@H](N)CC=C(Cl)Cl 403477302 346636291 /nfs/dbraw/zinc/63/62/91/346636291.db2.gz QPDDUBCVXFGZTI-VKHMYHEASA-N 0 3 183.038 0.508 10 0 ACAEHN NC1CN(CC=C(Cl)Cl)C1 403503420 346636373 /nfs/dbraw/zinc/63/63/73/346636373.db2.gz ZGJZPTJPFPQZPY-UHFFFAOYSA-N 0 3 181.066 0.948 10 0 ACAEHN NC(=O)C1(N)C[C@@H]2CC[C@H](C1)S2 403629446 346637805 /nfs/dbraw/zinc/63/78/05/346637805.db2.gz KOTKXVDGOPLHAR-OFWQXNEASA-N 0 3 186.280 0.227 10 0 ACAEHN CCCN1CC[C@@H]2OCCN[C@@H]2C1 403998784 346639411 /nfs/dbraw/zinc/63/94/11/346639411.db2.gz MBHGNJHTPLAXMX-ZJUUUORDSA-N 0 3 184.283 0.459 10 0 ACAEHN CCCN1CC[C@H]2OCCN[C@H]2C1 403998782 346639496 /nfs/dbraw/zinc/63/94/96/346639496.db2.gz MBHGNJHTPLAXMX-VHSXEESVSA-N 0 3 184.283 0.459 10 0 ACAEHN FCCN1CC[C@H]2OCCN[C@@H]2C1 404035150 346639909 /nfs/dbraw/zinc/63/99/09/346639909.db2.gz YFDLDGGTNHUCQO-RKDXNWHRSA-N 0 3 188.246 0.019 10 0 ACAEHN FCCN1CC[C@H]2OCCN[C@H]2C1 404034558 346640122 /nfs/dbraw/zinc/64/01/22/346640122.db2.gz YFDLDGGTNHUCQO-DTWKUNHWSA-N 0 3 188.246 0.019 10 0 ACAEHN CNC(=O)N1C[C@H](C)N[C@@H](C)[C@H]1C 404282641 346640486 /nfs/dbraw/zinc/64/04/86/346640486.db2.gz PFIMCBHUPZLVPL-BIIVOSGPSA-N 0 3 185.271 0.397 10 0 ACAEHN C[C@@H]1CN(C(N)=O)[C@H](C)[C@@H](C)N1 404264858 346640520 /nfs/dbraw/zinc/64/05/20/346640520.db2.gz DFZUWPWLDGNWML-FSDSQADBSA-N 0 3 171.244 0.136 10 0 ACAEHN CCC(=O)N1C[C@H](C)N[C@@H](C)[C@H]1C 404261954 346640531 /nfs/dbraw/zinc/64/05/31/346640531.db2.gz BCNKPFSZRCFPSJ-XHNCKOQMSA-N 0 3 184.283 0.994 10 0 ACAEHN CCC(=O)N1C[C@H](C)N[C@@H](C)[C@@H]1C 404261949 346640535 /nfs/dbraw/zinc/64/05/35/346640535.db2.gz BCNKPFSZRCFPSJ-CIUDSAMLSA-N 0 3 184.283 0.994 10 0 ACAEHN CNC(=O)N1C[C@H](C)N[C@H](C)[C@@H]1C 404282648 346640545 /nfs/dbraw/zinc/64/05/45/346640545.db2.gz PFIMCBHUPZLVPL-RNJXMRFFSA-N 0 3 185.271 0.397 10 0 ACAEHN N[C@@H]1CCN(Cc2ccns2)C1=O 404275949 346640553 /nfs/dbraw/zinc/64/05/53/346640553.db2.gz NJPKHCNEYRTSEH-SSDOTTSWSA-N 0 3 197.263 0.203 10 0 ACAEHN COC(=O)N1C[C@H](C)N[C@H](C)[C@@H]1C 404288135 346640576 /nfs/dbraw/zinc/64/05/76/346640576.db2.gz SJBQZDLRHKUGIU-RNJXMRFFSA-N 0 3 186.255 0.824 10 0 ACAEHN COC(=O)N1C[C@H](C)N[C@@H](C)[C@H]1C 404288133 346640585 /nfs/dbraw/zinc/64/05/85/346640585.db2.gz SJBQZDLRHKUGIU-BIIVOSGPSA-N 0 3 186.255 0.824 10 0 