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-0.742 10 30 ABEERN C#C[C@H](CO)NC(=O)/C=C/OCC 854776973 583241138 /nfs/dbraw/zinc/24/11/38/583241138.db2.gz SGEVTNYAXPHSFI-HQZHTGGTSA-N 0 0 183.207 -0.353 10 30 ABEERN C#C[C@H](CO)NC(=O)[C@H](CCC)OC 854777022 583241142 /nfs/dbraw/zinc/24/11/42/583241142.db2.gz UDABADOSNQVLHP-BDAKNGLRSA-N 0 0 199.250 -0.088 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@](C)(CC)CO 854777407 583241147 /nfs/dbraw/zinc/24/11/47/583241147.db2.gz BUSKOOAVNRQKEW-WCBMZHEXSA-N 0 0 199.250 -0.495 10 30 ABEERN C#C[C@@H](CO)NC(=O)/C=C/OCC 854776972 583241163 /nfs/dbraw/zinc/24/11/63/583241163.db2.gz SGEVTNYAXPHSFI-GJIOHYHPSA-N 0 0 183.207 -0.353 10 30 ABEERN C#C[C@H](CO)NC(=O)C[C@@](C)(O)C=C 854775466 583241165 /nfs/dbraw/zinc/24/11/65/583241165.db2.gz LOVMJAAOWDSJGW-SCZZXKLOSA-N 0 0 197.234 -0.576 10 30 ABEERN C#C[C@@H](CO)NC(=O)C1(CC)COC1 854774188 583241193 /nfs/dbraw/zinc/24/11/93/583241193.db2.gz UXSRADAIULENCU-QMMMGPOBSA-N 0 0 197.234 -0.477 10 30 ABEERN C#C[C@H](CO)NC(=O)C1(CC)COC1 854774187 583241196 /nfs/dbraw/zinc/24/11/96/583241196.db2.gz UXSRADAIULENCU-MRVPVSSYSA-N 0 0 197.234 -0.477 10 30 ABEERN C#C[C@@H](CO)NC(=O)/C=C\COC 854775880 583241207 /nfs/dbraw/zinc/24/12/07/583241207.db2.gz VQUWBWHVXLCQKQ-LGYSABEFSA-N 0 0 183.207 -0.701 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1C 854774780 583241210 /nfs/dbraw/zinc/24/12/10/583241210.db2.gz VWFUGKUOAZEEBF-GJMOJQLCSA-N 0 0 167.208 -0.247 10 30 ABEERN C#C[C@@H](CO)NC(=O)C#CC(C)C 854777380 583241220 /nfs/dbraw/zinc/24/12/20/583241220.db2.gz BKYOYVBTVNPKOB-VIFPVBQESA-N 0 0 179.219 -0.244 10 30 ABEERN C#C[C@H](CO)NC(=O)COC(F)F 854776934 583241222 /nfs/dbraw/zinc/24/12/22/583241222.db2.gz RNPRCBSKRACSGL-RXMQYKEDSA-N 0 0 193.149 -0.664 10 30 ABEERN C#C[C@@H](CO)NC(=O)/C=C/COC 854775883 583241241 /nfs/dbraw/zinc/24/12/41/583241241.db2.gz VQUWBWHVXLCQKQ-ZJELKQJVSA-N 0 0 183.207 -0.701 10 30 ABEERN C#C[C@H](CO)NC(=O)C1(O)CCCC1 854773902 583241257 /nfs/dbraw/zinc/24/12/57/583241257.db2.gz OBWWAZXKHKYVMJ-MRVPVSSYSA-N 0 0 197.234 -0.598 10 30 ABEERN C#C[C@H](CO)NC(=O)/C=C/COC 854775882 583241260 /nfs/dbraw/zinc/24/12/60/583241260.db2.gz VQUWBWHVXLCQKQ-WTSVBCDHSA-N 0 0 183.207 -0.701 10 30 ABEERN C#C[C@H](CO)NC(=O)[C@@H](CCC)OC 854777025 583241264 /nfs/dbraw/zinc/24/12/64/583241264.db2.gz UDABADOSNQVLHP-RKDXNWHRSA-N 0 0 199.250 -0.088 10 30 ABEERN C#C[C@@H](CO)NC(=O)C1(SC)CC1 854774738 583241267 /nfs/dbraw/zinc/24/12/67/583241267.db2.gz UTGPSVKWJYNBJW-ZETCQYMHSA-N 0 0 199.275 -0.008 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@H](CC)CO 854774988 583241273 /nfs/dbraw/zinc/24/12/73/583241273.db2.gz YVWWAHATHJGEGF-SFYZADRCSA-N 0 0 185.223 -0.885 10 30 ABEERN C#C[C@H](CO)NC(=O)C#CC(C)C 854777379 583241283 /nfs/dbraw/zinc/24/12/83/583241283.db2.gz BKYOYVBTVNPKOB-SECBINFHSA-N 0 0 179.219 -0.244 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@H](O)C1CCC1 854777645 583241292 /nfs/dbraw/zinc/24/12/92/583241292.db2.gz HQNTUTMSQYYYBL-DTWKUNHWSA-N 0 0 197.234 -0.742 10 30 ABEERN C#C[C@@H](CO)NC(=O)c1ncc[nH]1 854778078 583241294 /nfs/dbraw/zinc/24/12/94/583241294.db2.gz QXYVFCRIZFYVAA-LURJTMIESA-N 0 0 179.179 -0.866 10 30 ABEERN C#C[C@H](CO)NC(=O)[C@H](O)C1CCC1 854777647 583241301 /nfs/dbraw/zinc/24/13/01/583241301.db2.gz HQNTUTMSQYYYBL-RKDXNWHRSA-N 0 0 197.234 -0.742 10 30 ABEERN C#C[C@H](CO)NC(=O)[C@H](OC)C(C)C 854774592 583241305 /nfs/dbraw/zinc/24/13/05/583241305.db2.gz QVPSJJJCAAMPPI-RKDXNWHRSA-N 0 0 199.250 -0.232 10 30 ABEERN C#C[C@H](CO)NC(=O)CCC(C)(C)O 854773687 583241314 /nfs/dbraw/zinc/24/13/14/583241314.db2.gz LMNJJABJUIMWTE-MRVPVSSYSA-N 0 0 199.250 -0.352 10 30 ABEERN C#C[C@H](CO)NC(=O)[C@H]1CC1(F)F 854777412 583241324 /nfs/dbraw/zinc/24/13/24/583241324.db2.gz BWUWLPHVDLOBDE-PHDIDXHHSA-N 0 0 189.161 -0.248 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@@H](OC)C(C)C 854774591 583241327 /nfs/dbraw/zinc/24/13/27/583241327.db2.gz QVPSJJJCAAMPPI-IUCAKERBSA-N 0 0 199.250 -0.232 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@@H](O)C1CCC1 854777646 583241329 /nfs/dbraw/zinc/24/13/29/583241329.db2.gz HQNTUTMSQYYYBL-IUCAKERBSA-N 0 0 197.234 -0.742 10 30 ABEERN C#C[C@H](CO)NC(=O)[C@@](C)(O)C1CC1 854777237 583241350 /nfs/dbraw/zinc/24/13/50/583241350.db2.gz YOIDHIUTOPRMKN-SCZZXKLOSA-N 0 0 197.234 -0.742 10 30 ABEERN C#C[C@@H](CO)NC(=O)C1(O)CCCC1 854773903 583241353 /nfs/dbraw/zinc/24/13/53/583241353.db2.gz OBWWAZXKHKYVMJ-QMMMGPOBSA-N 0 0 197.234 -0.598 10 30 ABEERN C#CCCCC(=O)N[C@H](C#C)CO 854776059 583241362 /nfs/dbraw/zinc/24/13/62/583241362.db2.gz ZAGCMYJRQGWZKT-SECBINFHSA-N 0 0 179.219 -0.100 10 30 ABEERN C#C[C@@H](CO)NC(=O)C#CC1CC1 854778142 583241369 /nfs/dbraw/zinc/24/13/69/583241369.db2.gz SFZFAQHGZCKRNV-VIFPVBQESA-N 0 0 177.203 -0.490 10 30 ABEERN C#C[C@H](CO)NC(=O)C[C@@H](O)CC 854776251 583241377 /nfs/dbraw/zinc/24/13/77/583241377.db2.gz COTNZECLHWDTSX-SFYZADRCSA-N 0 0 185.223 -0.742 10 30 ABEERN C#C[C@H](CO)NC(=O)C1(OC)CCC1 854774775 583241385 /nfs/dbraw/zinc/24/13/85/583241385.db2.gz VUHLJMDEYKNJBS-MRVPVSSYSA-N 0 0 197.234 -0.334 10 30 ABEERN C#CCCCC(=O)N[C@@H](C#C)CO 854776060 583241394 /nfs/dbraw/zinc/24/13/94/583241394.db2.gz ZAGCMYJRQGWZKT-VIFPVBQESA-N 0 0 179.219 -0.100 10 30 ABEERN C#C[C@@H](CO)NC(=O)CCC(C)(C)O 854773688 583241398 /nfs/dbraw/zinc/24/13/98/583241398.db2.gz LMNJJABJUIMWTE-QMMMGPOBSA-N 0 0 199.250 -0.352 10 30 ABEERN C#C[C@H](CO)NC(=O)/C=C\COC 854775881 583241418 /nfs/dbraw/zinc/24/14/18/583241418.db2.gz VQUWBWHVXLCQKQ-PULIVWKDSA-N 0 0 183.207 -0.701 10 30 ABEERN C#C[C@H](CO)NC(=O)[C@@H](O)C1CCC1 854777644 583241424 /nfs/dbraw/zinc/24/14/24/583241424.db2.gz HQNTUTMSQYYYBL-BDAKNGLRSA-N 0 0 197.234 -0.742 10 30 ABEERN C#C[C@H](CO)NC(=O)C[C@H](O)CC 854776249 583241430 /nfs/dbraw/zinc/24/14/30/583241430.db2.gz COTNZECLHWDTSX-HTQZYQBOSA-N 0 0 185.223 -0.742 10 30 ABEERN C#C[C@@H](CO)NC(=O)C[C@H](O)CC 854776250 583241432 /nfs/dbraw/zinc/24/14/32/583241432.db2.gz COTNZECLHWDTSX-JGVFFNPUSA-N 0 0 185.223 -0.742 10 30 ABEERN C#C[C@H](CO)NC(=O)[C@H](CC)CO 854774985 583241445 /nfs/dbraw/zinc/24/14/45/583241445.db2.gz YVWWAHATHJGEGF-HTQZYQBOSA-N 0 0 185.223 -0.885 10 30 ABEERN C#C[C@@H](CO)NC(=O)CC1(O)CCC1 854778206 583241456 /nfs/dbraw/zinc/24/14/56/583241456.db2.gz UJCCEQCOMHBCII-QMMMGPOBSA-N 0 0 197.234 -0.598 10 30 ABEERN C#C[C@@H](CO)NC(=O)CC1(C#N)CC1 854776738 583241463 /nfs/dbraw/zinc/24/14/63/583241463.db2.gz NGOMGKGPAOITHP-QMMMGPOBSA-N 0 0 192.218 -0.209 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@H](CCC)OC 854777024 583241468 /nfs/dbraw/zinc/24/14/68/583241468.db2.gz UDABADOSNQVLHP-IUCAKERBSA-N 0 0 199.250 -0.088 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@H]1CC1(F)F 854777411 583241472 /nfs/dbraw/zinc/24/14/72/583241472.db2.gz BWUWLPHVDLOBDE-NTSWFWBYSA-N 0 0 189.161 -0.248 10 30 ABEERN C#C[C@H](CO)NC(=O)[C@@H](CC)CO 854774987 583241475 /nfs/dbraw/zinc/24/14/75/583241475.db2.gz YVWWAHATHJGEGF-JGVFFNPUSA-N 0 0 185.223 -0.885 10 30 ABEERN C#C[C@H](CO)NC(=O)[C@@H]1CC1(F)F 854777413 583241489 /nfs/dbraw/zinc/24/14/89/583241489.db2.gz BWUWLPHVDLOBDE-RITPCOANSA-N 0 0 189.161 -0.248 10 30 ABEERN C#C[C@H](CO)NC(=O)c1coc(C)n1 854774575 583241514 /nfs/dbraw/zinc/24/15/14/583241514.db2.gz QJJDCISISSQZNX-SSDOTTSWSA-N 0 0 194.190 -0.293 10 30 ABEERN C#C[C@H](CO)NC(=O)CC1(C#N)CC1 854776737 583241530 /nfs/dbraw/zinc/24/15/30/583241530.db2.gz NGOMGKGPAOITHP-MRVPVSSYSA-N 0 0 192.218 -0.209 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@H]1C[C@@H]1C 854774779 583241533 /nfs/dbraw/zinc/24/15/33/583241533.db2.gz VWFUGKUOAZEEBF-FXQIFTODSA-N 0 0 167.208 -0.247 10 30 ABEERN C#C[C@@H](CO)NC(=O)C[C@@H](O)CC 854776252 583241546 /nfs/dbraw/zinc/24/15/46/583241546.db2.gz COTNZECLHWDTSX-YUMQZZPRSA-N 0 0 185.223 -0.742 10 30 ABEERN C#C[C@H](CO)NC(=O)CC1(O)CCC1 854778205 583241551 /nfs/dbraw/zinc/24/15/51/583241551.db2.gz UJCCEQCOMHBCII-MRVPVSSYSA-N 0 0 197.234 -0.598 10 30 ABEERN C#C[C@@H](CO)NC(=O)C1(OC)CCC1 854774776 583241555 /nfs/dbraw/zinc/24/15/55/583241555.db2.gz VUHLJMDEYKNJBS-QMMMGPOBSA-N 0 0 197.234 -0.334 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@@H](CCC)OC 854777023 583241557 /nfs/dbraw/zinc/24/15/57/583241557.db2.gz UDABADOSNQVLHP-DTWKUNHWSA-N 0 0 199.250 -0.088 10 30 ABEERN C#C[C@@H](CO)NC(=O)C[C@@](C)(O)C=C 854775468 583241560 /nfs/dbraw/zinc/24/15/60/583241560.db2.gz LOVMJAAOWDSJGW-WPRPVWTQSA-N 0 0 197.234 -0.576 10 30 ABEERN C#C[C@@H](CO)NC(=O)C[C@](C)(O)C=C 854775467 583241566 /nfs/dbraw/zinc/24/15/66/583241566.db2.gz LOVMJAAOWDSJGW-WCBMZHEXSA-N 0 0 197.234 -0.576 10 30 ABEERN C#C[C@@H](CO)NC(=O)COC(F)F 854776935 583241579 /nfs/dbraw/zinc/24/15/79/583241579.db2.gz RNPRCBSKRACSGL-YFKPBYRVSA-N 0 0 193.149 -0.664 10 30 ABEERN C#C[C@@H](CO)NC(=O)c1coc(C)n1 854774576 583241585 /nfs/dbraw/zinc/24/15/85/583241585.db2.gz QJJDCISISSQZNX-ZETCQYMHSA-N 0 0 194.190 -0.293 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@@H]1CC1(F)F 854777414 583241600 /nfs/dbraw/zinc/24/16/00/583241600.db2.gz BWUWLPHVDLOBDE-WDSKDSINSA-N 0 0 189.161 -0.248 10 30 ABEERN C#C[C@@H](CO)NC(=O)[C@@](C)(CC)CO 854777408 583241602 /nfs/dbraw/zinc/24/16/02/583241602.db2.gz BUSKOOAVNRQKEW-WPRPVWTQSA-N 0 0 199.250 -0.495 10 30 ABEERN C#C[C@H](CO)NC(=O)C[C@](C)(O)C=C 854775465 583241612 /nfs/dbraw/zinc/24/16/12/583241612.db2.gz LOVMJAAOWDSJGW-PSASIEDQSA-N 0 0 197.234 -0.576 10 30 ABEERN C#CCO[C@@H](C)C(=O)N[C@@H](C#C)CO 854778326 583241852 /nfs/dbraw/zinc/24/18/52/583241852.db2.gz VBCSSCRGJZCNBK-IUCAKERBSA-N 0 0 195.218 -0.865 10 30 ABEERN C#C[C@H](CO)NC(=O)C1(F)CC1 854778230 583241869 /nfs/dbraw/zinc/24/18/69/583241869.db2.gz AOHIYEFFUFNOGO-ZCFIWIBFSA-N 0 0 171.171 -0.401 10 30 ABEERN C#C[C@H](CO)NC(=O)C1(OC)CC1 854778260 583241875 /nfs/dbraw/zinc/24/18/75/583241875.db2.gz BIKRQXDDPGCQDA-SSDOTTSWSA-N 0 0 183.207 -0.724 10 30 ABEERN C#C[C@@H](CO)NC(=O)CSC1CC1 854778376 583241891 /nfs/dbraw/zinc/24/18/91/583241891.db2.gz VKUPESKXCTZMBD-ZETCQYMHSA-N 0 0 199.275 -0.008 10 30 ABEERN C#C[C@@H](CO)NC(=O)C1(OC)CC1 854778261 583241897 /nfs/dbraw/zinc/24/18/97/583241897.db2.gz BIKRQXDDPGCQDA-ZETCQYMHSA-N 0 0 183.207 -0.724 10 30 ABEERN C#CCO[C@@H](C)C(=O)N[C@H](C#C)CO 854778325 583241901 /nfs/dbraw/zinc/24/19/01/583241901.db2.gz VBCSSCRGJZCNBK-DTWKUNHWSA-N 0 0 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/nfs/dbraw/zinc/24/33/26/169243326.db2.gz KABXUUFDPUOJMW-BYPYZUCNSA-N 0 0 131.131 -0.623 10 30 endogenous,in-man ABEERN [NH3+][C@@H](C=O)CCC(=O)[O-] 3869949 169243818 /nfs/dbraw/zinc/24/38/18/169243818.db2.gz MPUUQNGXJSEWTF-SCSAIBSYSA-N 0 0 131.131 -0.623 10 30 in-vitro ABEERN [NH3+][C@@H](CS)S(=O)[O-] 96330652 169245661 /nfs/dbraw/zinc/24/56/61/169245661.db2.gz QDYOZKNUWCMVJZ-UWTATZPHSA-N 0 0 141.217 -0.577 10 30 ABEERN [NH3+][C@@H](CS)CC[P@@](=O)([O-])O 13738482 169246101 /nfs/dbraw/zinc/24/61/01/169246101.db2.gz FFGSNBMDCKODRM-SCSAIBSYSA-N 0 0 185.185 -0.189 10 30 ABEERN N[C@@H](CS)c1nnc(CO)o1 83340216 169247564 /nfs/dbraw/zinc/24/75/64/169247564.db2.gz XMDKEKLHFOFECX-VKHMYHEASA-N 0 0 175.213 -0.509 10 30 ABEERN [NH3+][C@@H](S)C(=O)[O-] 34144278 169247567 /nfs/dbraw/zinc/24/75/67/169247567.db2.gz JZKPGTSXNSEOJH-SFOWXEAESA-N 0 0 107.134 -0.714 10 30 ABEERN [NH3+][C@@H](CSCC=O)C(=O)[O-] 13513837 169247708 /nfs/dbraw/zinc/24/77/08/169247708.db2.gz DRZHETASIKUFOK-BYPYZUCNSA-N 0 0 163.198 -0.670 10 30 ABEERN N[C@@H](CS)c1nnc(C=O)o1 83340160 169248240 /nfs/dbraw/zinc/24/82/40/169248240.db2.gz FYJLXXJONSFYJH-VKHMYHEASA-N 0 0 173.197 -0.188 10 30 ABEERN [NH3+][C@@H]1CS(=O)(=O)C[C@H]1S 40166219 169256625 /nfs/dbraw/zinc/25/66/25/169256625.db2.gz DXRBEKDKILHHDN-QWWZWVQMSA-N 0 0 167.255 -0.960 10 30 ABEERN [NH3+][C@@H]1CS(=O)(=O)C[C@@H]1S 40166221 169257544 /nfs/dbraw/zinc/25/75/44/169257544.db2.gz DXRBEKDKILHHDN-DMTCNVIQSA-N 0 0 167.255 -0.960 10 30 ABEERN N[C@H](C(=O)NO)c1ccc(O)cc1 35075537 169261929 /nfs/dbraw/zinc/26/19/29/169261929.db2.gz CGHJCSRMNSHBQI-ZETCQYMHSA-N 0 0 182.179 -0.103 10 30 ABEERN [NH3+][C@H](C(=O)[O-])[C@H](S)CCO 39058495 169262527 /nfs/dbraw/zinc/26/25/27/169262527.db2.gz CAKBMRFSJLIDBB-DMTCNVIQSA-N 0 0 165.214 -0.921 10 30 ABEERN [NH3+][C@H](C(=O)[O-])[C@@H](S)CCO 39058494 169262914 /nfs/dbraw/zinc/26/29/14/169262914.db2.gz CAKBMRFSJLIDBB-IMJSIDKUSA-N 0 0 165.214 -0.921 10 30 ABEERN [NH3+][C@H](C=O)CCC(=O)[O-] 901823 169263309 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Nc1cccc([C@H]2C(=O)NOC2=O)c1 105696120 169297577 /nfs/dbraw/zinc/29/75/77/169297577.db2.gz RSAWEULZFIFCGP-ZETCQYMHSA-N 0 0 192.174 -0.060 10 30 ABEERN Nc1ccccc1[C@@H]1C(=O)NOC1=O 82389098 169298474 /nfs/dbraw/zinc/29/84/74/169298474.db2.gz RZTLZNJFFYYTKZ-SSDOTTSWSA-N 0 0 192.174 -0.060 10 30 ABEERN Nc1ccccc1[C@H]1C(=O)NOC1=O 105696112 169298619 /nfs/dbraw/zinc/29/86/19/169298619.db2.gz RZTLZNJFFYYTKZ-ZETCQYMHSA-N 0 0 192.174 -0.060 10 30 ABEERN Nc1cnccc1C(=O)NO 39240791 169302579 /nfs/dbraw/zinc/30/25/79/169302579.db2.gz QUQZWRUNRUXCMV-UHFFFAOYSA-N 0 0 153.141 -0.217 10 30 ABEERN Nc1cnn(CC=O)n1 82411412 169302593 /nfs/dbraw/zinc/30/25/93/169302593.db2.gz NRGDYCLRHAHAIB-UHFFFAOYSA-N 0 0 126.119 -0.941 10 30 ABEERN Nc1nc(CC(=O)NO)cs1 38293360 169305110 /nfs/dbraw/zinc/30/51/10/169305110.db2.gz HYYASSIMSHRFMG-UHFFFAOYSA-N 0 0 173.197 -0.227 10 30 ABEERN Nc1[n-]c2nnc(C=C=O)c-2c(N)[nH+]1 89222664 169305545 /nfs/dbraw/zinc/30/55/45/169305545.db2.gz KDDVFWSRWZSSLR-UHFFFAOYSA-N 0 0 190.166 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10 30 ABEERN O=C(CCS)NCCOCCO 170230824 169318029 /nfs/dbraw/zinc/31/80/29/169318029.db2.gz PBDUPWIOEPFBHO-UHFFFAOYSA-N 0 0 193.268 -0.569 10 30 ABEERN O=C(CF)ON1C(=O)CCC1=O 103641588 169319079 /nfs/dbraw/zinc/31/90/79/169319079.db2.gz PZCIMIHSMNATRZ-UHFFFAOYSA-N 0 0 175.115 -0.437 10 30 ABEERN O=C(CNCc1cccnc1)NO 90741778 169320438 /nfs/dbraw/zinc/32/04/38/169320438.db2.gz YCSBHRAWPIRNFI-UHFFFAOYSA-N 0 0 181.195 -0.323 10 30 ABEERN O=C(CNC(=O)c1ccco1)NO 5299129 169320471 /nfs/dbraw/zinc/32/04/71/169320471.db2.gz AEKSBHIPRIXNQK-UHFFFAOYSA-N 0 0 184.151 -0.485 10 30 ABEERN O=C(CS)NCS 39247066 169321559 /nfs/dbraw/zinc/32/15/59/169321559.db2.gz VGDNMVQMFZGCPG-UHFFFAOYSA-N 0 0 137.229 -0.080 10 30 ABEERN O=C(CS)OCCO 20231604 169321927 /nfs/dbraw/zinc/32/19/27/169321927.db2.gz QKZQKNCNSNZRFA-UHFFFAOYSA-N 0 0 136.172 -0.548 10 30 ABEERN O=C(CS)NCCO 34304463 169322194 /nfs/dbraw/zinc/32/21/94/169322194.db2.gz KTAWKMGFQHAPTN-UHFFFAOYSA-N 0 0 135.188 -0.975 10 30 ABEERN O=C(Cc1c[nH]cn1)NO 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CCN(CCC#N)C(=O)CC(=O)NC 613903935 347065002 /nfs/dbraw/zinc/06/50/02/347065002.db2.gz YZELDLUQSVKJQH-UHFFFAOYSA-N 0 0 197.238 -0.115 10 30 ABEERN C=C[C@@H](O)C(=O)N(C)CCCCO 613879843 347065134 /nfs/dbraw/zinc/06/51/34/347065134.db2.gz HLTUSDZDSFPLDQ-MRVPVSSYSA-N 0 0 187.239 -0.236 10 30 ABEERN CNC(=O)CC(=O)N(C)C[C@H](C)C#N 613905660 347065169 /nfs/dbraw/zinc/06/51/69/347065169.db2.gz AWAGRBSMDJVHJO-SSDOTTSWSA-N 0 0 197.238 -0.259 10 30 ABEERN C=C[C@H](O)C(=O)N(C)CCCCO 613879844 347065214 /nfs/dbraw/zinc/06/52/14/347065214.db2.gz HLTUSDZDSFPLDQ-QMMMGPOBSA-N 0 0 187.239 -0.236 10 30 ABEERN CNC(=O)CC(=O)N(C)C[C@@H](C)C#N 613905662 347065222 /nfs/dbraw/zinc/06/52/22/347065222.db2.gz AWAGRBSMDJVHJO-ZETCQYMHSA-N 0 0 197.238 -0.259 10 30 ABEERN CNC(=O)CC(=O)N(C)[C@H](C)CC#N 613934802 347065691 /nfs/dbraw/zinc/06/56/91/347065691.db2.gz HYTJTEGYLZEEDX-SSDOTTSWSA-N 0 0 197.238 -0.117 10 30 ABEERN CNC(=O)CC(=O)N[C@H](C#N)C(C)C 613943913 347065715 /nfs/dbraw/zinc/06/57/15/347065715.db2.gz 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C=C[C@@H](O)C(=O)N1CC(=O)N(CC)C1 613952268 347065876 /nfs/dbraw/zinc/06/58/76/347065876.db2.gz QHEDDXVGBUPFIZ-SSDOTTSWSA-N 0 0 198.222 -0.819 10 30 ABEERN CNC(=O)CC(=O)N[C@@H](C#N)C(C)C 613943914 347065879 /nfs/dbraw/zinc/06/58/79/347065879.db2.gz HWOAJTKPHYUGFN-ZETCQYMHSA-N 0 0 197.238 -0.213 10 30 ABEERN CNC(=O)CC(=O)N(CC#N)C1CC1 613906297 347065890 /nfs/dbraw/zinc/06/58/90/347065890.db2.gz MPPUWCWRXOJTMF-UHFFFAOYSA-N 0 0 195.222 -0.363 10 30 ABEERN N#CCC(=O)N1CCN(CC#N)CC1 613970247 347066436 /nfs/dbraw/zinc/06/64/36/347066436.db2.gz GNKNWQIWTMBUCI-UHFFFAOYSA-N 0 0 192.222 -0.432 10 30 ABEERN CNC(=O)[C@@H](NC(=O)CC#N)C(C)C 614000656 347066548 /nfs/dbraw/zinc/06/65/48/347066548.db2.gz YNQUPNRDPWQKGD-QMMMGPOBSA-N 0 0 197.238 -0.213 10 30 ABEERN CNC(=O)CC(=O)NCC(C)(C)C#N 614022171 347067082 /nfs/dbraw/zinc/06/70/82/347067082.db2.gz XIIKKGAVCMJNOT-UHFFFAOYSA-N 0 0 197.238 -0.212 10 30 ABEERN CC[C@@H](CC#N)NC(=O)CC(=O)NC 614043812 347067267 /nfs/dbraw/zinc/06/72/67/347067267.db2.gz 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/nfs/dbraw/zinc/07/79/08/347077908.db2.gz PBCNWNNOZLCUSC-HTQZYQBOSA-N 0 0 185.223 -0.219 10 30 ABEERN C=C[C@@H](O)C(=O)N1CC[C@H]1COC 615296191 347077980 /nfs/dbraw/zinc/07/79/80/347077980.db2.gz PBCNWNNOZLCUSC-JGVFFNPUSA-N 0 0 185.223 -0.219 10 30 ABEERN C=C[C@H](O)C(=O)N1CC[C@H]1COC 615296193 347078046 /nfs/dbraw/zinc/07/80/46/347078046.db2.gz PBCNWNNOZLCUSC-YUMQZZPRSA-N 0 0 185.223 -0.219 10 30 ABEERN C=C[C@H](O)C(=O)N1CC[C@@H]1COC 615296192 347078056 /nfs/dbraw/zinc/07/80/56/347078056.db2.gz PBCNWNNOZLCUSC-SFYZADRCSA-N 0 0 185.223 -0.219 10 30 ABEERN C=CC(C)(C)C(=O)N1CC(O)(CO)C1 615434360 347079840 /nfs/dbraw/zinc/07/98/40/347079840.db2.gz CGZYZGXBDOINNM-UHFFFAOYSA-N 0 0 199.250 -0.236 10 30 ABEERN C=CCCC(=O)N1CC(O)(CO)C1 615427664 347080253 /nfs/dbraw/zinc/08/02/53/347080253.db2.gz SQZUYGUCSRJHQI-UHFFFAOYSA-N 0 0 185.223 -0.482 10 30 ABEERN N#C[C@@]1(F)CCN([C@H]2CCNC2=O)C1 615644056 347081900 /nfs/dbraw/zinc/08/19/00/347081900.db2.gz GTDJVGORLFCLGV-CBAPKCEASA-N 0 0 197.213 -0.188 10 30 ABEERN N#C[C@]1(F)CCN([C@@H]2CCNC2=O)C1 615644059 347081909 /nfs/dbraw/zinc/08/19/09/347081909.db2.gz GTDJVGORLFCLGV-VXNVDRBHSA-N 0 0 197.213 -0.188 10 30 ABEERN N#C[C@]1(F)CCN([C@H]2CCNC2=O)C1 615644058 347081959 /nfs/dbraw/zinc/08/19/59/347081959.db2.gz GTDJVGORLFCLGV-IONNQARKSA-N 0 0 197.213 -0.188 10 30 ABEERN N#C[C@@]1(F)CCN([C@@H]2CCNC2=O)C1 615644044 347081965 /nfs/dbraw/zinc/08/19/65/347081965.db2.gz GTDJVGORLFCLGV-APPZFPTMSA-N 0 0 197.213 -0.188 10 30 ABEERN C=C[C@H](O)C(=O)NCC1=CCOCC1 615666271 347082401 /nfs/dbraw/zinc/08/24/01/347082401.db2.gz IXHUCKHUQQFZHI-VIFPVBQESA-N 0 0 197.234 -0.004 10 30 ABEERN C=C[C@@H](O)C(=O)NCC1=CCOCC1 615666270 347082515 /nfs/dbraw/zinc/08/25/15/347082515.db2.gz IXHUCKHUQQFZHI-SECBINFHSA-N 0 0 197.234 -0.004 10 30 ABEERN C=C[C@H](O)C(=O)N1CCC[C@@H](O)[C@H]1C 615750631 347083591 /nfs/dbraw/zinc/08/35/91/347083591.db2.gz YODCCTYUKDPECJ-HRDYMLBCSA-N 0 0 199.250 -0.095 10 30 ABEERN C=C[C@H](O)C(=O)N1CCC[C@H](O)[C@@H]1C 615750626 347083769 /nfs/dbraw/zinc/08/37/69/347083769.db2.gz YODCCTYUKDPECJ-CIUDSAMLSA-N 0 0 199.250 -0.095 10 30 ABEERN C=C[C@@](C)(O)C(=O)N1CCOC1 615764470 347086679 /nfs/dbraw/zinc/08/66/79/347086679.db2.gz PESGOEQMIMEDKU-MRVPVSSYSA-N 0 0 171.196 -0.260 10 30 ABEERN C=C[C@](C)(O)C(=O)N1CCOC1 615764471 347086796 /nfs/dbraw/zinc/08/67/96/347086796.db2.gz PESGOEQMIMEDKU-QMMMGPOBSA-N 0 0 171.196 -0.260 10 30 ABEERN N#C[C@]1(F)CCN(C(=O)CC(N)=O)C1 615824113 347087969 /nfs/dbraw/zinc/08/79/69/347087969.db2.gz CQFXQTSCGCJGHA-MRVPVSSYSA-N 0 0 199.185 -0.674 10 30 ABEERN N#C[C@@]1(F)CCN(C(=O)CC(N)=O)C1 615824114 347088006 /nfs/dbraw/zinc/08/80/06/347088006.db2.gz CQFXQTSCGCJGHA-QMMMGPOBSA-N 0 0 199.185 -0.674 10 30 ABEERN C=C[C@H](O)C(=O)N1CCC12COC2 615921708 347088323 /nfs/dbraw/zinc/08/83/23/347088323.db2.gz SVWSJWDXHUTJTO-ZETCQYMHSA-N 0 0 183.207 -0.465 10 30 ABEERN C=C[C@@H](O)C(=O)N1CCC12COC2 615921707 347088414 /nfs/dbraw/zinc/08/84/14/347088414.db2.gz SVWSJWDXHUTJTO-SSDOTTSWSA-N 0 0 183.207 -0.465 10 30 ABEERN C=C[C@](C)(O)C(=O)N1CCC12COC2 615918373 347088502 /nfs/dbraw/zinc/08/85/02/347088502.db2.gz WWKXYXCPSVBWJB-VIFPVBQESA-N 0 0 197.234 -0.075 10 30 ABEERN C=C[C@@](C)(O)C(=O)N1CC(C)(CO)C1 615864368 347088511 /nfs/dbraw/zinc/08/85/11/347088511.db2.gz FZUDMPOITDGKMD-SNVBAGLBSA-N 0 0 199.250 -0.236 10 30 ABEERN C=C[C@](C)(O)C(=O)N1CC(C)(CO)C1 615864367 347088640 /nfs/dbraw/zinc/08/86/40/347088640.db2.gz FZUDMPOITDGKMD-JTQLQIEISA-N 0 0 199.250 -0.236 10 30 ABEERN C=C[C@@](C)(O)C(=O)N1CCC12COC2 615918372 347088668 /nfs/dbraw/zinc/08/86/68/347088668.db2.gz WWKXYXCPSVBWJB-SECBINFHSA-N 0 0 197.234 -0.075 10 30 ABEERN CC(C)N1C(=O)C(=O)N(CC#N)C1=O 615930972 347089400 /nfs/dbraw/zinc/08/94/00/347089400.db2.gz CFPWRAHRKLJTGQ-UHFFFAOYSA-N 0 0 195.178 -0.291 10 30 ABEERN CN(CC#N)CC#CCN(C)CC#N 616015870 347090057 /nfs/dbraw/zinc/09/00/57/347090057.db2.gz DRYLGAGQDAOCHB-UHFFFAOYSA-N 0 0 190.250 -0.099 10 30 ABEERN C=C[C@H](O)C(=O)N1C[C@@H](C)C[C@@H](O)C1 616143923 347091418 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573871080 /nfs/dbraw/zinc/87/10/80/573871080.db2.gz LMAJKKJCMNUSMQ-RITPCOANSA-N 0 0 181.195 -0.707 10 30 ABEERN N=CNc1nccnc1C=NO 238550590 573871531 /nfs/dbraw/zinc/87/15/31/573871531.db2.gz CRLCZGRNNBVXGM-QDEBKDIKSA-N 0 0 165.156 -0.097 10 30 ABEERN C[C@@H](C#N)CN[C@H]1CCC(=O)NC1=O 84405068 573871661 /nfs/dbraw/zinc/87/16/61/573871661.db2.gz KCTBPRQLEVSODX-BQBZGAKWSA-N 0 0 195.222 -0.459 10 30 ABEERN C=CC[C@H](C)NOCC(N)=O 715038378 573871667 /nfs/dbraw/zinc/87/16/67/573871667.db2.gz IDUIWQZEXDBDLR-LURJTMIESA-N 0 0 158.201 -0.043 10 30 ABEERN COC(=O)[C@@H](C)Cn1cnc(C#N)n1 61842066 573871779 /nfs/dbraw/zinc/87/17/79/573871779.db2.gz BODFNZJNGAWACT-LURJTMIESA-N 0 0 194.194 -0.041 10 30 ABEERN C[N@@H+]1CC[C@H](N2CCOC[C@@H]2C#N)C1 259575804 573871847 /nfs/dbraw/zinc/87/18/47/573871847.db2.gz BAERCWYVOMJQJV-UWVGGRQHSA-N 0 0 195.266 -0.085 10 30 ABEERN C[C@H](C#N)N[C@@H]1CCC(=O)N(C)C1=O 84407076 573872375 /nfs/dbraw/zinc/87/23/75/573872375.db2.gz UAJHQXJQEQBOOR-RNFRBKRXSA-N 0 0 195.222 -0.365 10 30 ABEERN CC(C)(C)[C@](O)(C#CCO)CO 238164719 573872412 /nfs/dbraw/zinc/87/24/12/573872412.db2.gz DRHZGKUOJZSFHQ-VIFPVBQESA-N 0 0 172.224 -0.248 10 30 ABEERN Cc1cn([C@H]2C[C@H]2C=O)c(=O)[nH]c1=O 238550387 573872534 /nfs/dbraw/zinc/87/25/34/573872534.db2.gz QXTAQPDDSQNEMH-BQBZGAKWSA-N 0 0 194.190 -0.395 10 30 ABEERN CNC(=O)[C@@H](CCS)NC(C)=O 215261910 573872643 /nfs/dbraw/zinc/87/26/43/573872643.db2.gz OHXDTMOPKFYUEM-ZCFIWIBFSA-N 0 0 190.268 -0.443 10 30 ABEERN C[C@H](CC#N)N[C@@H]1CCC(=O)NC1=O 84405388 573872656 /nfs/dbraw/zinc/87/26/56/573872656.db2.gz HSTZOQZNHNDPQA-RNFRBKRXSA-N 0 0 195.222 -0.317 10 30 ABEERN N#CCCN[C@@H]1CCC(=O)NC1=O 84405473 573872896 /nfs/dbraw/zinc/87/28/96/573872896.db2.gz FXSWHCQIZXMNHH-ZCFIWIBFSA-N 0 0 181.195 -0.705 10 30 ABEERN N#Cc1c[nH]nc1NC[C@H](O)CO 306343881 573872908 /nfs/dbraw/zinc/87/29/08/573872908.db2.gz CXYFSBHPONXXAC-LURJTMIESA-N 0 0 182.183 -0.954 10 30 ABEERN C=CC[C@@H](C)NOCC(N)=O 715038381 573872944 /nfs/dbraw/zinc/87/29/44/573872944.db2.gz IDUIWQZEXDBDLR-ZCFIWIBFSA-N 0 0 158.201 -0.043 10 30 ABEERN C[C@H](C#N)CN[C@H]1CCC(=O)NC1=O 84405065 573873014 /nfs/dbraw/zinc/87/30/14/573873014.db2.gz KCTBPRQLEVSODX-RQJHMYQMSA-N 0 0 195.222 -0.459 10 30 ABEERN Cc1c[nH]c(=O)n1[C@H](C#N)CC(N)=O 259624674 573874691 /nfs/dbraw/zinc/87/46/91/573874691.db2.gz HNNXZGAGDSREDR-LURJTMIESA-N 0 0 194.194 -0.163 10 30 ABEERN C[C@@H](CC#N)N[C@H]1CCC(=O)NC1=O 84405390 573873850 /nfs/dbraw/zinc/87/38/50/573873850.db2.gz HSTZOQZNHNDPQA-BQBZGAKWSA-N 0 0 195.222 -0.317 10 30 ABEERN C#CC(=O)N[C@@H](C)COCCOC 308460211 573873877 /nfs/dbraw/zinc/87/38/77/573873877.db2.gz HCRZKSMMFVWRMD-QMMMGPOBSA-N 0 0 185.223 -0.213 10 30 ABEERN CN1C(=O)CC[C@@H](NCC#N)C1=O 84407012 573873919 /nfs/dbraw/zinc/87/39/19/573873919.db2.gz RDXMBTSBZZYGOS-ZCFIWIBFSA-N 0 0 181.195 -0.753 10 30 ABEERN C[C@@H](C#N)CN[C@@H]1CCC(=O)NC1=O 84405063 573874055 /nfs/dbraw/zinc/87/40/55/573874055.db2.gz KCTBPRQLEVSODX-NKWVEPMBSA-N 0 0 195.222 -0.459 10 30 ABEERN N#CCCN[C@H]1CCC(=O)NC1=O 84405474 573874069 /nfs/dbraw/zinc/87/40/69/573874069.db2.gz FXSWHCQIZXMNHH-LURJTMIESA-N 0 0 181.195 -0.705 10 30 ABEERN C[C@H](C#N)N[C@H]1CCC(=O)N(C)C1=O 84407081 573874141 /nfs/dbraw/zinc/87/41/41/573874141.db2.gz UAJHQXJQEQBOOR-RQJHMYQMSA-N 0 0 195.222 -0.365 10 30 ABEERN C#CC1C(C=NN)=CNC=C1C=NN 238551652 573874173 /nfs/dbraw/zinc/87/41/73/573874173.db2.gz DSBJVJWDEAPJNK-ACFHMISVSA-N 0 0 189.222 -0.504 10 30 ABEERN C[N@@H+]1CC[C@@H](N2CCOC[C@H]2C#N)C1 259575802 573874183 /nfs/dbraw/zinc/87/41/83/573874183.db2.gz BAERCWYVOMJQJV-NXEZZACHSA-N 0 0 195.266 -0.085 10 30 ABEERN C[N@@H+]1CC[C@H](N2CCOC[C@H]2C#N)C1 259575806 573874413 /nfs/dbraw/zinc/87/44/13/573874413.db2.gz BAERCWYVOMJQJV-VHSXEESVSA-N 0 0 195.266 -0.085 10 30 ABEERN C[C@@H](C#N)N[C@H]1CCC(=O)N(C)C1=O 84407079 573874436 /nfs/dbraw/zinc/87/44/36/573874436.db2.gz UAJHQXJQEQBOOR-BQBZGAKWSA-N 0 0 195.222 -0.365 10 30 ABEERN CC(=O)OC[C@H](O)C=O 238164196 573874440 /nfs/dbraw/zinc/87/44/40/573874440.db2.gz JBDIBAJINGECFE-RXMQYKEDSA-N 0 0 132.115 -0.891 10 30 ABEERN N#Cc1nncn1Cc1ncon1 306343623 573874560 /nfs/dbraw/zinc/87/45/60/573874560.db2.gz NNJRSYQVHQNEJU-UHFFFAOYSA-N 0 0 176.139 -0.419 10 30 ABEERN CC[C@@H](C#N)N[C@@H]1CCC(=O)NC1=O 84405128 573874909 /nfs/dbraw/zinc/87/49/09/573874909.db2.gz XHDWDFACFFSVNJ-NKWVEPMBSA-N 0 0 195.222 -0.317 10 30 ABEERN C[C@@H](C#N)N[C@@H]1CCC(=O)N(C)C1=O 84407075 573874977 /nfs/dbraw/zinc/87/49/77/573874977.db2.gz UAJHQXJQEQBOOR-NKWVEPMBSA-N 0 0 195.222 -0.365 10 30 ABEERN CC[C@H](C#N)N[C@@H]1CCC(=O)NC1=O 84405130 573875112 /nfs/dbraw/zinc/87/51/12/573875112.db2.gz XHDWDFACFFSVNJ-RNFRBKRXSA-N 0 0 195.222 -0.317 10 30 ABEERN N/N=C1/NC(=O)CN1c1ccccc1 238552293 573875125 /nfs/dbraw/zinc/87/51/25/573875125.db2.gz ZGKBUQKPZNVEEA-UHFFFAOYSA-N 0 0 190.206 -0.148 10 30 ABEERN C[C@H](C#N)CN[C@@H]1CCC(=O)NC1=O 84405061 573875487 /nfs/dbraw/zinc/87/54/87/573875487.db2.gz KCTBPRQLEVSODX-RNFRBKRXSA-N 0 0 195.222 -0.459 10 30 ABEERN CC[C@H](C#N)N[C@H]1CCC(=O)NC1=O 84405142 573875514 /nfs/dbraw/zinc/87/55/14/573875514.db2.gz XHDWDFACFFSVNJ-RQJHMYQMSA-N 0 0 195.222 -0.317 10 30 ABEERN N#Cc1c[nH]nc1NC[C@@H](O)CO 306343883 573878003 /nfs/dbraw/zinc/87/80/03/573878003.db2.gz CXYFSBHPONXXAC-ZCFIWIBFSA-N 0 0 182.183 -0.954 10 30 ABEERN N/N=C/c1c(CO)cncc1CO 238551968 573877348 /nfs/dbraw/zinc/87/73/48/573877348.db2.gz FIJMZFMLCPFSFU-QDEBKDIKSA-N 0 0 181.195 -0.641 10 30 ABEERN NN=C(CO)c1cc[nH]n1 238551581 573877430 /nfs/dbraw/zinc/87/74/30/573877430.db2.gz VAXMGKLZARZGFZ-VMPITWQZSA-N 0 0 140.146 -0.935 10 30 ABEERN CC(=CN)C(N)=NC(N)=O 238165775 573877458 /nfs/dbraw/zinc/87/74/58/573877458.db2.gz IXDFCZMLMOYSCN-NSCUHMNNSA-N 0 0 142.162 -0.715 10 30 ABEERN C#CC(=O)N[C@H](C)COCCOC 308460208 573877611 /nfs/dbraw/zinc/87/76/11/573877611.db2.gz HCRZKSMMFVWRMD-MRVPVSSYSA-N 0 0 185.223 -0.213 10 30 ABEERN Cc1c[nH]c(=O)n1[C@@H](C#N)CC(N)=O 259624675 573877703 /nfs/dbraw/zinc/87/77/03/573877703.db2.gz HNNXZGAGDSREDR-ZCFIWIBFSA-N 0 0 194.194 -0.163 10 30 ABEERN CN(CC#N)C(=O)N[C@@H]1CCOC1 87312181 573877796 /nfs/dbraw/zinc/87/77/96/573877796.db2.gz QLTIJLPJSXJWFK-SSDOTTSWSA-N 0 0 183.211 -0.060 10 30 ABEERN Cn1cnc([C@](C)(O)C=O)n1 714766619 573877854 /nfs/dbraw/zinc/87/78/54/573877854.db2.gz UHYIKWWRUQTKKX-ZCFIWIBFSA-N 0 0 155.157 -0.779 10 30 ABEERN C#CC[C@H](COC)N1CC(=O)NC1=O 716317018 573877889 /nfs/dbraw/zinc/87/78/89/573877889.db2.gz AEFDZUZVGVBHMU-SSDOTTSWSA-N 0 0 196.206 -0.424 10 30 ABEERN CC(=O)ON(C(C)=O)C(N)=O 238175948 573879476 /nfs/dbraw/zinc/87/94/76/573879476.db2.gz UKOHQYDWZARVCK-UHFFFAOYSA-N 0 0 160.129 -0.608 10 30 ABEERN COC(=O)[C@@H]1CN([C@@H](C)C#N)CCO1 125354991 573879892 /nfs/dbraw/zinc/87/98/92/573879892.db2.gz ZURQKDHXYPVTBH-YUMQZZPRSA-N 0 0 198.222 -0.228 10 30 ABEERN C#CC[C@@H](COC)N1CC(=O)NC1=O 716317025 573880398 /nfs/dbraw/zinc/88/03/98/573880398.db2.gz AEFDZUZVGVBHMU-ZETCQYMHSA-N 0 0 196.206 -0.424 10 30 ABEERN O=C[C@@H]1CC[C@H](O)[C@@H](O)C1 101980940 573883944 /nfs/dbraw/zinc/88/39/44/573883944.db2.gz SKXZCWMNJNMECO-VQVTYTSYSA-N 0 0 144.170 -0.293 10 30 ABEERN CC1(C)OC[C@H]([C@@H](N)C#N)O1 238178696 573883529 /nfs/dbraw/zinc/88/35/29/573883529.db2.gz CFOMWCDZLOZIFY-NTSWFWBYSA-N 0 0 156.185 -0.011 10 30 ABEERN O=C[C@@H]1CC[C@H](O)[C@H](O)C1 101980932 573883542 /nfs/dbraw/zinc/88/35/42/573883542.db2.gz SKXZCWMNJNMECO-DSYKOEDSSA-N 0 0 144.170 -0.293 10 30 ABEERN C#C[C@H](OC(C)=O)[C@H]1CC(=O)N1 238177370 573883549 /nfs/dbraw/zinc/88/35/49/573883549.db2.gz BLIOVPQLQFHTKG-RQJHMYQMSA-N 0 0 167.164 -0.560 10 30 ABEERN O=S1(=O)CCC[C@H](C#CCO)C1 258172702 573883634 /nfs/dbraw/zinc/88/36/34/573883634.db2.gz LMUSCYJBVKGENO-QMMMGPOBSA-N 0 0 188.248 -0.193 10 30 ABEERN CC(C)C(=O)C(=O)CO 101998754 573885415 /nfs/dbraw/zinc/88/54/15/573885415.db2.gz ZGRXTABWJLQHQG-RXMQYKEDSA-N 0 0 130.143 -0.515 10 30 ABEERN N#C[C@]12C[C@@H]3C[C@H]1[C@@H](OC2=O)[C@@H]3O 144922815 573885917 /nfs/dbraw/zinc/88/59/17/573885917.db2.gz RUSHWJXCQGGLEB-AJDRIWCOSA-N 0 0 179.175 -0.178 10 30 ABEERN O=S1(=O)CCC[C@@H](C#CCO)C1 258172700 573885594 /nfs/dbraw/zinc/88/55/94/573885594.db2.gz LMUSCYJBVKGENO-MRVPVSSYSA-N 0 0 188.248 -0.193 10 30 ABEERN CC1(C)OC[C@H]([C@@H](O)[C@@H](O)C=O)O1 238179151 573885633 /nfs/dbraw/zinc/88/56/33/573885633.db2.gz ZIWXUCSTEZOPBB-XVMARJQXSA-N 0 0 190.195 -0.941 10 30 ABEERN CNC(=O)N(C)[C@@H](C)/C(N)=N/O 125377938 573885652 /nfs/dbraw/zinc/88/56/52/573885652.db2.gz HYIORXZAFAAVAS-BYPYZUCNSA-N 0 0 174.204 -0.608 10 30 ABEERN C#CCNS(=O)(=O)c1c[nH]c(C)n1 69949240 573885692 /nfs/dbraw/zinc/88/56/92/573885692.db2.gz CJHIRQGIOROIEO-UHFFFAOYSA-N 0 0 199.235 -0.370 10 30 ABEERN CCC[C@H](NC(=O)NC)/C(N)=N/O 125371680 573885703 /nfs/dbraw/zinc/88/57/03/573885703.db2.gz NNHBXXKFCXSUJR-YFKPBYRVSA-N 0 0 188.231 -0.170 10 30 ABEERN CNC(=O)N(C)[C@H](C)/C(N)=N/O 125378124 573885796 /nfs/dbraw/zinc/88/57/96/573885796.db2.gz HYIORXZAFAAVAS-SCSAIBSYSA-N 0 0 174.204 -0.608 10 30 ABEERN CNC(=O)NCC/C(N)=N/O 125380292 573889660 /nfs/dbraw/zinc/88/96/60/573889660.db2.gz NZFAELNIWZSCBU-UHFFFAOYSA-N 0 0 160.177 -0.948 10 30 ABEERN CNC(=O)NC[C@H](C)/C(N)=N/O 125380511 573889988 /nfs/dbraw/zinc/88/99/88/573889988.db2.gz YRGSCCZMDAQZKH-BYPYZUCNSA-N 0 0 174.204 -0.702 10 30 ABEERN C[C@@H](C#N)C(=O)NC1CC(O)C1 84444801 573893238 /nfs/dbraw/zinc/89/32/38/573893238.db2.gz FSQWBNVHOOPYCL-VTSJMVTISA-N 0 0 168.196 -0.214 10 30 ABEERN N#CCC(=O)NC1CC(O)C1 84444794 573893321 /nfs/dbraw/zinc/89/33/21/573893321.db2.gz OWIBBYSAIBWVLC-UHFFFAOYSA-N 0 0 154.169 -0.460 10 30 ABEERN N#CCNCC1CC(O)C1 84448729 573893348 /nfs/dbraw/zinc/89/33/48/573893348.db2.gz