smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)NC(=O)[C@H](C)NCC(N)=O 20360762 571676301 /nfs/dbraw/zinc/67/63/01/571676301.db2.gz VVFYKMJAHBXRIN-LURJTMIESA-N 0 1 187.243 -1.026 10 0 AAAEMN NC(=O)c1c[nH]nc1C(N)=O 22007263 571683022 /nfs/dbraw/zinc/68/30/22/571683022.db2.gz PZJLXGCJHYJOIP-UHFFFAOYSA-N 0 1 154.129 -1.393 10 0 AAAEMN CNC(=O)CN[C@@H](C)C(N)=O 37116287 571689717 /nfs/dbraw/zinc/68/97/17/571689717.db2.gz HHEMFIFGPQBXKS-BYPYZUCNSA-N 0 1 159.189 -1.804 10 0 AAAEMN CNC(=O)CN[C@H](C)C(N)=O 37116288 571689591 /nfs/dbraw/zinc/68/95/91/571689591.db2.gz HHEMFIFGPQBXKS-SCSAIBSYSA-N 0 1 159.189 -1.804 10 0 AAAEMN CN(C(CO)CO)[C@@H]1CCNC1=O 687716588 571697112 /nfs/dbraw/zinc/69/71/12/571697112.db2.gz OXKFTIJIUMVCJH-SSDOTTSWSA-N 0 1 188.227 -1.840 10 0 AAAEMN CN(C(CO)CO)[C@H]1CCNC1=O 687716589 571698317 /nfs/dbraw/zinc/69/83/17/571698317.db2.gz OXKFTIJIUMVCJH-ZETCQYMHSA-N 0 1 188.227 -1.840 10 0 AAAEMN COC(=O)/C=C/CNCC(N)=O 393387739 571699933 /nfs/dbraw/zinc/69/99/33/571699933.db2.gz QZAWGBLKRYDWPS-NSCUHMNNSA-N 0 1 172.184 -1.210 10 0 AAAEMN COC(=O)/C=C\CNCC(N)=O 393387732 571703533 /nfs/dbraw/zinc/70/35/33/571703533.db2.gz QZAWGBLKRYDWPS-IHWYPQMZSA-N 0 1 172.184 -1.210 10 0 AAAEMN Cn1nnc(CNC[C@@H](N)C(N)=O)n1 398072059 571718685 /nfs/dbraw/zinc/71/86/85/571718685.db2.gz JLNKLEXTUBOREQ-SCSAIBSYSA-N 0 1 199.218 -2.888 10 0 AAAEMN CNC(=O)C1CNCCS1(=O)=O 214129001 571719894 /nfs/dbraw/zinc/71/98/94/571719894.db2.gz WAQPDECNNQEWIC-YFKPBYRVSA-N 0 1 192.240 -1.881 10 0 AAAEMN CNC(=O)C1CNCCS1(=O)=O 214129059 571720254 /nfs/dbraw/zinc/72/02/54/571720254.db2.gz WAQPDECNNQEWIC-RXMQYKEDSA-N 0 1 192.240 -1.881 10 0 AAAEMN C[NH2+]CC(=O)N(C)Cc1nnc[n-]1 70645653 571721232 /nfs/dbraw/zinc/72/12/32/571721232.db2.gz OBTVUTVVYNQHBD-UHFFFAOYSA-N 0 1 183.215 -1.018 10 0 AAAEMN NC(=O)C[C@H]1CCN(CC(N)=O)C1 139576064 571721977 /nfs/dbraw/zinc/72/19/77/571721977.db2.gz VJBMZFLBFXTGRG-ZCFIWIBFSA-N 0 1 185.227 -1.331 10 0 AAAEMN NC[C@@H]1CNC(=O)CS1(=O)=O 214182050 571728007 /nfs/dbraw/zinc/72/80/07/571728007.db2.gz GYFTVGBKNIRVEI-SCSAIBSYSA-N 0 1 178.213 -2.142 10 0 AAAEMN NC[C@H]1CNC(=O)CS1(=O)=O 214181994 571729078 /nfs/dbraw/zinc/72/90/78/571729078.db2.gz GYFTVGBKNIRVEI-BYPYZUCNSA-N 0 1 178.213 -2.142 10 0 AAAEMN NCc1nnc2n1CCCN2 24422662 571731511 /nfs/dbraw/zinc/73/15/11/571731511.db2.gz XZORKQLOOXVMFW-UHFFFAOYSA-N 0 1 153.189 -1.077 10 0 AAAEMN CN(C)C[C@H](Cc1ncnn1C)NN 229447071 571741037 /nfs/dbraw/zinc/74/10/37/571741037.db2.gz KRCIHFBQRRUCNK-ZETCQYMHSA-N 0 1 198.274 -1.249 10 0 AAAEMN Cn1nccc1CNC[C@H](O)CO 70905059 571739287 /nfs/dbraw/zinc/73/92/87/571739287.db2.gz HMUDXKZPEDFJEP-QMMMGPOBSA-N 0 1 185.227 -1.137 10 0 AAAEMN CN(C=O)c1c(N)nc(N)[nH]c1=O 18188714 571740936 /nfs/dbraw/zinc/74/09/36/571740936.db2.gz CGWDNAFNQOBSCK-UHFFFAOYSA-N 0 1 183.171 -1.473 10 0 endogenous,in-man AAAEMN OCC1=CCN2C[C@H](O)[C@H](O)[C@@H]12 899205 571740959 /nfs/dbraw/zinc/74/09/59/571740959.db2.gz VMWCRDCGNVMCGJ-RNJXMRFFSA-N 0 1 171.196 -1.675 10 0 biogenic AAAEMN CNC(=O)C[C@H]1CNCCN1C(C)=O 214279438 571743020 /nfs/dbraw/zinc/74/30/20/571743020.db2.gz CDMNNOSRDIHEKB-QMMMGPOBSA-N 0 1 199.254 -1.057 10 0 AAAEMN CNC(=O)C[C@@H]1CNCCN1C(C)=O 214279493 571743741 /nfs/dbraw/zinc/74/37/41/571743741.db2.gz CDMNNOSRDIHEKB-MRVPVSSYSA-N 0 1 199.254 -1.057 10 0 AAAEMN C[C@@H](O)CN1CCN(N)CC1 138801523 571744951 /nfs/dbraw/zinc/74/49/51/571744951.db2.gz GFYHLQCKVVUBSK-SSDOTTSWSA-N 0 1 159.233 -1.142 10 0 AAAEMN C[C@H](O)CN1CCN(N)CC1 138801435 571745233 /nfs/dbraw/zinc/74/52/33/571745233.db2.gz GFYHLQCKVVUBSK-ZETCQYMHSA-N 0 1 159.233 -1.142 10 0 AAAEMN C[N@@H+](CC(N)=O)C[C@](C)(O)C(=O)[O-] 70714203 571745847 /nfs/dbraw/zinc/74/58/47/571745847.db2.gz FWFAGVZMRFVRGQ-ZETCQYMHSA-N 0 1 190.199 -1.761 10 0 AAAEMN C[N@@H+](CC(N)=O)C[C@@](C)(O)C(=O)[O-] 70714202 571746487 /nfs/dbraw/zinc/74/64/87/571746487.db2.gz FWFAGVZMRFVRGQ-SSDOTTSWSA-N 0 1 190.199 -1.761 10 0 AAAEMN C[C@H]([NH3+])[P@](=O)([O-])C[C@@H]([NH3+])C(=O)[O-] 13886675 571751058 /nfs/dbraw/zinc/75/10/58/571751058.db2.gz AXKXPMFBVVBMIO-QWWZWVQMSA-N 0 1 196.143 -1.027 10 0 AAAEMN CCOC(=O)C(=O)NCc1nnc[nH]1 70820620 571758250 /nfs/dbraw/zinc/75/82/50/571758250.db2.gz VXXZZPBAMTYYKE-UHFFFAOYSA-N 0 1 198.182 -1.016 10 0 AAAEMN C[C@H](N)Nc1nc(N)c(N)c(N)n1 205166446 571758059 /nfs/dbraw/zinc/75/80/59/571758059.db2.gz MUSYOPNOQVWSBF-UWTATZPHSA-N 0 1 183.219 -1.060 10 0 AAAEMN CN(CC(N)=O)CC(N)=S 37251032 571759590 /nfs/dbraw/zinc/75/95/90/571759590.db2.gz HULDOSZYFUWTTN-UHFFFAOYSA-N 0 1 161.230 -1.310 10 0 AAAEMN CNC(=O)CN(C)C(=O)CN 37249348 571759939 /nfs/dbraw/zinc/75/99/39/571759939.db2.gz JCWLIEDKRKGJJU-UHFFFAOYSA-N 0 1 159.189 -1.851 10 0 AAAEMN C[C@@H](N)Nc1nc(N)c(N)c(N)n1 205166427 571759951 /nfs/dbraw/zinc/75/99/51/571759951.db2.gz MUSYOPNOQVWSBF-REOHCLBHSA-N 0 1 183.219 -1.060 10 0 AAAEMN C[C@@H]1NC(CO)C(=O)[C@H](O)[C@H]1O 26573768 571767361 /nfs/dbraw/zinc/76/73/61/571767361.db2.gz NNPQTLQVHYCKMM-DOAVWBMOSA-N 0 1 175.184 -2.096 10 0 AAAEMN NC[C@H]([NH2+]C[C@@H](O)C1CC1)C(=O)[O-] 301004057 571767749 /nfs/dbraw/zinc/76/77/49/571767749.db2.gz LADCNHKNLWCZGE-NKWVEPMBSA-N 0 1 188.227 -1.241 10 0 AAAEMN N=c1nc2c(n[n-]1)C[NH2+]C2 18531331 571768163 /nfs/dbraw/zinc/76/81/63/571768163.db2.gz GALBDZVNQFURLC-UHFFFAOYSA-N 0 1 137.146 -1.113 10 0 AAAEMN C[C@H]1CN[C@@H](N)[C@H](O)[C@H]1O 26568841 571768838 /nfs/dbraw/zinc/76/88/38/571768838.db2.gz MUZQQSPLJRMNHT-UNTFVMJOSA-N 0 1 146.190 -1.768 10 0 AAAEMN C[C@H]1NC(CO)C(=O)[C@H](O)[C@H]1O 26573771 571768952 /nfs/dbraw/zinc/76/89/52/571768952.db2.gz NNPQTLQVHYCKMM-VYNVVFCLSA-N 0 1 175.184 -2.096 10 0 AAAEMN C[C@@H]1CN[C@@H](N)[C@H](O)[C@@H]1O 26568833 571769092 /nfs/dbraw/zinc/76/90/92/571769092.db2.gz MUZQQSPLJRMNHT-KVTDHHQDSA-N 0 1 146.190 -1.768 10 0 AAAEMN C[C@H]1NC(CO)C(=O)[C@H](O)[C@@H]1O 26573766 571769231 /nfs/dbraw/zinc/76/92/31/571769231.db2.gz NNPQTLQVHYCKMM-SHUUEZRQSA-N 0 1 175.184 -2.096 10 0 AAAEMN NC[C@@H]([NH2+]C[C@H](O)C1CC1)C(=O)[O-] 301004060 571769378 /nfs/dbraw/zinc/76/93/78/571769378.db2.gz LADCNHKNLWCZGE-RQJHMYQMSA-N 0 1 188.227 -1.241 10 0 AAAEMN C[C@@H]1CN[C@@H](N)[C@H](O)[C@H]1O 26568839 571769521 /nfs/dbraw/zinc/76/95/21/571769521.db2.gz MUZQQSPLJRMNHT-JGWLITMVSA-N 0 1 146.190 -1.768 10 0 AAAEMN C[C@@H]1NC(CO)C(=O)[C@H](O)[C@@H]1O 26573764 571769809 /nfs/dbraw/zinc/76/98/09/571769809.db2.gz NNPQTLQVHYCKMM-UISOVIGQSA-N 0 1 175.184 -2.096 10 0 AAAEMN C[C@H]1CN[C@@H](N)[C@H](O)[C@@H]1O 26568836 571769869 /nfs/dbraw/zinc/76/98/69/571769869.db2.gz MUZQQSPLJRMNHT-SLPGGIOYSA-N 0 1 146.190 -1.768 10 0 AAAEMN NC[C@@H]([NH2+]C[C@@H](O)C1CC1)C(=O)[O-] 301004059 571770573 /nfs/dbraw/zinc/77/05/73/571770573.db2.gz LADCNHKNLWCZGE-RNFRBKRXSA-N 0 1 188.227 -1.241 10 0 AAAEMN NC[C@H]([NH2+]C[C@H](O)C1CC1)C(=O)[O-] 301004055 571770772 /nfs/dbraw/zinc/77/07/72/571770772.db2.gz LADCNHKNLWCZGE-BQBZGAKWSA-N 0 1 188.227 -1.241 10 0 AAAEMN CCO[C@@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O 26952934 571776434 /nfs/dbraw/zinc/77/64/34/571776434.db2.gz COPXNZORHSITGP-WCTZXXKLSA-N 0 1 191.227 -1.923 10 0 AAAEMN C[N@H+](CC(=O)[O-])C[C@@H](O)CO 39058340 571777203 /nfs/dbraw/zinc/77/72/03/571777203.db2.gz PMSRESSOZRBDAN-RXMQYKEDSA-N 0 1 163.173 -1.644 10 0 AAAEMN Oc1nc2ncnc-2c(O)n1O 1607425 571778635 /nfs/dbraw/zinc/77/86/35/571778635.db2.gz YZPQBXJOXULXHS-UHFFFAOYSA-N 0 1 168.112 -1.410 10 0 AAAEMN O=c1cnn(C/C=C/CO)c(=O)[nH]1 1647361 571781790 /nfs/dbraw/zinc/78/17/90/571781790.db2.gz GQIUPNCBCINRQN-OWOJBTEDSA-N 0 1 183.167 -1.520 10 0 AAAEMN NC[C@@H]([NH2+]C1(CO)CC1)C(=O)[O-] 301009385 571780649 /nfs/dbraw/zinc/78/06/49/571780649.db2.gz LTSPWPJZUQAPIK-RXMQYKEDSA-N 0 1 174.200 -1.487 10 0 AAAEMN NC[C@H]([NH2+]C1(CO)CC1)C(=O)[O-] 301009388 571780800 /nfs/dbraw/zinc/78/08/00/571780800.db2.gz LTSPWPJZUQAPIK-YFKPBYRVSA-N 0 1 174.200 -1.487 10 0 AAAEMN OC[C@@H]1NC[C@H](O)C(F)(F)[C@@H]1O 140100376 571782397 /nfs/dbraw/zinc/78/23/97/571782397.db2.gz UJGAXUPZFQHREZ-VAYJURFESA-N 0 1 183.154 -1.692 10 0 AAAEMN OC[C@H]1NC[C@H](O)C(F)(F)[C@@H]1O 140100250 571784093 /nfs/dbraw/zinc/78/40/93/571784093.db2.gz UJGAXUPZFQHREZ-MROZADKFSA-N 0 1 183.154 -1.692 10 0 AAAEMN C[C@](O)(CO)CNC[C@H]([NH3+])C(=O)[O-] 235714637 571785118 /nfs/dbraw/zinc/78/51/18/571785118.db2.gz CUMUSAUMKUTFTN-CAHLUQPWSA-N 0 1 192.215 -2.269 10 0 AAAEMN C[C@](O)(CO)CNC[C@@H]([NH3+])C(=O)[O-] 235714128 571787002 /nfs/dbraw/zinc/78/70/02/571787002.db2.gz CUMUSAUMKUTFTN-IYSWYEEDSA-N 0 1 192.215 -2.269 10 0 AAAEMN CNC(=[NH2+])[N-]C(N)=O 2006078 571790278 /nfs/dbraw/zinc/79/02/78/571790278.db2.gz JHZLFAAUEHTQBY-UHFFFAOYSA-N 0 1 116.124 -1.191 10 0 AAAEMN NC[C@H]([NH2+][C@@H]1CCOC1)C(=O)[O-] 301022153 571800583 /nfs/dbraw/zinc/80/05/83/571800583.db2.gz NTYLWPDNXIGUKI-RITPCOANSA-N 0 1 174.200 -1.223 10 0 AAAEMN C[C@](O)(CO)C[NH2+][C@H](CN)C(=O)[O-] 301023974 571800822 /nfs/dbraw/zinc/80/08/22/571800822.db2.gz OOKJCBGQIFPTBX-IYSWYEEDSA-N 0 1 192.215 -2.269 10 0 AAAEMN C[C@@](O)(CO)C[NH2+][C@H](CN)C(=O)[O-] 301023976 571801465 /nfs/dbraw/zinc/80/14/65/571801465.db2.gz OOKJCBGQIFPTBX-VDTYLAMSSA-N 0 1 192.215 -2.269 10 0 AAAEMN NC[C@H]([NH2+][C@H]1CCOC1)C(=O)[O-] 301022154 571802134 /nfs/dbraw/zinc/80/21/34/571802134.db2.gz NTYLWPDNXIGUKI-WDSKDSINSA-N 0 1 174.200 -1.223 10 0 AAAEMN C[C@@](O)(CO)C[NH2+][C@@H](CN)C(=O)[O-] 301023973 571802262 /nfs/dbraw/zinc/80/22/62/571802262.db2.gz OOKJCBGQIFPTBX-FSPLSTOPSA-N 0 1 192.215 -2.269 10 0 AAAEMN NC[C@@H]([NH2+][C@H]1CCOC1)C(=O)[O-] 301022151 571802669 /nfs/dbraw/zinc/80/26/69/571802669.db2.gz NTYLWPDNXIGUKI-NTSWFWBYSA-N 0 1 174.200 -1.223 10 0 AAAEMN NC[C@@H]([NH2+][C@@H]1CCOC1)C(=O)[O-] 301022152 571802919 /nfs/dbraw/zinc/80/29/19/571802919.db2.gz NTYLWPDNXIGUKI-PHDIDXHHSA-N 0 1 174.200 -1.223 10 0 AAAEMN CC(=O)NCC[NH2+][C@H](CN)C(=O)[O-] 301024673 571805181 /nfs/dbraw/zinc/80/51/81/571805181.db2.gz OWBTYWSXCYWBMX-ZCFIWIBFSA-N 0 1 189.215 -1.876 10 0 AAAEMN COC[C@H](O)CN(C)[C@H](C)C(N)=O 251029287 571805577 /nfs/dbraw/zinc/80/55/77/571805577.db2.gz JWCDHXQDQAANSI-RNFRBKRXSA-N 0 1 190.243 -1.201 10 0 AAAEMN COC(CN1C[C@@H](O)[C@H](O)C1)OC 234587873 571807060 /nfs/dbraw/zinc/80/70/60/571807060.db2.gz GYVYPKJGOWPHHR-RNFRBKRXSA-N 0 1 191.227 -1.357 10 0 AAAEMN CC(=O)NCC[NH2+][C@@H](CN)C(=O)[O-] 301024672 571807449 /nfs/dbraw/zinc/80/74/49/571807449.db2.gz OWBTYWSXCYWBMX-LURJTMIESA-N 0 1 189.215 -1.876 10 0 AAAEMN CNC(=O)CN[C@@H]1COC[C@@H]1O 37886456 571811486 /nfs/dbraw/zinc/81/14/86/571811486.db2.gz NTXHXMGOFQCIAG-RITPCOANSA-N 0 1 174.200 -1.918 10 0 AAAEMN OCC1=CCN2C[C@H](O)[C@@H](O)[C@H]12 3597221 571811991 /nfs/dbraw/zinc/81/19/91/571811991.db2.gz VMWCRDCGNVMCGJ-BIIVOSGPSA-N 0 1 171.196 -1.675 10 0 biogenic AAAEMN CNC(=O)CN[C@H]1COC[C@H]1O 37886459 571812454 /nfs/dbraw/zinc/81/24/54/571812454.db2.gz NTXHXMGOFQCIAG-NTSWFWBYSA-N 0 1 174.200 -1.918 10 0 AAAEMN CN(C)C(=O)CN[C@@H]1COC[C@@H]1O 37886648 571812495 /nfs/dbraw/zinc/81/24/95/571812495.db2.gz PFCDMZJOEGQRCJ-RQJHMYQMSA-N 0 1 188.227 -1.576 10 0 AAAEMN CNC(=O)CN[C@H]1COC[C@@H]1O 37886457 571813034 /nfs/dbraw/zinc/81/30/34/571813034.db2.gz NTXHXMGOFQCIAG-WDSKDSINSA-N 0 1 174.200 -1.918 10 0 AAAEMN NC[C@H]([NH2+]C[C@H](O)CO)C(=O)[O-] 301027163 571813916 /nfs/dbraw/zinc/81/39/16/571813916.db2.gz PVUKPQKNGSTJHN-WHFBIAKZSA-N 0 1 178.188 -2.659 10 0 AAAEMN C[C@@H](CO)[N@H+](C)[C@H](CN)C(=O)[O-] 301032310 571825089 /nfs/dbraw/zinc/82/50/89/571825089.db2.gz RVTFTKBDZUEWEF-NTSWFWBYSA-N 0 1 176.216 -1.289 10 0 AAAEMN NC[C@H]([NH2+]C[C@@H](O)CO)C(=O)[O-] 301027161 571813976 /nfs/dbraw/zinc/81/39/76/571813976.db2.gz PVUKPQKNGSTJHN-UHNVWZDZSA-N 0 1 178.188 -2.659 10 0 AAAEMN NC[C@@H]([NH2+]C[C@@H](O)CO)C(=O)[O-] 301027159 571815530 /nfs/dbraw/zinc/81/55/30/571815530.db2.gz PVUKPQKNGSTJHN-RFZPGFLSSA-N 0 1 178.188 -2.659 10 0 AAAEMN C[C@H](N[C@H]1COCC[C@@H]1O)C(N)=O 710925369 571815644 /nfs/dbraw/zinc/81/56/44/571815644.db2.gz OHAIGJJAGOZUHM-ACZMJKKPSA-N 0 1 188.227 -1.400 10 0 AAAEMN [NH3+]C[C@H](C(=O)[O-])[N@H+](CCO)C1CC1 301025905 571816389 /nfs/dbraw/zinc/81/63/89/571816389.db2.gz PIJMQCOJNYFLLD-SSDOTTSWSA-N 0 1 188.227 -1.145 10 0 AAAEMN [NH3+]C[C@@H](C(=O)[O-])[N@H+](CCO)C1CC1 301025906 571816660 /nfs/dbraw/zinc/81/66/60/571816660.db2.gz PIJMQCOJNYFLLD-ZETCQYMHSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@H](N[C@H]1COCC[C@H]1O)C(N)=O 710925374 571817588 /nfs/dbraw/zinc/81/75/88/571817588.db2.gz OHAIGJJAGOZUHM-LYFYHCNISA-N 0 1 188.227 -1.400 10 0 AAAEMN C[C@H](N[C@@H]1COCC[C@@H]1O)C(N)=O 710925378 571817723 /nfs/dbraw/zinc/81/77/23/571817723.db2.gz OHAIGJJAGOZUHM-XVMARJQXSA-N 0 1 188.227 -1.400 10 0 AAAEMN NC[C@H]([NH2+]CCn1cccn1)C(=O)[O-] 301033531 571819257 /nfs/dbraw/zinc/81/92/57/571819257.db2.gz SIWPYHQWISWCJL-ZETCQYMHSA-N 0 1 198.226 -1.115 10 0 AAAEMN C[C@H](CO)[N@H+](C)[C@H](CN)C(=O)[O-] 301032311 571824117 /nfs/dbraw/zinc/82/41/17/571824117.db2.gz RVTFTKBDZUEWEF-PHDIDXHHSA-N 0 1 176.216 -1.289 10 0 AAAEMN C[C@H](CO)[N@@H+](C)[C@H](CN)C(=O)[O-] 301032311 571824120 /nfs/dbraw/zinc/82/41/20/571824120.db2.gz RVTFTKBDZUEWEF-PHDIDXHHSA-N 0 1 176.216 -1.289 10 0 AAAEMN NC[C@@H]([NH2+]CCn1cccn1)C(=O)[O-] 301033530 571821976 /nfs/dbraw/zinc/82/19/76/571821976.db2.gz SIWPYHQWISWCJL-SSDOTTSWSA-N 0 1 198.226 -1.115 10 0 AAAEMN COC[C@H](O)C[NH2+][C@H](CN)C(=O)[O-] 301032490 571822900 /nfs/dbraw/zinc/82/29/00/571822900.db2.gz RXORNTUXMCVBRQ-PHDIDXHHSA-N 0 1 192.215 -2.005 10 0 AAAEMN COC[C@@H](O)C[NH2+][C@H](CN)C(=O)[O-] 301032489 571823167 /nfs/dbraw/zinc/82/31/67/571823167.db2.gz RXORNTUXMCVBRQ-NTSWFWBYSA-N 0 1 192.215 -2.005 10 0 AAAEMN COC[C@@H](O)C[NH2+][C@@H](CN)C(=O)[O-] 301032492 571823264 /nfs/dbraw/zinc/82/32/64/571823264.db2.gz RXORNTUXMCVBRQ-WDSKDSINSA-N 0 1 192.215 -2.005 10 0 AAAEMN O[C@@H]1CCOC[C@@H]1N[C@@H]1CNOC1 710940069 571823305 /nfs/dbraw/zinc/82/33/05/571823305.db2.gz JMONKIBVIWPLCM-GJMOJQLCSA-N 0 1 188.227 -1.371 10 0 AAAEMN C[C@@H](CO)[N@@H+](C)[C@H](CN)C(=O)[O-] 301032310 571825095 /nfs/dbraw/zinc/82/50/95/571825095.db2.gz RVTFTKBDZUEWEF-NTSWFWBYSA-N 0 1 176.216 -1.289 10 0 AAAEMN CC(=O)NNC(=O)C[NH2+]CC(=O)[O-] 35384874 571825418 /nfs/dbraw/zinc/82/54/18/571825418.db2.gz VXBYYFVVBBKLBQ-UHFFFAOYSA-N 0 1 189.171 -2.172 10 0 AAAEMN O[C@@H]1CCOC[C@H]1N[C@H]1CNOC1 710940075 571825491 /nfs/dbraw/zinc/82/54/91/571825491.db2.gz JMONKIBVIWPLCM-XLPZGREQSA-N 0 1 188.227 -1.371 10 0 AAAEMN COC[C@H](O)C[NH2+][C@@H](CN)C(=O)[O-] 301032491 571826555 /nfs/dbraw/zinc/82/65/55/571826555.db2.gz RXORNTUXMCVBRQ-RITPCOANSA-N 0 1 192.215 -2.005 10 0 AAAEMN C[NH+](C)[C@H]1C(=O)N[C@@H]1C(=O)[O-] 39058010 571826670 /nfs/dbraw/zinc/82/66/70/571826670.db2.gz RKGGJGIVVYNZPW-IUYQGCFVSA-N 0 1 158.157 -1.500 10 0 AAAEMN NC[C@H]([NH2+]C1(CO)CCC1)C(=O)[O-] 301038009 571830676 /nfs/dbraw/zinc/83/06/76/571830676.db2.gz UZCDGDINQKJZNI-LURJTMIESA-N 0 1 188.227 -1.097 10 0 AAAEMN [NH3+]C[C@H](NC1(CO)CCC1)C(=O)[O-] 301038009 571830678 /nfs/dbraw/zinc/83/06/78/571830678.db2.gz UZCDGDINQKJZNI-LURJTMIESA-N 0 1 188.227 -1.097 10 0 AAAEMN NC[C@@H]([NH2+]C1(CO)CCC1)C(=O)[O-] 301038010 571831417 /nfs/dbraw/zinc/83/14/17/571831417.db2.gz UZCDGDINQKJZNI-ZCFIWIBFSA-N 0 1 188.227 -1.097 10 0 AAAEMN [NH3+]C[C@@H](NC1(CO)CCC1)C(=O)[O-] 301038010 571831419 /nfs/dbraw/zinc/83/14/19/571831419.db2.gz UZCDGDINQKJZNI-ZCFIWIBFSA-N 0 1 188.227 -1.097 10 0 AAAEMN CN[C@H](c1c[nH]nn1)c1nnnn1C 687924951 571832439 /nfs/dbraw/zinc/83/24/39/571832439.db2.gz XINRSLHRZHYKRW-RXMQYKEDSA-N 0 1 194.202 -1.363 10 0 AAAEMN CN[C@@H](c1c[nH]nn1)c1nnnn1C 687924953 571833853 /nfs/dbraw/zinc/83/38/53/571833853.db2.gz XINRSLHRZHYKRW-YFKPBYRVSA-N 0 1 194.202 -1.363 10 0 AAAEMN CCS(=O)(=O)[C@@H](CN)C(=O)OC 301038447 571835470 /nfs/dbraw/zinc/83/54/70/571835470.db2.gz VERQRHHHZDDRQZ-YFKPBYRVSA-N 0 1 195.240 -1.079 10 0 AAAEMN C[C@H]1N[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 38234122 571836210 /nfs/dbraw/zinc/83/62/10/571836210.db2.gz XNAOURWCCAEPNE-VFUOTHLCSA-N 0 1 163.173 -2.621 10 0 AAAEMN NC(=O)[C@H](N)CNCc1cocn1 397999857 571836507 /nfs/dbraw/zinc/83/65/07/571836507.db2.gz SBBGXMQXMGQCNB-ZCFIWIBFSA-N 0 1 184.199 -1.423 10 0 AAAEMN C1COC[C@H]([C@H]2COCCN2)N1 38258462 571839430 /nfs/dbraw/zinc/83/94/30/571839430.db2.gz UZFPYDWUQNGOBM-HTQZYQBOSA-N 0 1 172.228 -1.037 10 0 AAAEMN O=c1cnn(C/C=C\CO)c(=O)[nH]1 5541398 571841067 /nfs/dbraw/zinc/84/10/67/571841067.db2.gz GQIUPNCBCINRQN-UPHRSURJSA-N 0 1 183.167 -1.520 10 0 AAAEMN C[C@H]1N=c2nc[nH]c2=C(C(N)=O)N1 5503484 571842344 /nfs/dbraw/zinc/84/23/44/571842344.db2.gz JBLJUTZCNWZCCT-GSVOUGTGSA-N 0 1 179.183 -2.428 10 0 AAAEMN CN[C@H]1C(=O)CN2CC[C@@H](O)[C@@H]12 38324941 571843281 /nfs/dbraw/zinc/84/32/81/571843281.db2.gz QJEIRKUAUHMPCY-DTLFHODZSA-N 0 1 170.212 -1.408 10 0 AAAEMN CC1=NNC(NCC(=O)[O-])=[NH+]N1 28248521 571846002 /nfs/dbraw/zinc/84/60/02/571846002.db2.gz HTBGDXWGFJECRE-UHFFFAOYSA-N 0 1 171.160 -1.542 10 0 AAAEMN C[C@@H]1CN[C@H](N)[C@H](O)[C@@H]1O 38391926 571846582 /nfs/dbraw/zinc/84/65/82/571846582.db2.gz MUZQQSPLJRMNHT-KAZBKCHUSA-N 0 1 146.190 -1.768 10 0 AAAEMN Cc1cc(CNC[C@@H](N)C(N)=O)no1 235762964 571847296 /nfs/dbraw/zinc/84/72/96/571847296.db2.gz IYQGUGURPXNFBN-SSDOTTSWSA-N 0 1 198.226 -1.115 10 0 AAAEMN C[C@@H]1N[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O 28570147 571847357 /nfs/dbraw/zinc/84/73/57/571847357.db2.gz XNAOURWCCAEPNE-KGJVWPDLSA-N 0 1 163.173 -2.621 10 0 AAAEMN CC1(C)N=c2nc[nH]c2=C(C(N)=O)N1 5763022 571847536 /nfs/dbraw/zinc/84/75/36/571847536.db2.gz PLEXNWOSYDETTJ-UHFFFAOYSA-N 0 1 193.210 -2.038 10 0 AAAEMN O[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 28460806 571847557 /nfs/dbraw/zinc/84/75/57/571847557.db2.gz ZLCITKRJBDSPOZ-MBMOQRBOSA-N 0 1 149.146 -3.009 10 0 in-vivo AAAEMN