ACAEHN C[C@@H]1N[C@H](C)CN(C(N)=O)[C@@H]1C 404264857 346640589 /nfs/dbraw/zinc/64/05/89/346640589.db2.gz DFZUWPWLDGNWML-DSYKOEDSSA-N 0 3 171.244 0.136 10 0 ACAEHN CNC(=O)N1C[C@H](C)N[C@H](C)[C@H]1C 404282649 346640594 /nfs/dbraw/zinc/64/05/94/346640594.db2.gz PFIMCBHUPZLVPL-XLPZGREQSA-N 0 3 185.271 0.397 10 0 ACAEHN CNC(=O)N1C[C@H](C)N[C@@H](C)[C@@H]1C 404282646 346640607 /nfs/dbraw/zinc/64/06/07/346640607.db2.gz PFIMCBHUPZLVPL-FXQIFTODSA-N 0 3 185.271 0.397 10 0 ACAEHN N[C@H]1CCN(Cc2ccns2)C1=O 404275952 346640639 /nfs/dbraw/zinc/64/06/39/346640639.db2.gz NJPKHCNEYRTSEH-ZETCQYMHSA-N 0 3 197.263 0.203 10 0 ACAEHN COC(=O)N1C[C@H](C)N[C@@H](C)[C@@H]1C 404288134 346640666 /nfs/dbraw/zinc/64/06/66/346640666.db2.gz SJBQZDLRHKUGIU-FXQIFTODSA-N 0 3 186.255 0.824 10 0 ACAEHN C[C@H]1[C@@H](C)N[C@H](C)CN1C(N)=O 404264859 346640670 /nfs/dbraw/zinc/64/06/70/346640670.db2.gz DFZUWPWLDGNWML-QYNIQEEDSA-N 0 3 171.244 0.136 10 0 ACAEHN C[C@@H]1N[C@H](C)CN(C(N)=O)[C@H]1C 404264860 346640687 /nfs/dbraw/zinc/64/06/87/346640687.db2.gz DFZUWPWLDGNWML-VQVTYTSYSA-N 0 3 171.244 0.136 10 0 ACAEHN CC(=O)N1C[C@H](C)N[C@H](C)[C@H]1C 404260826 346640707 /nfs/dbraw/zinc/64/07/07/346640707.db2.gz AMMSMOHRIOMVFB-XLPZGREQSA-N 0 3 170.256 0.604 10 0 ACAEHN CCC(=O)N1C[C@H](C)N[C@H](C)[C@H]1C 404261951 346640755 /nfs/dbraw/zinc/64/07/55/346640755.db2.gz BCNKPFSZRCFPSJ-DJLDLDEBSA-N 0 3 184.283 0.994 10 0 ACAEHN COC(=O)N1C[C@H](C)N[C@H](C)[C@H]1C 404288136 346640775 /nfs/dbraw/zinc/64/07/75/346640775.db2.gz SJBQZDLRHKUGIU-XLPZGREQSA-N 0 3 186.255 0.824 10 0 ACAEHN CC(=O)N1C[C@H](C)N[C@H](C)[C@@H]1C 404260824 346640804 /nfs/dbraw/zinc/64/08/04/346640804.db2.gz AMMSMOHRIOMVFB-RNJXMRFFSA-N 0 3 170.256 0.604 10 0 ACAEHN N[C@@H]1CC(=O)N(Cc2ccns2)C1 404358577 346641010 /nfs/dbraw/zinc/64/10/10/346641010.db2.gz DICMRXWILJYDAS-ZCFIWIBFSA-N 0 3 197.263 0.203 10 0 ACAEHN N[C@H]1CC(=O)N(Cc2ccns2)C1 404358572 346641305 /nfs/dbraw/zinc/64/13/05/346641305.db2.gz DICMRXWILJYDAS-LURJTMIESA-N 0 3 197.263 0.203 10 0 ACAEHN NC(N=O)N1CCC=C(Cl)C1 404399395 346641721 /nfs/dbraw/zinc/64/17/21/346641721.db2.gz RVUDPLTTWSHJPE-UHFFFAOYSA-N 0 3 175.619 0.728 10 0 ACAEHN CN[C@H](CO)c1ccns1 404419418 346641823 /nfs/dbraw/zinc/64/18/23/346641823.db2.gz BLUCAGMDQKWZER-RXMQYKEDSA-N 