NPCJCRBLUJDIME-UHFFFAOYSA-N 0 0 140.186 -0.130 10 30 ABEERN [NH3+][C@@H](CS)C(=O)[S-] 102236997 573893699 /nfs/dbraw/zinc/89/36/99/573893699.db2.gz BUTXNGJCCCGNMV-REOHCLBHSA-N 0 0 137.229 -0.300 10 30 ABEERN N#C[C@@H]1C[C@H](C(N)=O)N2N=CC=C[C@@H]12 238563421 573895167 /nfs/dbraw/zinc/89/51/67/573895167.db2.gz SJGUWIFGBSDCCR-BIIVOSGPSA-N 0 0 190.206 -0.390 10 30 ABEERN 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/nfs/dbraw/zinc/23/04/62/767230462.db2.gz GEYNMZVTPRYWQL-XHNCKOQMSA-N 0 0 189.230 -0.062 10 30 ABEERN C=C[C@@H](O)CN1CC(=O)N[C@@H](C)C1 1253571285 767231014 /nfs/dbraw/zinc/23/10/14/767231014.db2.gz FOGLNYKRMRMVTG-JGVFFNPUSA-N 0 0 184.239 -0.646 10 30 ABEERN C=C[C@H](O)CN1CC(=O)N[C@@H](C)C1 1253571287 767233166 /nfs/dbraw/zinc/23/31/66/767233166.db2.gz FOGLNYKRMRMVTG-YUMQZZPRSA-N 0 0 184.239 -0.646 10 30 ABEERN C=C[C@@H](O)CN1CC(=O)N[C@H](C)C1 1253571284 767234071 /nfs/dbraw/zinc/23/40/71/767234071.db2.gz FOGLNYKRMRMVTG-HTQZYQBOSA-N 0 0 184.239 -0.646 10 30 ABEERN C=C[C@@H](O)CN1CCO[C@H](CO)C1 1253572266 767236296 /nfs/dbraw/zinc/23/62/96/767236296.db2.gz NNHBLIJFYDKMIX-BDAKNGLRSA-N 0 0 187.239 -0.774 10 30 ABEERN C=C[C@H](O)CN1CCO[C@H](CO)C1 1253572268 767236401 /nfs/dbraw/zinc/23/64/01/767236401.db2.gz NNHBLIJFYDKMIX-IUCAKERBSA-N 0 0 187.239 -0.774 10 30 ABEERN C=C[C@H](O)CN1CCO[C@@H](CO)C1 1253572267 767237477 /nfs/dbraw/zinc/23/74/77/767237477.db2.gz NNHBLIJFYDKMIX-DTWKUNHWSA-N 0 0 187.239 -0.774 10 30 ABEERN C=C[C@H](O)CNc1cn(C)nn1 1253572069 767237511 /nfs/dbraw/zinc/23/75/11/767237511.db2.gz KINQQVOQMOGNRR-LURJTMIESA-N 0 0 168.200 -0.226 10 30 ABEERN C=C[C@@H](O)CNc1cn(C)nn1 1253572070 767237828 /nfs/dbraw/zinc/23/78/28/767237828.db2.gz KINQQVOQMOGNRR-ZCFIWIBFSA-N 0 0 168.200 -0.226 10 30 ABEERN C=C[C@@H](O)CN1CCO[C@@H](CO)C1 1253572269 767239680 /nfs/dbraw/zinc/23/96/80/767239680.db2.gz NNHBLIJFYDKMIX-RKDXNWHRSA-N 0 0 187.239 -0.774 10 30 ABEERN C=C[C@@H](O)CN(C)CC#N 1253578489 767239993 /nfs/dbraw/zinc/23/99/93/767239993.db2.gz CEXRTTZLQGAUJB-SSDOTTSWSA-N 0 0 140.186 -0.011 10 30 ABEERN C=C[C@@H](O)CN1CC(NC(C)=O)C1 1253580668 767240104 /nfs/dbraw/zinc/24/01/04/767240104.db2.gz ZDURUSQPGNFKDB-SECBINFHSA-N 0 0 184.239 -0.646 10 30 ABEERN C=C[C@H](O)CN(C)CC#N 1253578490 767240165 /nfs/dbraw/zinc/24/01/65/767240165.db2.gz CEXRTTZLQGAUJB-ZETCQYMHSA-N 0 0 140.186 -0.011 10 30 ABEERN C=C[C@H](O)CN1CC(F)(CO)C1 1253574516 767240443 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C=C[C@@H](O)CN1CCOC[C@H]1C#N 1253584020 767245478 /nfs/dbraw/zinc/24/54/78/767245478.db2.gz COZJRPPIVNKWDJ-RKDXNWHRSA-N 0 0 182.223 -0.242 10 30 ABEERN C=C[C@H](O)CN1CCOC[C@@H]1C#N 1253584018 767245576 /nfs/dbraw/zinc/24/55/76/767245576.db2.gz COZJRPPIVNKWDJ-IUCAKERBSA-N 0 0 182.223 -0.242 10 30 ABEERN C=C[C@H](O)CN(C)CC(=O)OC 1253584847 767245841 /nfs/dbraw/zinc/24/58/41/767245841.db2.gz RAUSETKXSYAGCT-ZETCQYMHSA-N 0 0 173.212 -0.362 10 30 ABEERN C=C[C@@H](O)CN1CC(=O)NC[C@H]1C 1253585396 767245869 /nfs/dbraw/zinc/24/58/69/767245869.db2.gz XFZHKVDAWXNPEE-HTQZYQBOSA-N 0 0 184.239 -0.646 10 30 ABEERN C=C[C@@H](O)CN1CCO[C@@H](C#N)C1 1253584291 767246048 /nfs/dbraw/zinc/24/60/48/767246048.db2.gz FMFXZVSOUANQKJ-BDAKNGLRSA-N 0 0 182.223 -0.242 10 30 ABEERN C=C[C@H](O)CN1CCNC(=O)[C@H]1C 1253581767 767246093 /nfs/dbraw/zinc/24/60/93/767246093.db2.gz JWMBMCXBIQXJJI-SFYZADRCSA-N 0 0 184.239 -0.646 10 30 ABEERN C=C[C@H](O)CN1CCNC(=O)[C@@H]1C 1253581769 767246260 /nfs/dbraw/zinc/24/62/60/767246260.db2.gz JWMBMCXBIQXJJI-YUMQZZPRSA-N 0 0 184.239 -0.646 10 30 ABEERN C=C[C@@H](O)CN1CCNC(=O)[C@H]1C 1253581763 767246384 /nfs/dbraw/zinc/24/63/84/767246384.db2.gz JWMBMCXBIQXJJI-HTQZYQBOSA-N 0 0 184.239 -0.646 10 30 ABEERN C=C[C@@H](O)CN1CCO[C@H](C#N)C1 1253584295 767246409 /nfs/dbraw/zinc/24/64/09/767246409.db2.gz FMFXZVSOUANQKJ-RKDXNWHRSA-N 0 0 182.223 -0.242 10 30 ABEERN C=C[C@@H](O)CN1CCNC(=O)[C@@H]1C 1253581766 767247394 /nfs/dbraw/zinc/24/73/94/767247394.db2.gz JWMBMCXBIQXJJI-JGVFFNPUSA-N 0 0 184.239 -0.646 10 30 ABEERN C=C[C@H](O)CN1CCOC[C@H]1C#N 1253584014 767247445 /nfs/dbraw/zinc/24/74/45/767247445.db2.gz COZJRPPIVNKWDJ-BDAKNGLRSA-N 0 0 182.223 -0.242 10 30 ABEERN C=C[C@@H](O)CN(C)CC(=O)OC 1253584846 767247806 /nfs/dbraw/zinc/24/78/06/767247806.db2.gz RAUSETKXSYAGCT-SSDOTTSWSA-N 0 0 173.212 -0.362 10 30 ABEERN C=C[C@H](O)CN1CC(=O)NC[C@H]1C 1253585397 767247823 /nfs/dbraw/zinc/24/78/23/767247823.db2.gz XFZHKVDAWXNPEE-SFYZADRCSA-N 0 0 184.239 -0.646 10 30 ABEERN C=C[C@H](O)CN1CCO[C@H](C#N)C1 1253584293 767249142 /nfs/dbraw/zinc/24/91/42/767249142.db2.gz FMFXZVSOUANQKJ-DTWKUNHWSA-N 0 0 182.223 -0.242 10 30 ABEERN C=C[C@@H](O)CN1CCOC[C@@H]1C#N 1253584017 767249345 /nfs/dbraw/zinc/24/93/45/767249345.db2.gz COZJRPPIVNKWDJ-DTWKUNHWSA-N 0 0 182.223 -0.242 10 30 ABEERN C=C[C@H](O)CN1CCO[C@@H](C#N)C1 1253584294 767249959 /nfs/dbraw/zinc/24/99/59/767249959.db2.gz FMFXZVSOUANQKJ-IUCAKERBSA-N 0 0 182.223 -0.242 10 30 ABEERN C=C[C@@H](O)CNCC(=O)OC 1253597294 767251587 /nfs/dbraw/zinc/25/15/87/767251587.db2.gz DAHQLHLFFAKLKF-ZCFIWIBFSA-N 0 0 159.185 -0.704 10 30 ABEERN C=C[C@H](O)CNCC(=O)OC 1253597293 767252511 /nfs/dbraw/zinc/25/25/11/767252511.db2.gz DAHQLHLFFAKLKF-LURJTMIESA-N 0 0 159.185 -0.704 10 30 ABEERN C=C[C@@H](O)CN[C@@H](C)C(=O)OC 1253601846 767259308 /nfs/dbraw/zinc/25/93/08/767259308.db2.gz XVKCZOITRCSHID-NKWVEPMBSA-N 0 0 173.212 -0.316 10 30 ABEERN C=C[C@H](O)CN[C@@H](C)C(=O)OC 1253601845 767259908 /nfs/dbraw/zinc/25/99/08/767259908.db2.gz XVKCZOITRCSHID-BQBZGAKWSA-N 0 0 173.212 -0.316 10 30 ABEERN C=C[C@H](O)CNCC(=O)OCC 1253604736 767263669 /nfs/dbraw/zinc/26/36/69/767263669.db2.gz LOFOTCCCPDOSOW-ZETCQYMHSA-N 0 0 173.212 -0.314 10 30 ABEERN C=C[C@@H](O)CNCC(=O)OCC 1253604732 767265660 /nfs/dbraw/zinc/26/56/60/767265660.db2.gz LOFOTCCCPDOSOW-SSDOTTSWSA-N 0 0 173.212 -0.314 10 30 ABEERN S[C@H]1C[NH2+][C@@H](c2nnn[n-]2)C1 216419565 1426596040 /nfs/dbraw/zinc/59/60/40/1426596040.db2.gz ZTMBAVAITDEQBU-QWWZWVQMSA-N 0 0 171.229 -0.468 10 30 ABEERN C=C(C)C[C@@H](CO)[NH+]=c1nn[n-]n1C 883005692 1428000413 /nfs/dbraw/zinc/00/04/13/1428000413.db2.gz VOVOEJGRPCIYDZ-ZETCQYMHSA-N 0 0 197.242 -0.629 10 30 ABEERN C=C(C)C[C@H](CO)[NH+]=c1nn[n-]n1C 883005691 1428044367 /nfs/dbraw/zinc/04/43/67/1428044367.db2.gz VOVOEJGRPCIYDZ-SSDOTTSWSA-N 0 0 197.242 -0.629 10 30 ABEERN C=C1COC(=O)[C@@H]2[C@H]1C[C@@H](O)[C@H]2CO 70455025 560047735 /nfs/dbraw/zinc/04/77/35/560047735.db2.gz CVLSTHVYJPHTBI-JQCXWYLXSA-N 0 0 198.218 -0.295 10 30 biogenic,in-vitro ABEERN O=CC#CCO 1529487 560180932 /nfs/dbraw/zinc/18/09/32/560180932.db2.gz QAPQYLWHUDXNHY-UHFFFAOYSA-N 0 0 84.074 -0.819 10 30 in-vitro ABEERN C[N+]1(C)CC[C@@H](O)[C@H]1C(=O)[O-] 1531686 560181497 /nfs/dbraw/zinc/18/14/97/560181497.db2.gz DJMIFDZBCUUQJN-RITPCOANSA-O 0 0 160.193 -0.719 10 30 in-vitro ABEERN C[C@@H](O)[C@@H](O)CCC=O 3650603 560189277 /nfs/dbraw/zinc/18/92/77/560189277.db2.gz XXIHHRIZGBRENI-RITPCOANSA-N 0 0 132.159 -0.293 10 30 in-vitro ABEERN C/C=C/C#CC#CC#CC#C[C@@H](O)CO 4097595 560194844 /nfs/dbraw/zinc/19/48/44/560194844.db2.gz CZFQZIRMRQWYEB-YWVDXFKGSA-N 0 0 198.221 -0.071 10 30 biogenic,in-vitro ABEERN C[C@H](O)[C@H](O)[C@](C)(O)CC=O 6021125 560204456 /nfs/dbraw/zinc/20/44/56/560204456.db2.gz JYAQWANEOPJVEY-LYFYHCNISA-N 0 0 162.185 -0.932 10 30 in-vitro ABEERN CO[C@H](CC=O)[C@H](O)[C@@H](C)O 6036991 560204790 /nfs/dbraw/zinc/20/47/90/560204790.db2.gz GOYBREOSJSERKM-FSDSQADBSA-N 0 0 162.185 -0.668 10 30 in-vitro ABEERN CO[P@@](=O)([O-])OCCNC(N)=[NH2+] 6483376 560205723 /nfs/dbraw/zinc/20/57/23/560205723.db2.gz PTALSLHNZQRENZ-UHFFFAOYSA-N 0 0 197.131 -0.977 10 30 in-vitro ABEERN C[N+]1(C)CC[C@H](O)[C@H]1C(=O)[O-] 6519787 560205971 /nfs/dbraw/zinc/20/59/71/560205971.db2.gz DJMIFDZBCUUQJN-WDSKDSINSA-O 0 0 160.193 -0.719 10 30 in-vitro ABEERN C=C(C(=O)OC)[C@@H](O)CO 13334817 560214473 /nfs/dbraw/zinc/21/44/73/560214473.db2.gz OAVZGKBBHXFFGL-YFKPBYRVSA-N 0 0 146.142 -0.931 10 30 biogenic,in-vitro ABEERN CO[C@@H](C[C@@H](C)O)[C@@H](O)C=O 13548574 560219669 /nfs/dbraw/zinc/21/96/69/560219669.db2.gz NFQHDCDVJNGLLP-VQVTYTSYSA-N 0 0 162.185 -0.668 10 30 in-vitro ABEERN C[C@H](C=O)[C@H]([NH3+])C(=O)[O-] 13548478 560219685 /nfs/dbraw/zinc/21/96/85/560219685.db2.gz JHWQDNUTTOUUKV-DMTCNVIQSA-N 0 0 131.131 -0.767 10 30 in-vitro ABEERN C=CC[C@H]([NH3+])C(=O)Nc1nn[n-]n1 709775808 1429931801 /nfs/dbraw/zinc/93/18/01/1429931801.db2.gz DWWIJJMHNGDGQO-BYPYZUCNSA-N 0 0 182.187 -0.958 10 30 ABEERN C=CCC[C@H]([NH3+])C(=O)Nc1nn[n-]n1 709945776 1429957114 /nfs/dbraw/zinc/95/71/14/1429957114.db2.gz MVDCVLPBSPSFBF-YFKPBYRVSA-N 0 0 196.214 -0.568 10 30 ABEERN CCOC(=O)[C@@H](C#N)NC(=O)C1CC1 34116069 1169069401 /nfs/dbraw/zinc/06/94/01/1169069401.db2.gz ZMOKARFJGXJYDN-SSDOTTSWSA-N 0 0 196.206 -0.032 10 30 ABEERN CCOC(=O)[C@H](C#N)NC(=O)C1CC1 34116070 1169070638 /nfs/dbraw/zinc/07/06/38/1169070638.db2.gz ZMOKARFJGXJYDN-ZETCQYMHSA-N 0 0 196.206 -0.032 10 30 ABEERN C[C@H](C(=O)NO)N(C)C 39077942 1169082158 /nfs/dbraw/zinc/08/21/58/1169082158.db2.gz RHTZVCSESVRIPP-SCSAIBSYSA-N 0 0 132.163 -0.558 10 30 ABEERN CCOC(=O)[C@@H](C#N)NC(=O)CC 38523444 1169083189 /nfs/dbraw/zinc/08/31/89/1169083189.db2.gz NCGATHCFRNRSGP-ZCFIWIBFSA-N 0 0 184.195 -0.032 10 30 ABEERN CCOC(=O)[C@H](C#N)NC(=O)CC 38523443 1169083727 /nfs/dbraw/zinc/08/37/27/1169083727.db2.gz NCGATHCFRNRSGP-LURJTMIESA-N 0 0 184.195 -0.032 10 30 ABEERN CCOC(=O)C(=O)N(C)CC#N 39384807 1169085971 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-0.496 10 30 ABEERN CC#CC(=O)N(C)C[C@@H](O)COC 234710521 571905087 /nfs/dbraw/zinc/90/50/87/571905087.db2.gz IOASLXWZRRMERJ-MRVPVSSYSA-N 0 0 185.223 -0.525 10 30 ABEERN C#CCC(=O)NC[C@H](O)COC 234708780 571905171 /nfs/dbraw/zinc/90/51/71/571905171.db2.gz XOAZMWWVXNMWAR-ZETCQYMHSA-N 0 0 171.196 -0.867 10 30 ABEERN CNC(=O)N1CCN([C@H](C)C#N)CC1 125187919 571905331 /nfs/dbraw/zinc/90/53/31/571905331.db2.gz NQUKMFCCPVWZPP-MRVPVSSYSA-N 0 0 196.254 -0.145 10 30 ABEERN CN1CC(=O)N(C)[C@H](S)C1=O 39113931 571905419 /nfs/dbraw/zinc/90/54/19/571905419.db2.gz SHXMLKMDCRDKSD-ZCFIWIBFSA-N 0 0 174.225 -0.827 10 30 ABEERN COC[C@H](O)CNC(=O)CCS 234716790 571905496 /nfs/dbraw/zinc/90/54/96/571905496.db2.gz OQDQHSUZNQSJOK-ZCFIWIBFSA-N 0 0 193.268 -0.570 10 30 ABEERN C=C(C[NH2+]C[C@H](O)COC)C(=O)[O-] 234715513 571905588 /nfs/dbraw/zinc/90/55/88/571905588.db2.gz KVCCSJFOTJBFQS-ZETCQYMHSA-N 0 0 189.211 -0.776 10 30 ABEERN COC[C@@H](O)CNC(=O)[C@H](C)S 234710940 571905601 /nfs/dbraw/zinc/90/56/01/571905601.db2.gz ILCVRUTUJYZREP-WDSKDSINSA-N 0 0 193.268 -0.572 10 30 ABEERN C=C[C@H]([NH2+]C[C@H](C)CO)C(=O)[O-] 300767760 571905643 /nfs/dbraw/zinc/90/56/43/571905643.db2.gz AFNCFUURVKJVNZ-BQBZGAKWSA-N 0 0 173.212 -0.156 10 30 ABEERN C#CC[C@@H](C)[NH2+]C[C@H](O)CC(=O)[O-] 235435658 571905720 /nfs/dbraw/zinc/90/57/20/571905720.db2.gz JYVHRMRVKJQXSI-HTQZYQBOSA-N 0 0 185.223 -0.177 10 30 ABEERN COC[C@H](O)CNC(=O)[C@@H](C)S 234717510 571905972 /nfs/dbraw/zinc/90/59/72/571905972.db2.gz ILCVRUTUJYZREP-PHDIDXHHSA-N 0 0 193.268 -0.572 10 30 ABEERN CN1CC(=O)N(C)[C@@H](S)C1=O 39113932 571906004 /nfs/dbraw/zinc/90/60/04/571906004.db2.gz SHXMLKMDCRDKSD-LURJTMIESA-N 0 0 174.225 -0.827 10 30 ABEERN C#CCNC(=C[N+](=O)[O-])NC 687728358 571906043 /nfs/dbraw/zinc/90/60/43/571906043.db2.gz IZOWEMLTPJOCBO-AATRIKPKSA-N 0 0 155.157 -0.496 10 30 ABEERN N#C[C@@](Cl)(C(N)=O)[N+](=O)[O-] 687728477 571906059 /nfs/dbraw/zinc/90/60/59/571906059.db2.gz GJQXYIWJUBKBLW-VKHMYHEASA-N 0 0 163.520 -0.793 10 30 ABEERN N#C[C@](Cl)(C(N)=O)[N+](=O)[O-] 687728476 571906063 /nfs/dbraw/zinc/90/60/63/571906063.db2.gz GJQXYIWJUBKBLW-GSVOUGTGSA-N 0 0 163.520 -0.793 10 30 ABEERN C#CCCC(=O)N(C)C[C@H](O)COC 234716872 571906276 /nfs/dbraw/zinc/90/62/76/571906276.db2.gz KRPLAAHARGXMDO-VIFPVBQESA-N 0 0 199.250 -0.135 10 30 ABEERN C=C[C@@H]([NH2+]C[C@H](C)CO)C(=O)[O-] 300767762 571906440 /nfs/dbraw/zinc/90/64/40/571906440.db2.gz AFNCFUURVKJVNZ-NKWVEPMBSA-N 0 0 173.212 -0.156 10 30 ABEERN CNC(=O)C[S@](=O)C[C@@H](C)C#N 300767847 571906452 /nfs/dbraw/zinc/90/64/52/571906452.db2.gz PCVNFTDBVQWKHR-PWCHPLFNSA-N 0 0 188.252 -0.359 10 30 ABEERN CCOC(=O)C#CC=O 36447756 571906558 /nfs/dbraw/zinc/90/65/58/571906558.db2.gz IPBDRTBXRVBLJG-UHFFFAOYSA-N 0 0 126.111 -0.248 10 30 ABEERN C#CC[C@@H](C)[NH2+]C[C@@H](O)CC(=O)[O-] 235435099 571906560 /nfs/dbraw/zinc/90/65/60/571906560.db2.gz JYVHRMRVKJQXSI-SFYZADRCSA-N 0 0 185.223 -0.177 10 30 ABEERN C=C[C@H]([NH2+]C[C@@H](C)CO)C(=O)[O-] 300767767 571906874 /nfs/dbraw/zinc/90/68/74/571906874.db2.gz AFNCFUURVKJVNZ-RQJHMYQMSA-N 0 0 173.212 -0.156 10 30 ABEERN CNC(=O)C[S@@](=O)C[C@H](C)C#N 300767844 571906942 /nfs/dbraw/zinc/90/69/42/571906942.db2.gz PCVNFTDBVQWKHR-INWYIAFRSA-N 0 0 188.252 -0.359 10 30 ABEERN C=C(CO)C(=O)N(C)C 36471283 571907168 /nfs/dbraw/zinc/90/71/68/571907168.db2.gz HIZROEXCAXJYBK-UHFFFAOYSA-N 0 0 129.159 -0.377 10 30 ABEERN C=C[C@@H]([NH2+]C[C@@H](C)CO)C(=O)[O-] 300767765 571907202 /nfs/dbraw/zinc/90/72/02/571907202.db2.gz AFNCFUURVKJVNZ-RNFRBKRXSA-N 0 0 173.212 -0.156 10 30 ABEERN CN(C)c1nccc(C=NN)n1 379326207 571907245 /nfs/dbraw/zinc/90/72/45/571907245.db2.gz GTYHQAZLOOJNLB-UHFFFAOYSA-N 0 0 165.200 -0.165 10 30 ABEERN CNC(=O)C[S@@](=O)C[C@@H](C)C#N 300767850 571907384 /nfs/dbraw/zinc/90/73/84/571907384.db2.gz PCVNFTDBVQWKHR-QTTZVWFDSA-N 0 0 188.252 -0.359 10 30 ABEERN COC(CC#CCO)OC 36404062 571907442 /nfs/dbraw/zinc/90/74/42/571907442.db2.gz MWZODJFDDQYSKG-UHFFFAOYSA-N 0 0 144.170 -0.009 10 30 ABEERN C=C(C[NH2+][C@H](C)CCO)C(=O)[O-] 235447446 571907596 /nfs/dbraw/zinc/90/75/96/571907596.db2.gz LNQHISSFZSWSSJ-SSDOTTSWSA-N 0 0 173.212 -0.012 10 30 ABEERN C=C[C@H]([NH2+]CCn1ccnn1)C(=O)[O-] 300769814 571908760 /nfs/dbraw/zinc/90/87/60/571908760.db2.gz AQAGTGGVXCFCIC-ZETCQYMHSA-N 0 0 196.210 -0.493 10 30 ABEERN C=C[C@@H]([NH2+]CCn1ccnn1)C(=O)[O-] 300769812 571907962 /nfs/dbraw/zinc/90/79/62/571907962.db2.gz AQAGTGGVXCFCIC-SSDOTTSWSA-N 0 0 196.210 -0.493 10 30 ABEERN C=C1OCCC(=O)C1C(N)=O 39202729 571908029 /nfs/dbraw/zinc/90/80/29/571908029.db2.gz NPUYUYQKGVMJNA-UHFFFAOYSA-N 0 0 155.153 -0.265 10 30 ABEERN CN(C)c1ccc(C#CCO)nn1 36458998 571908162 /nfs/dbraw/zinc/90/81/62/571908162.db2.gz KTODJZHXMVRRDO-UHFFFAOYSA-N 0 0 177.207 -0.114 10 30 ABEERN C#CC[C@@H](C)NCc1nnn(C)n1 235437737 571908963 /nfs/dbraw/zinc/90/89/63/571908963.db2.gz HTSIVVRGLGTBON-SSDOTTSWSA-N 0 0 179.227 -0.289 10 30 ABEERN C=C(C)[C@@H](CO)[C@@H](O)[C@H](C)O 36455816 571909044 /nfs/dbraw/zinc/90/90/44/571909044.db2.gz BQCLXLJQFGUVOX-RNJXMRFFSA-N 0 0 160.213 -0.087 10 30 ABEERN C=C[C@H]([NH2+]CCc1ncon1)C(=O)[O-] 300769948 571910126 /nfs/dbraw/zinc/91/01/26/571910126.db2.gz ATAMRENEANFRPZ-LURJTMIESA-N 0 0 197.194 -0.159 10 30 ABEERN C=C(C[NH2+]C[C@H](C)CO)C(=O)[O-] 235451409 571911692 /nfs/dbraw/zinc/91/16/92/571911692.db2.gz CUTFCNBVAVIMQD-LURJTMIESA-N 0 0 173.212 -0.155 10 30 ABEERN CC1=CC(=O)CS(=O)(=O)N1C 39234258 571911901 /nfs/dbraw/zinc/91/19/01/571911901.db2.gz DEZLRCMKGCEEMS-UHFFFAOYSA-N 0 0 175.209 -0.266 10 30 ABEERN C#CCn1c(=O)cc(N)n(CC)c1=O 117602828 571912019 /nfs/dbraw/zinc/91/20/19/571912019.db2.gz ATYWEYAFZVJITB-UHFFFAOYSA-N 0 0 193.206 -0.755 10 30 ABEERN C[C@]([NH3+])(CC#N)C(=O)[O-] 