C[C@H]1N[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 28570149 571848454 /nfs/dbraw/zinc/84/84/54/571848454.db2.gz XNAOURWCCAEPNE-PHYPRBDBSA-N 0 1 163.173 -2.621 10 0 AAAEMN C[C@@H]1N[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O 28570148 571848642 /nfs/dbraw/zinc/84/86/42/571848642.db2.gz XNAOURWCCAEPNE-SXUWKVJYSA-N 0 1 163.173 -2.621 10 0 AAAEMN C[C@H]1N[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 28570150 571848908 /nfs/dbraw/zinc/84/89/08/571848908.db2.gz XNAOURWCCAEPNE-FPRJBGLDSA-N 0 1 163.173 -2.621 10 0 AAAEMN CN(C)CC(=O)NCC1(O)C[NH2+]C1 300717973 571850078 /nfs/dbraw/zinc/85/00/78/571850078.db2.gz ZZTNCQPOLPLTSU-UHFFFAOYSA-N 0 1 187.243 -2.002 10 0 AAAEMN OC[C@@H]1N[C@@H](CO)[C@@H](O)C(O)[C@@H]1O 5830407 571850203 /nfs/dbraw/zinc/85/02/03/571850203.db2.gz CLVUFWXGNIFGNC-UNTFVMJOSA-N 0 1 193.199 -3.606 10 0 in-vivo AAAEMN O[C@@H]1[C@@H](O)NC[C@@H](O)[C@H]1O 28460812 571850266 /nfs/dbraw/zinc/85/02/66/571850266.db2.gz ZLCITKRJBDSPOZ-SQOUGZDYSA-N 0 1 149.146 -3.009 10 0 AAAEMN O[C@H]1CN[C@H](O)[C@@H](O)[C@@H]1O 28460814 571850293 /nfs/dbraw/zinc/85/02/93/571850293.db2.gz ZLCITKRJBDSPOZ-SKNVOMKLSA-N 0 1 149.146 -3.009 10 0 AAAEMN Cc1cc(CNC[C@@H](N)C(N)=O)on1 235763006 571850311 /nfs/dbraw/zinc/85/03/11/571850311.db2.gz AZRQFXXOQNXMSC-SSDOTTSWSA-N 0 1 198.226 -1.115 10 0 AAAEMN CC[N@H+](CCO)[C@H](CN)C(=O)[O-] 301040513 571850931 /nfs/dbraw/zinc/85/09/31/571850931.db2.gz WBBVWNXNHLLGNM-ZCFIWIBFSA-N 0 1 176.216 -1.288 10 0 AAAEMN CC[N@@H+](CCO)[C@H](CN)C(=O)[O-] 301040513 571850934 /nfs/dbraw/zinc/85/09/34/571850934.db2.gz WBBVWNXNHLLGNM-ZCFIWIBFSA-N 0 1 176.216 -1.288 10 0 AAAEMN NC[C@H]([NH2+]CC1CC(O)C1)C(=O)[O-] 301041704 571850960 /nfs/dbraw/zinc/85/09/60/571850960.db2.gz WQLAYXHKIIKVCX-AHXFUIDQSA-N 0 1 188.227 -1.241 10 0 AAAEMN Cc1cc(CNC[C@H](N)C(N)=O)on1 235764090 571851427 /nfs/dbraw/zinc/85/14/27/571851427.db2.gz AZRQFXXOQNXMSC-ZETCQYMHSA-N 0 1 198.226 -1.115 10 0 AAAEMN N=C1NC(=O)C2=NC=N[C@H]2N1 38545492 571852453 /nfs/dbraw/zinc/85/24/53/571852453.db2.gz DVSXEQQNZWZVJD-VKHMYHEASA-N 0 1 151.129 -1.760 10 0 in-vivo AAAEMN NC[C@@H]([NH2+]CC1CC(O)C1)C(=O)[O-] 301041705 571852835 /nfs/dbraw/zinc/85/28/35/571852835.db2.gz WQLAYXHKIIKVCX-KPGICGJXSA-N 0 1 188.227 -1.241 10 0 AAAEMN Cn1nnnc1[C@@H](NN)c1nnc[nH]1 687861239 571852879 /nfs/dbraw/zinc/85/28/79/571852879.db2.gz XBQYPPPXSNMZNL-VKHMYHEASA-N 0 1 195.190 -2.119 10 0 AAAEMN Cc1cc(CNC[C@H](N)C(N)=O)no1 235764088 571853045 /nfs/dbraw/zinc/85/30/45/571853045.db2.gz IYQGUGURPXNFBN-ZETCQYMHSA-N 0 1 198.226 -1.115 10 0 AAAEMN C[N@H+]1C[C@H](O)[C@H](O)C[C@@H]1C(=O)[O-] 5967033 571854009 /nfs/dbraw/zinc/85/40/09/571854009.db2.gz VORPREYJNTUAGI-PBXRRBTRSA-N 0 1 175.184 -1.503 10 0 AAAEMN NC[C@H]([NH2+]CCCC(N)=O)C(=O)[O-] 301042302 571855445 /nfs/dbraw/zinc/85/54/45/571855445.db2.gz WWMQWADQPJVFJA-YFKPBYRVSA-N 0 1 189.215 -1.747 10 0 AAAEMN NC[C@@H]([NH2+]CCCC(N)=O)C(=O)[O-] 301042301 571854439 /nfs/dbraw/zinc/85/44/39/571854439.db2.gz WWMQWADQPJVFJA-RXMQYKEDSA-N 0 1 189.215 -1.747 10 0 AAAEMN Cn1nnnc1[C@H](NN)c1nnc[nH]1 687861231 571855470 /nfs/dbraw/zinc/85/54/70/571855470.db2.gz XBQYPPPXSNMZNL-GSVOUGTGSA-N 0 1 195.190 -2.119 10 0 AAAEMN Cn1nnnc1C(=O)[C@@H]1CNCCO1 687858785 571855846 /nfs/dbraw/zinc/85/58/46/571855846.db2.gz MWWJJKRNAFILIY-YFKPBYRVSA-N 0 1 197.198 -1.619 10 0 AAAEMN Cn1nnnc1C(=O)[C@H]1CNCCO1 687858784 571857691 /nfs/dbraw/zinc/85/76/91/571857691.db2.gz MWWJJKRNAFILIY-RXMQYKEDSA-N 0 1 197.198 -1.619 10 0 AAAEMN Cn1nnnc1[C@@H](NN)c1c[nH]nn1 687859270 571856563 /nfs/dbraw/zinc/85/65/63/571856563.db2.gz OXVDGTNDKKWTKV-BYPYZUCNSA-N 0 1 195.190 -2.119 10 0 AAAEMN CN1CC[C@](O)(c2nnnn2C)C1 687858959 571856786 /nfs/dbraw/zinc/85/67/86/571856786.db2.gz UHDJNZXNSNQBGQ-SSDOTTSWSA-N 0 1 183.215 -1.267 10 0 AAAEMN O=c1cnn(C[C@@H](O)CO)c(=O)[nH]1 38810540 571856945 /nfs/dbraw/zinc/85/69/45/571856945.db2.gz HNRKRGBTISYNPO-SCSAIBSYSA-N 0 1 187.155 -2.715 10 0 AAAEMN O=c1cnn(C[C@H](O)CO)c(=O)[nH]1 38810539 571857008 /nfs/dbraw/zinc/85/70/08/571857008.db2.gz HNRKRGBTISYNPO-BYPYZUCNSA-N 0 1 187.155 -2.715 10 0 AAAEMN NC[C@H](C(=O)[O-])[N@@H+]1CCC[C@H]1CO 301043202 571857069 /nfs/dbraw/zinc/85/70/69/571857069.db2.gz XEMSBTCAOVDZNS-NKWVEPMBSA-N 0 1 188.227 -1.145 10 0 AAAEMN NC[C@H](C(=O)[O-])[N@H+]1CCC[C@H]1CO 301043202 571857073 /nfs/dbraw/zinc/85/70/73/571857073.db2.gz XEMSBTCAOVDZNS-NKWVEPMBSA-N 0 1 188.227 -1.145 10 0 AAAEMN [NH3+]C[C@H](C(=O)[O-])N1CCC[C@H]1CO 301043202 571857076 /nfs/dbraw/zinc/85/70/76/571857076.db2.gz XEMSBTCAOVDZNS-NKWVEPMBSA-N 0 1 188.227 -1.145 10 0 AAAEMN CN1CC[C@@](O)(c2nnnn2C)C1 687858966 571857418 /nfs/dbraw/zinc/85/74/18/571857418.db2.gz UHDJNZXNSNQBGQ-ZETCQYMHSA-N 0 1 183.215 -1.267 10 0 AAAEMN Cn1nnnc1[C@H](NN)c1c[nH]nn1 687859271 571857833 /nfs/dbraw/zinc/85/78/33/571857833.db2.gz OXVDGTNDKKWTKV-SCSAIBSYSA-N 0 1 195.190 -2.119 10 0 AAAEMN NC[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H]1CO 301043204 571858020 /nfs/dbraw/zinc/85/80/20/571858020.db2.gz XEMSBTCAOVDZNS-RNFRBKRXSA-N 0 1 188.227 -1.145 10 0 AAAEMN NC[C@H](C(=O)[O-])[N@H+]1CCC[C@@H]1CO 301043204 571858025 /nfs/dbraw/zinc/85/80/25/571858025.db2.gz XEMSBTCAOVDZNS-RNFRBKRXSA-N 0 1 188.227 -1.145 10 0 AAAEMN [NH3+]C[C@H](C(=O)[O-])N1CCC[C@@H]1CO 301043204 571858029 /nfs/dbraw/zinc/85/80/29/571858029.db2.gz XEMSBTCAOVDZNS-RNFRBKRXSA-N 0 1 188.227 -1.145 10 0 AAAEMN NC[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H]1CO 301043205 571858643 /nfs/dbraw/zinc/85/86/43/571858643.db2.gz XEMSBTCAOVDZNS-RQJHMYQMSA-N 0 1 188.227 -1.145 10 0 AAAEMN NC[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H]1CO 301043205 571858644 /nfs/dbraw/zinc/85/86/44/571858644.db2.gz XEMSBTCAOVDZNS-RQJHMYQMSA-N 0 1 188.227 -1.145 10 0 AAAEMN [NH3+]C[C@@H](C(=O)[O-])N1CCC[C@@H]1CO 301043205 571858646 /nfs/dbraw/zinc/85/86/46/571858646.db2.gz XEMSBTCAOVDZNS-RQJHMYQMSA-N 0 1 188.227 -1.145 10 0 AAAEMN CON(C)C[C@H](N)C(N)=O 144580806 571860560 /nfs/dbraw/zinc/86/05/60/571860560.db2.gz CODDISXTZDNSKU-BYPYZUCNSA-N 0 1 147.178 -1.708 10 0 AAAEMN C[S@@](=O)CC[NH2+][C@H](CN)C(=O)[O-] 301046831 571873357 /nfs/dbraw/zinc/87/33/57/571873357.db2.gz YPINSTFDSRUWOY-DAZVOFDJSA-N 0 1 194.256 -1.634 10 0 AAAEMN N=C1NCc2nc[nH]c2C(=O)N1 39017432 571867724 /nfs/dbraw/zinc/86/77/24/571867724.db2.gz KYOHUCZZEGRPNY-UHFFFAOYSA-N 0 1 165.156 -1.032 10 0 AAAEMN COCCONC[C@@H](N)C(N)=O 234668126 571867803 /nfs/dbraw/zinc/86/78/03/571867803.db2.gz FURIOTNCAGOHCK-RXMQYKEDSA-N 0 1 177.204 -2.033 10 0 AAAEMN O[C@H]1CN2CC[C@H](O)[C@H](F)[C@H]2[C@@H]1O 38950571 571865050 /nfs/dbraw/zinc/86/50/50/571865050.db2.gz HTHYFXKZDBJPOD-DMHSOCPYSA-N 0 1 191.202 -1.505 10 0 AAAEMN N[C@@H]1CN([C@H]2COCC[C@@H]2O)C1=O 711028640 571868283 /nfs/dbraw/zinc/86/82/83/571868283.db2.gz RTGYJNQHFYPERD-VQVTYTSYSA-N 0 1 186.211 -1.694 10 0 AAAEMN N[C@@H]1CN([C@@H]2COCC[C@@H]2O)C1=O 711028634 571868841 /nfs/dbraw/zinc/86/88/41/571868841.db2.gz RTGYJNQHFYPERD-QYNIQEEDSA-N 0 1 186.211 -1.694 10 0 AAAEMN COCCONC[C@H](N)C(N)=O 234669138 571870142 /nfs/dbraw/zinc/87/01/42/571870142.db2.gz FURIOTNCAGOHCK-YFKPBYRVSA-N 0 1 177.204 -2.033 10 0 AAAEMN CCN1C(=O)[C@@H](NC)CS1(=O)=O 689203983 571870408 /nfs/dbraw/zinc/87/04/08/571870408.db2.gz IQAJYTJGESSAAU-YFKPBYRVSA-N 0 1 192.240 -1.234 10 0 AAAEMN N[C@H]1C(=O)NCCC[C@@H]1O 39038154 571871904 /nfs/dbraw/zinc/87/19/04/571871904.db2.gz QNENQYVJSSPIMA-CRCLSJGQSA-N 0 1 144.174 -1.415 10 0 AAAEMN C[S@](=O)CC[NH2+][C@H](CN)C(=O)[O-] 301046833 571872625 /nfs/dbraw/zinc/87/26/25/571872625.db2.gz YPINSTFDSRUWOY-KQDJYFMNSA-N 0 1 194.256 -1.634 10 0 AAAEMN C[N@H+](CCCO)[C@@H](CN)C(=O)[O-] 301047533 571873172 /nfs/dbraw/zinc/87/31/72/571873172.db2.gz YUYODCRINUEMOA-LURJTMIESA-N 0 1 176.216 -1.288 10 0 AAAEMN C[N@@H+](CCCO)[C@@H](CN)C(=O)[O-] 301047533 571873174 /nfs/dbraw/zinc/87/31/74/571873174.db2.gz YUYODCRINUEMOA-LURJTMIESA-N 0 1 176.216 -1.288 10 0 AAAEMN C[N@H+](CCCO)[C@H](CN)C(=O)[O-] 301047534 571873975 /nfs/dbraw/zinc/87/39/75/571873975.db2.gz YUYODCRINUEMOA-ZCFIWIBFSA-N 0 1 176.216 -1.288 10 0 AAAEMN C[N@@H+](CCCO)[C@H](CN)C(=O)[O-] 301047534 571873979 /nfs/dbraw/zinc/87/39/79/571873979.db2.gz YUYODCRINUEMOA-ZCFIWIBFSA-N 0 1 176.216 -1.288 10 0 AAAEMN NC[C@H]([NH2+]CCC(N)=O)C(=O)[O-] 301047347 571874026 /nfs/dbraw/zinc/87/40/26/571874026.db2.gz YTPAISSEAQZBHP-BYPYZUCNSA-N 0 1 175.188 -2.137 10 0 AAAEMN C[S@](=O)CC[NH2+][C@@H](CN)C(=O)[O-] 301046834 571874227 /nfs/dbraw/zinc/87/42/27/571874227.db2.gz YPINSTFDSRUWOY-UJOLQPBBSA-N 0 1 194.256 -1.634 10 0 AAAEMN NC[C@@H]([NH2+]CCC(N)=O)C(=O)[O-] 301047348 571874241 /nfs/dbraw/zinc/87/42/41/571874241.db2.gz YTPAISSEAQZBHP-SCSAIBSYSA-N 0 1 175.188 -2.137 10 0 AAAEMN C[N@H+](CCCO)C[C@@H](N)C(=O)[O-] 300749607 571874749 /nfs/dbraw/zinc/87/47/49/571874749.db2.gz FUWGZTDSWOXJSL-ZCFIWIBFSA-N 0 1 