0 3 158.226 0.396 10 0 ACAEHN NC1CN(Cc2ccns2)C1 404443446 346643149 /nfs/dbraw/zinc/64/31/49/346643149.db2.gz IZOFZIDGTXCAJC-UHFFFAOYSA-N 0 3 169.253 0.286 10 0 ACAEHN CN[C@@H](CO)c1cc(C)ns1 404451512 346643209 /nfs/dbraw/zinc/64/32/09/346643209.db2.gz MXWNMBQFHAUEQT-LURJTMIESA-N 0 3 172.253 0.704 10 0 ACAEHN CN[C@H](CO)c1cc(C)ns1 404451518 346643266 /nfs/dbraw/zinc/64/32/66/346643266.db2.gz MXWNMBQFHAUEQT-ZCFIWIBFSA-N 0 3 172.253 0.704 10 0 ACAEHN N[C@H]1CCO[C@H]1c1ccns1 404455964 346643633 /nfs/dbraw/zinc/64/36/33/346643633.db2.gz JQTSFOMCWIVBNZ-CAHLUQPWSA-N 0 3 170.237 0.932 10 0 ACAEHN N[C@@H]1CCO[C@H]1c1ccns1 404455966 346643753 /nfs/dbraw/zinc/64/37/53/346643753.db2.gz JQTSFOMCWIVBNZ-IYSWYEEDSA-N 0 3 170.237 0.932 10 0 ACAEHN N[C@H]1CCO[C@@H]1c1ccns1 404455965 346643768 /nfs/dbraw/zinc/64/37/68/346643768.db2.gz JQTSFOMCWIVBNZ-FSPLSTOPSA-N 0 3 170.237 0.932 10 0 ACAEHN N[C@@H]1CCO[C@@H]1c1ccns1 404455967 346644014 /nfs/dbraw/zinc/64/40/14/346644014.db2.gz JQTSFOMCWIVBNZ-VDTYLAMSSA-N 0 3 170.237 0.932 10 0 ACAEHN CN1CC[C@@H](N)[C@H]1c1ccns1 404471640 346644168 /nfs/dbraw/zinc/64/41/68/346644168.db2.gz MGYZWQYDXSTQRO-SVRRBLITSA-N 0 3 183.280 0.847 10 0 ACAEHN CN1CC[C@H](N)[C@@H]1c1ccns1 404471638 346644269 /nfs/dbraw/zinc/64/42/69/346644269.db2.gz MGYZWQYDXSTQRO-POYBYMJQSA-N 0 3 183.280 0.847 10 0 ACAEHN CN1CC[C@@H](N)[C@@H]1c1ccns1 404471635 346644299 /nfs/dbraw/zinc/64/42/99/346644299.db2.gz MGYZWQYDXSTQRO-HTRCEHHLSA-N 0 3 183.280 0.847 10 0 ACAEHN 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36852659 351458554 /nfs/dbraw/zinc/45/85/54/351458554.db2.gz GRYQBSSERZLHJG-SNVBAGLBSA-N 0 3 193.246 0.961 10 0 ACAEHN c1cnc2nnc([C@H]3CCCN3)n2c1 36827928 351458760 /nfs/dbraw/zinc/45/87/60/351458760.db2.gz KHIDZMHLUNYDKC-SSDOTTSWSA-N 0 3 189.222 0.549 10 0 ACAEHN CC[C@@H](C)N1C(=O)C[C@@H](NC)C1=O 36853926 351459053 /nfs/dbraw/zinc/45/90/53/351459053.db2.gz OGKQCEGLCZYYGV-RNFRBKRXSA-N 0 3 184.239 0.132 10 0 ACAEHN O[C@@H]1CCC[C@@H](NCc2cc[nH]n2)C1 37166252 351463317 /nfs/dbraw/zinc/46/33/17/351463317.db2.gz HLNSIAVFTTVQEN-PSASIEDQSA-N 0 3 195.266 0.803 10 0 ACAEHN O[C@@H]1CCC[C@H](NCc2cc[nH]n2)C1 37166253 351463596 /nfs/dbraw/zinc/46/35/96/351463596.db2.gz HLNSIAVFTTVQEN-WCBMZHEXSA-N 0 3 195.266 0.803 10 0 