39072741 571912264 /nfs/dbraw/zinc/91/22/64/571912264.db2.gz GNYMCUDNTVWKPR-YFKPBYRVSA-N 0 0 128.131 -0.298 10 30 ABEERN C[C@@]([NH3+])(CC#N)C(=O)[O-] 39072712 571912474 /nfs/dbraw/zinc/91/24/74/571912474.db2.gz GNYMCUDNTVWKPR-RXMQYKEDSA-N 0 0 128.131 -0.298 10 30 ABEERN C#C[C@H](C)[NH2+][C@H](COC)C(=O)[O-] 234730453 571913027 /nfs/dbraw/zinc/91/30/27/571913027.db2.gz RECGTXRENAQDKG-NKWVEPMBSA-N 0 0 171.196 -0.303 10 30 ABEERN C[C@@]([NH3+])(S)C(=O)[O-] 39072738 571913161 /nfs/dbraw/zinc/91/31/61/571913161.db2.gz KQBWMNSIGFMUBH-GSVOUGTGSA-N 0 0 121.161 -0.324 10 30 ABEERN CCN1C=CC(=O)CS1(=O)=O 39234257 571913259 /nfs/dbraw/zinc/91/32/59/571913259.db2.gz NKQMCUCHJTYTON-UHFFFAOYSA-N 0 0 175.209 -0.266 10 30 ABEERN C[C@H]([NH2+]CCS)C(=O)[O-] 39072898 571913481 /nfs/dbraw/zinc/91/34/81/571913481.db2.gz QZQVQJZBWDIQCP-BYPYZUCNSA-N 0 0 149.215 -0.021 10 30 ABEERN N#CCN[C@@H](N)C(=O)C=CN=N 687678647 571913648 /nfs/dbraw/zinc/91/36/48/571913648.db2.gz FTBYUONRZHZEDP-MZVYBRLDSA-N 0 0 167.172 -0.502 10 30 ABEERN CNC(=S)N(C)CC#N 39248594 571914472 /nfs/dbraw/zinc/91/44/72/571914472.db2.gz OPJJIKVDHNAUMN-UHFFFAOYSA-N 0 0 143.215 -0.054 10 30 ABEERN CN/N=C(\C)C(=O)OC 39244667 571914903 /nfs/dbraw/zinc/91/49/03/571914903.db2.gz RIQOCZFRRISWTH-QPJJXVBHSA-N 0 0 130.147 -0.245 10 30 ABEERN CC(C)NC(=O)C[S@@](=O)CC#N 300772905 571916027 /nfs/dbraw/zinc/91/60/27/571916027.db2.gz RCBSUIRGODTNNK-LBPRGKRZSA-N 0 0 188.252 -0.217 10 30 ABEERN N#CCN[C@H](N)C(=O)C=CN=N 687678648 571915286 /nfs/dbraw/zinc/91/52/86/571915286.db2.gz FTBYUONRZHZEDP-PVBGZVSESA-N 0 0 167.172 -0.502 10 30 ABEERN CC#CC[NH2+][C@@H](COC)C(=O)[O-] 234732440 571915896 /nfs/dbraw/zinc/91/58/96/571915896.db2.gz SXXLWEWYPLWYPL-ZETCQYMHSA-N 0 0 171.196 -0.301 10 30 ABEERN C=CC[C@@H](O)[C@@H](O)[C@H](O)C=C 215795152 571916360 /nfs/dbraw/zinc/91/63/60/571916360.db2.gz JTIQPVICYHSNQW-PRJMDXOYSA-N 0 0 158.197 -0.169 10 30 ABEERN C[C@@H](C=O)CCc1nnn(C)n1 235456260 571917637 /nfs/dbraw/zinc/91/76/37/571917637.db2.gz NSJQBVBYZWYNAP-ZCFIWIBFSA-N 0 0 168.200 -0.022 10 30 ABEERN COC(=O)C(C#N)C(=O)OC 39260095 571917729 /nfs/dbraw/zinc/91/77/29/571917729.db2.gz OEUKKITXZCGHCX-UHFFFAOYSA-N 0 0 157.125 -0.528 10 30 ABEERN N#Cc1nccnc1-n1cnnn1 216095368 571918232 /nfs/dbraw/zinc/91/82/32/571918232.db2.gz RHGDDTHRDULSHR-UHFFFAOYSA-N 0 0 173.139 -0.676 10 30 ABEERN CN1CCC(=O)C2=C1COC2=O 139350747 571918395 /nfs/dbraw/zinc/91/83/95/571918395.db2.gz OFURGSHPEHBJRM-UHFFFAOYSA-N 0 0 167.164 -0.298 10 30 ABEERN CC(=O)ONC(=N)c1nccnc1N 39268614 571918629 /nfs/dbraw/zinc/91/86/29/571918629.db2.gz WYBBMMAWWIPODU-UHFFFAOYSA-N 0 0 195.182 -0.758 10 30 ABEERN CC(NO)=C1C(=O)COC1=O 39277823 571918767 /nfs/dbraw/zinc/91/87/67/571918767.db2.gz LLKXTBAPUCGPAH-HYXAFXHYSA-N 0 0 157.125 -0.635 10 30 ABEERN CCNC(=O)C[S@](=O)[C@@H](C)C#N 300776226 571918825 /nfs/dbraw/zinc/91/88/25/571918825.db2.gz SOVOPUNPPYQJQB-QTTZVWFDSA-N 0 0 188.252 -0.217 10 30 ABEERN CN(C)OS(C)(=O)=O 39267849 571918913 /nfs/dbraw/zinc/91/89/13/571918913.db2.gz UIANJNAHYLTTOQ-UHFFFAOYSA-N 0 0 139.176 -0.561 10 30 ABEERN CCN[C@@H](C#N)CSCC(N)=O 300774883 571919187 /nfs/dbraw/zinc/91/91/87/571919187.db2.gz RZNKNEKELGWAJU-LURJTMIESA-N 0 0 187.268 -0.293 10 30 ABEERN CCNC(=O)C[S@](=O)[C@H](C)C#N 300776223 571919207 /nfs/dbraw/zinc/91/92/07/571919207.db2.gz SOVOPUNPPYQJQB-INWYIAFRSA-N 0 0 188.252 -0.217 10 30 ABEERN C[N@H+](CCCO)CC/C(N)=N/O 300774889 571919477 /nfs/dbraw/zinc/91/94/77/571919477.db2.gz RZPBYUCIASXKFD-UHFFFAOYSA-N 0 0 175.232 -0.563 10 30 ABEERN CC(C)=NNC(=S)NN 39274841 571919732 /nfs/dbraw/zinc/91/97/32/571919732.db2.gz LUIAJPVPVCDFOC-UHFFFAOYSA-N 0 0 146.219 -0.280 10 30 ABEERN O=c1[nH]c2ccccc2cc1[N+](=O)[O-] 139467753 571919758 /nfs/dbraw/zinc/91/97/58/571919758.db2.gz LUASIDGCYRWNCM-MRVPVSSYSA-N 0 0 190.158 -0.728 10 30 ABEERN CCNC(=O)C[S@@](=O)[C@H](C)C#N 300776228 571920017 /nfs/dbraw/zinc/92/00/17/571920017.db2.gz SOVOPUNPPYQJQB-SREIQFSDSA-N 0 0 188.252 -0.217 10 30 ABEERN CC(C)NC(=S)[C@H](C#N)C(N)=O 139453390 571920147 /nfs/dbraw/zinc/92/01/47/571920147.db2.gz TZEFECVUIWZSOC-RXMQYKEDSA-N 0 0 185.252 -0.063 10 30 ABEERN CC(NO)=C1C(=O)O[C@@H](C)C1=O 39277825 571920182 /nfs/dbraw/zinc/92/01/82/571920182.db2.gz RFAGHCFXDGSQTP-BNWFAOCJSA-N 0 0 171.152 -0.246 10 30 ABEERN C#CCC[NH2+][C@@H](COC)C(=O)[O-] 234737072 571920194 /nfs/dbraw/zinc/92/01/94/571920194.db2.gz URMZALFLLHYOHB-ZETCQYMHSA-N 0 0 171.196 -0.301 10 30 ABEERN CNC(=S)[C@@H](C#N)C(=O)N(C)C 139433602 571920463 /nfs/dbraw/zinc/92/04/63/571920463.db2.gz GAFGXSCIJDIVFJ-RXMQYKEDSA-N 0 0 185.252 -0.239 10 30 ABEERN C#CCN1COCNC1=N[N+](=O)[O-] 113797322 571920581 /nfs/dbraw/zinc/92/05/81/571920581.db2.gz VWBIFNCSJWICCU-UHFFFAOYSA-N 0 0 184.155 -0.996 10 30 ABEERN CCNC(=O)CSC/C(N)=N/O 300776964 571920732 /nfs/dbraw/zinc/92/07/32/571920732.db2.gz SSTDIFBABCUMEL-UHFFFAOYSA-N 0 0 191.256 -0.398 10 30 ABEERN CC(C)NC(=S)[C@@H](C#N)C(N)=O 139453263 571920979 /nfs/dbraw/zinc/92/09/79/571920979.db2.gz TZEFECVUIWZSOC-YFKPBYRVSA-N 0 0 185.252 -0.063 10 30 ABEERN CNC(=O)C[S@](=O)[C@@H](C)CC#N 300777818 571921616 /nfs/dbraw/zinc/92/16/16/571921616.db2.gz TWMZXQXSHOPBEJ-QTTZVWFDSA-N 0 0 188.252 -0.217 10 30 ABEERN CN=C(NC#N)n1cccn1 39340407 571921747 /nfs/dbraw/zinc/92/17/47/571921747.db2.gz KSPDMRADHHMKEY-UHFFFAOYSA-N 0 0 149.157 -0.212 10 30 ABEERN C=C(C[NH2+][C@H](C)CO)C(=O)[O-] 235489974 571922243 /nfs/dbraw/zinc/92/22/43/571922243.db2.gz KXABKCSMFHBFDL-ZCFIWIBFSA-N 0 0 159.185 -0.402 10 30 ABEERN CCOC(=O)C(=N)N(O)C(C)C 687808090 571923591 /nfs/dbraw/zinc/92/35/91/571923591.db2.gz PGUCGWZNSNHXHF-TWGQIWQCSA-N 0 0 174.200 -0.175 10 30 ABEERN CNC(=O)C[S@@](=O)[C@@H](C)CC#N 300777817 571923900 /nfs/dbraw/zinc/92/39/00/571923900.db2.gz TWMZXQXSHOPBEJ-PWCHPLFNSA-N 0 0 188.252 -0.217 10 30 ABEERN CCOC(=O)C(=N)N(O)C(C)C 687808089 571924172 /nfs/dbraw/zinc/92/41/72/571924172.db2.gz PGUCGWZNSNHXHF-RMKNXTFCSA-N 0 0 174.200 -0.175 10 30 ABEERN CCC=CN=NC(=N[N+](=O)[O-])NC 687808336 571924583 /nfs/dbraw/zinc/92/45/83/571924583.db2.gz RUBHBJZAUBCWDR-JOQXGHDDSA-N 0 0 185.187 -0.095 10 30 ABEERN CC(C)=NNS(C)(=O)=O 39365682 571924845 /nfs/dbraw/zinc/92/48/45/571924845.db2.gz OUDVXLQTVWEUSS-UHFFFAOYSA-N 0 0 150.203 -0.069 10 30 ABEERN C#C[C@@H](C)[NH2+][C@H](COC)C(=O)[O-] 234742513 571924964 /nfs/dbraw/zinc/92/49/64/571924964.db2.gz RECGTXRENAQDKG-RNFRBKRXSA-N 0 0 171.196 -0.303 10 30 ABEERN CC1=NC(=N)NC1=NO 39369544 571925067 /nfs/dbraw/zinc/92/50/67/571925067.db2.gz MRQODLUXOPIYNK-UHFFFAOYSA-N 0 0 126.119 -0.437 10 30 ABEERN CCCNC(=[NH2+])S(=O)(=O)[O-] 196142250 571925124 /nfs/dbraw/zinc/92/51/24/571925124.db2.gz KLOBJTZSZQPFDV-UHFFFAOYSA-N 0 0 166.202 -0.401 10 30 ABEERN CC(C)NC(=O)CS(O)=CC=O 300782209 571925237 /nfs/dbraw/zinc/92/52/37/571925237.db2.gz VHPLVVACHQTFIW-GFCCVEGCSA-N 0 0 191.252 -0.541 10 30 ABEERN CN(C)C(=O)CSC/C(N)=N/O 300783930 571925296 /nfs/dbraw/zinc/92/52/96/571925296.db2.gz VWAJYFLEYPLNLY-UHFFFAOYSA-N 0 0 191.256 -0.446 10 30 ABEERN NC(=[NH2+])NC1CCC(C(=O)[O-])CC1 39386709 571926653 /nfs/dbraw/zinc/92/66/53/571926653.db2.gz HKNFSQIYNOWVFO-UHFFFAOYSA-N 0 0 185.227 -0.097 10 30 ABEERN CNNC=C1C(=O)CCC1=O 39386655 571926095 /nfs/dbraw/zinc/92/60/95/571926095.db2.gz VBLAFKAGXLWEQF-UHFFFAOYSA-N 0 0 154.169 -0.474 10 30 ABEERN CN(CCO)c1ccc(N)c(C#N)n1 234269741 571926129 /nfs/dbraw/zinc/92/61/29/571926129.db2.gz ORGGTUKRFOLHGS-UHFFFAOYSA-N 0 0 192.222 -0.036 10 30 ABEERN CCO/N=C(\C#N)C(N)=O 39386392 571926254 /nfs/dbraw/zinc/92/62/54/571926254.db2.gz MGOXSPSQGVEAGD-XBXARRHUSA-N 0 0 141.130 -0.612 10 30 ABEERN O=C1CCC(=O)C1=CNO 39406817 571926337 /nfs/dbraw/zinc/92/63/37/571926337.db2.gz XIBULCKRIRUGNA-UHFFFAOYSA-N 0 0 141.126 -0.219 10 30 ABEERN CC(C)NC(=O)CS(O)=CC=O 300782212 571926552 /nfs/dbraw/zinc/92/65/52/571926552.db2.gz VHPLVVACHQTFIW-LBPRGKRZSA-N 0 0 191.252 -0.541 10 30 ABEERN O=C[C@H]1COCO1 39403266 571927234 /nfs/dbraw/zinc/92/72/34/571927234.db2.gz DAFLOHLGKOOTKU-BYPYZUCNSA-N 0 0 102.089 -0.442 10 30 ABEERN CCNC(=O)C[S@](=O)CCC#N 300793855 571927476 /nfs/dbraw/zinc/92/74/76/571927476.db2.gz ZEVHOGUSORCTEK-GFCCVEGCSA-N 0 0 188.252 -0.215 10 30 ABEERN CO/N=C(\C#N)c1nsc(N)n1 39386419 571927483 /nfs/dbraw/zinc/92/74/83/571927483.db2.gz QUDFYUOLFVZVQB-YCRREMRBSA-N 0 0 183.196 -0.006 10 30 ABEERN CCOC(=O)N=C(N)NC#N 39402180 571927504 /nfs/dbraw/zinc/92/75/04/571927504.db2.gz LUPKFGPEBRKPGP-UHFFFAOYSA-N 0 0 156.145 -0.472 10 30 ABEERN CCNC(=O)C[S@](=O)C[C@H]1CO1 300790867 571928244 /nfs/dbraw/zinc/92/82/44/571928244.db2.gz YAYDJDNCUBNJRX-SREIQFSDSA-N 0 0 191.252 -0.730 10 30 ABEERN CNC(=O)N=C(N)OC 39427939 571928502 /nfs/dbraw/zinc/92/85/02/571928502.db2.gz CUCVQFWSQZPLSB-UHFFFAOYSA-N 0 0 131.135 -0.713 10 30 ABEERN CCNC(=O)C[S@@](=O)C[C@@H]1CO1 300790866 571928905 /nfs/dbraw/zinc/92/89/05/571928905.db2.gz YAYDJDNCUBNJRX-QTTZVWFDSA-N 0 0 191.252 -0.730 10 30 ABEERN CCOCc1c[n+]([O-])c(N)c(C#N)n1 687808531 571929361 /nfs/dbraw/zinc/92/93/61/571929361.db2.gz SFKOZWFMGSMRLY-UHFFFAOYSA-N 0 0 194.194 -0.295 10 30 ABEERN C[C@@H]1C[C@H](NC(N=N)NC2CC2)CO1 401332818 571929380 /nfs/dbraw/zinc/92/93/80/571929380.db2.gz CYQMFIRXZKCEFW-SVRRBLITSA-N 0 0 198.270 -0.265 10 30 ABEERN COC(=O)C=C1NC[C@@H](C#N)OC1=O 687681833 571929393 /nfs/dbraw/zinc/92/93/93/571929393.db2.gz ZEVHYPZZZHZNMH-OVPLYUBASA-N 0 0 196.162 -0.918 10 30 ABEERN CCNC(=O)C[S@@](=O)CCC#N 300793858 571929509 /nfs/dbraw/zinc/92/95/09/571929509.db2.gz ZEVHOGUSORCTEK-LBPRGKRZSA-N 0 0 188.252 -0.215 10 30 ABEERN CNC(=NS(C)(=O)=O)SC 39434545 571929922 /nfs/dbraw/zinc/92/99/22/571929922.db2.gz JNWIAYJQCFJWJP-UHFFFAOYSA-N 0 0 182.270 -0.116 10 30 ABEERN C[C@H](O)/C=N/O 39424876 571929973 /nfs/dbraw/zinc/92/99/73/571929973.db2.gz QTHGENZSQCEUIG-XSFZZCNPSA-N 0 0 89.094 -0.173 10 30 ABEERN CCNC(=O)C[S@@](=O)C[C@H]1CO1 300790862 571929988 /nfs/dbraw/zinc/92/99/88/571929988.db2.gz YAYDJDNCUBNJRX-INWYIAFRSA-N 0 0 191.252 -0.730 10 30 ABEERN COC(=O)C=C1NC[C@H](C#N)OC1=O 687681832 571930417 /nfs/dbraw/zinc/93/04/17/571930417.db2.gz ZEVHYPZZZHZNMH-KDXUVAGDSA-N 0 0 196.162 -0.918 10 30 ABEERN COC(=O)[C@H]1C[C@@H](S)CN1 196158550 571930508 /nfs/dbraw/zinc/93/05/08/571930508.db2.gz LDAXEFKQVFCZJY-RFZPGFLSSA-N 0 0 161.226 -0.180 10 30 ABEERN C#C[C@@](O)(CC)CO 39436765 571930530 /nfs/dbraw/zinc/93/05/30/571930530.db2.gz ZXFOHAJKDOBUPH-ZCFIWIBFSA-N 0 0 114.144 -0.247 10 30 ABEERN Cn1ccc(C=NNC(N)=S)n1 394778378 571930553 /nfs/dbraw/zinc/93/05/53/571930553.db2.gz GEUBAEVWWCEQEH-UHFFFAOYSA-N 0 0 183.240 -0.413 10 30 ABEERN C[C@@H](O)/C=N/O 39424877 571931045 /nfs/dbraw/zinc/93/10/45/571931045.db2.gz QTHGENZSQCEUIG-JMDWNSIRSA-N 0 0 89.094 -0.173 10 30 ABEERN COC(=O)C1CC(=NOCCO)C1 687731051 571931609 /nfs/dbraw/zinc/93/16/09/571931609.db2.gz FTXQPCXJRLWVHU-UHFFFAOYSA-N 0 0 187.195 -0.066 10 30 ABEERN O=C(NCCS)c1ccc(=O)[nH]n1 170206611 571931793 /nfs/dbraw/zinc/93/17/93/571931793.db2.gz LINDJTVSSFSSHE-UHFFFAOYSA-N 0 0 199.235 -0.571 10 30 ABEERN CC(C)(/C=N/O)NN 39590817 571932297 /nfs/dbraw/zinc/93/22/97/571932297.db2.gz BLOATBNUCHJQEM-ZZXKWVIFSA-N 0 0 117.152 -0.312 10 30 ABEERN C[NH2+]CC=O 39596966 571933220 /nfs/dbraw/zinc/93/32/20/571933220.db2.gz KZMQZFPRPILIHO-UHFFFAOYSA-N 0 0 73.095 -0.595 10 30 ABEERN C[C@H](CC(N)=O)NC(=O)CCS 235495014 571933483 /nfs/dbraw/zinc/93/34/83/571933483.db2.gz QILYSOVAVDGNQV-RXMQYKEDSA-N 0 0 190.268 -0.314 10 30 ABEERN C=C(C[NH2+][C@H](C)CC(N)=O)C(=O)[O-] 235500322 571936895 /nfs/dbraw/zinc/93/68/95/571936895.db2.gz MGYCGSQYKCZCDN-ZCFIWIBFSA-N 0 0 186.211 -0.519 10 30 ABEERN N#C[C@H](N)C(=O)N1CCCC1 39603027 571933932 /nfs/dbraw/zinc/93/39/32/571933932.db2.gz PLBJTDATJHRRTL-LURJTMIESA-N 0 0 153.185 -0.540 10 30 ABEERN N#C[C@@H](N)C(=O)N1CCCC1 39603025 571934170 /nfs/dbraw/zinc/93/41/70/571934170.db2.gz PLBJTDATJHRRTL-ZCFIWIBFSA-N 0 0 153.185 -0.540 10 30 ABEERN C=CCNC(=O)NC1COC1 687682609 571934761 /nfs/dbraw/zinc/93/47/61/571934761.db2.gz PWXOYNNJKUDQQQ-UHFFFAOYSA-N 0 0 156.185 -0.130 10 30 ABEERN N#CCOCC=O 113830828 571936635 /nfs/dbraw/zinc/93/66/35/571936635.db2.gz WBERZUDVQVUPKK-UHFFFAOYSA-N 0 0 99.089 -0.275 10 30 ABEERN O=C(NO)c1cnc[nH]1 104625358 571936849 /nfs/dbraw/zinc/93/68/49/571936849.db2.gz TXEIRNWERRICOY-UHFFFAOYSA-N 0 0 127.103 -0.471 10 30 ABEERN COC(=O)C[C@@H](O)C[C@H](O)CC#N 216728557 571936983 /nfs/dbraw/zinc/93/69/83/571936983.db2.gz FSJSHMNGTSGXQP-RQJHMYQMSA-N 0 0 187.195 -0.425 10 30 ABEERN C[C@]12O[C@H]1[C@@H](O)/C(=C/CO)[C@@H]2CO 34622236 571938835 /nfs/dbraw/zinc/93/88/35/571938835.db2.gz CLJMCLHQOAOFLT-UCNGYERYSA-N 0 0 186.207 -0.954 10 30 ABEERN C[C@H](NC[C@@H](O)C(F)F)/C(N)=N/O 235509364 571939000 /nfs/dbraw/zinc/93/90/00/571939000.db2.gz DFJUMOADFFBCTC-IUYQGCFVSA-N 0 0 197.185 -0.663 10 30 ABEERN C=C[C@H](C)[NH2+]C[C@@H](O)CC(=O)[O-] 235511597 571939019 /nfs/dbraw/zinc/93/90/19/571939019.db2.gz HWNDJECIMXUGGZ-BQBZGAKWSA-N 0 0 173.212 -0.014 10 30 ABEERN C#C[C@H](C)[NH2+]C[C@@H](O)CC(=O)[O-] 235511436 571939238 /nfs/dbraw/zinc/93/92/38/571939238.db2.gz CSJMLNBCMXPAML-BQBZGAKWSA-N 0 0 171.196 -0.567 10 30 ABEERN CCN=C1NC(=O)[C@]2(CO[C@@H](C)C2)N1 401399505 571939738 /nfs/dbraw/zinc/93/97/38/571939738.db2.gz NBIIRPHIWQEAGG-RCOVLWMOSA-N 0 0 197.238 -0.371 10 30 ABEERN C#CCC(=O)N(C)CCO 234284840 571940161 /nfs/dbraw/zinc/94/01/61/571940161.db2.gz KTDGLZQRIHWBPT-UHFFFAOYSA-N 0 0 141.170 -0.540 10 30 ABEERN C[C@H](NCc1ncn(C)n1)/C(N)=N/O 235511881 571940437 /nfs/dbraw/zinc/94/04/37/571940437.db2.gz QAZVYOSKNOZGBZ-YFKPBYRVSA-N 0 0 198.230 -0.960 10 30 ABEERN C[C@H](NCc1cccnn1)/C(N)=N/O 235509782 571940665 /nfs/dbraw/zinc/94/06/65/571940665.db2.gz ZAKAOISONMHGPU-LURJTMIESA-N 0 0 195.226 -0.299 10 30 ABEERN O=C1N[C@@H]([C@@H]2CO2)CO1 210991176 571940925 /nfs/dbraw/zinc/94/09/25/571940925.db2.gz PMYYTBBTQAQVQE-DMTCNVIQSA-N 0 0 129.115 -0.506 10 30 ABEERN C[C@H](NCc1ccncn1)/C(N)=N/O 235516141 571941756 /nfs/dbraw/zinc/94/17/56/571941756.db2.gz IIBNUXHXAPKGLQ-LURJTMIESA-N 0 0 195.226 -0.299 10 30 ABEERN CCCNC(=O)C[S@@](=O)CC#N 300792187 571942260 /nfs/dbraw/zinc/94/22/60/571942260.db2.gz YNRQPBSGSJZJSY-LBPRGKRZSA-N 0 0 188.252 -0.215 10 30 ABEERN N#CCCC[S@@](=O)CC(N)=O 300744182 571942896 /nfs/dbraw/zinc/94/28/96/571942896.db2.gz BWYHCANBMSYYQE-LLVKDONJSA-N 0 0 174.225 -0.476 10 30 ABEERN C#C[C@H](NC1=NC(=O)C(=O)N1)C(C)C 300844967 571943011 /nfs/dbraw/zinc/94/30/11/571943011.db2.gz DQDBDMZACVVDAI-LURJTMIESA-N 0 0 193.206 -0.754 10 30 ABEERN C=C[C@H](C)NCc1nnn(C)n1 235515616 571943090 /nfs/dbraw/zinc/94/30/90/571943090.db2.gz CXJQMFWAPKNCJI-LURJTMIESA-N 0 0 167.216 -0.126 10 30 ABEERN N#CCCC[S@](=O)CC(N)=O 300744183 571943135 /nfs/dbraw/zinc/94/31/35/571943135.db2.gz BWYHCANBMSYYQE-NSHDSACASA-N 0 0 174.225 -0.476 10 30 ABEERN CCCNC(=O)C[S@](=O)CC#N 300792186 571944231 /nfs/dbraw/zinc/94/42/31/571944231.db2.gz YNRQPBSGSJZJSY-GFCCVEGCSA-N 0 0 188.252 -0.215 10 30 ABEERN C[C@H](C#N)N1C(=O)C=CC1=O 40222392 571944415 /nfs/dbraw/zinc/94/44/15/571944415.db2.gz QMMYEYMXLHIFPO-RXMQYKEDSA-N 0 0 150.137 -0.177 10 30 ABEERN C#CC[NH2+][C@@]1(C(=O)[O-])CO[C@H](C)C1 401464883 571944839 /nfs/dbraw/zinc/94/48/39/571944839.db2.gz UAKLTGGTHWJTMA-VXNVDRBHSA-N 0 0 183.207 -0.159 10 30 ABEERN N#CCCN(CCC#N)C[C@H](O)CO 