176.216 -1.288 10 0 AAAEMN C[N@@H+](CCCO)C[C@@H](N)C(=O)[O-] 300749607 571874752 /nfs/dbraw/zinc/87/47/52/571874752.db2.gz FUWGZTDSWOXJSL-ZCFIWIBFSA-N 0 1 176.216 -1.288 10 0 AAAEMN CN1C[C@H](O)C[C@H]1C(N)=O 39064463 571878761 /nfs/dbraw/zinc/87/87/61/571878761.db2.gz GZHZTHKUUHODEO-UHNVWZDZSA-N 0 1 144.174 -1.463 10 0 AAAEMN N=C1NC(=O)C2=NC=N[C@@H]2N1 38545493 571879711 /nfs/dbraw/zinc/87/97/11/571879711.db2.gz DVSXEQQNZWZVJD-GSVOUGTGSA-N 0 1 151.129 -1.760 10 0 in-vivo AAAEMN N[C@@H]1[C@H](F)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O 39075999 571880811 /nfs/dbraw/zinc/88/08/11/571880811.db2.gz LRIZUTWVKKMXHL-ZVRAWXRESA-N 0 1 181.163 -2.891 10 0 AAAEMN CN(C)[C@H](O)C(CO)CO 39079939 571882048 /nfs/dbraw/zinc/88/20/48/571882048.db2.gz HCACPVKQRHNREB-ZCFIWIBFSA-N 0 1 149.190 -1.533 10 0 AAAEMN NCC1=[NH+]C[C@H](C(=O)[O-])N1 145144817 571885302 /nfs/dbraw/zinc/88/53/02/571885302.db2.gz JBZJEEYOKLKXOO-GSVOUGTGSA-N 0 1 143.146 -1.600 10 0 AAAEMN C[C@@](O)(CO)CNC[C@@H]([NH3+])C(=O)[O-] 235406794 571887200 /nfs/dbraw/zinc/88/72/00/571887200.db2.gz CUMUSAUMKUTFTN-VDTYLAMSSA-N 0 1 192.215 -2.269 10 0 AAAEMN C[C@@](O)(CO)CNC[C@H]([NH3+])C(=O)[O-] 235407282 571888727 /nfs/dbraw/zinc/88/87/27/571888727.db2.gz CUMUSAUMKUTFTN-FSPLSTOPSA-N 0 1 192.215 -2.269 10 0 AAAEMN O=C([O-])C[NH2+]CC(=O)NCO 39058326 571891457 /nfs/dbraw/zinc/89/14/57/571891457.db2.gz MLHBUCQHTIOOOB-UHFFFAOYSA-N 0 1 162.145 -2.273 10 0 AAAEMN O=C1C(CO)N[C@@H](CO)[C@H]1O 39115740 571892207 /nfs/dbraw/zinc/89/22/07/571892207.db2.gz YACWZQLEGQUPOG-OTWZMJIISA-N 0 1 161.157 -2.484 10 0 AAAEMN COC[C@@H](CN1C[C@H](N)C1=O)OC 234691624 571892814 /nfs/dbraw/zinc/89/28/14/571892814.db2.gz PQFWXYJYERHLHS-RQJHMYQMSA-N 0 1 188.227 -1.183 10 0 AAAEMN COC[C@@H](CN1C[C@@H](N)C1=O)OC 234691244 571893922 /nfs/dbraw/zinc/89/39/22/571893922.db2.gz PQFWXYJYERHLHS-RNFRBKRXSA-N 0 1 188.227 -1.183 10 0 AAAEMN NC(=O)c1[nH]c(=S)[nH]c1S 39132950 571899476 /nfs/dbraw/zinc/89/94/76/571899476.db2.gz XWIPBHXGXRAHDW-PVQJCKRUSA-N 0 1 175.238 -1.355 10 0 AAAEMN CNC(=O)[C@@H]1C[C@@H](O)CN1C 39065254 571894587 /nfs/dbraw/zinc/89/45/87/571894587.db2.gz DDGIXKHWOFWOJX-RITPCOANSA-N 0 1 158.201 -1.203 10 0 AAAEMN O[C@H]1C[N@@H+]2CC[C@H](O)[C@@H]2[C@@H](O)[C@H]1O 7998968 571894715 /nfs/dbraw/zinc/89/47/15/571894715.db2.gz JDVVGAQPNNXQDW-YOWKYNACSA-N 0 1 189.211 -2.482 10 0 AAAEMN CC[C@@H](CO)[NH2+][C@@H](CN)C(=O)[O-] 301050348 571897304 /nfs/dbraw/zinc/89/73/04/571897304.db2.gz ZWKZSKGXOGAECB-WDSKDSINSA-N 0 1 176.216 -1.241 10 0 AAAEMN CC[C@H](CO)[NH2+][C@H](CN)C(=O)[O-] 301050344 571897966 /nfs/dbraw/zinc/89/79/66/571897966.db2.gz ZWKZSKGXOGAECB-PHDIDXHHSA-N 0 1 176.216 -1.241 10 0 AAAEMN CC[C@@H](CO)[NH2+][C@H](CN)C(=O)[O-] 301050342 571898290 /nfs/dbraw/zinc/89/82/90/571898290.db2.gz ZWKZSKGXOGAECB-NTSWFWBYSA-N 0 1 176.216 -1.241 10 0 AAAEMN CC[C@H](CO)[NH2+][C@@H](CN)C(=O)[O-] 301050346 571898722 /nfs/dbraw/zinc/89/87/22/571898722.db2.gz ZWKZSKGXOGAECB-RITPCOANSA-N 0 1 176.216 -1.241 10 0 AAAEMN NC(=O)[C@H](N)Cc1ncc[nH]1 39135487 571899864 /nfs/dbraw/zinc/89/98/64/571899864.db2.gz JCPMFRKJFFGERL-SCSAIBSYSA-N 0 1 154.173 -1.235 10 0 AAAEMN NC(=O)c1[nH]c(=S)[nH]c1S 39132951 571900099 /nfs/dbraw/zinc/90/00/99/571900099.db2.gz XWIPBHXGXRAHDW-SFOWXEAESA-N 0 1 175.238 -1.355 10 0 AAAEMN NC(=O)c1n[nH]c(CO)c1N 39135254 571900593 /nfs/dbraw/zinc/90/05/93/571900593.db2.gz RYYLTQHFXUUCDD-UHFFFAOYSA-N 0 1 156.145 -1.417 10 0 AAAEMN COC[C@H](CN1C[C@@H](N)C1=O)OC 234704436 571901236 /nfs/dbraw/zinc/90/12/36/571901236.db2.gz PQFWXYJYERHLHS-NKWVEPMBSA-N 0 1 188.227 -1.183 10 0 AAAEMN COC[C@H](CN1C[C@H](N)C1=O)OC 234704799 571902146 /nfs/dbraw/zinc/90/21/46/571902146.db2.gz PQFWXYJYERHLHS-BQBZGAKWSA-N 0 1 188.227 -1.183 10 0 AAAEMN [NH3+]CC[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-] 78954185 571902941 /nfs/dbraw/zinc/90/29/41/571902941.db2.gz HHSDRUVTRRYGNS-YFKPBYRVSA-N 0 1 190.199 -1.147 10 0 AAAEMN NC(=O)[C@@H](N)Cc1ncc[nH]1 39136969 571903199 /nfs/dbraw/zinc/90/31/99/571903199.db2.gz JCPMFRKJFFGERL-BYPYZUCNSA-N 0 1 154.173 -1.235 10 0 AAAEMN Nc1c(NC=O)c(=O)[nH]c(=O)n1O 687728024 571904507 /nfs/dbraw/zinc/90/45/07/571904507.db2.gz IAJNTSXJFIAVRZ-UHFFFAOYSA-N 0 1 186.127 -2.136 10 0 AAAEMN NC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O 39170732 571904812 /nfs/dbraw/zinc/90/48/12/571904812.db2.gz BZJDIVJXNTYEOB-JGWLITMVSA-N 0 1 162.189 -3.000 10 0 AAAEMN O[C@H]1[C@H](O)[C@@H]2CCC[C@@](O)(N2)[C@@H]1O 39168789 571904880 /nfs/dbraw/zinc/90/48/80/571904880.db2.gz UKKDERYWAUUSNU-YMVPXFTJSA-N 0 1 189.211 -2.087 10 0 AAAEMN COC[C@H]([NH2+][C@@H](C)C(N)=O)C(=O)[O-] 234717405 571906167 /nfs/dbraw/zinc/90/61/67/571906167.db2.gz ORPOWZWELYFJEQ-WHFBIAKZSA-N 0 1 190.199 -1.451 10 0 AAAEMN [NH3+][C@@H]1CCN(CC(=O)[O-])C[C@@H]1O 39184963 571907264 /nfs/dbraw/zinc/90/72/64/571907264.db2.gz VCYBRRPXMDYWBX-RITPCOANSA-N 0 1 174.200 -1.535 10 0 AAAEMN COC[C@@H]([NH2+][C@@H](C)C(N)=O)C(=O)[O-] 234731304 571913869 /nfs/dbraw/zinc/91/38/69/571913869.db2.gz ORPOWZWELYFJEQ-CRCLSJGQSA-N 0 1 190.199 -1.451 10 0 AAAEMN COC[C@H]([NH2+][C@H](C)C(N)=O)C(=O)[O-] 234734143 571916542 /nfs/dbraw/zinc/91/65/42/571916542.db2.gz ORPOWZWELYFJEQ-UHNVWZDZSA-N 0 1 190.199 -1.451 10 0 AAAEMN CNC(=O)CSC[C@@H](N)C(N)=O 300781688 571924774 /nfs/dbraw/zinc/92/47/74/571924774.db2.gz VEPZRTNHQDTNEQ-SCSAIBSYSA-N 0 1 191.256 -1.722 10 0 AAAEMN C[C@@H]1NC(=O)[C@@H]1N 39409866 571926838 /nfs/dbraw/zinc/92/68/38/571926838.db2.gz HEKIBZBEXRTFRP-STHAYSLISA-N 0 1 100.121 -1.168 10 0 AAAEMN CC1(C)OC[C@H]([C@H](N)C(N)=O)O1 39632544 571936873 /nfs/dbraw/zinc/93/68/73/571936873.db2.gz MSQYYGFZYOXNRP-UHNVWZDZSA-N 0 1 174.200 -1.050 10 0 AAAEMN CC1(C)OC[C@@H]([C@H](N)C(N)=O)O1 39632546 571935618 /nfs/dbraw/zinc/93/56/18/571935618.db2.gz MSQYYGFZYOXNRP-WHFBIAKZSA-N 0 1 174.200 -1.050 10 0 AAAEMN CC1(C)OC[C@H]([C@@H](N)C(N)=O)O1 39632548 571935897 /nfs/dbraw/zinc/93/58/97/571935897.db2.gz MSQYYGFZYOXNRP-RFZPGFLSSA-N 0 1 174.200 -1.050 10 0 AAAEMN CC1(C)OC[C@@H]([C@@H](N)C(N)=O)O1 39632550 571936370 /nfs/dbraw/zinc/93/63/70/571936370.db2.gz MSQYYGFZYOXNRP-CRCLSJGQSA-N 0 1 174.200 -1.050 10 0 AAAEMN C[C@H](NC[C@@H]([NH3+])C(=O)[O-])C(N)=O 235507513 571939833 /nfs/dbraw/zinc/93/98/33/571939833.db2.gz PMWYNADWFYLCIW-IUYQGCFVSA-N 0 1 175.188 -2.138 10 0 AAAEMN CNCC(=O)[C@H](O)[C@@H](O)[C@H](O)CO 113845244 571940889 /nfs/dbraw/zinc/94/08/89/571940889.db2.gz KJPUOMSDQAYQLZ-VQVTYTSYSA-N 0 1 193.199 -3.150 10 0 AAAEMN C[C@H](CC(N)=O)[NH2+][C@@H](CN)C(=O)[O-] 300806475 571942285 /nfs/dbraw/zinc/94/22/85/571942285.db2.gz ABGGXCZPTZLRHR-UHNVWZDZSA-N 0 1 189.215 -1.748 10 0 AAAEMN C[C@H](NC(=O)C[NH+](C)C)c1nnn[n-]1 235518002 571943930 /nfs/dbraw/zinc/94/39/30/571943930.db2.gz BIKVCRVWSCRWNV-YFKPBYRVSA-N 0 1 198.230 -1.062 10 0 AAAEMN C[C@@H](CC(N)=O)[NH2+][C@@H](CN)C(=O)[O-] 300806478 571944004 /nfs/dbraw/zinc/94/40/04/571944004.db2.gz ABGGXCZPTZLRHR-WHFBIAKZSA-N 0 1 189.215 -1.748 10 0 AAAEMN C[C@@H](O)C[NH2+][C@H](CN)C(=O)[O-] 300809085 571945238 /nfs/dbraw/zinc/94/52/38/571945238.db2.gz AGVMZARSSFMYTL-RFZPGFLSSA-N 0 1 162.189 -1.631 10 0 AAAEMN C[C@@H](O)CN[C@H](C[NH3+])C(=O)[O-] 300809085 571945239 /nfs/dbraw/zinc/94/52/39/571945239.db2.gz AGVMZARSSFMYTL-RFZPGFLSSA-N 0 1 162.189 -1.631 10 0 AAAEMN CN(C)C[C@@H](O)c1nnnn1C 687905476 571945905 /nfs/dbraw/zinc/94/59/05/571945905.db2.gz ZPGTYHTYXHJRNU-RXMQYKEDSA-N 0 1 171.204 -1.195 10 0 AAAEMN C[C@@H](O)C[NH2+][C@@H](CN)C(=O)[O-] 300809086 571946898 /nfs/dbraw/zinc/94/68/98/571946898.db2.gz AGVMZARSSFMYTL-UHNVWZDZSA-N 0 1 162.189 -1.631 10 0 AAAEMN C[C@@H](O)CN[C@@H](C[NH3+])C(=O)[O-] 300809086 571946900 /nfs/dbraw/zinc/94/69/00/571946900.db2.gz AGVMZARSSFMYTL-UHNVWZDZSA-N 0 1 162.189 -1.631 10 0 AAAEMN C[C@H](O)C[NH2+][C@H](CN)C(=O)[O-] 300809084 571946935 /nfs/dbraw/zinc/94/69/35/571946935.db2.gz AGVMZARSSFMYTL-CRCLSJGQSA-N 0 1 162.189 -1.631 10 0 AAAEMN C[C@H](O)CN[C@H](C[NH3+])C(=O)[O-] 300809084 571946936 /nfs/dbraw/zinc/94/69/36/571946936.db2.gz AGVMZARSSFMYTL-CRCLSJGQSA-N 0 1 162.189 -1.631 10 0 AAAEMN CN(C)C[C@H](O)c1nnnn1C 687905477 571947199 /nfs/dbraw/zinc/94/71/99/571947199.db2.gz ZPGTYHTYXHJRNU-YFKPBYRVSA-N 0 1 171.204 -1.195 10 0 AAAEMN NC[C@H]([NH2+]C1CC(O)C1)C(=O)[O-] 300811924 571949255 /nfs/dbraw/zinc/94/92/55/571949255.db2.gz AOALOXKKYZJFPC-WRVKLSGPSA-N 0 1 174.200 -1.489 10 0 AAAEMN COC(=O)[C@@H]1C[C@@H]2C(=O)NCCN2C1 139577152 571950261 /nfs/dbraw/zinc/95/02/61/571950261.db2.gz UQPPKZJMIXQOJD-RNFRBKRXSA-N 0 1 198.222 -1.020 10 0 AAAEMN COC(=O)[C@H]1C[C@@H]2C(=O)NCCN2C1 139577286 571950670 /nfs/dbraw/zinc/95/06/70/571950670.db2.gz UQPPKZJMIXQOJD-NKWVEPMBSA-N 0 1 198.222 -1.020 10 0 AAAEMN NC[C@@H]([NH2+]C1CC(O)C1)C(=O)[O-] 300811922 571951591 /nfs/dbraw/zinc/95/15/91/571951591.db2.gz AOALOXKKYZJFPC-JMMWHDCWSA-N 0 1 174.200 -1.489 10 0 AAAEMN