ACAEHN O[C@H]1CCC[C@H](NCc2cc[nH]n2)C1 37166251 351463636 /nfs/dbraw/zinc/46/36/36/351463636.db2.gz HLNSIAVFTTVQEN-WPRPVWTQSA-N 0 3 195.266 0.803 10 0 ACAEHN O[C@H]1CCC[C@@H](NCc2cc[nH]n2)C1 37166250 351463671 /nfs/dbraw/zinc/46/36/71/351463671.db2.gz HLNSIAVFTTVQEN-SCZZXKLOSA-N 0 3 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/nfs/dbraw/zinc/49/24/57/351492457.db2.gz RJDDOGRVRCUSTJ-MRVPVSSYSA-N 0 3 152.197 0.514 10 0 ACAEHN c1cc([C@@H]2CNCCN2)co1 39113401 351492535 /nfs/dbraw/zinc/49/25/35/351492535.db2.gz RJDDOGRVRCUSTJ-QMMMGPOBSA-N 0 3 152.197 0.514 10 0 ACAEHN CC(C)CN1CCN(N)CC1 39113593 351492648 /nfs/dbraw/zinc/49/26/48/351492648.db2.gz IZHHCMVIHREVNP-UHFFFAOYSA-N 0 3 157.261 0.134 10 0 in-vitro ACAEHN C[C@@H]1CN(C)CCN1CCCO 39113847 351492826 /nfs/dbraw/zinc/49/28/26/351492826.db2.gz PZLAWOKUXXHMHH-SECBINFHSA-N 0 3 172.272 0.005 10 0 ACAEHN CC(C)C1CNC(=N)N=N1 39118553 351493226 /nfs/dbraw/zinc/49/32/26/351493226.db2.gz OECCJXLGCKVZIM-UHFFFAOYSA-N 0 3 140.190 0.126 10 0 ACAEHN C[C@@H]1N=C(N2CCNCC2)O[C@@H]1C 39114452 351493303 /nfs/dbraw/zinc/49/33/03/351493303.db2.gz TYNWAKUJCKSLRY-JGVFFNPUSA-N 0 3 183.255 0.055 10 0 ACAEHN C[C@@H]1N=C(N2CCNCC2)O[C@H]1C 39114450 351493360 /nfs/dbraw/zinc/49/33/60/351493360.db2.gz TYNWAKUJCKSLRY-YUMQZZPRSA-N 0 3 183.255 0.055 10 0 ACAEHN OC[C@@H]1CN(C2CCCC2)CCO1 39114501 351493558 /nfs/dbraw/zinc/49/35/58/351493558.db2.gz KTEJZOAZQIRGGT-JTQLQIEISA-N 0 3 185.267 0.622 10 0 ACAEHN OC[C@H]1CN(C2CCCC2)CCO1 39114502 351493890 /nfs/dbraw/zinc/49/38/90/351493890.db2.gz KTEJZOAZQIRGGT-SNVBAGLBSA-N 0 3 185.267 0.622 10 0 ACAEHN OC[C@H]1Cc2ccsc2CN1 39123418 351494468 /nfs/dbraw/zinc/49/44/68/351494468.db2.gz PQBIJECOZLNVIG-SSDOTTSWSA-N 0 3 169.249 0.755 10 0 ACAEHN c1ccc2c(c1)CN1CCNC[C@H]1N2 39122605 351494792 /nfs/dbraw/zinc/49/47/92/351494792.db2.gz PFVKBRLLUNXEOF-NSHDSACASA-N 0 3 189.262 0.843 10 0 ACAEHN OC[C@@H]1Cc2ccsc2CN1 39123419 351494990 /nfs/dbraw/zinc/49/49/90/351494990.db2.gz PQBIJECOZLNVIG-ZETCQYMHSA-N 0 3 169.249 0.755 10 0 ACAEHN c1ccc2c(c1)CN1CCNC[C@@H]1N2 39122604 351495130 /nfs/dbraw/zinc/49/51/30/351495130.db2.gz PFVKBRLLUNXEOF-LLVKDONJSA-N 0 3 189.262 0.843 10 0 ACAEHN CC(C)(N)c1cnc(N)s1 39134782 351495909 /nfs/dbraw/zinc/49/59/09/351495909.db2.gz