31361080 571945018 /nfs/dbraw/zinc/94/50/18/571945018.db2.gz GAPDHXRQKMUCKH-VIFPVBQESA-N 0 0 197.238 -0.531 10 30 ABEERN C#CC[NH2+][C@@]1(C(=O)[O-])CO[C@@H](C)C1 401464882 571945796 /nfs/dbraw/zinc/94/57/96/571945796.db2.gz UAKLTGGTHWJTMA-IONNQARKSA-N 0 0 183.207 -0.159 10 30 ABEERN CNC(=O)N[C@@H]1CCN([C@@H](C)C#N)C1 334619195 571945817 /nfs/dbraw/zinc/94/58/17/571945817.db2.gz VEHFIWWERPLTPY-JGVFFNPUSA-N 0 0 196.254 -0.098 10 30 ABEERN C[C@H]1OC[C@@H](O)[C@@H](C=O)O1 31332962 571946764 /nfs/dbraw/zinc/94/67/64/571946764.db2.gz HVAFLFRNUVFTBL-KVQBGUIXSA-N 0 0 146.142 -0.692 10 30 ABEERN C=CC[C@H](O)[C@H]1O[C@H]1CO 196405910 571946834 /nfs/dbraw/zinc/94/68/34/571946834.db2.gz YQMLNKKSCRXBJD-LYFYHCNISA-N 0 0 144.170 -0.317 10 30 ABEERN CON=CC(=O)Nc1ncc[nH]1 379332237 571946948 /nfs/dbraw/zinc/94/69/48/571946948.db2.gz GSLDWTLACQLCOE-UHFFFAOYSA-N 0 0 168.156 -0.020 10 30 ABEERN CN/C(=[NH+]/C)S(=O)(=O)[O-] 31351105 571947167 /nfs/dbraw/zinc/94/71/67/571947167.db2.gz XGZVLEAZGCUUPH-UHFFFAOYSA-N 0 0 152.175 -0.921 10 30 ABEERN C=C(C)[C@@H](NN)[C@@H]1CN(C)CCO1 234305990 571947007 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C=C1C(=O)O[C@@H]2C[C@](C)(O)[C@@H](O)C[C@@H]12 196464571 572212780 /nfs/dbraw/zinc/21/27/80/572212780.db2.gz MLNGQJHXZFYFJL-ODHVRURNSA-N 0 0 198.218 -0.010 10 30 ABEERN CC(=O)[C@@H](C)C(C#N)C(N)=O 687712732 572212871 /nfs/dbraw/zinc/21/28/71/572212871.db2.gz XWPOXOJIMYRRNY-INEUFUBQSA-N 0 0 154.169 -0.163 10 30 ABEERN C=CCNC(=O)[C@@H](C)NOC 70267511 572212989 /nfs/dbraw/zinc/21/29/89/572212989.db2.gz YSALDBQJSRAKIO-ZCFIWIBFSA-N 0 0 158.201 -0.172 10 30 ABEERN CCOC(=O)[C@H](O)CS 20231745 572213215 /nfs/dbraw/zinc/21/32/15/572213215.db2.gz VCIBCGZJQOXNJL-SCSAIBSYSA-N 0 0 150.199 -0.160 10 30 ABEERN CCONCC(=O)NCCC#N 70267427 572213346 /nfs/dbraw/zinc/21/33/46/572213346.db2.gz QGRSCSCUSKCWQV-UHFFFAOYSA-N 0 0 171.200 -0.443 10 30 ABEERN C=CCC(CO)(CO)C(=O)OC 113645111 572214352 /nfs/dbraw/zinc/21/43/52/572214352.db2.gz VIQCGWOYCNDIIN-UHFFFAOYSA-N 0 0 174.196 -0.294 10 30 ABEERN CONCC(=O)NCCC#N 70267518 572214369 /nfs/dbraw/zinc/21/43/69/572214369.db2.gz OQSZKRBMECATNT-UHFFFAOYSA-N 0 0 157.173 -0.833 10 30 ABEERN C#CCOC[C@@H](O)COC 196210410 572216138 /nfs/dbraw/zinc/21/61/38/572216138.db2.gz ROCPGFWZWGEGLB-ZETCQYMHSA-N 0 0 144.170 -0.357 10 30 ABEERN N#CCN1CCC[C@@H]1C(N)=O 20294776 572216104 /nfs/dbraw/zinc/21/61/04/572216104.db2.gz AVWFLRHUPFBRGZ-ZCFIWIBFSA-N 0 0 153.185 -0.540 10 30 ABEERN C#CCOC[C@H](O)COC 196210415 572216528 /nfs/dbraw/zinc/21/65/28/572216528.db2.gz ROCPGFWZWGEGLB-SSDOTTSWSA-N 0 0 144.170 -0.357 10 30 ABEERN CCOC(=O)[C@]1(C)NC=CC1=O 196213634 572216589 /nfs/dbraw/zinc/21/65/89/572216589.db2.gz ONNKHCTZQATASZ-MRVPVSSYSA-N 0 0 169.180 -0.006 10 30 ABEERN CCOC(=O)[C@@]1(C)NC=CC1=O 196213625 572216703 /nfs/dbraw/zinc/21/67/03/572216703.db2.gz ONNKHCTZQATASZ-QMMMGPOBSA-N 0 0 169.180 -0.006 10 30 ABEERN C=C(C)C(=O)NCC(=O)OC 196211878 572216718 /nfs/dbraw/zinc/21/67/18/572216718.db2.gz HJOVKCMUQACXBR-UHFFFAOYSA-N 0 0 157.169 -0.148 10 30 ABEERN C#CCN1CCC(=O)[C@@H]1COC 711971122 572218972 /nfs/dbraw/zinc/21/89/72/572218972.db2.gz IXIQSJZYBNVBLA-QMMMGPOBSA-N 0 0 167.208 -0.091 10 30 ABEERN C=CC[C@H](CO)C[C@@H](O)CO 220690517 572219444 /nfs/dbraw/zinc/21/94/44/572219444.db2.gz DKBVVQQQFVQPSY-JGVFFNPUSA-N 0 0 160.213 -0.086 10 30 ABEERN CCOC(=O)CN(CC#N)CC#N 20361802 572219597 /nfs/dbraw/zinc/21/95/97/572219597.db2.gz OCUNPINKIDCPCR-UHFFFAOYSA-N 0 0 181.195 -0.101 10 30 ABEERN C[C@H](C(N)=O)N1CCC(=NO)CC1 20421891 572219902 /nfs/dbraw/zinc/21/99/02/572219902.db2.gz VFEZNLJIMHQGAL-ZCFIWIBFSA-N 0 0 185.227 -0.214 10 30 ABEERN C#CCNC(=O)[C@H](C)[NH2+]CC(C)(C)O 83465165 572220066 /nfs/dbraw/zinc/22/00/66/572220066.db2.gz QQYODMCHWYMELS-QMMMGPOBSA-N 0 0 198.266 -0.515 10 30 ABEERN C#CCN1CCC(=O)[C@H]1COC 711971110 572220088 /nfs/dbraw/zinc/22/00/88/572220088.db2.gz IXIQSJZYBNVBLA-MRVPVSSYSA-N 0 0 167.208 -0.091 10 30 ABEERN C#CCNC(=O)[C@@H](C)[NH2+]CC(C)(C)O 83465166 572220646 /nfs/dbraw/zinc/22/06/46/572220646.db2.gz QQYODMCHWYMELS-MRVPVSSYSA-N 0 0 198.266 -0.515 10 30 ABEERN CCS(=O)(=O)CCC/C(N)=N/O 83441850 572221692 /nfs/dbraw/zinc/22/16/92/572221692.db2.gz LVPZKDRUYVYXOE-UHFFFAOYSA-N 0 0 194.256 -0.052 10 30 ABEERN CN(CCO)CC(=O)N(C)CCC#N 37855270 572221827 /nfs/dbraw/zinc/22/18/27/572221827.db2.gz SNNMNOZBHPVQOP-UHFFFAOYSA-N 0 0 199.254 -0.717 10 30 ABEERN CC(C)NC(=O)CNCC#N 36781748 572222136 /nfs/dbraw/zinc/22/21/36/572222136.db2.gz PAMYZZPJOIGWSN-UHFFFAOYSA-N 0 0 155.201 -0.376 10 30 ABEERN CC[C@@H]1CN(C/C(N)=N/O)CCO1 36769900 572222494 /nfs/dbraw/zinc/22/24/94/572222494.db2.gz NNXYEXHWQDWHMT-SSDOTTSWSA-N 0 0 187.243 -0.156 10 30 ABEERN COC(=O)CCN(CC#N)CC#N 20433376 572222839 /nfs/dbraw/zinc/22/28/39/572222839.db2.gz ZCMIBWORLRIOOW-UHFFFAOYSA-N 0 0 181.195 -0.101 10 30 ABEERN CC[C@H]1CN(C/C(N)=N/O)CCO1 36769901 572223057 /nfs/dbraw/zinc/22/30/57/572223057.db2.gz NNXYEXHWQDWHMT-ZETCQYMHSA-N 0 0 187.243 -0.156 10 30 ABEERN [NH3+][C@H](CSC(=O)CS)C(=O)[O-] 211446958 572224338 /nfs/dbraw/zinc/22/43/38/572224338.db2.gz UBIPHZGHUSTOGF-GSVOUGTGSA-N 0 0 195.265 -0.412 10 30 ABEERN C#C[C@@H](NCc1nnn(C)n1)C(C)C 300988921 572224620 /nfs/dbraw/zinc/22/46/20/572224620.db2.gz VHDLBOUBROTWTR-MRVPVSSYSA-N 0 0 193.254 -0.043 10 30 ABEERN C#C[C@H](NCc1nnn(C)n1)C(C)C 300988924 572226169 /nfs/dbraw/zinc/22/61/69/572226169.db2.gz VHDLBOUBROTWTR-QMMMGPOBSA-N 0 0 193.254 -0.043 10 30 ABEERN C=C[C@@H]([NH2+][C@H](C)CCO)C(=O)[O-] 300991015 572227257 /nfs/dbraw/zinc/22/72/57/572227257.db2.gz FWEZMUWLNAEICC-RNFRBKRXSA-N 0 0 173.212 -0.014 10 30 ABEERN CCOCCC(=O)NO 36890035 572227326 /nfs/dbraw/zinc/22/73/26/572227326.db2.gz JXGIHTSATGPBHM-UHFFFAOYSA-N 0 0 133.147 -0.082 10 30 ABEERN C=C[C@@H]([NH2+][C@@H](C)CCO)C(=O)[O-] 300991011 572227353 /nfs/dbraw/zinc/22/73/53/572227353.db2.gz FWEZMUWLNAEICC-NKWVEPMBSA-N 0 0 173.212 -0.014 10 30 ABEERN CN(CCC#N)[C@@H](C[NH3+])C(=O)[O-] 300989933 572227552 /nfs/dbraw/zinc/22/75/52/572227552.db2.gz JEXVYPDEJPPBIS-LURJTMIESA-N 0 0 171.200 -0.756 10 30 ABEERN C[C@@H](NCc1cccnn1)/C(N)=N/O 235203181 572227837 /nfs/dbraw/zinc/22/78/37/572227837.db2.gz ZAKAOISONMHGPU-ZCFIWIBFSA-N 0 0 195.226 -0.299 10 30 ABEERN CN(C[C@@H](O)CO)C1(C#N)CCC1 687713424 572227844 /nfs/dbraw/zinc/22/78/44/572227844.db2.gz ZAEIFWRGCKJGQS-MRVPVSSYSA-N 0 0 184.239 -0.282 10 30 ABEERN COC(=O)N1C[C@@H]2O[C@@H]2C1 20659637 572228222 /nfs/dbraw/zinc/22/82/22/572228222.db2.gz JFSSRUVPJWWPIA-SYDPRGILSA-N 0 0 143.142 -0.164 10 30 ABEERN CN(CCC#N)[C@H](C[NH3+])C(=O)[O-] 300989938 572228247 /nfs/dbraw/zinc/22/82/47/572228247.db2.gz JEXVYPDEJPPBIS-ZCFIWIBFSA-N 0 0 171.200 -0.756 10 30 ABEERN C#CCCN(C)Cc1nnnn1C 687713645 572230488 /nfs/dbraw/zinc/23/04/88/572230488.db2.gz YWGYRFUQTAQHQF-UHFFFAOYSA-N 0 0 179.227 -0.335 10 30 ABEERN C=C[C@H]([NH2+][C@H](C)CCO)C(=O)[O-] 300991018 572229406 /nfs/dbraw/zinc/22/94/06/572229406.db2.gz FWEZMUWLNAEICC-RQJHMYQMSA-N 0 0 173.212 -0.014 10 30 ABEERN C=C[C@@H]([NH2+]CCO)C(=O)[O-] 300772667 572229447 /nfs/dbraw/zinc/22/94/47/572229447.db2.gz BMZLTDZYKSMTCW-RXMQYKEDSA-N 0 0 145.158 -0.793 10 30 ABEERN CN(C[C@H](O)CO)C1(C#N)CCC1 687713425 572229565 /nfs/dbraw/zinc/22/95/65/572229565.db2.gz ZAEIFWRGCKJGQS-QMMMGPOBSA-N 0 0 184.239 -0.282 10 30 ABEERN CCCNC(=O)C/C(N)=N/O 36929626 572230610 /nfs/dbraw/zinc/23/06/10/572230610.db2.gz HGDAFDVXZGLKHG-UHFFFAOYSA-N 0 0 159.189 -0.351 10 30 ABEERN N#CCN(C1CC1)[C@H]1CCNC1=O 687713682 572230082 /nfs/dbraw/zinc/23/00/82/572230082.db2.gz TVTNCJBLHHAPFX-QMMMGPOBSA-N 0 0 179.223 -0.137 10 30 ABEERN C[C@H](CC(N)=O)NC(=O)[C@@H](C)S 235290382 572231562 /nfs/dbraw/zinc/23/15/62/572231562.db2.gz KUZYOYLKEMDLIT-RFZPGFLSSA-N 0 0 190.268 -0.315 10 30 ABEERN N#CCN(C1CC1)[C@@H]1CCNC1=O 687713681 572232707 /nfs/dbraw/zinc/23/27/07/572232707.db2.gz TVTNCJBLHHAPFX-MRVPVSSYSA-N 0 0 179.223 -0.137 10 30 ABEERN C[C@H](C#N)CNCC(N)=O 36986695 572232838 /nfs/dbraw/zinc/23/28/38/572232838.db2.gz ALQNFYGYUMNHMW-RXMQYKEDSA-N 0 0 141.174 -0.779 10 30 ABEERN C[C@@H](NCc1ncn(C)n1)/C(N)=N/O 235205039 572234226 /nfs/dbraw/zinc/23/42/26/572234226.db2.gz 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CCN(CCO)[C@@H](C)/C(N)=N/O 43516093 572236977 /nfs/dbraw/zinc/23/69/77/572236977.db2.gz QVHDZEAVUVWPIM-LURJTMIESA-N 0 0 175.232 -0.565 10 30 ABEERN CNC(=O)CCNC(=O)[C@@H](C)S 234393448 572237722 /nfs/dbraw/zinc/23/77/22/572237722.db2.gz FNEDWROUBFKZPU-RXMQYKEDSA-N 0 0 190.268 -0.443 10 30 ABEERN C=CC[C@](O)(CO)C(=O)OC 222850670 572238437 /nfs/dbraw/zinc/23/84/37/572238437.db2.gz CPHXVTZDJNQEJS-ZETCQYMHSA-N 0 0 160.169 -0.541 10 30 ABEERN C=CCOC(=O)NC[C@H](O)COC 70589455 572239000 /nfs/dbraw/zinc/23/90/00/572239000.db2.gz STEASAFXQHWAFD-ZETCQYMHSA-N 0 0 189.211 -0.094 10 30 ABEERN CNC(=O)CCNC(=O)[C@H](C)S 234394391 572239209 /nfs/dbraw/zinc/23/92/09/572239209.db2.gz FNEDWROUBFKZPU-YFKPBYRVSA-N 0 0 190.268 -0.443 10 30 ABEERN COC[C@@H](O)CN[C@H](C)C#N 70590287 572239213 /nfs/dbraw/zinc/23/92/13/572239213.db2.gz WNQYOWOYHMYECL-RQJHMYQMSA-N 0 0 158.201 -0.505 10 30 ABEERN CC[C@@H](/C(N)=N/O)N(C)CCO 43539952 572239254 /nfs/dbraw/zinc/23/92/54/572239254.db2.gz SHBFABNQLDSQGA-LURJTMIESA-N 0 0 175.232 -0.565 10 30 ABEERN C=CCC(=O)NC[C@H](O)COC 70589499 572239263 /nfs/dbraw/zinc/23/92/63/572239263.db2.gz RDDLXLKKCFHQII-ZETCQYMHSA-N 0 0 173.212 -0.314 10 30 ABEERN COC[C@@H](O)CNC(=O)[C@@H](C)C#N 70590793 572239292 /nfs/dbraw/zinc/23/92/92/572239292.db2.gz KYQMXTGWDUQMAC-BQBZGAKWSA-N 0 0 186.211 -0.730 10 30 ABEERN COC[C@@H](O)CNC(=O)CC#N 70590790 572239316 /nfs/dbraw/zinc/23/93/16/572239316.db2.gz AWCNCWIEAJULTR-LURJTMIESA-N 0 0 172.184 -0.976 10 30 ABEERN CC[C@H](/C(N)=N/O)N(C)CCO 43539953 572239428 /nfs/dbraw/zinc/23/94/28/572239428.db2.gz SHBFABNQLDSQGA-ZCFIWIBFSA-N 0 0 175.232 -0.565 10 30 ABEERN CCN(CCO)[C@H](C)/C(N)=N/O 43516094 572239563 /nfs/dbraw/zinc/23/95/63/572239563.db2.gz QVHDZEAVUVWPIM-ZCFIWIBFSA-N 0 0 175.232 -0.565 10 30 ABEERN C=CCOC(=O)NC[C@@H](O)COC 70589454 572239646 /nfs/dbraw/zinc/23/96/46/572239646.db2.gz STEASAFXQHWAFD-SSDOTTSWSA-N 0 0 189.211 -0.094 10 30 ABEERN COC[C@H](O)CN[C@@H](C)C#N 70590288 572239749 /nfs/dbraw/zinc/23/97/49/572239749.db2.gz 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ABEERN C#C[C@@H]1O[C@H](CO)C=C[C@H]1O 306558289 572686318 /nfs/dbraw/zinc/68/63/18/572686318.db2.gz OFPOIASCAISJNQ-RNJXMRFFSA-N 0 0 154.165 -0.704 10 30 ABEERN C=CC[C@@H]1O[C@@H]1[C@H](O)CO 306522658 572686366 /nfs/dbraw/zinc/68/63/66/572686366.db2.gz QDXNYRBQRBUKLZ-DSYKOEDSSA-N 0 0 144.170 -0.317 10 30 ABEERN C[C@]1(O)CCC[C@@H]1[C@@H](O)C#CCO 306533181 572686381 /nfs/dbraw/zinc/68/63/81/572686381.db2.gz MXOYOADTKFHTSH-UTLUCORTSA-N 0 0 184.235 -0.106 10 30 ABEERN C=CC[C@H](O)Cc1nnn(C)n1 236157666 572686400 /nfs/dbraw/zinc/68/64/00/572686400.db2.gz AAYSTEWWLYJGFQ-LURJTMIESA-N 0 0 168.200 -0.310 10 30 ABEERN C=C[C@](C)(CO)Cc1nnn(C)n1 236159019 572686602 /nfs/dbraw/zinc/68/66/02/572686602.db2.gz YUMNGJABCNITEP-QMMMGPOBSA-N 0 0 182.227 -0.063 10 30 ABEERN C#CC(=O)N1CC(=O)N(CC)C1 307689038 572686633 /nfs/dbraw/zinc/68/66/33/572686633.db2.gz GCPNRINBQXMDPI-UHFFFAOYSA-N 0 0 166.180 -0.732 10 30 ABEERN N#C[C@@H]1C[C@H]1O 116449361 572687153 /nfs/dbraw/zinc/68/71/53/572687153.db2.gz 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253484344 572687952 /nfs/dbraw/zinc/68/79/52/572687952.db2.gz GNKJXAPEPNMYEL-VQVTYTSYSA-N 0 0 184.195 -0.042 10 30 ABEERN COCO[C@@H](C)[C@H]1O[C@@H]1CO 307871236 572687984 /nfs/dbraw/zinc/68/79/84/572687984.db2.gz JKTDQOPBSLDPEP-RRKCRQDMSA-N 0 0 162.185 -0.245 10 30 ABEERN C#CCCC(=O)Nn1cnnc1N 307626306 572688052 /nfs/dbraw/zinc/68/80/52/572688052.db2.gz UIYGYZONARZRRL-UHFFFAOYSA-N 0 0 179.183 -0.656 10 30 ABEERN C#CCO[N-]C(=O)[C@]1(C)COC[C@@H]1[NH3+] 307607120 572690469 /nfs/dbraw/zinc/69/04/69/572690469.db2.gz BFJDCATYQPKTPD-IONNQARKSA-N 0 0 198.222 -0.969 10 30 ABEERN C=CC[C@@H](Cc1nnn(C)n1)NN 236160289 572688431 /nfs/dbraw/zinc/68/84/31/572688431.db2.gz MYELRMOKYJRIQK-LURJTMIESA-N 0 0 182.231 -0.839 10 30 ABEERN COC(=O)N1C[C@H](O)[C@H](C#N)[C@H]1C 253484343 572688525 /nfs/dbraw/zinc/68/85/25/572688525.db2.gz GNKJXAPEPNMYEL-QYNIQEEDSA-N 0 0 184.195 -0.042 10 30 ABEERN CCOC(=O)C#CCN1CCOCC1 116405668 572688617 /nfs/dbraw/zinc/68/86/17/572688617.db2.gz HVSBUCPBSLIKAG-UHFFFAOYSA-N 0 0 197.234 -0.115 10 30 ABEERN C[C@@H](OC=O)[C@H](C=O)OC=O 238408748 572688701 /nfs/dbraw/zinc/68/87/01/572688701.db2.gz XCMCMFFLBBZADM-RITPCOANSA-N 0 0 160.125 -0.712 10 30 ABEERN N#C[C@@H]1C[C@@H]1O 116449364 572688923 /nfs/dbraw/zinc/68/89/23/572688923.db2.gz GBNWSJSKIUPGHD-IMJSIDKUSA-N 0 0 83.090 -0.109 10 30 ABEERN C#C[C@@H](O)[C@@H]1O[C@H]1C 307641639 572689055 /nfs/dbraw/zinc/68/90/55/572689055.db2.gz IUDLUMMJODEMAL-KVQBGUIXSA-N 0 0 112.128 -0.232 10 30 ABEERN C=C[C@H](NOC)C(=O)OC 301046195 572689086 /nfs/dbraw/zinc/68/90/86/572689086.db2.gz OKVUTXPIPDQGEC-YFKPBYRVSA-N 0 0 145.158 -0.135 10 30 ABEERN C#CC(=O)N1CC(C(=O)NCC)C1 306502270 572689140 /nfs/dbraw/zinc/68/91/40/572689140.db2.gz AROLDOICVFCKPD-UHFFFAOYSA-N 0 0 180.207 -0.786 10 30 ABEERN C#CCCn1nnn(C2CC2)c1=O 306528434 572689253 /nfs/dbraw/zinc/68/92/53/572689253.db2.gz BREBUPLZWOBDDY-UHFFFAOYSA-N 0 0 178.195 -0.202 10 30 ABEERN C=C(C[NH2+]C[C@H]1CCC(=O)N1)C(=O)[O-] 236423051 572689264 /nfs/dbraw/zinc/68/92/64/572689264.db2.gz GKOIXMPYFUFEGF-SSDOTTSWSA-N 0 0 198.222 -0.505 10 30 ABEERN C#CC(=O)N(CC)C[C@@H](C)O 307640667 572689588 /nfs/dbraw/zinc/68/95/88/572689588.db2.gz GWPLNMIHNSCTLZ-SSDOTTSWSA-N 0 0 155.197 -0.151 10 30 ABEERN C=C(C[NH2+][C@@H]1CCCNC1=O)C(=O)[O-] 236423541 572689449 /nfs/dbraw/zinc/68/94/49/572689449.db2.gz WFAMYHKGGMJQTD-SSDOTTSWSA-N 0 0 198.222 -0.505 10 30 ABEERN C=C(C[NH2+]CCn1ccnn1)C(=O)[O-] 236422880 572689461 /nfs/dbraw/zinc/68/94/61/572689461.db2.gz AZKXNHVBYRKJJI-UHFFFAOYSA-N 0 0 196.210 -0.492 10 30 ABEERN C=C(C[NH2+][C@H]1CCCNC1=O)C(=O)[O-] 236423754 572689709 /nfs/dbraw/zinc/68/97/09/572689709.db2.gz WFAMYHKGGMJQTD-ZETCQYMHSA-N 0 0 198.222 -0.505 10 30 ABEERN COC(=O)N1C[C@H](O)[C@@H](C#N)[C@@H]1C 253484342 572689719 /nfs/dbraw/zinc/68/97/19/572689719.db2.gz GNKJXAPEPNMYEL-ACZMJKKPSA-N 0 0 184.195 -0.042 10 30 ABEERN COCO[C@@H](C)[C@@H]1O[C@@H]1CO 307871237 572689885 /nfs/dbraw/zinc/68/98/85/572689885.db2.gz JKTDQOPBSLDPEP-XVMARJQXSA-N 0 0 162.185 -0.245 10 30 ABEERN COCO[C@@H](C)[C@@H]1O[C@H]1CO 307871233 572689936 /nfs/dbraw/zinc/68/99/36/572689936.db2.gz JKTDQOPBSLDPEP-ACZMJKKPSA-N 0 0 162.185 -0.245 10 30 ABEERN C#CCO[N-]C(=O)[C@H]([NH3+])CC 307645585 572690046 /nfs/dbraw/zinc/69/00/46/572690046.db2.gz ZKCSKZIWJUCXBI-ZCFIWIBFSA-N 0 0 156.185 -0.595 10 30 ABEERN C#CCCN(CCO)OC 306533858 572690254 /nfs/dbraw/zinc/69/02/54/572690254.db2.gz IHCVCYCBJXYSES-UHFFFAOYSA-N 0 0 143.186 -0.135 10 30 ABEERN C=C1C=C[C@H](O)[C@H](O)[C@H]1O 306550471 572690302 /nfs/dbraw/zinc/69/03/02/572690302.db2.gz HNCZPYSWJYFPDU-ACZMJKKPSA-N 0 0 142.154 -0.805 10 30 ABEERN CC(=O)N[C@H](C=O)[C@@H](C)OC=O 238408883 572690346 /nfs/dbraw/zinc/69/03/46/572690346.db2.gz PYEGTAMFDYIUDA-IYSWYEEDSA-N 0 0 173.168 -0.749 10 30 ABEERN C=C(C[NH2+]C[C@@H]1CCC(=O)N1)C(=O)[O-] 236422891 572690380 /nfs/dbraw/zinc/69/03/80/572690380.db2.gz GKOIXMPYFUFEGF-ZETCQYMHSA-N 0 0 198.222 -0.505 10 30 ABEERN CC#CCN1CC(=O)N(C)C(=O)C1 307685261 572694090 /nfs/dbraw/zinc/69/40/90/572694090.db2.gz YBBZRTOVZRCRFX-UHFFFAOYSA-N 0 0 180.207 -0.690 10 30 ABEERN C=CC[NH2+]CCOCC(=O)[O-] 307871200 572690691 /nfs/dbraw/zinc/69/06/91/572690691.db2.gz LPKBUSMEDYEMHO-UHFFFAOYSA-N 0 0 159.185 -0.137 10 30 ABEERN C[C@H](CC#N)NC(=O)c1nonc1N 54432646 572690700 /nfs/dbraw/zinc/69/07/00/572690700.db2.gz CAOLFXNEOIASPQ-SCSAIBSYSA-N 0 0 195.182 -0.316 10 30 ABEERN N/C(CNC(=O)NC1CC1)=N/O 54457972 572691184 /nfs/dbraw/zinc/69/11/84/572691184.db2.gz CRMQSRPIDPYAIC-UHFFFAOYSA-N 0 0 172.188 -0.806 10 30 ABEERN CN1C(=O)CN(N=C2COC2)C1=O 307620790 572691301 /nfs/dbraw/zinc/69/13/01/572691301.db2.gz BDTYUKAVNYILSO-UHFFFAOYSA-N 0 0 183.167 -0.733 10 30 ABEERN COC(=O)N1C[C@H](C#N)[C@H](O)[C@H]1C 253485356 572691342 /nfs/dbraw/zinc/69/13/42/572691342.db2.gz NYLAHMMCVZIMOD-DSYKOEDSSA-N 0 0 184.195 -0.042 10 30 ABEERN C=C[C@H](C)CN(C)S(N)(=O)=O 307621094 572691374 /nfs/dbraw/zinc/69/13/74/572691374.db2.gz JOVODESOQQRSHN-LURJTMIESA-N 0 0 178.257 -0.056 10 30 ABEERN CN(C)C=Nc1nc(N)nc(N)n1 714531691 572692781 /nfs/dbraw/zinc/69/27/81/572692781.db2.gz DWJSJZNZYDCLOR-UHFFFAOYSA-N 0 0 181.203 -0.743 10 30 ABEERN C#CC(=O)NCC[S@@](=O)CC 307698697 572691535 /nfs/dbraw/zinc/69/15/35/572691535.db2.gz INDWHONZWIIJGG-NSHDSACASA-N 0 0 173.237 -0.496 10 30 ABEERN COC(=O)N1CC[C@@H](O)[C@@H]1CC=O 238410574 572691561 /nfs/dbraw/zinc/69/15/61/572691561.db2.gz YZNJJLXASPMSQF-NKWVEPMBSA-N 0 0 187.195 -0.223 10 30 ABEERN COC(=O)N1C[C@H](C#N)[C@@H](O)[C@@H]1C 253485355 572691617 /nfs/dbraw/zinc/69/16/17/572691617.db2.gz NYLAHMMCVZIMOD-ACZMJKKPSA-N 0 0 184.195 -0.042 10 30 ABEERN C#CC[C@](C)(CO)[C@H](O)CO 307654815 572691693 /nfs/dbraw/zinc/69/16/93/572691693.db2.gz NFDMXSSZXJUFNQ-HTQZYQBOSA-N 0 0 158.197 -0.639 10 30 ABEERN C=C(C)CN1CC(=O)N(C)C(=O)C1 307625209 572692816 /nfs/dbraw/zinc/69/28/16/572692816.db2.gz JFAAUTOFVBZMTL-UHFFFAOYSA-N 0 0 182.223 -0.137 10 30 ABEERN C#CC(=O)N(C)C[C@H](C)CO 307620172 572691902 /nfs/dbraw/zinc/69/19/02/572691902.db2.gz IGGJPBGSRUPMEW-ZETCQYMHSA-N 0 0 155.197 -0.294 10 30 ABEERN C#Cc1nnn(C)n1 307619076 572692122 /nfs/dbraw/zinc/69/21/22/572692122.db2.gz WAMYSKPSDVJWSX-UHFFFAOYSA-N 0 0 108.104 -0.809 10 30 ABEERN C=C(CN1CCNC(=O)[C@H]1C)OC 306587905 572692239 /nfs/dbraw/zinc/69/22/39/572692239.db2.gz MXISVALWCDIZAG-MRVPVSSYSA-N 0 0 184.239 -0.033 10 30 ABEERN COC(=O)N1C[C@H](C#N)[C@H](O)[C@@H]1C 253485357 572692282 /nfs/dbraw/zinc/69/22/82/572692282.db2.gz NYLAHMMCVZIMOD-LYFYHCNISA-N 0 0 184.195 -0.042 10 30 ABEERN COC(=O)N1CC[C@@H](O)[C@H]1CC=O 238410627 572692328 /nfs/dbraw/zinc/69/23/28/572692328.db2.gz YZNJJLXASPMSQF-RNFRBKRXSA-N 0 0 187.195 -0.223 10 30 ABEERN C#CC(=O)N1C[C@@H](O)CC[C@@H]1C 306557513 572692492 /nfs/dbraw/zinc/69/24/92/572692492.db2.gz HNHVDVNDGOTLCI-YUMQZZPRSA-N 0 0 167.208 -0.009 10 30 ABEERN C=CCOC(=O)N[C@H](CO)[C@@H](C)O 238410286 572693087 /nfs/dbraw/zinc/69/30/87/572693087.db2.gz OXFJVFYMBVPEEZ-RNFRBKRXSA-N 0 0 189.211 -0.360 10 30 ABEERN C=C(CN1CCNC(=O)[C@@H]1C)OC 306587906 572693219 /nfs/dbraw/zinc/69/32/19/572693219.db2.gz MXISVALWCDIZAG-QMMMGPOBSA-N 0 0 184.239 -0.033 10 30 ABEERN C#CCNC(=O)[C@@H](C)N1CCC1 306528492 572694256 /nfs/dbraw/zinc/69/42/56/572694256.db2.gz AYKGHYMXJKUOAL-MRVPVSSYSA-N 0 0 166.224 -0.170 10 30 ABEERN COC(=O)N1C[C@H](C#N)[C@@H](O)[C@H]1C 253485358 572694314 /nfs/dbraw/zinc/69/43/14/572694314.db2.gz NYLAHMMCVZIMOD-VQVTYTSYSA-N 0 0 184.195 -0.042 10 30 ABEERN CC(=O)OC[C@@H]1O[C@@H](C)O[C@@H]1C=O 238416706 572694614 /nfs/dbraw/zinc/69/46/14/572694614.db2.gz BMMUECMNIXRTNV-RNJXMRFFSA-N 0 0 188.179 -0.122 10 30 ABEERN C#CCSCc1nc(N)nc(N)n1 306561380 572694628 /nfs/dbraw/zinc/69/46/28/572694628.db2.gz SGCGMKAFGFAZFW-UHFFFAOYSA-N 0 0 195.251 -0.098 10 30 ABEERN C=C[C@]1(O)[C@H](C)O[C@H](O)[C@H]1O 306558370 572694825 /nfs/dbraw/zinc/69/48/25/572694825.db2.gz ORZOWKGNDCYQEM-VZFHVOOUSA-N 0 0 160.169 -0.999 10 30 ABEERN CN(CCC#N)CC1(CO)COC1 308094950 572695081 /nfs/dbraw/zinc/69/50/81/572695081.db2.gz KWVJVJXARZCDJR-UHFFFAOYSA-N 0 0 184.239 -0.159 10 30 ABEERN CC#CC(=O)N(C)c1nncn1C 306507083 572695124 /nfs/dbraw/zinc/69/51/24/572695124.db2.gz WXGGTGOGWPXPAC-UHFFFAOYSA-N 0 0 178.195 -0.199 10 30 ABEERN C#CCOC(=O)NOC 306567307 572695193 /nfs/dbraw/zinc/69/51/93/572695193.db2.gz BYIRHSWKOATVOV-UHFFFAOYSA-N 0 0 129.115 -0.093 10 30 ABEERN C=C[C@H](O)[C@H](O)[C@H](O)C=C 307688371 572695150 /nfs/dbraw/zinc/69/51/50/572695150.db2.gz FIHQDMHQBXIHFX-KVSKUHBBSA-N 0 0 144.170 -0.559 10 30 ABEERN CC#CC(=O)N1CC(F)(CO)C1 307620428 572695296 /nfs/dbraw/zinc/69/52/96/572695296.db2.gz AXBYXHPNFFJFMT-UHFFFAOYSA-N 0 0 171.171 -0.448 10 30 ABEERN CC(=NO)C1C(=O)CNC1=O 307872939 572695389 /nfs/dbraw/zinc/69/53/89/572695389.db2.gz XNYFDGSSFYVLMF-UHFFFAOYSA-N 0 0 156.141 -0.222 10 30 ABEERN C[C@@H]1C(=NO)C[C@@H](O)C[C@@H]1O 307872528 572696651 /nfs/dbraw/zinc/69/66/51/572696651.db2.gz KZTRVRGSFRNLCE-XAHCXIQSSA-N 0 0 159.185 -0.032 10 30 ABEERN C=CC[C@@H]1C(=O)O[C@@H](CO)[C@H]1O 307627282 572695692 /nfs/dbraw/zinc/69/56/92/572695692.db2.gz VKHHXHRQQAYRAJ-ACZMJKKPSA-N 0 0 172.180 -0.543 10 30 ABEERN C=CCO[N-]C(=O)C1([NH3+])CC1 307664810 572695769 /nfs/dbraw/zinc/69/57/69/572695769.db2.gz ZKKFWSWCSPKRSQ-UHFFFAOYSA-N 0 0 156.185 -0.289 10 30 ABEERN C=CCO[N-]C(=O)[C@H]1CC[NH2+]1 307646818 572695779 /nfs/dbraw/zinc/69/57/79/572695779.db2.gz BYWIBLIIHOTHLX-ZCFIWIBFSA-N 0 0 156.185 -0.418 10 30 ABEERN C#CC(=O)N[C@@](C)(C(N)=O)C(C)C 306515967 572695791 /nfs/dbraw/zinc/69/57/91/572695791.db2.gz XECZOGUMLZICDH-SECBINFHSA-N 0 0 182.223 -0.364 10 30 ABEERN C=C[C@@H](CO)n1ncccc1=O 306516668 572695988 /nfs/dbraw/zinc/69/59/88/572695988.db2.gz YQGQMPFWVOEDRD-ZETCQYMHSA-N 0 0 166.180 -0.037 10 30 ABEERN C=C(CO)C(=O)N1CCCO1 307620038 572696112 /nfs/dbraw/zinc/69/61/12/572696112.db2.gz NQEKVMWLZPNWFV-UHFFFAOYSA-N 0 0 157.169 -0.301 10 30 ABEERN C=C[C@](O)(CO)[C@H]1CO1 307649770 572696348 /nfs/dbraw/zinc/69/63/48/572696348.db2.gz QAECLOGISSUEGR-RITPCOANSA-N 0 0 130.143 -0.705 10 30 ABEERN N#CCNC(=O)CSCCCO 85163443 572696489 /nfs/dbraw/zinc/69/64/89/572696489.db2.gz RJNMBRPTJBQUBS-UHFFFAOYSA-N 0 0 188.252 -0.258 10 30 ABEERN C=CCO[C@@H]1[C@H](C)O[C@H](O)[C@H]1O 307641405 572696625 /nfs/dbraw/zinc/69/66/25/572696625.db2.gz IQFZLSNDCGMDAZ-HSNKUXOKSA-N 0 0 174.196 -0.344 10 30 ABEERN CC#CCOC(=O)[C@@H]1CCC(=O)N1 307670823 572696689 /nfs/dbraw/zinc/69/66/89/572696689.db2.gz VOYDKAWDPQHOJX-ZETCQYMHSA-N 0 0 181.191 -0.169 10 30 ABEERN C=C1C[C@H]2O[C@H]2[C@H](O)[C@@H]1O 307692089 572696723 /nfs/dbraw/zinc/69/67/23/572696723.db2.gz QZDSTXJCPVDPGW-DBRKOABJSA-N 0 0 142.154 -0.565 10 30 ABEERN C[C@@H]1C(=NO)C[C@H](O)C[C@@H]1O 307872529 572696735 /nfs/dbraw/zinc/69/67/35/572696735.db2.gz KZTRVRGSFRNLCE-ZDLURKLDSA-N 0 0 159.185 -0.032 10 30 ABEERN C=C[C@@H](C)ONCC(N)=O 307616916 572696865 /nfs/dbraw/zinc/69/68/65/572696865.db2.gz UNNCUNBGQUVBQM-RXMQYKEDSA-N 0 0 144.174 -0.433 10 30 ABEERN Cn1cncc1[C@H](C#N)NCCCO 85170459 572697027 /nfs/dbraw/zinc/69/70/27/572697027.db2.gz BWOAASNKZLREDY-QMMMGPOBSA-N 0 0 194.238 -0.043 10 30 ABEERN C#CCOC(=O)N1CCNC(=O)C1 307607576 572697276 /nfs/dbraw/zinc/69/72/76/572697276.db2.gz CPCIZLCNUKAGPB-UHFFFAOYSA-N 0 0 182.179 -0.812 10 30 ABEERN C#C[C@H](O)c1cnn(C)n1 306561353 572697354 /nfs/dbraw/zinc/69/73/54/572697354.db2.gz SCCKTQPAARKTHH-LURJTMIESA-N 0 0 137.142 -0.518 10 30 ABEERN C=CCN1C(=O)C=C[C@@H]1O 306503360 572697516 /nfs/dbraw/zinc/69/75/16/572697516.db2.gz WDEABXOMLOALLM-LURJTMIESA-N 0 0 139.154 -0.111 10 30 ABEERN C#CCNC(=O)/C=C/S(C)(=O)=O 306506067 572697545 /nfs/dbraw/zinc/69/75/45/572697545.db2.gz VADGFDXJOYHKQF-GQCTYLIASA-N 0 0 187.220 -0.706 10 30 ABEERN C#CCOC(=O)N[C@@H](C)CO 307643912 572697562 /nfs/dbraw/zinc/69/75/62/572697562.db2.gz QWGUTLNFTQPUDW-LURJTMIESA-N 0 0 157.169 -0.273 10 30 ABEERN C#C[C@@H](NN)c1cc(OC)n(C)n1 301008246 572697633 /nfs/dbraw/zinc/69/76/33/572697633.db2.gz ZNOFXSUARYKSOC-ZCFIWIBFSA-N 0 0 180.211 -0.434 10 30 ABEERN C#CCONC(=O)OCC#C 307680263 572698188 /nfs/dbraw/zinc/69/81/88/572698188.db2.gz TYZBPJLFDVYICR-UHFFFAOYSA-N 0 0 153.137 -0.089 10 30 ABEERN C=C[C@H](O)C[C@@H](O)/C=C\CO 307872282 572698098 /nfs/dbraw/zinc/69/80/98/572698098.db2.gz KRFVKQVJVKCKPD-FBJRUSGASA-N 0 0 158.197 -0.167 10 30 ABEERN C#C[C@@H](C)NCc1nnn(C)n1 235210701 572700316 /nfs/dbraw/zinc/70/03/16/572700316.db2.gz RRBJOMKPWFVVML-ZCFIWIBFSA-N 0 0 165.200 -0.679 10 30 ABEERN C[C@@H](OC=O)[C@@H](C=O)OC=O 238408919 572698377 /nfs/dbraw/zinc/69/83/77/572698377.db2.gz XCMCMFFLBBZADM-PHDIDXHHSA-N 0 0 160.125 -0.712 10 30 ABEERN Cn1cncc1[C@@H](C#N)NCCCO 85170457 572698422 /nfs/dbraw/zinc/69/84/22/572698422.db2.gz BWOAASNKZLREDY-MRVPVSSYSA-N 0 0 194.238 -0.043 10 30 ABEERN Cn1cncc1[C@H](C#N)NCCO 85170454 572698619 /nfs/dbraw/zinc/69/86/19/572698619.db2.gz IZUGIGDYQGBEHZ-ZETCQYMHSA-N 0 0 180.211 -0.433 10 30 ABEERN N#CCN[C@@H](CC(N)=O)C1CC1 308095954 572698640 /nfs/dbraw/zinc/69/86/40/572698640.db2.gz YLXSJJOJYZOLBF-ZETCQYMHSA-N 0 0 167.212 -0.246 10 30 ABEERN C#CCNC(=O)CSCCCO 85163217 572698673 /nfs/dbraw/zinc/69/86/73/572698673.db2.gz YMBNKFZODITLGX-UHFFFAOYSA-N 0 0 187.264 -0.149 10 30 ABEERN C#CCOC(=O)[C@@H](O)CC 306511471 572698690 /nfs/dbraw/zinc/69/86/90/572698690.db2.gz NAYHVCZTXKCKPL-LURJTMIESA-N 0 0 142.154 -0.066 10 30 ABEERN C#CCCCONC(N)=O 306586481 572698788 /nfs/dbraw/zinc/69/87/88/572698788.db2.gz LBADNAWJHZJAJG-UHFFFAOYSA-N 0 0 142.158 0.000 10 30 ABEERN C#C[C@H](O)[C@H]1C(=O)N(C)[C@@H]1C 306511816 572698946 /nfs/dbraw/zinc/69/89/46/572698946.db2.gz OCSWTOURUYBYJQ-VQVTYTSYSA-N 0 0 153.181 -0.543 10 30 ABEERN C=C[C@H](O)C[C@@H](O)/C=C/CO 307872283 572699006 /nfs/dbraw/zinc/69/90/06/572699006.db2.gz KRFVKQVJVKCKPD-HENSLRDNSA-N 0 0 158.197 -0.167 10 30 ABEERN C#CC[NH2+][C@@H](CO)[C@@H]1CCCO1 308095632 572699019 /nfs/dbraw/zinc/69/90/19/572699019.db2.gz XZQFAHKARJKKPX-IUCAKERBSA-N 0 0 169.224 -0.251 10 30 ABEERN CO[C@@H](C=O)O[C@H](C=O)OC 238408963 572699284 /nfs/dbraw/zinc/69/92/84/572699284.db2.gz DRYZDNFLLLESHC-PHDIDXHHSA-N 0 0 162.141 -0.654 10 30 ABEERN C#CCNC(=O)N[C@H](C)[C@@H](C)O 306509697 572699363 /nfs/dbraw/zinc/69/93/63/572699363.db2.gz JQLSCSLBDPOGFC-RNFRBKRXSA-N 0 0 170.212 -0.312 10 30 ABEERN CO[C@H](C=O)[C@H](OC)O[C@@H](C)C=O 238408915 572699366 /nfs/dbraw/zinc/69/93/66/572699366.db2.gz DDYABQAXDSOZFB-XLPZGREQSA-N 0 0 190.195 -0.223 10 30 ABEERN C#C[C@@H]1O[C@H](CO)C=C[C@@H]1O 306558288 572699664 /nfs/dbraw/zinc/69/96/64/572699664.db2.gz OFPOIASCAISJNQ-FXQIFTODSA-N 0 0 154.165 -0.704 10 30 ABEERN C#CC[NH2+][C@H](CC(N)=O)C1CC1 308095681 572699686 /nfs/dbraw/zinc/69/96/86/572699686.db2.gz YDBKJLDSZDIMGD-MRVPVSSYSA-N 0 0 166.224 -0.137 10 30 ABEERN C#CC[NH2+][C@H](CO)[C@@H]1CCCO1 308095630 572699694 /nfs/dbraw/zinc/69/96/94/572699694.db2.gz XZQFAHKARJKKPX-BDAKNGLRSA-N 0 0 169.224 -0.251 10 30 ABEERN C#CC(=O)NC[C@@H](CO)C1CC1 308096414 572699715 /nfs/dbraw/zinc/69/97/15/572699715.db2.gz YUUXAXFEYFZVLW-QMMMGPOBSA-N 0 0 167.208 -0.246 10 30 ABEERN C#CC[NH2+][C@@H](CO)[C@H]1CCCO1 308095631 572699808 /nfs/dbraw/zinc/69/98/08/572699808.db2.gz XZQFAHKARJKKPX-DTWKUNHWSA-N 0 0 169.224 -0.251 10 30 ABEERN Cn1nnc(C[C@](C)(O)CC=O)n1 236168696 572699879 /nfs/dbraw/zinc/69/98/79/572699879.db2.gz CLSGIOGHLWBDNR-SSDOTTSWSA-N 0 0 184.199 -0.907 10 30 ABEERN C#CCONC(=O)c1ccn[nH]1 307622762 572700410 /nfs/dbraw/zinc/70/04/10/572700410.db2.gz CZNJLJJMTXTFQU-UHFFFAOYSA-N 0 0 165.152 -0.296 10 30 ABEERN C#CC[NH2+][C@H](CO)[C@H]1CCCO1 308095633 572700188 /nfs/dbraw/zinc/70/01/88/572700188.db2.gz XZQFAHKARJKKPX-RKDXNWHRSA-N 0 0 169.224 -0.251 10 30 ABEERN C[C@H](C=O)CN1CCNC(=O)[C@@H]1C 253484963 572700905 /nfs/dbraw/zinc/70/09/05/572700905.db2.gz LAEYMJRNJPDKPY-YUMQZZPRSA-N 0 0 184.239 -0.358 10 30 ABEERN O=C1C=C[C@]2(O)CC(=O)N[C@@H]2C1 196861880 572700531 /nfs/dbraw/zinc/70/05/31/572700531.db2.gz KSDBVSFCVOCING-SVRRBLITSA-N 0 0 167.164 -0.865 10 30 ABEERN CC#CC(=O)N(CCO)OC 307614939 572700745 /nfs/dbraw/zinc/70/07/45/572700745.db2.gz OALAOGKJTGZCAI-UHFFFAOYSA-N 0 0 157.169 -0.608 10 30 ABEERN O=C1C=C[C@@]2(O)CC(=O)N[C@@H]2C1 196861900 572700899 /nfs/dbraw/zinc/70/08/99/572700899.db2.gz KSDBVSFCVOCING-HTRCEHHLSA-N 0 0 167.164 -0.865 10 30 ABEERN COCCNC(=NN)c1cc(C)on1 85222660 572701001 /nfs/dbraw/zinc/70/10/01/572701001.db2.gz LBNUNXZNHRQZMA-UHFFFAOYSA-N 0 0 198.226 -0.161 10 30 ABEERN N#CCN[C@H](CC(N)=O)C1CC1 308095953 572701037 /nfs/dbraw/zinc/70/10/37/572701037.db2.gz YLXSJJOJYZOLBF-SSDOTTSWSA-N 0 0 167.212 -0.246 10 30 ABEERN O=C1C=C[C@@]2(O)CC(=O)N[C@H]2C1 196861914 572701346 /nfs/dbraw/zinc/70/13/46/572701346.db2.gz KSDBVSFCVOCING-POYBYMJQSA-N 0 0 167.164 -0.865 10 30 ABEERN C#CC(=O)NC[C@H](CO)C1CC1 308096413 572701620 /nfs/dbraw/zinc/70/16/20/572701620.db2.gz YUUXAXFEYFZVLW-MRVPVSSYSA-N 0 0 167.208 -0.246 10 30 ABEERN C=CC#CC#CC#CC#C[C@@H](O)[C@H](C)O 238419669 572701640 /nfs/dbraw/zinc/70/16/40/572701640.db2.gz VZPOCHZYCXVZTD-QWHCGFSZSA-N 0 0 198.221 -0.072 10 30 ABEERN C#CC[NH2+][C@@H](CC(N)=O)C1CC1 308095682 572701644 /nfs/dbraw/zinc/70/16/44/572701644.db2.gz YDBKJLDSZDIMGD-QMMMGPOBSA-N 0 0 166.224 -0.137 10 30 ABEERN O=C1C=C[C@]2(O)CC(=O)N[C@H]2C1 196861893 572701651 /nfs/dbraw/zinc/70/16/51/572701651.db2.gz KSDBVSFCVOCING-XPUUQOCRSA-N 0 0 167.164 -0.865 10 30 ABEERN C[C@H](C#N)NCCc1ncn(C)n1 87766085 572701741 /nfs/dbraw/zinc/70/17/41/572701741.db2.gz AGNVPWHVZMSTIT-SSDOTTSWSA-N 0 0 179.227 -0.141 10 30 ABEERN C=C[C@@](C)(CO)Cc1nnn(C)n1 236168214 572701782 /nfs/dbraw/zinc/70/17/82/572701782.db2.gz YUMNGJABCNITEP-MRVPVSSYSA-N 0 0 182.227 -0.063 10 30 ABEERN N#CCOC(=O)Cc1nnco1 308095675 572701870 /nfs/dbraw/zinc/70/18/70/572701870.db2.gz YCJJXAOOGZYTDW-UHFFFAOYSA-N 0 0 167.124 -0.321 10 30 ABEERN C=C[C@@H](NC1COC1)C(=O)[O-] 301051781 572701895 /nfs/dbraw/zinc/70/18/95/572701895.db2.gz UZIQULNTBOYBIL-ZCFIWIBFSA-N 0 0 157.169 -0.386 10 30 ABEERN C#C[C@@]1(O)CCN(C(C)=O)C1 306570638 572702449 /nfs/dbraw/zinc/70/24/49/572702449.db2.gz ZJFQSGAPDBOZRN-MRVPVSSYSA-N 0 0 153.181 -0.397 10 30 ABEERN C[C@@H](C=O)NC(=O)[C@H](C)CC=O 238422676 572702483 /nfs/dbraw/zinc/70/24/83/572702483.db2.gz ICZQMKQWTOQYQF-RQJHMYQMSA-N 0 0 171.196 -0.085 10 30 ABEERN C[C@@H](C#N)NCCc1ncn(C)n1 87766084 572702603 /nfs/dbraw/zinc/70/26/03/572702603.db2.gz AGNVPWHVZMSTIT-ZETCQYMHSA-N 0 0 179.227 -0.141 10 30 ABEERN Cn1cnc(CCNCCC#N)n1 87766280 572703038 /nfs/dbraw/zinc/70/30/38/572703038.db2.gz YMEVBHILFGXJAC-UHFFFAOYSA-N 0 0 179.227 -0.139 10 30 ABEERN Cn1cnc(CCNC(=O)CC#N)n1 87765926 572703259 /nfs/dbraw/zinc/70/32/59/572703259.db2.gz DJIBWOGMWOJOHC-UHFFFAOYSA-N 0 0 193.210 -0.613 10 30 ABEERN C#CCNC(=O)[C@H]1C[C@H]1[N+](=O)[O-] 306645960 572703583 /nfs/dbraw/zinc/70/35/83/572703583.db2.gz AXOZGIOPRRRYCL-NTSWFWBYSA-N 0 0 168.152 -0.599 10 30 ABEERN CC(=O)/C=C/C(=O)N[C@H](C)CO 238433610 572703823 /nfs/dbraw/zinc/70/38/23/572703823.db2.gz YJBADYZIOGRWJN-FCJGRKLLSA-N 0 0 171.196 -0.371 10 30 ABEERN C=C1CCN2C(=O)C[C@@H](O)[C@@H]12 306631732 572703926 /nfs/dbraw/zinc/70/39/26/572703926.db2.gz AHPVAYSUUURBON-HTRCEHHLSA-N 0 0 153.181 -0.092 10 30 