COC(=O)[C@@H]1C[C@H]2C(=O)NCCN2C1 139577410 571952333 /nfs/dbraw/zinc/95/23/33/571952333.db2.gz UQPPKZJMIXQOJD-RQJHMYQMSA-N 0 1 198.222 -1.020 10 0 AAAEMN COC(=O)[C@H]1C[C@H]2C(=O)NCCN2C1 139577502 571952437 /nfs/dbraw/zinc/95/24/37/571952437.db2.gz UQPPKZJMIXQOJD-BQBZGAKWSA-N 0 1 198.222 -1.020 10 0 AAAEMN [NH3+][C@H](C(=O)[O-])n1ccc(=O)[nH]c1=O 140592632 571953147 /nfs/dbraw/zinc/95/31/47/571953147.db2.gz JTKCSRUTEAMKDZ-BYPYZUCNSA-N 0 1 185.139 -1.922 10 0 AAAEMN [NH3+][C@@H](C(=O)[O-])n1ccc(=O)[nH]c1=O 140592803 571953581 /nfs/dbraw/zinc/95/35/81/571953581.db2.gz JTKCSRUTEAMKDZ-SCSAIBSYSA-N 0 1 185.139 -1.922 10 0 AAAEMN C[C@H](NC[C@H](N)C(N)=O)C(N)=O 235526877 571957278 /nfs/dbraw/zinc/95/72/78/571957278.db2.gz RVMXUBYGBOQNDW-IMJSIDKUSA-N 0 1 174.204 -2.738 10 0 AAAEMN CC(=O)C[NH2+][C@@H](CO)C(=O)[O-] 113898905 571957707 /nfs/dbraw/zinc/95/77/07/571957707.db2.gz MIZGAMPBVDUZHU-YFKPBYRVSA-N 0 1 161.157 -1.390 10 0 AAAEMN CC(=O)C[NH2+][C@H](CO)C(=O)[O-] 113898907 571957779 /nfs/dbraw/zinc/95/77/79/571957779.db2.gz MIZGAMPBVDUZHU-RXMQYKEDSA-N 0 1 161.157 -1.390 10 0 AAAEMN NCc1nnc2n1CCNC2 24539699 571958275 /nfs/dbraw/zinc/95/82/75/571958275.db2.gz JPVQYGXBUUYURG-UHFFFAOYSA-N 0 1 153.189 -1.160 10 0 AAAEMN OC[C@@H]1NC[C@@](O)(CO)[C@@H](O)[C@H]1O 140698418 571959154 /nfs/dbraw/zinc/95/91/54/571959154.db2.gz VEINPCHCFHGZLM-ZTYPAOSTSA-N 0 1 193.199 -3.604 10 0 AAAEMN N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 31912463 571961064 /nfs/dbraw/zinc/96/10/64/571961064.db2.gz UUSMORJRYZFLSS-SQOUGZDYSA-N 0 1 149.146 -2.616 10 0 AAAEMN Cc1noc(CNC[C@@H](N)C(N)=O)n1 235802755 571963942 /nfs/dbraw/zinc/96/39/42/571963942.db2.gz KDNLQWUDXRKDGT-RXMQYKEDSA-N 0 1 199.214 -1.720 10 0 AAAEMN NC[C@@H]([NH2+]CC1(CO)CC1)C(=O)[O-] 300822561 571964297 /nfs/dbraw/zinc/96/42/97/571964297.db2.gz BOFUIFNXCUYVHV-ZCFIWIBFSA-N 0 1 188.227 -1.240 10 0 AAAEMN NC[C@H]([NH2+]CC1(CO)CC1)C(=O)[O-] 300822556 571964806 /nfs/dbraw/zinc/96/48/06/571964806.db2.gz BOFUIFNXCUYVHV-LURJTMIESA-N 0 1 188.227 -1.240 10 0 AAAEMN CCOC(=O)CN1C[C@@H](N)C1=O 80775008 571967733 /nfs/dbraw/zinc/96/77/33/571967733.db2.gz JCTOPXWPUXJTSZ-RXMQYKEDSA-N 0 1 172.184 -1.281 10 0 AAAEMN CCOC(=O)CN1C[C@H](N)C1=O 80775007 571968954 /nfs/dbraw/zinc/96/89/54/571968954.db2.gz JCTOPXWPUXJTSZ-YFKPBYRVSA-N 0 1 172.184 -1.281 10 0 AAAEMN C[C@@H](CO)N[C@@H](C[NH3+])C(=O)[O-] 300825518 571969735 /nfs/dbraw/zinc/96/97/35/571969735.db2.gz BUOXVABZONUXDD-WHFBIAKZSA-N 0 1 162.189 -1.631 10 0 AAAEMN C[C@@H](CO)[NH2+][C@@H](CN)C(=O)[O-] 300825518 571969733 /nfs/dbraw/zinc/96/97/33/571969733.db2.gz BUOXVABZONUXDD-WHFBIAKZSA-N 0 1 162.189 -1.631 10 0 AAAEMN Nc1ncnc2[nH]c([C@H](O)CO)nc12 32203344 571971558 /nfs/dbraw/zinc/97/15/58/571971558.db2.gz GTUROBPXBJNFIQ-GSVOUGTGSA-N 0 1 195.182 -1.039 10 0 AAAEMN C[C@H](N)N[C@]1(N)NC=C(N)C(=N)N1 139745320 571973728 /nfs/dbraw/zinc/97/37/28/571973728.db2.gz IAZRIAQJAUPNNE-CVYQJGLWSA-N 0 1 185.235 -2.789 10 0 AAAEMN C[C@@H](N)N[C@@]1(N)NC=C(N)C(=N)N1 139744907 571975040 /nfs/dbraw/zinc/97/50/40/571975040.db2.gz IAZRIAQJAUPNNE-BBIVZNJYSA-N 0 1 185.235 -2.789 10 0 AAAEMN O=Cc1nc2c(=O)[nH]cnc2[nH]c1=O 139747497 571975452 /nfs/dbraw/zinc/97/54/52/571975452.db2.gz VTFNXXWIGNQYSU-UHFFFAOYSA-N 0 1 192.134 -1.181 10 0 AAAEMN O=C(CO)CC(=O)CO 139798990 571975517 /nfs/dbraw/zinc/97/55/17/571975517.db2.gz VMVGBPVRCDIKKS-UHFFFAOYSA-N 0 1 132.115 -1.501 10 0 AAAEMN C[C@H](N)N[C@@]1(N)NC=C(N)C(=N)N1 139745060 571975885 /nfs/dbraw/zinc/97/58/85/571975885.db2.gz IAZRIAQJAUPNNE-AWFVSMACSA-N 0 1 185.235 -2.789 10 0 AAAEMN NC[C@@H]([NH2+]CCNC(N)=O)C(=O)[O-] 300830157 571975889 /nfs/dbraw/zinc/97/58/89/571975889.db2.gz CEIYVWSPPNRELI-SCSAIBSYSA-N 0 1 190.203 -2.344 10 0 AAAEMN OC[C@@H](O)c1nn[n-]n1 32250346 571976152 /nfs/dbraw/zinc/97/61/52/571976152.db2.gz SIHQAETUZNDKCJ-UWTATZPHSA-N 0 1 130.107 -1.775 10 0 AAAEMN OC[C@@H](O)c1nn[nH]n1 32250346 571976155 /nfs/dbraw/zinc/97/61/55/571976155.db2.gz SIHQAETUZNDKCJ-UWTATZPHSA-N 0 1 130.107 -1.775 10 0 AAAEMN NC[C@H]([NH2+]CCNC(N)=O)C(=O)[O-] 300830155 571977253 /nfs/dbraw/zinc/97/72/53/571977253.db2.gz CEIYVWSPPNRELI-BYPYZUCNSA-N 0 1 190.203 -2.344 10 0 AAAEMN Cn1nccc1C[NH2+]C[C@@H](N)C(=O)[O-] 81124310 571977535 /nfs/dbraw/zinc/97/75/35/571977535.db2.gz XVECZFYFJFWSHB-SSDOTTSWSA-N 0 1 198.226 -1.078 10 0 AAAEMN CCN(C)CC[NH2+]C[C@@H](N)C(=O)[O-] 81122933 571977627 /nfs/dbraw/zinc/97/76/27/571977627.db2.gz MNEFFTAFWWAJAD-SSDOTTSWSA-N 0 1 189.259 -1.060 10 0 AAAEMN Cn1nccc1C[NH2+]C[C@H](N)C(=O)[O-] 81124305 571977925 /nfs/dbraw/zinc/97/79/25/571977925.db2.gz XVECZFYFJFWSHB-ZETCQYMHSA-N 0 1 198.226 -1.078 10 0 AAAEMN CN(C)CC[NH2+]C[C@@H](N)C(=O)[O-] 81121948 571978382 /nfs/dbraw/zinc/97/83/82/571978382.db2.gz WNOTVPFGMXJFNZ-ZCFIWIBFSA-N 0 1 175.232 -1.451 10 0 AAAEMN C[C@@H](C[NH2+]C[C@H](N)C(=O)[O-])N(C)C 81123082 571978433 /nfs/dbraw/zinc/97/84/33/571978433.db2.gz JNAXFFGCVVVOLA-BQBZGAKWSA-N 0 1 189.259 -1.062 10 0 AAAEMN Cn1cc(C[NH2+]C[C@@H](N)C(=O)[O-])cn1 81123178 571978896 /nfs/dbraw/zinc/97/88/96/571978896.db2.gz AZQLWGKTZPECQA-SSDOTTSWSA-N 0 1 198.226 -1.078 10 0 AAAEMN CC(=O)N[C@@H](C[NH2+]CCN)C(=O)[O-] 81128502 571979294 /nfs/dbraw/zinc/97/92/94/571979294.db2.gz VKCXVNJPUDBJIZ-LURJTMIESA-N 0 1 189.215 -1.876 10 0 AAAEMN C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1N(C)C 13350288 571979509 /nfs/dbraw/zinc/97/95/09/571979509.db2.gz HPLTVDMRGBCUNZ-IMFYSGRJSA-N 0 1 191.227 -1.625 10 0 AAAEMN C[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1N(C)C 13350306 571979760 /nfs/dbraw/zinc/97/97/60/571979760.db2.gz HPLTVDMRGBCUNZ-GWVFRZDISA-N 0 1 191.227 -1.625 10 0 AAAEMN C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1N(C)C 13350302 571979780 /nfs/dbraw/zinc/97/97/80/571979780.db2.gz HPLTVDMRGBCUNZ-QQGCVABSSA-N 0 1 191.227 -1.625 10 0 AAAEMN C[C@@H](C[NH2+]C[C@@H](N)C(=O)[O-])N(C)C 81152980 571980660 /nfs/dbraw/zinc/98/06/60/571980660.db2.gz JNAXFFGCVVVOLA-NKWVEPMBSA-N 0 1 189.259 -1.062 10 0 AAAEMN CC(=O)N[C@H](C[NH2+]CCN)C(=O)[O-] 81128507 571980849 /nfs/dbraw/zinc/98/08/49/571980849.db2.gz VKCXVNJPUDBJIZ-ZCFIWIBFSA-N 0 1 189.215 -1.876 10 0 AAAEMN C[C@H](C[NH2+]C[C@@H](N)C(=O)[O-])N(C)C 81152984 571981348 /nfs/dbraw/zinc/98/13/48/571981348.db2.gz JNAXFFGCVVVOLA-RNFRBKRXSA-N 0 1 189.259 -1.062 10 0 AAAEMN OCC1=CCN2C[C@H](O)[C@H](O)[C@H]12 13411042 571982543 /nfs/dbraw/zinc/98/25/43/571982543.db2.gz VMWCRDCGNVMCGJ-FXQIFTODSA-N 0 1 171.196 -1.675 10 0 biogenic AAAEMN COC[C@@H](N)C(=O)NCCCCO 300213565 571987240 /nfs/dbraw/zinc/98/72/40/571987240.db2.gz WVJFCNFKTPSPIM-SSDOTTSWSA-N 0 1 190.243 -1.151 10 0 AAAEMN NOC(N)(N)C(CO)(CO)[C@H](N)O 114046422 571989837 /nfs/dbraw/zinc/98/98/37/571989837.db2.gz WQPCAPQPZNVFRN-GSVOUGTGSA-N 0 1 196.207 -4.304 10 0 AAAEMN C1COC[C@H](CC2NNNN2)N1 687770422 571993480 /nfs/dbraw/zinc/99/34/80/571993480.db2.gz BPYMLAJOWVTAAX-YFKPBYRVSA-N 0 1 173.220 -2.192 10 0 AAAEMN C1COC[C@@H](CC2NNNN2)N1 687770417 571993885 /nfs/dbraw/zinc/99/38/85/571993885.db2.gz BPYMLAJOWVTAAX-RXMQYKEDSA-N 0 1 173.220 -2.192 10 0 AAAEMN C[C@H]([N-]c1nnc(CC[NH3+])o1)C(N)=O 235569548 571995162 /nfs/dbraw/zinc/99/51/62/571995162.db2.gz XKDLHDRNHKVNFR-BYPYZUCNSA-N 0 1 199.214 -1.144 10 0 AAAEMN N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1F 13900820 571995338 /nfs/dbraw/zinc/99/53/38/571995338.db2.gz FUJCLTYQZPQJJG-VFUOTHLCSA-N 0 1 181.163 -2.278 10 0 AAAEMN CNC(=O)CCN(C)c1nc(N)n[nH]1 234385431 571996231 /nfs/dbraw/zinc/99/62/31/571996231.db2.gz UPWVBLHJHDEDBU-UHFFFAOYSA-N 0 1 198.230 -1.041 10 0 AAAEMN O=C1C(CO)N[C@H](CO)[C@H]1O 39115742 571996286 /nfs/dbraw/zinc/99/62/86/571996286.db2.gz YACWZQLEGQUPOG-UYFOZJQFSA-N 0 1 161.157 -2.484 10 0 AAAEMN C[C@H](OC=O)C(=O)N1CCNCC1 39115206 571997169 /nfs/dbraw/zinc/99/71/69/571997169.db2.gz XGKNIOYVXOOBAI-ZETCQYMHSA-N 0 1 186.211 -1.020 10 0 AAAEMN CNC(=O)C[N-]c1nnc(C[NH2+]C)o1 234385087 571997183 /nfs/dbraw/zinc/99/71/83/571997183.db2.gz QHERKXHBLZRFMB-UHFFFAOYSA-N 0 1 199.214 -1.053 10 0 AAAEMN C[C@@H]1C[NH2+][C@H](CC(=O)[O-])C(=O)N1 39120536 571997219 /nfs/dbraw/zinc/99/72/19/571997219.db2.gz MQJOPGIJTZPVJY-RFZPGFLSSA-N 0 1 172.184 -1.062 10 0 AAAEMN C[NH2+]Cc1nnc([N-]CC(N)=O)o1 234385399 571997326 /nfs/dbraw/zinc/99/73/26/571997326.db2.gz STXHBLIGIBAUFR-UHFFFAOYSA-N 0 1 185.187 -1.314 10 0 AAAEMN C[C@@H]1C[NH2+][C@@H](CC(=O)[O-])C(=O)N1 39120540 571997367 /nfs/dbraw/zinc/99/73/67/571997367.db2.gz MQJOPGIJTZPVJY-UHNVWZDZSA-N 0 1 172.184 -1.062 10 0 AAAEMN CCONC[C@H](N)C(N)=O 233775597 571999269 /nfs/dbraw/zinc/99/92/69/571999269.db2.gz NKXQANKLSQADAM-BYPYZUCNSA-N 0 1 147.178 -1.660 10 0 AAAEMN C[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N(C)C 14419302 572001398 /nfs/dbraw/zinc/00/13/98/572001398.db2.gz HPLTVDMRGBCUNZ-BJNUKLAGSA-N 0 1 191.227 -1.625 10 0 AAAEMN C[C@H](N[C@@H](C)C(N)=O)C(N)=O 