WDVVLIUWDUDQCR-UHFFFAOYSA-N 0 3 157.242 0.919 10 0 ACAEHN CC(C)C(=O)[C@H](C)N 39278023 351499774 /nfs/dbraw/zinc/49/97/74/351499774.db2.gz BJIHGSFDJQIJRK-YFKPBYRVSA-N 0 3 115.176 0.559 10 0 ACAEHN CC(C)C(=O)[C@@H](C)N 39278022 351500446 /nfs/dbraw/zinc/50/04/46/351500446.db2.gz BJIHGSFDJQIJRK-RXMQYKEDSA-N 0 3 115.176 0.559 10 0 ACAEHN C[C@@H]1OCC[C@]12NCCS2 39365133 351500929 /nfs/dbraw/zinc/50/09/29/351500929.db2.gz OPFPLXAEUOBWQR-NKWVEPMBSA-N 0 3 159.254 0.828 10 0 ACAEHN O=S1(=O)CC[C@H](NC2CCC2)C1 39325630 351501197 /nfs/dbraw/zinc/50/11/97/351501197.db2.gz SUSMBFQUYJAOIH-QMMMGPOBSA-N 0 3 189.280 0.316 10 0 ACAEHN C[C@@H]1OCC[C@@]12NCCS2 39365131 351501189 /nfs/dbraw/zinc/50/11/89/351501189.db2.gz OPFPLXAEUOBWQR-BQBZGAKWSA-N 0 3 159.254 0.828 10 0 ACAEHN CCOc1nnc(C)c(C)c1CN 40290493 351505419 /nfs/dbraw/zinc/50/54/19/351505419.db2.gz RELLHVRIURJYDX-UHFFFAOYSA-N 0 3 181.239 0.951 10 0 ACAEHN CC(C)(Nc1ccncc1)C(N)=O 40675392 351508574 /nfs/dbraw/zinc/50/85/74/351508574.db2.gz UTGSOYVZDLXVAN-UHFFFAOYSA-N 0 3 179.223 0.757 10 0 ACAEHN C[C@@H]1CCN(C(=O)[C@](C)(N)C2CC2)C1 40724765 351510693 /nfs/dbraw/zinc/51/06/93/351510693.db2.gz FOYKBLDWMFYWED-LDYMZIIASA-N 0 3 196.294 0.982 10 0 ACAEHN C[C@@H]1CCN(C(=O)[C@@](C)(N)C2CC2)C1 40724769 351510878 /nfs/dbraw/zinc/51/08/78/351510878.db2.gz FOYKBLDWMFYWED-KCJUWKMLSA-N 0 3 196.294 0.982 10 0 ACAEHN CC(C)(N)C(=O)Nc1cnccn1 40920983 351513091 /nfs/dbraw/zinc/51/30/91/351513091.db2.gz IWMHHYJSQGWJFP-UHFFFAOYSA-N 0 3 180.211 0.152 10 0 ACAEHN CC(C)(N)c1nnc2n1CCC2 40911329 351513284 /nfs/dbraw/zinc/51/32/84/351513284.db2.gz JEPYYCTURQDZDA-UHFFFAOYSA-N 0 3 166.228 0.418 10 0 ACAEHN CC(C)(N)c1nnc2cnccn12 40911337 351513572 /nfs/dbraw/zinc/51/35/72/351513572.db2.gz LDUDQCKWBXUUJS-UHFFFAOYSA-N 0 3 177.211 0.318 10 0 ACAEHN CC(C)(N)c1nnc2ccccn12 40911327 351513606 /nfs/dbraw/zinc/51/36/06/351513606.db2.gz YAMZKKPZAIWVCB-UHFFFAOYSA-N 0 3 176.223 0.923 10 0 ACAEHN CC(C)(N)c1nnc2ncccn12 40911341 351513614 /nfs/dbraw/zinc/51/36/14/351513614.db2.gz WBXLFLVSDDMUGN-UHFFFAOYSA-N 0 3 177.211 0.318 10 0 ACAEHN CC(C)C[C@@H](N)c1nc(N)n[nH]1 41050724 351514403 /nfs/dbraw/zinc/51/44/03/351514403.db2.gz SKDAIQZHEKHSSK-RXMQYKEDSA-N 0 3 169.232 0.433 10 0 ACAEHN CC(C)C[C@H](N)c1nc(N)n[nH]1 41050723 351514946 /nfs/dbraw/zinc/51/49/46/351514946.db2.gz SKDAIQZHEKHSSK-YFKPBYRVSA-N 0 3 169.232 0.433 10 0 ACAEHN CC[C@@H](C)[C@H](N)c1nc(N)n[nH]1 41050697 351514949 /nfs/dbraw/zinc/51/49/49/351514949.db2.gz HWLZMPANLDHVCB-UHNVWZDZSA-N 0 3 169.232 0.433 10 0 ACAEHN CC(C)(N)c1nnc(C2CC2)[nH]1 41058716 351516417 /nfs/dbraw/zinc/51/64/17/351516417.db2.gz OHCSLEHHSPIUND-UHFFFAOYSA-N 0 3 166.228 0.876 10 0 ACAEHN CC(C)(N)c1n[nH]c(C2CC2)n1 41058716 351516419 /nfs/dbraw/zinc/51/64/19/351516419.db2.gz OHCSLEHHSPIUND-UHFFFAOYSA-N 0 3 166.228 0.876 10 0 ACAEHN c1nnc(CNC2CC2)[nH]1 42040780 351519564 /nfs/dbraw/zinc/51/95/64/351519564.db2.gz SDZRQYVCAYUNDP-UHFFFAOYSA-N 0 3 138.174 0.057 10 0 ACAEHN CC(C)C[C@@H](N)c1nc[nH]n1 42041015 351519686 /nfs/dbraw/zinc/51/96/86/351519686.db2.gz HVAJZUSCYHWLMM-ZCFIWIBFSA-N 0 3 154.217 0.851 10 0 ACAEHN CC(C)C[C@@H](N)c1nnc[nH]1 42041015 351519690 /nfs/dbraw/zinc/51/96/90/351519690.db2.gz HVAJZUSCYHWLMM-ZCFIWIBFSA-N 0 3 154.217 0.851 10 0 ACAEHN CC[C@@H](C)[C@@H](N)c1nc[nH]n1 42040939 351519811 /nfs/dbraw/zinc/51/98/11/351519811.db2.gz ZLINSVJDFNUCQV-PHDIDXHHSA-N 0 3 154.217 0.851 10 0 ACAEHN CC[C@@H](C)[C@@H](N)c1nnc[nH]1 42040939 351519816 /nfs/dbraw/zinc/51/98/16/351519816.db2.gz ZLINSVJDFNUCQV-PHDIDXHHSA-N 0 3 154.217 0.851 10 0 ACAEHN CC(C)C[C@H](N)c1nc[nH]n1 42041012 351520083 /nfs/dbraw/zinc/52/00/83/351520083.db2.gz HVAJZUSCYHWLMM-LURJTMIESA-N 0 3 154.217 0.851 10 0 ACAEHN CC(C)C[C@H](N)c1nnc[nH]1 42041012 351520086 /nfs/dbraw/zinc/52/00/86/351520086.db2.gz HVAJZUSCYHWLMM-LURJTMIESA-N 0 3 154.217 0.851 10 0 ACAEHN CC[C@@H](C)[C@H](N)c1nc[nH]n1 42040933 351520220 /nfs/dbraw/zinc/52/02/20/351520220.db2.gz ZLINSVJDFNUCQV-RITPCOANSA-N 0 3 154.217 0.851 10 0 ACAEHN CC[C@@H](C)[C@H](N)c1nnc[nH]1 42040933 351520222 /nfs/dbraw/zinc/52/02/22/351520222.db2.gz ZLINSVJDFNUCQV-RITPCOANSA-N 0 3 154.217 0.851 10 0 ACAEHN CC(C)(O)CN1CCOCC1(C)C 42462748 351522181 /nfs/dbraw/zinc/52/21/81/351522181.db2.gz WCHQPKRQKPGRNF-UHFFFAOYSA-N 0 3 187.283 0.868 10 0 ACAEHN c1cn(CCNC2=NCCS2)cn1 42542204 351522332 /nfs/dbraw/zinc/52/23/32/351522332.db2.gz WBMZTOJQCFEVRP-UHFFFAOYSA-N 0 3 196.279 0.576 10 0 ACAEHN CC(C)(O)CN1CCN(C2CC2)CC1 42490909 351522998 /nfs/dbraw/zinc/52/29/98/351522998.db2.gz HCIUDTZOJRCEAE-UHFFFAOYSA-N 