ABEERN 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CC[C@@H](C)[C@@H](NC(N)=O)C(=O)NO 308310287 573206455 /nfs/dbraw/zinc/20/64/55/573206455.db2.gz QVWVPMNGCQDGOZ-RFZPGFLSSA-N 0 0 189.215 -0.425 10 30 ABEERN COC(=O)C1=NN=C[C@@H]1C=O 238312258 573206517 /nfs/dbraw/zinc/20/65/17/573206517.db2.gz NPBDKURASLXGAM-SCSAIBSYSA-N 0 0 154.125 -0.585 10 30 ABEERN CC[C@]1(OC)NC=CC(=O)C1=O 238312843 573206529 /nfs/dbraw/zinc/20/65/29/573206529.db2.gz QZUXZGWOWVOHNU-MRVPVSSYSA-N 0 0 169.180 -0.006 10 30 ABEERN CC[C@@H](C)[C@H](NC(N)=O)C(=O)NO 308310289 573206559 /nfs/dbraw/zinc/20/65/59/573206559.db2.gz QVWVPMNGCQDGOZ-UHNVWZDZSA-N 0 0 189.215 -0.425 10 30 ABEERN C[C@@H](C#N)N[C@H](C)NC=O 104708679 573206625 /nfs/dbraw/zinc/20/66/25/573206625.db2.gz WFEBMHKPGXHZPT-NTSWFWBYSA-N 0 0 141.174 -0.420 10 30 ABEERN CC(=O)NCCN(C)CC=O 308310673 573206743 /nfs/dbraw/zinc/20/67/43/573206743.db2.gz RDDOXWPLJUWKHY-UHFFFAOYSA-N 0 0 158.201 -0.747 10 30 ABEERN C/N=C(\NC)OC(C)=O 104705462 573206819 /nfs/dbraw/zinc/20/68/19/573206819.db2.gz LCZJIRBRKQHHKP-UHFFFAOYSA-N 0 0 130.147 -0.245 10 30 ABEERN COC(=O)C1=NN=C[C@H]1C=O 238312269 573206856 /nfs/dbraw/zinc/20/68/56/573206856.db2.gz NPBDKURASLXGAM-BYPYZUCNSA-N 0 0 154.125 -0.585 10 30 ABEERN CN(CCO)C1=CC(=O)C(=O)C=C1 238313356 573206881 /nfs/dbraw/zinc/20/68/81/573206881.db2.gz DVZGARBELOGNCI-UHFFFAOYSA-N 0 0 181.191 -0.498 10 30 ABEERN Cn1ccc(C/C(N)=N/O)n1 123836037 573206938 /nfs/dbraw/zinc/20/69/38/573206938.db2.gz YOJUZDBRRMGLEE-UHFFFAOYSA-N 0 0 154.173 -0.291 10 30 ABEERN COC1C=C=NC(CO)=N1 642875775 573206953 /nfs/dbraw/zinc/20/69/53/573206953.db2.gz LULQPYGQXJWOFB-UHFFFAOYSA-N 0 0 139.134 -0.923 10 30 ABEERN C[NH+]=C([N-]C(C)=O)N(C)C 104709609 573207600 /nfs/dbraw/zinc/20/76/00/573207600.db2.gz IJZCTBABGFNAHD-UHFFFAOYSA-N 0 0 143.190 -0.330 10 30 ABEERN C[C@@H](NC=O)NCC#N 104708667 573207679 /nfs/dbraw/zinc/20/76/79/573207679.db2.gz DBBXHXQHMRMTQO-RXMQYKEDSA-N 0 0 127.147 -0.808 10 30 ABEERN O=C[C@@H]1C=C[C@@H](C=O)N1 104705430 573207724 /nfs/dbraw/zinc/20/77/24/573207724.db2.gz FQLTYKRCJUQSKN-WDSKDSINSA-N 0 0 125.127 -0.719 10 30 ABEERN C[C@H](NC=O)NCC#N 104708664 573209375 /nfs/dbraw/zinc/20/93/75/573209375.db2.gz DBBXHXQHMRMTQO-YFKPBYRVSA-N 0 0 127.147 -0.808 10 30 ABEERN CC[C@H](O)[C@](O)(C#CCO)CC 238312428 573209482 /nfs/dbraw/zinc/20/94/82/573209482.db2.gz HNMSBGCZYIMKDZ-DTWKUNHWSA-N 0 0 172.224 -0.106 10 30 ABEERN CNN=C(N)c1cncc(OC)n1 73824892 573209571 /nfs/dbraw/zinc/20/95/71/573209571.db2.gz DPODANSROGXBBV-UHFFFAOYSA-N 0 0 181.199 -0.675 10 30 ABEERN C[C@@H](C#N)N[C@@H](C)NC=O 104708675 573209634 /nfs/dbraw/zinc/20/96/34/573209634.db2.gz WFEBMHKPGXHZPT-WDSKDSINSA-N 0 0 141.174 -0.420 10 30 ABEERN O=C[C@@H]1C=C[C@H](C=O)N1 104705426 573209642 /nfs/dbraw/zinc/20/96/42/573209642.db2.gz FQLTYKRCJUQSKN-OLQVQODUSA-N 0 0 125.127 -0.719 10 30 ABEERN CS(=O)(=O)OC[C@@H]1COCCO1 115714401 573210045 /nfs/dbraw/zinc/21/00/45/573210045.db2.gz ZHPDCKBIEGGTKF-LURJTMIESA-N 0 0 196.224 -0.622 10 30 ABEERN COCc1ncc(C#N)n1CC(N)=O 259374818 573210262 /nfs/dbraw/zinc/21/02/62/573210262.db2.gz OJMXLJYOUXEZPY-UHFFFAOYSA-N 0 0 194.194 -0.614 10 30 ABEERN CS(=O)(=O)OC[C@H]1COCCO1 115714398 573210306 /nfs/dbraw/zinc/21/03/06/573210306.db2.gz ZHPDCKBIEGGTKF-ZCFIWIBFSA-N 0 0 196.224 -0.622 10 30 ABEERN C[C@H](C#N)NC(=O)N1CCOCC1 85963141 573213432 /nfs/dbraw/zinc/21/34/32/573213432.db2.gz PIUITBJLIOPJFI-SSDOTTSWSA-N 0 0 183.211 -0.060 10 30 ABEERN S[C@@H]1NC=CCN1 104710820 573213492 /nfs/dbraw/zinc/21/34/92/573213492.db2.gz IQFINGGEJYDSFN-SCSAIBSYSA-N 0 0 116.189 -0.094 10 30 ABEERN C[NH2+][C@H](CCS)C(=O)[O-] 104709924 573213534 /nfs/dbraw/zinc/21/35/34/573213534.db2.gz PHMDDWYPVDXMNL-SCSAIBSYSA-N 0 0 149.215 -0.021 10 30 ABEERN C#CC[C@@H]([NH3+])C(=O)NCc1ccon1 129063963 573213774 /nfs/dbraw/zinc/21/37/74/573213774.db2.gz OUDVRMWHQYTKPS-MRVPVSSYSA-N 0 0 193.206 -0.359 10 30 ABEERN C#CC[C@H]([NH3+])C(=O)NCc1ccon1 129063762 573214726 /nfs/dbraw/zinc/21/47/26/573214726.db2.gz OUDVRMWHQYTKPS-QMMMGPOBSA-N 0 0 193.206 -0.359 10 30 ABEERN C#CC(=O)N(CC(=O)OC)C1CC1 308316827 573216493 /nfs/dbraw/zinc/21/64/93/573216493.db2.gz XKHYPOVWYPSCAE-UHFFFAOYSA-N 0 0 181.191 -0.216 10 30 ABEERN CN(C)C(=O)NC/C(N)=N/O 85957464 573215813 /nfs/dbraw/zinc/21/58/13/573215813.db2.gz MKVMDYGXJFCDCG-UHFFFAOYSA-N 0 0 160.177 -0.996 10 30 ABEERN CN(CC#N)C(=O)N1CCOCC1 85963147 573215823 /nfs/dbraw/zinc/21/58/23/573215823.db2.gz QXIDUUQETRJWBS-UHFFFAOYSA-N 0 0 183.211 -0.106 10 30 ABEERN C[C@@H](C#N)OCCN1CCOCC1=O 308517629 573215942 /nfs/dbraw/zinc/21/59/42/573215942.db2.gz FXTQYBXBKGGNHK-QMMMGPOBSA-N 0 0 198.222 -0.226 10 30 ABEERN C[C@@H](C#N)NC(=O)N1CCOCC1 85963140 573216232 /nfs/dbraw/zinc/21/62/32/573216232.db2.gz PIUITBJLIOPJFI-ZETCQYMHSA-N 0 0 183.211 -0.060 10 30 ABEERN C[C@@H]1CCO[C@H]1C(=O)NO 123859103 573216603 /nfs/dbraw/zinc/21/66/03/573216603.db2.gz NICMJDKAADRYCW-RFZPGFLSSA-N 0 0 145.158 -0.083 10 30 ABEERN C=C1C[C@H]2NC(=O)[C@@H](C1)NC2=O 197209560 573217522 /nfs/dbraw/zinc/21/75/22/573217522.db2.gz CQLGJWWDQUDQNK-PHDIDXHHSA-N 0 0 166.180 -0.680 10 30 ABEERN CC[C@H](O)C[C@@H](O)C=O 238308427 573217597 /nfs/dbraw/zinc/21/75/97/573217597.db2.gz UHLKVNOOURONLY-NTSWFWBYSA-N 0 0 132.159 -0.293 10 30 ABEERN C=C[C@@H](CO)NC(=O)C1(C)COC1 308316738 573217655 /nfs/dbraw/zinc/21/76/55/573217655.db2.gz VYHQQHSDUJSECZ-ZETCQYMHSA-N 0 0 185.223 -0.314 10 30 ABEERN C#CCC(=O)NCC[C@H](C)O 235534684 573217736 /nfs/dbraw/zinc/21/77/36/573217736.db2.gz ULNCYKGVWDZFRU-ZETCQYMHSA-N 0 0 155.197 -0.103 10 30 ABEERN CCN(C)C(=O)N1CCNC[C@@H]1C#N 85970414 573220106 /nfs/dbraw/zinc/22/01/06/573220106.db2.gz HJTOBVJFECMFQJ-QMMMGPOBSA-N 0 0 196.254 -0.145 10 30 ABEERN C[C@H]1CC(=O)N(CC=O)N1 258592654 573220399 /nfs/dbraw/zinc/22/03/99/573220399.db2.gz UFIZCUQEYGXOKL-YFKPBYRVSA-N 0 0 142.158 -0.689 10 30 ABEERN CN/C(=N/C(C)=O)c1ncn(C)c1N 238314019 573220417 /nfs/dbraw/zinc/22/04/17/573220417.db2.gz CNHAKGDTBAYPAY-UHFFFAOYSA-N 0 0 195.226 -0.485 10 30 ABEERN CC(=O)NC[C@@H](O)CC#N 104734819 573221179 /nfs/dbraw/zinc/22/11/79/573221179.db2.gz ADKSGZLTZAKHFG-LURJTMIESA-N 0 0 142.158 -0.603 10 30 ABEERN CNNC=C1C(=O)CCCC1=O 238309280 573221357 /nfs/dbraw/zinc/22/13/57/573221357.db2.gz RIDCZTBZZSJHNQ-UHFFFAOYSA-N 0 0 168.196 -0.084 10 30 ABEERN N#CCCNC1CC[NH+](CCO)CC1 308518327 573222062 /nfs/dbraw/zinc/22/20/62/573222062.db2.gz PJLAUIKJAYIVID-UHFFFAOYSA-N 0 0 197.282 -0.054 10 30 ABEERN CCN(C)C(=O)N1CCNC[C@H]1C#N 85970418 573222275 /nfs/dbraw/zinc/22/22/75/573222275.db2.gz HJTOBVJFECMFQJ-MRVPVSSYSA-N 0 0 196.254 -0.145 10 30 ABEERN O=C[C@H](O)c1cncnc1 82837060 573223366 /nfs/dbraw/zinc/22/33/66/573223366.db2.gz GYDYUVKEEYVRSO-LURJTMIESA-N 0 0 138.126 -0.291 10 30 ABEERN CCNC(=O)NCCNCCC#N 308318483 573223756 /nfs/dbraw/zinc/22/37/56/573223756.db2.gz YSMOZDFWOZDOJM-UHFFFAOYSA-N 0 0 184.243 -0.191 10 30 ABEERN CN=C(NC#N)N(C)CCS 238320641 573224499 /nfs/dbraw/zinc/22/44/99/573224499.db2.gz GOSNSDUCGUFSOU-UHFFFAOYSA-N 0 0 172.257 -0.096 10 30 ABEERN C=C(C[NH+]1CCN(C)CC1)C(=O)[O-] 69907453 573226440 /nfs/dbraw/zinc/22/64/40/573226440.db2.gz ZHIXZEBUAOMNBW-UHFFFAOYSA-N 0 0 184.239 -0.125 10 30 ABEERN C#CCc1ncnn1C 642880258 573227266 /nfs/dbraw/zinc/22/72/66/573227266.db2.gz UAYAKBCSJYDKRC-UHFFFAOYSA-N 0 0 121.143 -0.009 10 30 ABEERN CN(C)C1=C(Cl)C(=O)[C@@H]1O 238321648 573227501 /nfs/dbraw/zinc/22/75/01/573227501.db2.gz XRPGNPZKBGDFIP-ZCFIWIBFSA-N 0 0 161.588 -0.058 10 30 ABEERN CN(C)C1(CC=O)COC1 238321158 573228278 /nfs/dbraw/zinc/22/82/78/573228278.db2.gz JZSMYRIQDHQPBX-UHFFFAOYSA-N 0 0 143.186 -0.094 10 30 ABEERN C=C[C@@H](CO)Nc1nccc(CO)n1 308525267 573231392 /nfs/dbraw/zinc/23/13/92/573231392.db2.gz XCNMYMLAVDEVJS-ZETCQYMHSA-N 0 0 195.222 -0.072 10 30 ABEERN C#CC(=O)N[C@H](C(N)=O)[C@H](C)CC 308314052 573231416 /nfs/dbraw/zinc/23/14/16/573231416.db2.gz UDHDUSDTQXNVAM-SVRRBLITSA-N 0 0 182.223 -0.364 10 30 ABEERN N#Cc1ccnn1CCO 258602343 573231476 /nfs/dbraw/zinc/23/14/76/573231476.db2.gz VAYXYIVSAWWZGD-UHFFFAOYSA-N 0 0 137.142 -0.253 10 30 ABEERN CN1C[C@H](O)C2=C/C(=N\O)C(=O)C=C21 238323015 573232217 /nfs/dbraw/zinc/23/22/17/573232217.db2.gz BTEOLOXYMGOWDZ-CMWXKVOJSA-N 0 0 194.190 -0.484 10 30 ABEERN C#CC(=O)N[C@@H](C(N)=O)[C@@H](C)CC 308314050 573232220 /nfs/dbraw/zinc/23/22/20/573232220.db2.gz UDHDUSDTQXNVAM-POYBYMJQSA-N 0 0 182.223 -0.364 10 30 ABEERN O=C1C=C[C@@]2(O)C[C@@H](C(=O)[O-])[NH2+][C@H]2C1 197226339 573233191 /nfs/dbraw/zinc/23/31/91/573233191.db2.gz MHFIAGHSIKMCHJ-ACLDMZEESA-N 0 0 197.190 -0.938 10 30 ABEERN O=C1C=C[C@]2(O)C[C@@H](C(=O)[O-])[NH2+][C@@H]2C1 197226329 573233397 /nfs/dbraw/zinc/23/33/97/573233397.db2.gz MHFIAGHSIKMCHJ-OOZYFLPDSA-N 0 0 197.190 -0.938 10 30 ABEERN C[C@H](S)C(=O)N(C)CC(N)=O 235545798 573233492 /nfs/dbraw/zinc/23/34/92/573233492.db2.gz STZXYBPMKKECDC-BYPYZUCNSA-N 0 0 176.241 -0.752 10 30 ABEERN COC(=O)CCC#CCO 238322637 573233576 /nfs/dbraw/zinc/23/35/76/573233576.db2.gz LKLBKAVTWRIKRX-UHFFFAOYSA-N 0 0 142.154 -0.065 10 30 ABEERN CNC1=C(CO)C(=O)C(C)=C(C)C1=O 238323029 573233637 /nfs/dbraw/zinc/23/36/37/573233637.db2.gz QTKXPXUSKXVASN-UHFFFAOYSA-N 0 0 195.218 -0.060 10 30 ABEERN C[C@H]1C(=O)N(CC=O)C(=O)[C@@H]1C 86016950 573234105 /nfs/dbraw/zinc/23/41/05/573234105.db2.gz VWXOOVVEXIGNFC-PHDIDXHHSA-N 0 0 169.180 -0.174 10 30 ABEERN C[N@@H+]1CCN[C@@H](CC#N)[C@@H]1C(=O)[O-] 259388519 573234834 /nfs/dbraw/zinc/23/48/34/573234834.db2.gz AEXGNZYWXBJRBS-NKWVEPMBSA-N 0 0 183.211 -0.743 10 30 ABEERN CCOC(=O)CN[C@@]1(C#N)CCOC1 308323421 573234868 /nfs/dbraw/zinc/23/48/68/573234868.db2.gz DOKICVZDDSSZCB-SECBINFHSA-N 0 0 198.222 -0.178 10 30 ABEERN O=CCN1CCC(=O)N1C1CC1 258604032 573235556 /nfs/dbraw/zinc/23/55/56/573235556.db2.gz VDRJNBHXQFMDIO-UHFFFAOYSA-N 0 0 168.196 -0.203 10 30 ABEERN O=C1NC(=N[C@H]2C[C@@H]2C2CC2)NC1=O 716615347 573237750 /nfs/dbraw/zinc/23/77/50/573237750.db2.gz SLKORARQCDWMGM-RITPCOANSA-N 0 0 193.206 -0.613 10 30 ABEERN COC(=O)Nc1nc(CC=O)no1 238324119 573238203 /nfs/dbraw/zinc/23/82/03/573238203.db2.gz PDVQVYFKCNLGNJ-UHFFFAOYSA-N 0 0 185.139 -0.011 10 30 ABEERN CN(CC#N)[C@H]1COCC1=O 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573487096 /nfs/dbraw/zinc/48/70/96/573487096.db2.gz BDKUYKMFHYKZGH-WDSKDSINSA-N 0 0 154.169 -0.339 10 30 ABEERN C#CCn1cc([C@H](C[NH3+])C(=O)[O-])cn1 214716305 573488500 /nfs/dbraw/zinc/48/85/00/573488500.db2.gz SHCYBMQGFITQRJ-QMMMGPOBSA-N 0 0 193.206 -0.357 10 30 ABEERN C=CCC1(C)C(=O)NC(=O)NC1=O 197371877 573488588 /nfs/dbraw/zinc/48/85/88/573488588.db2.gz WMSQREUDUHHDDC-UHFFFAOYSA-N 0 0 182.179 -0.065 10 30 ABEERN C=CCNC(=O)S(C)(=O)=O 238416238 573488778 /nfs/dbraw/zinc/48/87/78/573488778.db2.gz IBTWLQKPRISKFV-UHFFFAOYSA-N 0 0 163.198 -0.073 10 30 ABEERN [NH3+]CC#Cc1nc([C@@H]2CCOC2)no1 717456378 573489046 /nfs/dbraw/zinc/48/90/46/573489046.db2.gz AUOPIKCMJWZNFY-SSDOTTSWSA-N 0 0 193.206 -0.116 10 30 ABEERN C[C@@H](O)C(=O)/C=C/[C@@H]1NC=CO1 238416167 573489180 /nfs/dbraw/zinc/48/91/80/573489180.db2.gz OLIXNVOLOQLGMZ-KXXRLVDTSA-N 0 0 169.180 -0.090 10 30 ABEERN C[C@@H](O)C(=O)/C=C/[C@H]1NC=CO1 238416184 573489492 /nfs/dbraw/zinc/48/94/92/573489492.db2.gz OLIXNVOLOQLGMZ-YERYOPKQSA-N 0 0 169.180 -0.090 10 30 ABEERN Cc1c(/C=N/NC(N)=S)cnn1C 86553301 573489627 /nfs/dbraw/zinc/48/96/27/573489627.db2.gz KGCFCITUCOIUJH-YCRREMRBSA-N 0 0 197.267 -0.104 10 30 ABEERN C[C@@H](O)C(=O)/N=C/N(C)C 238416206 573490110 /nfs/dbraw/zinc/49/01/10/573490110.db2.gz BAYOMBDTUBOHNW-XHGAIERPSA-N 0 0 144.174 -0.516 10 30 ABEERN C#CCCOC(=O)[C@H]1CNC(=O)N1 308394786 573491874 /nfs/dbraw/zinc/49/18/74/573491874.db2.gz CPBYBWLDEBYTSK-ZCFIWIBFSA-N 0 0 182.179 -0.766 10 30 ABEERN N#Cc1c[nH]c(CO)n1 258041828 573491980 /nfs/dbraw/zinc/49/19/80/573491980.db2.gz QESQNOWGAWLUFW-UHFFFAOYSA-N 0 0 123.115 -0.226 10 30 ABEERN C#CCCOC(=O)[C@@H]1CNC(=O)N1 308394782 573491998 /nfs/dbraw/zinc/49/19/98/573491998.db2.gz CPBYBWLDEBYTSK-LURJTMIESA-N 0 0 182.179 -0.766 10 30 ABEERN O=S1(=O)CCCC[C@H]1C#CCO 258040583 573492606 /nfs/dbraw/zinc/49/26/06/573492606.db2.gz CPBNKGPPKQUXFO-QMMMGPOBSA-N 0 0 188.248 -0.051 10 30 ABEERN [NH3+]CC#Cc1nc([C@H]2CCOC2)no1 717456379 573492747 /nfs/dbraw/zinc/49/27/47/573492747.db2.gz AUOPIKCMJWZNFY-ZETCQYMHSA-N 0 0 193.206 -0.116 10 30 ABEERN C=CCNC(=O)C1(CO)COC1 258687667 573493408 /nfs/dbraw/zinc/49/34/08/573493408.db2.gz IVIDIBHWYVLAOE-UHFFFAOYSA-N 0 0 171.196 -0.703 10 30 ABEERN CN(CC#N)c1nonc1N 259472301 573493325 /nfs/dbraw/zinc/49/33/25/573493325.db2.gz BPPLGBJUGGTPHC-UHFFFAOYSA-N 0 0 153.145 -0.388 10 30 ABEERN C[C@H]1C(=O)N(CC=O)CCN1C 258042522 573493389 /nfs/dbraw/zinc/49/33/89/573493389.db2.gz HZHJEMWOZYKVDY-ZETCQYMHSA-N 0 0 170.212 -0.652 10 30 ABEERN COC(=O)COCC(=O)OCC#N 308393453 573494786 /nfs/dbraw/zinc/49/47/86/573494786.db2.gz CBSPCHZPAGZRLI-UHFFFAOYSA-N 0 0 187.151 -0.757 10 30 ABEERN C=C[C@@H](C)[C@@H](O)[C@@H](O)CO 238435709 573495018 /nfs/dbraw/zinc/49/50/18/573495018.db2.gz QYDAMTNJZKRPBJ-DSYKOEDSSA-N 0 0 146.186 -0.477 10 30 ABEERN C#CCCCN1C(=O)[C@@H](OC)[C@@H]1C=O 214903705 573496494 /nfs/dbraw/zinc/49/64/94/573496494.db2.gz STJGYNCVNLZPPY-IUCAKERBSA-N 0 0 195.218 -0.176 10 30 ABEERN C#CCCCN1C(=O)[C@H](OC)[C@H]1C=O 214903753 573496614 /nfs/dbraw/zinc/49/66/14/573496614.db2.gz STJGYNCVNLZPPY-RKDXNWHRSA-N 0 0 195.218 -0.176 10 30 ABEERN CC(=O)N1CCN(C(=O)C#N)CC1 258687784 573496615 /nfs/dbraw/zinc/49/66/15/573496615.db2.gz IXQUENYMFYFHQE-UHFFFAOYSA-N 0 0 181.195 -0.799 10 30 ABEERN C#CC[N@H+](CCO)CCCC(=O)[O-] 308393682 573496918 /nfs/dbraw/zinc/49/69/18/573496918.db2.gz BZTDIIISPNGGDM-UHFFFAOYSA-N 0 0 185.223 -0.221 10 30 ABEERN COCCNCC1(C#N)COC1 258703280 573497475 /nfs/dbraw/zinc/49/74/75/573497475.db2.gz RNRPDVVDWRNBPU-UHFFFAOYSA-N 0 0 170.212 -0.237 10 30 ABEERN C[C@@H]1O[C@H](C#N)CC(=O)[C@@H]1O 238420444 573497610 /nfs/dbraw/zinc/49/76/10/573497610.db2.gz GYPLWRNIYFYTJE-KZLJYQGOSA-N 0 0 155.153 -0.383 10 30 ABEERN C=C[C@@H](CO)NC(=O)N[C@@H](C)CO 308393127 573497833 /nfs/dbraw/zinc/49/78/33/573497833.db2.gz ZXJJUBMCPYQLMT-BQBZGAKWSA-N 0 0 188.227 -0.787 10 30 ABEERN O=C([O-])C#CC[NH+]1CC=CC1 717456854 573497837 /nfs/dbraw/zinc/49/78/37/573497837.db2.gz LTZOVOJKLHUUJE-UHFFFAOYSA-N 0 0 151.165 -0.054 10 30 ABEERN CO[C@H](C)C(N)=[NH+]N 86590474 573498648 /nfs/dbraw/zinc/49/86/48/573498648.db2.gz AUUFIGNNYAIIPK-GSVOUGTGSA-N 0 0 117.152 -0.748 10 30 ABEERN C=CCOC(=O)NCC#CCO 717458354 573498651 /nfs/dbraw/zinc/49/86/51/573498651.db2.gz AJKAXAJKOQQHLA-UHFFFAOYSA-N 0 0 169.180 -0.106 10 30 ABEERN CCN(C)C(=O)C#N 258706697 573498722 /nfs/dbraw/zinc/49/87/22/573498722.db2.gz NYOXSCWUIRLXCB-UHFFFAOYSA-N 0 0 112.132 -0.012 10 30 ABEERN CO[C@@H](C)C(N)=[NH+]N 86590472 573498791 /nfs/dbraw/zinc/49/87/91/573498791.db2.gz AUUFIGNNYAIIPK-VKHMYHEASA-N 0 0 117.152 -0.748 10 30 ABEERN [NH3+][C@H](CC(=O)C1=CC=CCN1)C(=O)[O-] 308607485 573498844 /nfs/dbraw/zinc/49/88/44/573498844.db2.gz XCBTVKXIKGPFPH-ZCFIWIBFSA-N 0 0 196.206 -0.599 10 30 ABEERN COC(=O)[C@@H]1CC(=O)C[C@H](C#N)N1 259613297 573498916 /nfs/dbraw/zinc/49/89/16/573498916.db2.gz GFVAECCZKXCKBJ-VDTYLAMSSA-N 0 0 182.179 -0.627 10 30 ABEERN Cc1oncc1C(=O)NCC#CCO 717458359 573499053 /nfs/dbraw/zinc/49/90/53/573499053.db2.gz