14516411 572007057 /nfs/dbraw/zinc/00/70/57/572007057.db2.gz VSQBQCCWZONACI-IMJSIDKUSA-N 0 1 159.189 -1.676 10 0 AAAEMN CNC(=O)[C@@H](C)NCC(=O)NC1CC1 35140830 572012916 /nfs/dbraw/zinc/01/29/16/572012916.db2.gz ORAJLLHRCBSLOM-ZCFIWIBFSA-N 0 1 199.254 -1.011 10 0 AAAEMN CN1C[C@H](O)C(O)[C@@H](O)C1 14658029 572014059 /nfs/dbraw/zinc/01/40/59/572014059.db2.gz NIWAAFAPSNGUJF-WHFBIAKZSA-N 0 1 147.174 -1.986 10 0 AAAEMN C[C@H](N[C@@H](C)C(=O)N(C)C)C(N)=O 35149275 572014739 /nfs/dbraw/zinc/01/47/39/572014739.db2.gz HEJJTJIRYDJLOW-WDSKDSINSA-N 0 1 187.243 -1.074 10 0 AAAEMN CNC(=O)[C@H](C)N[C@H](C)C(N)=O 35149280 572015287 /nfs/dbraw/zinc/01/52/87/572015287.db2.gz SJJLRWIHORZQMQ-UHNVWZDZSA-N 0 1 173.216 -1.416 10 0 AAAEMN CNC(=O)[C@@H](C)N[C@H](C)C(N)=O 35149282 572016048 /nfs/dbraw/zinc/01/60/48/572016048.db2.gz SJJLRWIHORZQMQ-RFZPGFLSSA-N 0 1 173.216 -1.416 10 0 AAAEMN CNC(=O)[C@@H](C)N[C@@H](C)C(N)=O 35149281 572015606 /nfs/dbraw/zinc/01/56/06/572015606.db2.gz SJJLRWIHORZQMQ-CRCLSJGQSA-N 0 1 173.216 -1.416 10 0 AAAEMN CC(C)NC(=O)CN[C@@H](C)C(N)=O 35148314 572015635 /nfs/dbraw/zinc/01/56/35/572015635.db2.gz HLLWCVPYXRAWEN-LURJTMIESA-N 0 1 187.243 -1.026 10 0 AAAEMN CNC(=O)[C@H](C)N[C@@H](C)C(N)=O 35149279 572015648 /nfs/dbraw/zinc/01/56/48/572015648.db2.gz SJJLRWIHORZQMQ-WHFBIAKZSA-N 0 1 173.216 -1.416 10 0 AAAEMN CCCNC(=O)CN[C@H](C)C(N)=O 35148396 572017033 /nfs/dbraw/zinc/01/70/33/572017033.db2.gz RSMJSBOQKGPFPV-ZCFIWIBFSA-N 0 1 187.243 -1.024 10 0 AAAEMN C[C@@H](NCC(=O)NCC1CC1)C(N)=O 35247492 572018782 /nfs/dbraw/zinc/01/87/82/572018782.db2.gz MGTKFYAMHCZYDY-ZCFIWIBFSA-N 0 1 199.254 -1.024 10 0 AAAEMN C[C@H](NCC(=O)NCC1CC1)C(N)=O 35247490 572019040 /nfs/dbraw/zinc/01/90/40/572019040.db2.gz MGTKFYAMHCZYDY-LURJTMIESA-N 0 1 199.254 -1.024 10 0 AAAEMN NC(=O)[C@H](N)CO[C@@H]1CCOC1 82455307 572020345 /nfs/dbraw/zinc/02/03/45/572020345.db2.gz QFHLYGMFTQYXDS-PHDIDXHHSA-N 0 1 174.200 -1.396 10 0 AAAEMN NC(=O)[C@@H](N)CO[C@@H]1CCOC1 82455305 572021350 /nfs/dbraw/zinc/02/13/50/572021350.db2.gz QFHLYGMFTQYXDS-RITPCOANSA-N 0 1 174.200 -1.396 10 0 AAAEMN NC(=O)[C@@H](N)CO[C@H]1CCOC1 82455306 572022514 /nfs/dbraw/zinc/02/25/14/572022514.db2.gz QFHLYGMFTQYXDS-WDSKDSINSA-N 0 1 174.200 -1.396 10 0 AAAEMN CN(C)CC[S@](=O)CC(N)=O 526838227 572029975 /nfs/dbraw/zinc/02/99/75/572029975.db2.gz IDXNKCNCFPDABK-NSHDSACASA-N 0 1 178.257 -1.218 10 0 AAAEMN CN(C)CC[S@@](=O)CC(N)=O 526838226 572030379 /nfs/dbraw/zinc/03/03/79/572030379.db2.gz IDXNKCNCFPDABK-LLVKDONJSA-N 0 1 178.257 -1.218 10 0 AAAEMN [NH3+]CC(=O)NCC[P@](=O)([O-])O 33756455 572033337 /nfs/dbraw/zinc/03/33/37/572033337.db2.gz PKSAIFMBRHCGAH-UHFFFAOYSA-N 0 1 182.116 -1.761 10 0 AAAEMN CN(C)CC[S@@](=O)C[C@@H](O)CO 526886328 572033808 /nfs/dbraw/zinc/03/38/08/572033808.db2.gz QWTSNQVLHSVWAF-JVXZTZIISA-N 0 1 195.284 -1.350 10 0 AAAEMN CN(C)CC[S@@](=O)C[C@H](O)CO 526886327 572034532 /nfs/dbraw/zinc/03/45/32/572034532.db2.gz QWTSNQVLHSVWAF-JMCQJSRRSA-N 0 1 195.284 -1.350 10 0 AAAEMN CN(C)CC[S@](=O)C[C@H](O)CO 526886329 572034539 /nfs/dbraw/zinc/03/45/39/572034539.db2.gz QWTSNQVLHSVWAF-KRTXAFLBSA-N 0 1 195.284 -1.350 10 0 AAAEMN CS(=O)(=O)NCCNCC(N)=O 35797848 572037384 /nfs/dbraw/zinc/03/73/84/572037384.db2.gz AQHYCKLFUCXNJO-UHFFFAOYSA-N 0 1 195.244 -2.390 10 0 AAAEMN CCN(C)C(=O)CN[C@@H](C)C(N)=O 35794600 572038351 /nfs/dbraw/zinc/03/83/51/572038351.db2.gz HDRNTHMHTXXZJD-LURJTMIESA-N 0 1 187.243 -1.072 10 0 AAAEMN OCCOCCNC1COC1 82488647 572038639 /nfs/dbraw/zinc/03/86/39/572038639.db2.gz NSZODLDVRAGCFU-UHFFFAOYSA-N 0 1 161.201 -1.016 10 0 AAAEMN CC(C)N(CC(N)=O)C(=O)CN 36134778 572038818 /nfs/dbraw/zinc/03/88/18/572038818.db2.gz CMMDFMOHQJGMPP-UHFFFAOYSA-N 0 1 173.216 -1.333 10 0 AAAEMN O=c1[n-][n+](=O)nc2[nH][nH]cc1-2 334138495 572044600 /nfs/dbraw/zinc/04/46/00/572044600.db2.gz DYBAIWHKQQPQPJ-UHFFFAOYSA-O 0 1 154.109 -1.094 10 0 AAAEMN O[C@H]1CNC[C@@H](F)[C@H]1O 34060378 572049888 /nfs/dbraw/zinc/04/98/88/572049888.db2.gz YRPRJLGTUGNAQG-MROZADKFSA-N 0 1 135.138 -1.351 10 0 AAAEMN [NH3+][C@@]1(C(=O)[O-])C[C@@H]2ONC(=O)[C@@H]2C1 34060993 572050486 /nfs/dbraw/zinc/05/04/86/572050486.db2.gz SHSDOGGPWSWMIC-XZFOZZDRSA-N 0 1 186.167 -1.392 10 0 AAAEMN CC[N@H+]1C[C@H](O)[C@@H](O)[C@@H]1CO 34075642 572052974 /nfs/dbraw/zinc/05/29/74/572052974.db2.gz QGVCYTHLXXUCQG-ACZMJKKPSA-N 0 1 161.201 -1.595 10 0 AAAEMN Nc1n[nH]c(N2CCN(C=O)CC2)n1 34123540 572057592 /nfs/dbraw/zinc/05/75/92/572057592.db2.gz UVPDOZDKEFJOLR-UHFFFAOYSA-N 0 1 196.214 -1.335 10 0 AAAEMN CC1(O)C(=O)NC(=O)NC1=O 34164505 572059453 /nfs/dbraw/zinc/05/94/53/572059453.db2.gz QALVYNJUHYOTCW-UHFFFAOYSA-N 0 1 158.113 -1.897 10 0 AAAEMN N=C1N[C@@H](O)[C@@H](O)N1 34160018 572059882 /nfs/dbraw/zinc/05/98/82/572059882.db2.gz WHNIIQCISBORRE-XIXRPRMCSA-N 0 1 117.108 -2.459 10 0 AAAEMN N=C1N[C@@H](O)[C@H](O)N1 34160019 572060549 /nfs/dbraw/zinc/06/05/49/572060549.db2.gz WHNIIQCISBORRE-LWMBPPNESA-N 0 1 117.108 -2.459 10 0 AAAEMN OC[C@H](O)[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 34180108 572061052 /nfs/dbraw/zinc/06/10/52/572061052.db2.gz BUFGNMVFQPEMCL-IECVIRLLSA-N 0 1 193.199 -3.606 10 0 AAAEMN C[NH2+]CCNCC(=O)[O-] 34185323 572061112 /nfs/dbraw/zinc/06/11/12/572061112.db2.gz TWLXIXPHKUXNCB-UHFFFAOYSA-N 0 1 132.163 -1.120 10 0 AAAEMN [NH3+]CCNC[P@](=O)([O-])O 34185309 572061874 /nfs/dbraw/zinc/06/18/74/572061874.db2.gz AVMDBROJIJOCMA-UHFFFAOYSA-N 0 1 154.106 -1.330 10 0 AAAEMN CN1C(=O)C[C@@H](NCCC(N)=O)C1=O 36850822 572069228 /nfs/dbraw/zinc/06/92/28/572069228.db2.gz FEUZIRFNLBXKPI-RXMQYKEDSA-N 0 1 199.210 -1.791 10 0 AAAEMN C[C@H]([NH3+])[C@@H](O)C[P@](=O)([O-])O 34316722 572072431 /nfs/dbraw/zinc/07/24/31/572072431.db2.gz HHQGZLVLHFFTAH-IMJSIDKUSA-N 0 1 169.117 -1.128 10 0 AAAEMN NC(=O)[C@H]1C[C@H](C(N)=O)N1 34337213 572073818 /nfs/dbraw/zinc/07/38/18/572073818.db2.gz UNEMLOZFCVXAKB-PWNYCUMCSA-N 0 1 143.146 -2.313 10 0 AAAEMN CNC(=O)CC[NH2+][C@H](C[NH3+])C(=O)[O-] 300928257 572074228 /nfs/dbraw/zinc/07/42/28/572074228.db2.gz CUFKJZMSILZSKM-RXMQYKEDSA-N 0 1 189.215 -1.876 10 0 AAAEMN CNC(=O)CC[NH2+][C@H](CN)C(=O)[O-] 300928257 572074231 /nfs/dbraw/zinc/07/42/31/572074231.db2.gz CUFKJZMSILZSKM-RXMQYKEDSA-N 0 1 189.215 -1.876 10 0 AAAEMN O[C@@H]1[C@@H](F)C[N@@H+]2CC[C@H](O)[C@@H]2[C@H]1O 34332711 572074940 /nfs/dbraw/zinc/07/49/40/572074940.db2.gz JOYRDAUHIQFEBO-TVNFTVLESA-N 0 1 191.202 -1.505 10 0 AAAEMN O[C@@H]1[C@@H](F)CN2CC[C@H](O)[C@@H]2[C@H]1O 34332711 572074943 /nfs/dbraw/zinc/07/49/43/572074943.db2.gz JOYRDAUHIQFEBO-TVNFTVLESA-N 0 1 191.202 -1.505 10 0 AAAEMN CNC(=O)CC[NH2+][C@@H](C[NH3+])C(=O)[O-] 300928266 572075628 /nfs/dbraw/zinc/07/56/28/572075628.db2.gz CUFKJZMSILZSKM-YFKPBYRVSA-N 0 1 189.215 -1.876 10 0 AAAEMN CNC(=O)CC[NH2+][C@@H](CN)C(=O)[O-] 300928266 572075630 /nfs/dbraw/zinc/07/56/30/572075630.db2.gz CUFKJZMSILZSKM-YFKPBYRVSA-N 0 1 189.215 -1.876 10 0 AAAEMN NC(=O)[C@@H]1C[C@@H](C(N)=O)N1 34337211 572075764 /nfs/dbraw/zinc/07/57/64/572075764.db2.gz UNEMLOZFCVXAKB-HRFVKAFMSA-N 0 1 143.146 -2.313 10 0 AAAEMN C[C@@H]([NH3+])[C@H](O)[P@@](=O)([O-])O 34375183 572076274 /nfs/dbraw/zinc/07/62/74/572076274.db2.gz UEQTWCFLYPSNIA-PWNYCUMCSA-N 0 1 155.090 -1.170 10 0 AAAEMN C[C@@H]([NH3+])[C@H](O)[P@](=O)([O-])O 34375183 572076276 /nfs/dbraw/zinc/07/62/76/572076276.db2.gz UEQTWCFLYPSNIA-PWNYCUMCSA-N 0 1 155.090 -1.170 10 0 AAAEMN C[C@@H]([NH3+])[C@@H](O)[P@@](=O)([O-])O 34375179 572076405 /nfs/dbraw/zinc/07/64/05/572076405.db2.gz UEQTWCFLYPSNIA-GBXIJSLDSA-N 0 1 155.090 -1.170 10 0 AAAEMN C[C@@H]([NH3+])[C@@H](O)[P@](=O)([O-])O 34375179 572076409 /nfs/dbraw/zinc/07/64/09/572076409.db2.gz UEQTWCFLYPSNIA-GBXIJSLDSA-N 0 1 155.090 -1.170 10 0 AAAEMN C[C@H]([NH3+])[C@@H](O)[P@@](=O)([O-])O 34375177 572077138 /nfs/dbraw/zinc/07/71/38/572077138.db2.gz UEQTWCFLYPSNIA-HRFVKAFMSA-N 0 1 155.090 -1.170 10 0 AAAEMN C[C@H]([NH3+])[C@@H](O)[P@](=O)([O-])O 34375177 572077140 /nfs/dbraw/zinc/07/71/40/572077140.db2.gz UEQTWCFLYPSNIA-HRFVKAFMSA-N 0 1 155.090 -1.170 10 0 AAAEMN C[C@H]([NH3+])[C@H](O)[P@](=O)([O-])O 34375181 572078056 /nfs/dbraw/zinc/07/80/56/572078056.db2.gz UEQTWCFLYPSNIA-STHAYSLISA-N 0 1 155.090 -1.170 10 0 AAAEMN C[C@H]([NH3+])[C@H](O)[P@@](=O)([O-])O 34375181 572078054 /nfs/dbraw/zinc/07/80/54/572078054.db2.gz UEQTWCFLYPSNIA-STHAYSLISA-N 0 1 155.090 -1.170 10 0 AAAEMN OCP(O)(CO)(CO)CO 34411191 572080053 /nfs/dbraw/zinc/08/00/53/572080053.db2.gz ZUWHQXKNRYNJDL-UHFFFAOYSA-N 0 1 172.117 -1.754 10 0 AAAEMN CCn1ncc(=O)[nH]c1=O 16887532 572082089 /nfs/dbraw/zinc/08/20/89/572082089.db2.gz OZQFXJWREVGCAU-UHFFFAOYSA-N 0 1 141.130 -1.049 10 0 AAAEMN [NH3+]CC(=O)NC[P@](=O)([O-])O 34469021 572083532 /nfs/dbraw/zinc/08/35/32/572083532.db2.gz JZCSMMPWEAKXBU-UHFFFAOYSA-N 0 1 168.089 -1.804 10 0 AAAEMN O[C@H]1C[N@H+]2CC[C@@H](O)[C@H](O)[C@H]2[C@H]1O 34480139 572085089 /nfs/dbraw/zinc/08/50/89/572085089.db2.gz