0 3 198.310 0.537 10 0 ACAEHN C[C@@H]1CCc2[nH]c(=O)c(CN)cc2C1 43404648 351527856 /nfs/dbraw/zinc/52/78/56/351527856.db2.gz UWGJEJCCHOXYTB-SSDOTTSWSA-N 0 3 192.262 0.958 10 0 ACAEHN C[C@@H]1CCC(=O)[C@@H](N)C1 43651871 351533117 /nfs/dbraw/zinc/53/31/17/351533117.db2.gz CDPRQEMQJGJUSG-RITPCOANSA-N 0 3 127.187 0.703 10 0 ACAEHN C[C@@H]1CCC(=O)[C@H](N)C1 43651868 351533386 /nfs/dbraw/zinc/53/33/86/351533386.db2.gz CDPRQEMQJGJUSG-PHDIDXHHSA-N 0 3 127.187 0.703 10 0 ACAEHN C[C@@H]([C@@H](C)O)N1CCN(C)CC1 44116711 351535778 /nfs/dbraw/zinc/53/57/78/351535778.db2.gz IKISYIZFELDTBE-DTWKUNHWSA-N 0 3 172.272 0.003 10 0 ACAEHN C[C@@H]([C@@H](C)O)N1CCOC(C)(C)C1 44160000 351536876 /nfs/dbraw/zinc/53/68/76/351536876.db2.gz HUYABVRZBUPXCD-DTWKUNHWSA-N 0 3 187.283 0.867 10 0 ACAEHN c1nc(CNC2CCC2)n[nH]1 44481833 351538725 /nfs/dbraw/zinc/53/87/25/351538725.db2.gz PRKUPQGUHMKIFL-UHFFFAOYSA-N 0 3 152.201 0.447 10 0 ACAEHN c1nnc(C[NH2+]C2CCC2)[n-]1 44481833 351538727 /nfs/dbraw/zinc/53/87/27/351538727.db2.gz PRKUPQGUHMKIFL-UHFFFAOYSA-N 0 3 152.201 0.447 10 0 ACAEHN c1nnc(CNC2CCC2)[nH]1 44481833 351538730 /nfs/dbraw/zinc/53/87/30/351538730.db2.gz PRKUPQGUHMKIFL-UHFFFAOYSA-N 0 3 152.201 0.447 10 0 ACAEHN CN1CCC[C@@H](NCc2ncc[nH]2)C1 49715657 351549855 /nfs/dbraw/zinc/54/98/55/351549855.db2.gz BDUJOKFOKUFKSJ-SECBINFHSA-N 0 3 194.282 0.594 10 0 ACAEHN CN1CCC[C@H](NCc2ncc[nH]2)C1 49715656 351550829 /nfs/dbraw/zinc/55/08/29/351550829.db2.gz BDUJOKFOKUFKSJ-VIFPVBQESA-N 0 3 194.282 0.594 10 0 ACAEHN C[C@@](N)(C(=O)NC1CCC1)C1CC1 52211026 351563987 /nfs/dbraw/zinc/56/39/87/351563987.db2.gz FDLQOBHOAMFOML-JTQLQIEISA-N 0 3 182.267 0.783 10 0 ACAEHN C[C@@H]1C[C@@H]1NCc1cnn(C)c1 52272675 351564693 /nfs/dbraw/zinc/56/46/93/351564693.db2.gz WHHHFBOHPPXKEC-APPZFPTMSA-N 0 3 165.240 0.918 10 0 ACAEHN C[C@@H]1C[C@H]1NCc1ccnn1C 52273404 351565659 /nfs/dbraw/zinc/56/56/59/351565659.db2.gz LVTQFFNHLQBTJI-VXNVDRBHSA-N 0 3 165.240 0.918 10 0 ACAEHN C[C@@H]1C[C@@H]1NCc1ccnn1C 52273400 351565798 /nfs/dbraw/zinc/56/57/98/351565798.db2.gz LVTQFFNHLQBTJI-APPZFPTMSA-N 0 3 165.240 0.918 10 0 ACAEHN C[C@@H]1C[C@@H]1N[C@@H]1CCCCNC1=O 52288059 351566008 /nfs/dbraw/zinc/56/60/08/351566008.db2.gz HLDWEKMSRBIXCB-HLTSFMKQSA-N 0 3 182.267 0.653 10 0 ACAEHN