ALGVRSXJIWUDIJ-UHFFFAOYSA-N 0 0 194.190 -0.291 10 30 ABEERN C=CCCC(=O)N[C@H]1COC[C@@H]1O 308398431 573499605 /nfs/dbraw/zinc/49/96/05/573499605.db2.gz GQUWLWLOHHOVCU-YUMQZZPRSA-N 0 0 185.223 -0.172 10 30 ABEERN C=CCCC(=O)N[C@@H]1COC[C@H]1O 308398414 573499619 /nfs/dbraw/zinc/49/96/19/573499619.db2.gz GQUWLWLOHHOVCU-HTQZYQBOSA-N 0 0 185.223 -0.172 10 30 ABEERN CN(C)C(=O)CNC(=O)CCC=O 308398194 573502687 /nfs/dbraw/zinc/50/26/87/573502687.db2.gz FTHIGCOZJTXWSJ-UHFFFAOYSA-N 0 0 186.211 -0.830 10 30 ABEERN N#CCc1ncc2c(=O)[nH]cc-2[nH]1 259480770 573502109 /nfs/dbraw/zinc/50/21/09/573502109.db2.gz AHRUUDICXBHTNM-UHFFFAOYSA-N 0 0 174.163 -0.214 10 30 ABEERN CO[C@]1(O)C=CC(=O)C=CC1=O 238417745 573502346 /nfs/dbraw/zinc/50/23/46/573502346.db2.gz SUDCKJGFCZCIQR-MRVPVSSYSA-N 0 0 168.148 -0.414 10 30 ABEERN C=CCCC(=O)N[C@@H]1COC[C@@H]1O 308398425 573502440 /nfs/dbraw/zinc/50/24/40/573502440.db2.gz GQUWLWLOHHOVCU-SFYZADRCSA-N 0 0 185.223 -0.172 10 30 ABEERN C#C[C@@H](O)[C@H](C)O 238419641 573504602 /nfs/dbraw/zinc/50/46/02/573504602.db2.gz BYXXHSZHRLIYFW-CRCLSJGQSA-N 0 0 100.117 -0.639 10 30 ABEERN CN1NC(=CC=O)CC1=O 107324180 573507727 /nfs/dbraw/zinc/50/77/27/573507727.db2.gz FLUYFERQQXCOJX-UHFFFAOYSA-N 0 0 140.142 -0.133 10 30 ABEERN N#CCC[C@H](C#N)CNCC(N)=O 308397283 573511013 /nfs/dbraw/zinc/51/10/13/573511013.db2.gz FPNIZHLMUOEDQM-SSDOTTSWSA-N 0 0 180.211 -0.495 10 30 ABEERN N#C[C@@H]1CC(=O)NC(=O)[C@@H]1CCO 259482912 573511731 /nfs/dbraw/zinc/51/17/31/573511731.db2.gz CCCYBAFZUFIQRO-NTSWFWBYSA-N 0 0 182.179 -0.829 10 30 ABEERN CC(C)[C@@]1(C(N)=O)CO1 211876046 573509693 /nfs/dbraw/zinc/50/96/93/573509693.db2.gz MQFQHBOWTAHGGO-ZCFIWIBFSA-N 0 0 129.159 -0.103 10 30 ABEERN N#C[C@H]1CC(=O)NC(=O)[C@@H]1CCO 259482913 573509706 /nfs/dbraw/zinc/50/97/06/573509706.db2.gz CCCYBAFZUFIQRO-PHDIDXHHSA-N 0 0 182.179 -0.829 10 30 ABEERN CC[C@H](O)C[C@H](O)C=O 224219328 573509747 /nfs/dbraw/zinc/50/97/47/573509747.db2.gz UHLKVNOOURONLY-WDSKDSINSA-N 0 0 132.159 -0.293 10 30 ABEERN COC1=C(N)C(=O)C(C)=CC1=O 238421412 573509791 /nfs/dbraw/zinc/50/97/91/573509791.db2.gz XRYYQAKFCMOJLL-UHFFFAOYSA-N 0 0 167.164 -0.099 10 30 ABEERN C[C@@](N)(C=O)c1ccc(=O)[nH]c1 238420346 573509796 /nfs/dbraw/zinc/50/97/96/573509796.db2.gz QGZILMDLCUFUCT-HTRCEHHLSA-N 0 0 166.180 -0.314 10 30 ABEERN O=CC1(O)CC1 107323466 573509936 /nfs/dbraw/zinc/50/99/36/573509936.db2.gz PEDSSYSZXFKUEG-UHFFFAOYSA-N 0 0 86.090 -0.290 10 30 ABEERN Cn1cnc(/C(N)=N\O)c1 107324196 573510201 /nfs/dbraw/zinc/51/02/01/573510201.db2.gz VBTNNHSENRMJIE-UHFFFAOYSA-N 0 0 140.146 -0.485 10 30 ABEERN C[C@@](N)(C=O)c1ccc(=O)[nH]c1 238420367 573510234 /nfs/dbraw/zinc/51/02/34/573510234.db2.gz QGZILMDLCUFUCT-POYBYMJQSA-N 0 0 166.180 -0.314 10 30 ABEERN Cc1cc(/C(N)=N\O)ncn1 107325426 573511675 /nfs/dbraw/zinc/51/16/75/573511675.db2.gz GTNYJFCEXPFHQY-UHFFFAOYSA-N 0 0 152.157 -0.120 10 30 ABEERN NC(Cc1cc[nH]n1)=NO 107324193 573510499 /nfs/dbraw/zinc/51/04/99/573510499.db2.gz VFIVHRGNAAQDAN-UHFFFAOYSA-N 0 0 140.146 -0.301 10 30 ABEERN N#CCCNC(=O)[C@H]1C[C@H]1[N+](=O)[O-] 308396571 573510504 /nfs/dbraw/zinc/51/05/04/573510504.db2.gz DYICMTMHCIABNK-NTSWFWBYSA-N 0 0 183.167 -0.319 10 30 ABEERN N#CCCNC(=O)[C@H]1C[C@@H]1[N+](=O)[O-] 308396575 573510585 /nfs/dbraw/zinc/51/05/85/573510585.db2.gz DYICMTMHCIABNK-WDSKDSINSA-N 0 0 183.167 -0.319 10 30 ABEERN C=CCO[C@@H]1CCN(C(=O)CO)C1 308396596 573510642 /nfs/dbraw/zinc/51/06/42/573510642.db2.gz FBGAFGNAUKWXHO-MRVPVSSYSA-N 0 0 185.223 -0.218 10 30 ABEERN CNC(=O)[C@@H](C)NC(=O)CCC=O 308396589 573510787 /nfs/dbraw/zinc/51/07/87/573510787.db2.gz DOQNRIOONVGTDV-ZCFIWIBFSA-N 0 0 186.211 -0.784 10 30 ABEERN CNC(=O)[C@H](C)NC(=O)CCC=O 308396585 573510911 /nfs/dbraw/zinc/51/09/11/573510911.db2.gz DOQNRIOONVGTDV-LURJTMIESA-N 0 0 186.211 -0.784 10 30 ABEERN C=CCNC(=O)Cn1ccncc1=O 308602462 573510948 /nfs/dbraw/zinc/51/09/48/573510948.db2.gz VGOXOJZOKMAUJT-UHFFFAOYSA-N 0 0 193.206 -0.455 10 30 ABEERN N#CCCNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] 308396574 573511935 /nfs/dbraw/zinc/51/19/35/573511935.db2.gz DYICMTMHCIABNK-RITPCOANSA-N 0 0 183.167 -0.319 10 30 ABEERN O=C1N[C@@H]2C=CC(=O)[C@@H]2O1 224211877 573511069 /nfs/dbraw/zinc/51/10/69/573511069.db2.gz VMLANYCAIHKRKW-NQXXGFSBSA-N 0 0 139.110 -0.398 10 30 ABEERN CC(=O)N[C@@]1(C#N)CCCNC1 222693451 573511531 /nfs/dbraw/zinc/51/15/31/573511531.db2.gz IJABMLVULWTKHQ-MRVPVSSYSA-N 0 0 167.212 -0.232 10 30 ABEERN N#CC1(CN2CCOCC2)COC1 258721483 573511578 /nfs/dbraw/zinc/51/15/78/573511578.db2.gz UEBOHLUKYTZWRK-UHFFFAOYSA-N 0 0 182.223 -0.141 10 30 ABEERN N#C[C@@H]1CN(C2COC2)CCO1 259482380 573511594 /nfs/dbraw/zinc/51/15/94/573511594.db2.gz ALJMPROOKBATAF-MRVPVSSYSA-N 0 0 168.196 -0.390 10 30 ABEERN Cn1nccc1C/C(N)=N/O 107326204 573511683 /nfs/dbraw/zinc/51/16/83/573511683.db2.gz QBHSRKJYQZZMIG-UHFFFAOYSA-N 0 0 154.173 -0.291 10 30 ABEERN N#CCC[C@@H](C#N)CNCC(N)=O 308397284 573511811 /nfs/dbraw/zinc/51/18/11/573511811.db2.gz FPNIZHLMUOEDQM-ZETCQYMHSA-N 0 0 180.211 -0.495 10 30 ABEERN 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573740549 /nfs/dbraw/zinc/74/05/49/573740549.db2.gz RNZOSZWRGGRFJS-DAXSKMNVSA-N 0 0 184.195 -0.529 10 30 ABEERN CC(=O)N(C)CN=N[N+](=O)[O-] 223518568 573740602 /nfs/dbraw/zinc/74/06/02/573740602.db2.gz GGAHJAFZWNOAAX-HWKANZROSA-N 0 0 160.133 -0.811 10 30 ABEERN O=C1CCN(C(=O)CS)CCN1 84004862 573740771 /nfs/dbraw/zinc/74/07/71/573740771.db2.gz OSFWNZXDSGUPIP-UHFFFAOYSA-N 0 0 188.252 -0.735 10 30 ABEERN C=C[C@@H]1C(=O)N[C@H]1OC(C)=O 238072455 573741074 /nfs/dbraw/zinc/74/10/74/573741074.db2.gz ZYWPTCLYCUQESM-VDTYLAMSSA-N 0 0 155.153 -0.192 10 30 ABEERN O=C(CS)NC[C@@H]1CCC(=O)N1 84005214 573741093 /nfs/dbraw/zinc/74/10/93/573741093.db2.gz FIPXRLFPAGBFJI-YFKPBYRVSA-N 0 0 188.252 -0.689 10 30 ABEERN C=C[C@H]1C(=O)N[C@H]1OC(C)=O 238072366 573741162 /nfs/dbraw/zinc/74/11/62/573741162.db2.gz ZYWPTCLYCUQESM-FSPLSTOPSA-N 0 0 155.153 -0.192 10 30 ABEERN CC[C@H](CC#N)NC(=O)NCCO 308428302 573741296 /nfs/dbraw/zinc/74/12/96/573741296.db2.gz SDAZKXKRISAJGT-SSDOTTSWSA-N 0 0 185.227 -0.030 10 30 ABEERN C[C@@H](CO)CNC(=O)CS 84005325 573741312 /nfs/dbraw/zinc/74/13/12/573741312.db2.gz XMVJSQYVALTEIW-RXMQYKEDSA-N 0 0 163.242 -0.339 10 30 ABEERN C[C@H](CO)CNC(=O)CS 84005322 573741563 /nfs/dbraw/zinc/74/15/63/573741563.db2.gz XMVJSQYVALTEIW-YFKPBYRVSA-N 0 0 163.242 -0.339 10 30 ABEERN N#CCCCn1c(=O)cc[nH]c1=O 108292171 573741722 /nfs/dbraw/zinc/74/17/22/573741722.db2.gz NHPDDJGPHSXINF-UHFFFAOYSA-N 0 0 179.179 -0.160 10 30 ABEERN CC(=O)NC1=CC(=O)CC1=O 238074027 573741780 /nfs/dbraw/zinc/74/17/80/573741780.db2.gz YOXKIUPHGFCKGO-UHFFFAOYSA-N 0 0 153.137 -0.452 10 30 ABEERN O=C(CS)NC[C@H]1CCC(=O)N1 84005217 573741783 /nfs/dbraw/zinc/74/17/83/573741783.db2.gz FIPXRLFPAGBFJI-RXMQYKEDSA-N 0 0 188.252 -0.689 10 30 ABEERN CC[C@@H](CC#N)NC(=O)NCCO 308428306 573741808 /nfs/dbraw/zinc/74/18/08/573741808.db2.gz SDAZKXKRISAJGT-ZETCQYMHSA-N 0 0 185.227 -0.030 10 30 ABEERN O=C(CS)N1CCn2cnnc2C1 84005248 573741955 /nfs/dbraw/zinc/74/19/55/573741955.db2.gz SNIAYKFNAFJICV-UHFFFAOYSA-N 0 0 198.251 -0.450 10 30 ABEERN C#CC[C@@H](O)CNC(=O)C#C 642834533 573741975 /nfs/dbraw/zinc/74/19/75/573741975.db2.gz BXXWAJIHMTZETE-SSDOTTSWSA-N 0 0 151.165 -0.880 10 30 ABEERN O=C1CN(C(=O)CS)CCCN1 84005349 573742234 /nfs/dbraw/zinc/74/22/34/573742234.db2.gz ISPKWTAZPGAKEU-UHFFFAOYSA-N 0 0 188.252 -0.735 10 30 ABEERN CC(CCCO)=NNCC(N)=O 393500945 573742435 /nfs/dbraw/zinc/74/24/35/573742435.db2.gz KUHGSHNZYQRTHX-UHFFFAOYSA-N 0 0 173.216 -0.790 10 30 ABEERN CN1CCN(C(=O)CS)CC1=O 84005267 573743368 /nfs/dbraw/zinc/74/33/68/573743368.db2.gz HRMFCYOWIGLSLP-UHFFFAOYSA-N 0 0 188.252 -0.783 10 30 ABEERN C=C[C@H](CO)NC(=O)c1ccno1 393560894 573743472 /nfs/dbraw/zinc/74/34/72/573743472.db2.gz BCKYMMIWBOWLOW-ZCFIWIBFSA-N 0 0 182.179 -0.049 10 30 ABEERN C[C@H](CO)N1CCCC(=O)O1 258419938 573743628 /nfs/dbraw/zinc/74/36/28/573743628.db2.gz BVHJDYZLEGGTMM-ZCFIWIBFSA-N 0 0 159.185 -0.079 10 30 ABEERN C[C@@H]1C(=O)NCCN1C(=O)CS 84004984 573743764 /nfs/dbraw/zinc/74/37/64/573743764.db2.gz VEGORZSFRKPOBS-RXMQYKEDSA-N 0 0 188.252 -0.737 10 30 ABEERN C[C@@H](O)CCNC(=O)CS 84005303 573743908 /nfs/dbraw/zinc/74/39/08/573743908.db2.gz HQZJBGWRKJWCIE-RXMQYKEDSA-N 0 0 163.242 -0.197 10 30 ABEERN Cn1nccc1CNC(=O)CS 84004965 573743923 /nfs/dbraw/zinc/74/39/23/573743923.db2.gz LTWQPZYGUAMJNW-UHFFFAOYSA-N 0 0 185.252 -0.034 10 30 ABEERN C[C@@H](CO)N1CCCC(=O)O1 258419936 573743968 /nfs/dbraw/zinc/74/39/68/573743968.db2.gz BVHJDYZLEGGTMM-LURJTMIESA-N 0 0 159.185 -0.079 10 30 ABEERN C#CCCCN1C(=O)[C@H](OC)[C@@H]1C=O 214903662 573744056 /nfs/dbraw/zinc/74/40/56/573744056.db2.gz STJGYNCVNLZPPY-DTWKUNHWSA-N 0 0 195.218 -0.176 10 30 ABEERN C=CCO[C@@H]1O[C@H](CO)C=C[C@H]1O 393589304 573745157 /nfs/dbraw/zinc/74/51/57/573745157.db2.gz JLTDLWPAJULOLG-DJLDLDEBSA-N 0 0 186.207 -0.177 10 30 ABEERN C[C@@H](C=O)N1CCOC[C@H]1C#N 259619518 573745074 /nfs/dbraw/zinc/74/50/74/573745074.db2.gz HVYOONVMEBBOKB-JGVFFNPUSA-N 0 0 168.196 -0.202 10 30 ABEERN C[C@H](C#N)CN1CC[NH2+]C[C@@H]1C(=O)[O-] 84024121 573746660 /nfs/dbraw/zinc/74/66/60/573746660.db2.gz CUSSBWWUZQLVBW-HTQZYQBOSA-N 0 0 197.238 -0.496 10 30 ABEERN C=C[C@@H](CO)NC(=O)c1ccno1 393560893 573746730 /nfs/dbraw/zinc/74/67/30/573746730.db2.gz BCKYMMIWBOWLOW-LURJTMIESA-N 0 0 182.179 -0.049 10 30 ABEERN C=CCO[C@@H]1O[C@H](CO)C=C[C@@H]1O 393589305 573746977 /nfs/dbraw/zinc/74/69/77/573746977.db2.gz JLTDLWPAJULOLG-XHNCKOQMSA-N 0 0 186.207 -0.177 10 30 ABEERN COCOC[C@@H]1OCO[C@@H]1C=O 238343397 573749823 /nfs/dbraw/zinc/74/98/23/573749823.db2.gz PIMIATIKNFYSFW-RQJHMYQMSA-N 0 0 176.168 -0.453 10 30 ABEERN CC(C)(CO)NC(=O)NCC#N 217264546 573749898 /nfs/dbraw/zinc/74/98/98/573749898.db2.gz FRXNNSSRKWJOAV-UHFFFAOYSA-N 0 0 171.200 -0.420 10 30 ABEERN N#CCCN1CC[NH2+]C[C@H]1C(=O)[O-] 84024116 573748664 /nfs/dbraw/zinc/74/86/64/573748664.db2.gz AHBGNZAGYXEYEF-ZETCQYMHSA-N 0 0 183.211 -0.742 10 30 ABEERN C[C@H](C#N)C(=O)NC1CC(C(N)=O)C1 716775627 573749251 /nfs/dbraw/zinc/74/92/51/573749251.db2.gz XZDPEGMRUHAIRP-GRQBKTHUSA-N 0 0 195.222 -0.474 10 30 ABEERN C=CCN1CNC(=N)N(C#N)C1 238066292 573749282 /nfs/dbraw/zinc/74/92/82/573749282.db2.gz BJXNNIKQRUHUOQ-UHFFFAOYSA-N 0 0 165.200 -0.290 10 30 ABEERN C=C(C)C(=O)O[C@H]1CC(=O)N1 238067302 573749510 /nfs/dbraw/zinc/74/95/10/573749510.db2.gz VTZSGUMDRHGWHO-LURJTMIESA-N 0 0 155.153 -0.048 10 30 ABEERN CC(=O)C1=COCCN1C=O 238065839 573749673 /nfs/dbraw/zinc/74/96/73/573749673.db2.gz QUMLNKYEDHZOCS-UHFFFAOYSA-N 0 0 155.153 -0.095 10 30 ABEERN C=C(C)C(=O)NCNC(C)=O 238063950 573749544 /nfs/dbraw/zinc/74/95/44/573749544.db2.gz OEBRNCQHZNYDOZ-UHFFFAOYSA-N 0 0 156.185 -0.228 10 30 ABEERN CCOC(=O)CCNC(=O)NCC#N 217264553 573749742 /nfs/dbraw/zinc/74/97/42/573749742.db2.gz QUXFVIVOWHATRL-UHFFFAOYSA-N 0 0 199.210 -0.238 10 30 ABEERN N#CCCN1CC[NH2+]C[C@@H]1C(=O)[O-] 84024118 573749777 /nfs/dbraw/zinc/74/97/77/573749777.db2.gz AHBGNZAGYXEYEF-SSDOTTSWSA-N 0 0 183.211 -0.742 10 30 ABEERN C#CC(=O)NC(C)=O 238065203 573751781 /nfs/dbraw/zinc/75/17/81/573751781.db2.gz JVVXOJKJNHVNAM-UHFFFAOYSA-N 0 0 111.100 -0.718 10 30 ABEERN C=CCNC(=O)N1CCOCN1 238068338 573752465 /nfs/dbraw/zinc/75/24/65/573752465.db2.gz AAJHSPNIOHOPJY-UHFFFAOYSA-N 0 0 171.200 -0.324 10 30 ABEERN C[C@@]1(O)C=CC(=O)C1=O 238499319 573752814 /nfs/dbraw/zinc/75/28/14/573752814.db2.gz ZIHVRJYTUYRADT-ZCFIWIBFSA-N 0 0 126.111 -0.555 10 30 ABEERN N#Cc1ncn(-c2ncncc2C#N)n1 308789003 573752901 /nfs/dbraw/zinc/75/29/01/573752901.db2.gz CJIWUFWYKJFJBT-UHFFFAOYSA-N 0 0 197.161 -0.199 10 30 ABEERN O=C1[C@H]2CC[C@@H]2C(=O)N1CC#CCO 717551663 573753016 /nfs/dbraw/zinc/75/30/16/573753016.db2.gz HFXNXKATZMOVHM-YUMQZZPRSA-N 0 0 193.202 -0.623 10 30 ABEERN C=CCOC1=NS(=O)(=O)CCN1 238079344 573753082 /nfs/dbraw/zinc/75/30/82/573753082.db2.gz JGVMCBKQDGIMDV-UHFFFAOYSA-N 0 0 190.224 -0.522 10 30 ABEERN N#C[N-]C(=O)[C@@H]1CC[C@@H](C[NH3+])O1 87048067 573757904 /nfs/dbraw/zinc/75/79/04/573757904.db2.gz FSSHDNAQJKNXAV-WDSKDSINSA-N 0 0 169.184 -0.070 10 30 ABEERN C[C@@H]1CNC(=O)N(CC=O)C1 108331570 573757991 /nfs/dbraw/zinc/75/79/91/573757991.db2.gz BDGNECUNVLGDPY-ZCFIWIBFSA-N 0 0 156.185 -0.153 10 30 ABEERN CCN1CCN(CC=O)C1=O 108331575 573758045 /nfs/dbraw/zinc/75/80/45/573758045.db2.gz PEXUDZVTTJXUEZ-UHFFFAOYSA-N 0 0 156.185 -0.057 10 30 ABEERN C[C@@H]1C(=O)NC(=O)N1CC=O 108331553 573758085 /nfs/dbraw/zinc/75/80/85/573758085.db2.gz CWQYNOIIRUIPKC-SCSAIBSYSA-N 0 0 156.141 -0.874 10 30 ABEERN N#C[N-]C(=O)[C@@H]1CC[C@H](C[NH3+])O1 87048071 573758359 /nfs/dbraw/zinc/75/83/59/573758359.db2.gz FSSHDNAQJKNXAV-RITPCOANSA-N 0 0 169.184 -0.070 10 30 ABEERN C[C@H](C=O)CO 79166058 573758443 /nfs/dbraw/zinc/75/84/43/573758443.db2.gz JTMCAHGCWBGWRV-SCSAIBSYSA-N 0 0 88.106 -0.186 10 30 ABEERN C[C@H]1CNC(=O)CN1CC=O 108331580 573758474 /nfs/dbraw/zinc/75/84/74/573758474.db2.gz DYBBPODCGNJETO-LURJTMIESA-N 0 0 156.185 -0.994 10 30 ABEERN C#CCN(CC)C[C@H]([NH3+])C(=O)[O-] 130971325 573758669 /nfs/dbraw/zinc/75/86/69/573758669.db2.gz USNYMCOEYRBIOG-ZETCQYMHSA-N 0 0 170.212 -0.647 10 30 ABEERN C#CCN(C)S(=O)(=O)CCCO 130980127 573758704 /nfs/dbraw/zinc/75/87/04/573758704.db2.gz CTDXRCSQSHKRFD-UHFFFAOYSA-N 0 0 191.252 -0.736 10 30 ABEERN O=CCCN1CCCNC1=O 108331588 573758735 /nfs/dbraw/zinc/75/87/35/573758735.db2.gz VRIXFXMDQZMYAC-UHFFFAOYSA-N 0 0 156.185 -0.009 10 30 ABEERN Nc1cnc(NCC#CCO)nc1 717553320 573758997 /nfs/dbraw/zinc/75/89/97/573758997.db2.gz ZPJSAPPDFQVBHR-UHFFFAOYSA-N 0 0 178.195 -0.534 10 30 ABEERN CC(C)(C)NC(=O)[C@@H](C#N)C(N)=O 238097707 573759435 /nfs/dbraw/zinc/75/94/35/573759435.db2.gz AEBXHJWYRYFIDR-YFKPBYRVSA-N 0 0 183.211 -0.474 10 30 ABEERN CC(=O)NC1=CC(=O)C(=O)C(O)=C1 238077150 573759684 /nfs/dbraw/zinc/75/96/84/573759684.db2.gz WSBUITHFWSWEMP-UHFFFAOYSA-N 0 0 181.147 -0.400 10 30 ABEERN C[C@H]1CNC(=O)N(CC=O)C1 108331571 573759744 /nfs/dbraw/zinc/75/97/44/573759744.db2.gz BDGNECUNVLGDPY-LURJTMIESA-N 0 0 156.185 -0.153 10 30 ABEERN O=CCCN1CCC1=O 108331010 573759790 /nfs/dbraw/zinc/75/97/90/573759790.db2.gz NLHFSPQBIAETRS-UHFFFAOYSA-N 0 0 127.143 -0.192 10 30 ABEERN C[C@H](C=O)CN1C(=O)CCC1=O 108332710 573760823 /nfs/dbraw/zinc/76/08/23/573760823.db2.gz GHEWEIXJSZZQJN-LURJTMIESA-N 0 0 169.180 -0.030 10 30 ABEERN CCOC(=O)NCC#CCO 717554753 573760836 /nfs/dbraw/zinc/76/08/36/573760836.db2.gz WUBIPCPAIKJQSI-UHFFFAOYSA-N 0 0 157.169 -0.272 10 30 ABEERN C[C@@H]1CN(CCC=O)CC(=O)N1 108333075 573761014 /nfs/dbraw/zinc/76/10/14/573761014.db2.gz AQLYYOWAMNMOMP-SSDOTTSWSA-N 0 0 170.212 -0.604 10 30 ABEERN C[C@@H](C=O)CN1C(=O)C=CC1=O 108332248 573761100 /nfs/dbraw/zinc/76/11/00/573761100.db2.gz XPNFEKXOTVLNLH-ZCFIWIBFSA-N 0 0 167.164 -0.254 10 30 ABEERN CC(=O)O[C@H](CO)CC#N 238087003 573761355 /nfs/dbraw/zinc/76/13/55/573761355.db2.gz VFWYVTOZQBDQLM-LURJTMIESA-N 0 0 143.142 -0.176 10 30 ABEERN O=S1CCN(CCS)CC1 87072801 573761464 /nfs/dbraw/zinc/76/14/64/573761464.db2.gz KADOOPQBLHXCBK-UHFFFAOYSA-N 0 0 179.310 -0.020 10 30 ABEERN C[C@H]1CN(CCC=O)CC(=O)N1 108333078 573762876 /nfs/dbraw/zinc/76/28/76/573762876.db2.gz AQLYYOWAMNMOMP-ZETCQYMHSA-N 0 0 170.212 -0.604 10 30 ABEERN 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