CEJFEMNDBLIDFB-LQOSVEJXSA-N 0 1 189.211 -2.482 10 0 AAAEMN N[C@H]1C(=O)N[C@H](CO)[C@@H](O)[C@@H]1O 34479461 572085627 /nfs/dbraw/zinc/08/56/27/572085627.db2.gz IKZBGISFGHLFHK-TXICZTDVSA-N 0 1 176.172 -3.474 10 0 AAAEMN O[C@H]1C=CC[N@@H+]2C[C@H](O)[C@H](O)[C@H]12 34479295 572085988 /nfs/dbraw/zinc/08/59/88/572085988.db2.gz PFSRZTHZLUQLLG-XAMCCFCMSA-N 0 1 171.196 -1.677 10 0 AAAEMN O=C1NCCN1CCN1CC(CO)C1 84988820 572087274 /nfs/dbraw/zinc/08/72/74/572087274.db2.gz STAHVGRSSUGVOC-UHFFFAOYSA-N 0 1 199.254 -1.064 10 0 AAAEMN OCCOCCN1CC(CO)C1 84988926 572088080 /nfs/dbraw/zinc/08/80/80/572088080.db2.gz DDKDGADWLNPBMO-UHFFFAOYSA-N 0 1 175.228 -1.081 10 0 AAAEMN C[P@](=O)([O-])CNC(=O)C[NH3+] 34540286 572090224 /nfs/dbraw/zinc/09/02/24/572090224.db2.gz HYADWXPVUPESFA-UHFFFAOYSA-N 0 1 166.117 -1.081 10 0 AAAEMN O[C@@H]1[C@@H]2CNC[C@@H](O2)[C@H]1O 34539917 572091420 /nfs/dbraw/zinc/09/14/20/572091420.db2.gz YQXGMMJAVBBDOW-JGWLITMVSA-N 0 1 145.158 -1.921 10 0 AAAEMN C[C@@H](CO)C[NH2+][C@@H](CN)C(=O)[O-] 300935053 572093664 /nfs/dbraw/zinc/09/36/64/572093664.db2.gz DFMXVQYDTMUVTC-RITPCOANSA-N 0 1 176.216 -1.384 10 0 AAAEMN C[C@H](CO)C[NH2+][C@H](CN)C(=O)[O-] 300935046 572094058 /nfs/dbraw/zinc/09/40/58/572094058.db2.gz DFMXVQYDTMUVTC-NTSWFWBYSA-N 0 1 176.216 -1.384 10 0 AAAEMN COC[C@@H](N)C(=O)N(C)CCCO 300937690 572106081 /nfs/dbraw/zinc/10/60/81/572106081.db2.gz GAKPEFYUHBWXIA-SSDOTTSWSA-N 0 1 190.243 -1.199 10 0 AAAEMN CC(C)(O)C[NH2+][C@H](CN)C(=O)[O-] 300938730 572107581 /nfs/dbraw/zinc/10/75/81/572107581.db2.gz DMTKKHXJZKHOQT-RXMQYKEDSA-N 0 1 176.216 -1.241 10 0 AAAEMN CC(C)(NC(=O)CN)C(N)=O 17537002 572108625 /nfs/dbraw/zinc/10/86/25/572108625.db2.gz QASALXWOXHUBNN-UHFFFAOYSA-N 0 1 159.189 -1.675 10 0 AAAEMN C[C@H]([NH3+])C(=O)NC[P@](=O)([O-])O 34743474 572108757 /nfs/dbraw/zinc/10/87/57/572108757.db2.gz VSCIMFFPYDZRDE-VKHMYHEASA-N 0 1 182.116 -1.415 10 0 AAAEMN CC(C)(O)C[NH2+][C@@H](CN)C(=O)[O-] 300938735 572109416 /nfs/dbraw/zinc/10/94/16/572109416.db2.gz DMTKKHXJZKHOQT-YFKPBYRVSA-N 0 1 176.216 -1.241 10 0 AAAEMN CCN(C)C(=O)CNCC(=O)NC 37224914 572109721 /nfs/dbraw/zinc/10/97/21/572109721.db2.gz PLWAWNUOLSJMIU-UHFFFAOYSA-N 0 1 187.243 -1.200 10 0 AAAEMN CC(C)(NCC(N)=O)C(N)=O 17551524 572109824 /nfs/dbraw/zinc/10/98/24/572109824.db2.gz XSAHSZQKKXTMQX-UHFFFAOYSA-N 0 1 159.189 -1.675 10 0 AAAEMN C[C@@H]([NH3+])C(=O)NC[P@](=O)([O-])O 34743475 572109912 /nfs/dbraw/zinc/10/99/12/572109912.db2.gz VSCIMFFPYDZRDE-GSVOUGTGSA-N 0 1 182.116 -1.415 10 0 AAAEMN C[N@@H+](CCC(=O)[O-])CC(N)=O 37268836 572111548 /nfs/dbraw/zinc/11/15/48/572111548.db2.gz WZUGTYLQSYDUEZ-UHFFFAOYSA-N 0 1 160.173 -1.122 10 0 AAAEMN COC[C@H](C)OC[C@@H](N)C(N)=O 69510896 572115743 /nfs/dbraw/zinc/11/57/43/572115743.db2.gz CVMAHWISZNMYIY-NTSWFWBYSA-N 0 1 176.216 -1.150 10 0 AAAEMN COC[C@@H](C)OC[C@@H](N)C(N)=O 69510899 572116133 /nfs/dbraw/zinc/11/61/33/572116133.db2.gz CVMAHWISZNMYIY-PHDIDXHHSA-N 0 1 176.216 -1.150 10 0 AAAEMN [NH3+][C@H]1C[C@H]([P@](=O)([O-])O)NC1=O 35034914 572116638 /nfs/dbraw/zinc/11/66/38/572116638.db2.gz STTUVYPNAHZWEZ-HRFVKAFMSA-N 0 1 180.100 -1.663 10 0 AAAEMN OC[C@@H]1N[C@@H](CO)[C@H](O)C(O)[C@H]1O 35051658 572117082 /nfs/dbraw/zinc/11/70/82/572117082.db2.gz CLVUFWXGNIFGNC-BXKVDMCESA-N 0 1 193.199 -3.606 10 0 AAAEMN COC[C@H](C)OC[C@H](N)C(N)=O 69510889 572118073 /nfs/dbraw/zinc/11/80/73/572118073.db2.gz CVMAHWISZNMYIY-WDSKDSINSA-N 0 1 176.216 -1.150 10 0 AAAEMN COC[C@@H](C)OC[C@H](N)C(N)=O 69510892 572119127 /nfs/dbraw/zinc/11/91/27/572119127.db2.gz CVMAHWISZNMYIY-RITPCOANSA-N 0 1 176.216 -1.150 10 0 AAAEMN CN1C(=O)NC(=O)C(=CN)C1=O 18022236 572122561 /nfs/dbraw/zinc/12/25/61/572122561.db2.gz ZOMAWLNRGFZJIX-VKHMYHEASA-N 0 1 169.140 -1.040 10 0 AAAEMN NC[C@@H]([NH2+]CCOCCO)C(=O)[O-] 300952626 572133404 /nfs/dbraw/zinc/13/34/04/572133404.db2.gz FORDNIVUIMVVFJ-ZCFIWIBFSA-N 0 1 192.215 -2.003 10 0 AAAEMN [NH3+]C[C@@H]([NH2+]CCn1ccnn1)C(=O)[O-] 300954536 572141580 /nfs/dbraw/zinc/14/15/80/572141580.db2.gz FSKFYBPZXCRWJB-ZCFIWIBFSA-N 0 1 199.214 -1.720 10 0 AAAEMN NC[C@@H]([NH2+]CCn1ccnn1)C(=O)[O-] 300954536 572141584 /nfs/dbraw/zinc/14/15/84/572141584.db2.gz FSKFYBPZXCRWJB-ZCFIWIBFSA-N 0 1 199.214 -1.720 10 0 AAAEMN C[C@@H](O)CC[NH2+][C@@H](CN)C(=O)[O-] 300956041 572144509 /nfs/dbraw/zinc/14/45/09/572144509.db2.gz FVJGGUJDLSDKHW-RITPCOANSA-N 0 1 176.216 -1.241 10 0 AAAEMN C[C@H](O)CC[NH2+][C@@H](CN)C(=O)[O-] 300956042 572144625 /nfs/dbraw/zinc/14/46/25/572144625.db2.gz FVJGGUJDLSDKHW-WDSKDSINSA-N 0 1 176.216 -1.241 10 0 AAAEMN C[C@H](O)CC[NH2+][C@H](CN)C(=O)[O-] 300956039 572144694 /nfs/dbraw/zinc/14/46/94/572144694.db2.gz FVJGGUJDLSDKHW-NTSWFWBYSA-N 0 1 176.216 -1.241 10 0 AAAEMN C[C@@H](O)CC[NH2+][C@H](CN)C(=O)[O-] 300956040 572144833 /nfs/dbraw/zinc/14/48/33/572144833.db2.gz FVJGGUJDLSDKHW-PHDIDXHHSA-N 0 1 176.216 -1.241 10 0 AAAEMN C[C@H](CO)NC(=O)CNC(=O)CN 37482080 572155178 /nfs/dbraw/zinc/15/51/78/572155178.db2.gz MZZSVSNJTKMEMD-RXMQYKEDSA-N 0 1 189.215 -2.442 10 0 AAAEMN C[C@@H](CO)NC(=O)CNC(=O)CN 37482079 572156967 /nfs/dbraw/zinc/15/69/67/572156967.db2.gz MZZSVSNJTKMEMD-YFKPBYRVSA-N 0 1 189.215 -2.442 10 0 AAAEMN NCC(=O)NCC(=O)NCCO 37481922 572159492 /nfs/dbraw/zinc/15/94/92/572159492.db2.gz MGMYBWFYDCMLLB-UHFFFAOYSA-N 0 1 175.188 -2.830 10 0 AAAEMN CCCNC(=O)CN(C)C(=O)CN 37498084 572162629 /nfs/dbraw/zinc/16/26/29/572162629.db2.gz OYUBCRBTOFSBRH-UHFFFAOYSA-N 0 1 187.243 -1.070 10 0 AAAEMN NC(=O)[C@H](O)CN[C@H]1COC[C@H]1O 300396371 572169022 /nfs/dbraw/zinc/16/90/22/572169022.db2.gz CZTKTLOGDMOBQM-KVQBGUIXSA-N 0 1 190.199 -2.818 10 0 AAAEMN C[C@@H]1O[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O 35644384 572181460 /nfs/dbraw/zinc/18/14/60/572181460.db2.gz UTVXFQMLZSPQLB-GKFJPSPNSA-N 0 1 163.173 -2.227 10 0 in-vitro AAAEMN COC(CNCC(N)=O)OC 70159838 572182264 /nfs/dbraw/zinc/18/22/64/572182264.db2.gz FDSPXABCDBKNIB-UHFFFAOYSA-N 0 1 162.189 -1.320 10 0 AAAEMN N[C@]1(C(=O)NCCCO)CCOC1 82963482 572184288 /nfs/dbraw/zinc/18/42/88/572184288.db2.gz YLDIIJAXZLOSKY-MRVPVSSYSA-N 0 1 188.227 -1.397 10 0 AAAEMN CN(CCO)C(=O)[C@@]1(N)CCOC1 82963750 572184378 /nfs/dbraw/zinc/18/43/78/572184378.db2.gz MUQNFYUAOMGKMQ-MRVPVSSYSA-N 0 1 188.227 -1.445 10 0 AAAEMN CN(CCO)C(=O)[C@]1(N)CCOC1 82963749 572184467 /nfs/dbraw/zinc/18/44/67/572184467.db2.gz MUQNFYUAOMGKMQ-QMMMGPOBSA-N 0 1 188.227 -1.445 10 0 AAAEMN CNC(=O)CNCC(OC)OC 70159842 572184931 /nfs/dbraw/zinc/18/49/31/572184931.db2.gz ZFGRTEGDKCUKHT-UHFFFAOYSA-N 0 1 176.216 -1.059 10 0 AAAEMN COCCNC(=O)[C@@]1(N)CCOC1 82963274 572185139 /nfs/dbraw/zinc/18/51/39/572185139.db2.gz HETCSVGQCSGKRX-MRVPVSSYSA-N 0 1 188.227 -1.133 10 0 AAAEMN N[C@@]1(C(=O)NCCCO)CCOC1 82963481 572185230 /nfs/dbraw/zinc/18/52/30/572185230.db2.gz YLDIIJAXZLOSKY-QMMMGPOBSA-N 0 1 188.227 -1.397 10 0 AAAEMN COCCNC(=O)[C@]1(N)CCOC1 82963273 572185358 /nfs/dbraw/zinc/18/53/58/572185358.db2.gz HETCSVGQCSGKRX-QMMMGPOBSA-N 0 1 188.227 -1.133 10 0 AAAEMN CS(=O)(=O)CCNC[C@H](O)CO 37750518 572187730 /nfs/dbraw/zinc/18/77/30/572187730.db2.gz FUQXAISIFYMDMS-LURJTMIESA-N 0 1 197.256 -2.026 10 0 AAAEMN OC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 100806182 572188471 /nfs/dbraw/zinc/18/84/71/572188471.db2.gz CLVUFWXGNIFGNC-DXYLWFGTSA-N 0 1 193.199 -3.606 10 0 AAAEMN OC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 100806197 572189830 /nfs/dbraw/zinc/18/98/30/572189830.db2.gz CLVUFWXGNIFGNC-IECVIRLLSA-N 0 1 193.199 -3.606 10 0 AAAEMN CN(CCO)C(=O)CNC(=O)CN 37809267 572194232 /nfs/dbraw/zinc/19/42/32/572194232.db2.gz BSXNDIDXUVJLIH-UHFFFAOYSA-N 0 1 189.215 -2.488 10 0 AAAEMN COC(=O)CC[NH2+][C@@H](CN)C(=O)[O-] 300973980 572197276 /nfs/dbraw/zinc/19/72/76/572197276.db2.gz HLDQLSRVANODOC-YFKPBYRVSA-N 0 1 190.199 -1.449 10 0 AAAEMN COC(=O)CC[NH2+][C@H](CN)C(=O)[O-] 300973978 572197866 /nfs/dbraw/zinc/19/78/66/572197866.db2.gz HLDQLSRVANODOC-RXMQYKEDSA-N 0 1 190.199 -1.449 10 0 AAAEMN c1nnn(-c2nc[nH]n2)n1 19770068 572198678 /nfs/dbraw/zinc/19/86/78/572198678.db2.gz KWKCDQOQGRXBFM-UHFFFAOYSA-N 0 1 137.106 -1.220 10 0 AAAEMN OC[C@@H]1N[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 100837435 572199100 /nfs/dbraw/zinc/19/91/00/572199100.db2.gz CLVUFWXGNIFGNC-UUGMBHAOSA-N 0 1 193.199 -3.606 10 0 AAAEMN CCS(=O)(=O)CC[C@H](N)C(N)=O 83144579 572200592 /nfs/dbraw/zinc/20/05/92/572200592.db2.gz IZYQWNFVIJDHID-YFKPBYRVSA-N 0 1 194.256 -1.376 10 0 AAAEMN CCS(=O)(=O)CC[C@@H](N)C(N)=O 83144581 572201097 /nfs/dbraw/zinc/20/10/97/572201097.db2.gz IZYQWNFVIJDHID-RXMQYKEDSA-N 0 1 194.256 -1.376 10 0 AAAEMN CN(C)CC(=O)N1CCN(C=O)CC1 83145523 572202113 /nfs/dbraw/zinc/20/21/13/572202113.db2.gz VLPWHUGKQAGGRF-UHFFFAOYSA-N 0 1 199.254 -1.151 10 0 AAAEMN [NH3+][C@](O)(Cc1cnc[nH]1)C(=O)[O-] 113025190 572204094 /nfs/dbraw/zinc/20/40/94/572204094.db2.gz HSFOBLRKJTWQRO-LURJTMIESA-N 0 1 