C[C@@H]1C[C@H]1NCc1cnn(C)c1 52272679 351566041 /nfs/dbraw/zinc/56/60/41/351566041.db2.gz WHHHFBOHPPXKEC-VXNVDRBHSA-N 0 3 165.240 0.918 10 0 ACAEHN C[C@@H]1C[C@H]1NC(=O)C(C)(C)N 52289891 351566511 /nfs/dbraw/zinc/56/65/11/351566511.db2.gz RETLQGCGROATBW-PHDIDXHHSA-N 0 3 156.229 0.248 10 0 ACAEHN C[C@@H]1C[C@H]1NC(=O)[C@@H]1CCCCN1 52289424 351566599 /nfs/dbraw/zinc/56/65/99/351566599.db2.gz IWFRYBSFGUPWGG-HRDYMLBCSA-N 0 3 182.267 0.653 10 0 ACAEHN C[C@@H]1C[C@@H]1NC(=O)C(C)(C)N 52289886 351566710 /nfs/dbraw/zinc/56/67/10/351566710.db2.gz RETLQGCGROATBW-RITPCOANSA-N 0 3 156.229 0.248 10 0 ACAEHN C[C@@H]1C[C@@H]1NC(=O)C1(N)CCCC1 52289625 351566745 /nfs/dbraw/zinc/56/67/45/351566745.db2.gz ZGRBLTVYIHQUJU-SFYZADRCSA-N 0 3 182.267 0.783 10 0 ACAEHN C[C@@H]1C[C@H]1NC(=O)C1(N)CCCC1 52289629 351567124 /nfs/dbraw/zinc/56/71/24/351567124.db2.gz ZGRBLTVYIHQUJU-HTQZYQBOSA-N 0 3 182.267 0.783 10 0 ACAEHN [O-]c1cncc(N2C[C@H]3C[C@@H]2C[NH2+]3)c1 52634797 351567618 /nfs/dbraw/zinc/56/76/18/351567618.db2.gz FQXZEMJVGYXBEY-HTQZYQBOSA-N 0 3 191.234 0.338 10 0 ACAEHN C[C@@H]1CN(c2nccn2C)CCN1 52783523 351568067 /nfs/dbraw/zinc/56/80/67/351568067.db2.gz IARTVUSPHAVFDQ-MRVPVSSYSA-N 0 3 180.255 0.218 10 0 ACAEHN CC(C)C(=O)N1CCN[C@H](C)CC1 62567078 351587229 /nfs/dbraw/zinc/58/72/29/351587229.db2.gz YCUBKICMDFGRIH-SECBINFHSA-N 0 3 184.283 0.853 10 0 ACAEHN C[C@@](N)(C(N)=O)C1CCCC1 54081779 351571088 /nfs/dbraw/zinc/57/10/88/351571088.db2.gz RSYSOGVMBKJAJQ-QMMMGPOBSA-N 0 3 156.229 0.379 10 0 ACAEHN c1cc(NCCN2CCCC2)ncn1 54128558 351571393 /nfs/dbraw/zinc/57/13/93/351571393.db2.gz OPHYVGKVMNZLCE-UHFFFAOYSA-N 0 3 192.266 0.984 10 0 ACAEHN c1cnnc(NCCN2CCCC2)c1 54128537 351571407 /nfs/dbraw/zinc/57/14/07/351571407.db2.gz LZUHAKIRESAXNB-UHFFFAOYSA-N 0 3 192.266 0.984 10 0 ACAEHN C[C@@H]1CN(c2cn[nH]c2)CCN1 54348315 351572122 /nfs/dbraw/zinc/57/21/22/351572122.db2.gz JAMARHCLGGOQSQ-SSDOTTSWSA-N 0 3 166.228 0.208 10 0 ACAEHN C[C@@H]1CNCCN1c1nccn1C 54375311 351572477 /nfs/dbraw/zinc/57/24/77/351572477.db2.gz RSSLAXPWFNLFKP-MRVPVSSYSA-N 0 3 180.255 0.218 10 0 ACAEHN C[C@@H]1CN(c2cnn(C)c2)CCN1 54348321 351572959 /nfs/dbraw/zinc/57/29/59/351572959.db2.gz FDUGEZBJRMNCTJ-MRVPVSSYSA-N 0 3 180.255 0.218 10 0 ACAEHN 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