171.156 -1.316 10 0 AAAEMN OC[C@@H](O)CNCc1cncnc1 83340769 572204446 /nfs/dbraw/zinc/20/44/46/572204446.db2.gz PBWWDXPAYLFUQZ-QMMMGPOBSA-N 0 1 183.211 -1.081 10 0 AAAEMN OC[C@H](O)CNCc1cncnc1 83340770 572205784 /nfs/dbraw/zinc/20/57/84/572205784.db2.gz PBWWDXPAYLFUQZ-MRVPVSSYSA-N 0 1 183.211 -1.081 10 0 AAAEMN CC(=O)N[C@H]1NCC[C@@H](O)[C@@H]1O 36373103 572207732 /nfs/dbraw/zinc/20/77/32/572207732.db2.gz MNIZPEAGGGLBFK-DSYKOEDSSA-N 0 1 174.200 -1.836 10 0 AAAEMN [NH3+][C@]1(C(=O)[O-])C[C@@H]2ONC(=O)[C@@H]2C1 36420190 572209581 /nfs/dbraw/zinc/20/95/81/572209581.db2.gz SHSDOGGPWSWMIC-FPGMHGEDSA-N 0 1 186.167 -1.392 10 0 AAAEMN O[C@H]1C[N@H+]2CC[C@H](O)[C@H](O)[C@H]2[C@@H]1O 36459252 572210361 /nfs/dbraw/zinc/21/03/61/572210361.db2.gz CEJFEMNDBLIDFB-DMHSOCPYSA-N 0 1 189.211 -2.482 10 0 AAAEMN CN[C@H]1C(=O)CN2CCC(=O)[C@@H]12 36455876 572211714 /nfs/dbraw/zinc/21/17/14/572211714.db2.gz MLACXARFDXBQTF-YUMQZZPRSA-N 0 1 168.196 -1.200 10 0 AAAEMN CN[C@H](c1nnc[nH]1)c1nnnn1C 687922838 572217610 /nfs/dbraw/zinc/21/76/10/572217610.db2.gz RHEQXQBOENCWJL-SCSAIBSYSA-N 0 1 194.202 -1.363 10 0 AAAEMN CNC(=O)[C@@H](C)NCC(N)=O 20360757 572219017 /nfs/dbraw/zinc/21/90/17/572219017.db2.gz GKSUYPZRNLGURC-SCSAIBSYSA-N 0 1 159.189 -1.804 10 0 AAAEMN C[C@H](NCC(N)=O)C(N)=O 20361890 572219593 /nfs/dbraw/zinc/21/95/93/572219593.db2.gz WDUZSKAMHRPWGV-VKHMYHEASA-N 0 1 145.162 -2.065 10 0 AAAEMN CNC(=O)[C@H](C)NCC(N)=O 20360758 572219747 /nfs/dbraw/zinc/21/97/47/572219747.db2.gz GKSUYPZRNLGURC-BYPYZUCNSA-N 0 1 159.189 -1.804 10 0 AAAEMN CN[C@@H](c1nnc[nH]1)c1nnnn1C 687922835 572219905 /nfs/dbraw/zinc/21/99/05/572219905.db2.gz RHEQXQBOENCWJL-BYPYZUCNSA-N 0 1 194.202 -1.363 10 0 AAAEMN C[C@@H](O)C[N@H+](C)[C@H](CN)C(=O)[O-] 300984043 572221091 /nfs/dbraw/zinc/22/10/91/572221091.db2.gz INJFAAFPRUOBKR-PHDIDXHHSA-N 0 1 176.216 -1.289 10 0 AAAEMN C[C@@H](O)C[N@@H+](C)[C@H](CN)C(=O)[O-] 300984043 572221095 /nfs/dbraw/zinc/22/10/95/572221095.db2.gz INJFAAFPRUOBKR-PHDIDXHHSA-N 0 1 176.216 -1.289 10 0 AAAEMN CC[C@H](O)C[NH2+][C@H](CN)C(=O)[O-] 300984645 572222294 /nfs/dbraw/zinc/22/22/94/572222294.db2.gz IPPIAFNREPYHFH-NTSWFWBYSA-N 0 1 176.216 -1.241 10 0 AAAEMN C[C@@H](O)C[N@H+](C)[C@@H](CN)C(=O)[O-] 300984046 572222440 /nfs/dbraw/zinc/22/24/40/572222440.db2.gz INJFAAFPRUOBKR-RITPCOANSA-N 0 1 176.216 -1.289 10 0 AAAEMN C[C@@H](O)C[N@@H+](C)[C@@H](CN)C(=O)[O-] 300984046 572222444 /nfs/dbraw/zinc/22/24/44/572222444.db2.gz INJFAAFPRUOBKR-RITPCOANSA-N 0 1 176.216 -1.289 10 0 AAAEMN C[C@H](O)C[N@H+](C)[C@@H](CN)C(=O)[O-] 300984048 572222857 /nfs/dbraw/zinc/22/28/57/572222857.db2.gz INJFAAFPRUOBKR-WDSKDSINSA-N 0 1 176.216 -1.289 10 0 AAAEMN C[C@H](O)C[N@@H+](C)[C@@H](CN)C(=O)[O-] 300984048 572222859 /nfs/dbraw/zinc/22/28/59/572222859.db2.gz INJFAAFPRUOBKR-WDSKDSINSA-N 0 1 176.216 -1.289 10 0 AAAEMN CC[C@@H](O)C[NH2+][C@@H](CN)C(=O)[O-] 300984647 572222891 /nfs/dbraw/zinc/22/28/91/572222891.db2.gz IPPIAFNREPYHFH-RITPCOANSA-N 0 1 176.216 -1.241 10 0 AAAEMN CC[C@@H](O)C[NH2+][C@H](CN)C(=O)[O-] 300984646 572222895 /nfs/dbraw/zinc/22/28/95/572222895.db2.gz IPPIAFNREPYHFH-PHDIDXHHSA-N 0 1 176.216 -1.241 10 0 AAAEMN CC[C@H](O)C[NH2+][C@@H](CN)C(=O)[O-] 300984648 572223002 /nfs/dbraw/zinc/22/30/02/572223002.db2.gz IPPIAFNREPYHFH-WDSKDSINSA-N 0 1 176.216 -1.241 10 0 AAAEMN COC(=O)C(=O)N1CCN[C@H](C)C1 67799225 572225245 /nfs/dbraw/zinc/22/52/45/572225245.db2.gz GPJUMJUVTFJSQT-ZCFIWIBFSA-N 0 1 186.211 -1.020 10 0 AAAEMN COC(=O)C(=O)N1CCN[C@@H](C)C1 67799226 572225899 /nfs/dbraw/zinc/22/58/99/572225899.db2.gz GPJUMJUVTFJSQT-LURJTMIESA-N 0 1 186.211 -1.020 10 0 AAAEMN C[C@H]([NH2+][C@@H]1CC(=O)NC1=O)C(=O)[O-] 36854950 572225958 /nfs/dbraw/zinc/22/59/58/572225958.db2.gz MUKVOGRLZIECGW-IUYQGCFVSA-N 0 1 186.167 -1.536 10 0 AAAEMN C[C@@H](NC[C@@H](N)C(N)=O)C(N)=O 235202062 572227567 /nfs/dbraw/zinc/22/75/67/572227567.db2.gz RVMXUBYGBOQNDW-QWWZWVQMSA-N 0 1 174.204 -2.738 10 0 AAAEMN CN(C)C(=O)CN[C@H]1COC[C@@H]1O 37886649 572228981 /nfs/dbraw/zinc/22/89/81/572228981.db2.gz PFCDMZJOEGQRCJ-BQBZGAKWSA-N 0 1 188.227 -1.576 10 0 AAAEMN CN(C)C(=O)CN[C@@H]1COC[C@H]1O 37886650 572229191 /nfs/dbraw/zinc/22/91/91/572229191.db2.gz PFCDMZJOEGQRCJ-RNFRBKRXSA-N 0 1 188.227 -1.576 10 0 AAAEMN NC[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](CO)C1 300994392 572231100 /nfs/dbraw/zinc/23/11/00/572231100.db2.gz JTAGHRHPPHQYOG-RNFRBKRXSA-N 0 1 188.227 -1.288 10 0 AAAEMN NC[C@H](C(=O)[O-])[N@H+]1CC[C@@H](CO)C1 300994392 572231102 /nfs/dbraw/zinc/23/11/02/572231102.db2.gz JTAGHRHPPHQYOG-RNFRBKRXSA-N 0 1 188.227 -1.288 10 0 AAAEMN [NH3+]C[C@H](C(=O)[O-])N1CC[C@@H](CO)C1 300994392 572231104 /nfs/dbraw/zinc/23/11/04/572231104.db2.gz JTAGHRHPPHQYOG-RNFRBKRXSA-N 0 1 188.227 -1.288 10 0 AAAEMN NC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](CO)C1 300994396 572231536 /nfs/dbraw/zinc/23/15/36/572231536.db2.gz JTAGHRHPPHQYOG-RQJHMYQMSA-N 0 1 188.227 -1.288 10 0 AAAEMN NC[C@@H](C(=O)[O-])[N@H+]1CC[C@@H](CO)C1 300994396 572231538 /nfs/dbraw/zinc/23/15/38/572231538.db2.gz JTAGHRHPPHQYOG-RQJHMYQMSA-N 0 1 188.227 -1.288 10 0 AAAEMN [NH3+]C[C@@H](C(=O)[O-])N1CC[C@@H](CO)C1 300994396 572231539 /nfs/dbraw/zinc/23/15/39/572231539.db2.gz JTAGHRHPPHQYOG-RQJHMYQMSA-N 0 1 188.227 -1.288 10 0 AAAEMN NC[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](CO)C1 300994384 572231613 /nfs/dbraw/zinc/23/16/13/572231613.db2.gz JTAGHRHPPHQYOG-BQBZGAKWSA-N 0 1 188.227 -1.288 10 0 AAAEMN NC[C@@H](C(=O)[O-])[N@H+]1CC[C@H](CO)C1 300994384 572231616 /nfs/dbraw/zinc/23/16/16/572231616.db2.gz JTAGHRHPPHQYOG-BQBZGAKWSA-N 0 1 188.227 -1.288 10 0 AAAEMN [NH3+]C[C@@H](C(=O)[O-])N1CC[C@H](CO)C1 300994384 572231620 /nfs/dbraw/zinc/23/16/20/572231620.db2.gz JTAGHRHPPHQYOG-BQBZGAKWSA-N 0 1 188.227 -1.288 10 0 AAAEMN C[C@@H](NC[C@@H]([NH3+])C(=O)[O-])C(N)=O 235204634 572231658 /nfs/dbraw/zinc/23/16/58/572231658.db2.gz PMWYNADWFYLCIW-QWWZWVQMSA-N 0 1 175.188 -2.138 10 0 AAAEMN NC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](CO)C1 300994389 572231886 /nfs/dbraw/zinc/23/18/86/572231886.db2.gz JTAGHRHPPHQYOG-NKWVEPMBSA-N 0 1 188.227 -1.288 10 0 AAAEMN NC[C@H](C(=O)[O-])[N@H+]1CC[C@H](CO)C1 300994389 572231890 /nfs/dbraw/zinc/23/18/90/572231890.db2.gz JTAGHRHPPHQYOG-NKWVEPMBSA-N 0 1 188.227 -1.288 10 0 AAAEMN [NH3+]C[C@H](C(=O)[O-])N1CC[C@H](CO)C1 300994389 572231896 /nfs/dbraw/zinc/23/18/96/572231896.db2.gz JTAGHRHPPHQYOG-NKWVEPMBSA-N 0 1 188.227 -1.288 10 0 AAAEMN CCN(CCC(N)=O)CC(=O)NC 42267587 572234603 /nfs/dbraw/zinc/23/46/03/572234603.db2.gz PCWMTJJSXLIUGI-UHFFFAOYSA-N 0 1 187.243 -1.070 10 0 AAAEMN CN(C)C(=O)CN[C@H]1CCN(C)C1=O 70582967 572236516 /nfs/dbraw/zinc/23/65/16/572236516.db2.gz AHXSPQGYDCKXJL-ZETCQYMHSA-N 0 1 199.254 -1.105 10 0 AAAEMN CCNC(=O)CN[C@@H]1CCN(C)C1=O 70583047 572237321 /nfs/dbraw/zinc/23/73/21/572237321.db2.gz GTIBJXAWVCJLRB-SSDOTTSWSA-N 0 1 199.254 -1.057 10 0 AAAEMN CCNC(=O)CN[C@H]1CCN(C)C1=O 70583048 572238744 /nfs/dbraw/zinc/23/87/44/572238744.db2.gz GTIBJXAWVCJLRB-ZETCQYMHSA-N 0 1 199.254 -1.057 10 0 AAAEMN COC[C@H](O)CNC1COC1 70590388 572239232 /nfs/dbraw/zinc/23/92/32/572239232.db2.gz VKUMFHZFHJOBIC-SSDOTTSWSA-N 0 1 161.201 -1.018 10 0 AAAEMN COC[C@@H](O)CNC1COC1 70590389 572240539 /nfs/dbraw/zinc/24/05/39/572240539.db2.gz VKUMFHZFHJOBIC-ZETCQYMHSA-N 0 1 161.201 -1.018 10 0 AAAEMN C[NH2+]CC(=O)NCc1nnc[n-]1 37920105 572240939 /nfs/dbraw/zinc/24/09/39/572240939.db2.gz JISGTDZPIOFJCF-UHFFFAOYSA-N 0 1 169.188 -1.360 10 0 AAAEMN N[C@H]1CN(CCNC(=O)C2CC2)C1=O 229369671 572242222 /nfs/dbraw/zinc/24/22/22/572242222.db2.gz UVRFCRLMXOCUQZ-ZETCQYMHSA-N 0 1 197.238 -1.318 10 0 AAAEMN C[C@H](CO)[NH2+]C1(C(=O)[O-])CNC1 725342259 572246209 /nfs/dbraw/zinc/24/62/09/572246209.db2.gz HMHLUQOWNXUDSF-RXMQYKEDSA-N 0 1 174.200 -1.617 10 0 AAAEMN CNC(=O)[C@@H](C)NC[C@@H](N)C(N)=O 234398804 572250529 /nfs/dbraw/zinc/25/05/29/572250529.db2.gz GSBBGJPYFHCVQF-RFZPGFLSSA-N 0 1 188.231 -2.477 10 0 AAAEMN CCN(CCO)[C@@H]1CC(=O)NC1=O 50105316 572251700 /nfs/dbraw/zinc/25/17/00/572251700.db2.gz BGMQEJFTQWZFHF-ZCFIWIBFSA-N 0 1 186.211 -1.284 10 0 AAAEMN COC[C@@H](O)CN(C)[C@H](C)C(N)=O 50117248 572252433 /nfs/dbraw/zinc/25/24/33/572252433.db2.gz JWCDHXQDQAANSI-RQJHMYQMSA-N 0 1 190.243 -1.201 10 0 AAAEMN CO[N-]C(=O)C[N@@H+](C)[C@H](C)CO 307974716 572327436 /nfs/dbraw/zinc/32/74/36/572327436.db2.gz JYXFHLHGLYTBAJ-ZCFIWIBFSA-N 0 1 176.216 -1.023 10 0 AAAEMN CO[N-]C(=O)C[N@@H+](C)[C@@H](C)CO 307974715 572326600 /nfs/dbraw/zinc/32/66/00/572326600.db2.gz JYXFHLHGLYTBAJ-LURJTMIESA-N 0 1 176.216 -1.023 10 0 AAAEMN NC(=O)[C@@H]([NH3+])CC(=O)NCC(=O)[O-] 238628048 572330738 /nfs/dbraw/zinc/33/07/38/572330738.db2.gz JSCHTWFOTMUGRD-VKHMYHEASA-N 0 1 189.171 -2.610 10 0 AAAEMN C[C@H](N)C(=O)CN 60085781 572334363 /nfs/dbraw/zinc/33/43/63/572334363.db2.gz QGXRFSPKWGXYMG-VKHMYHEASA-N 0 1 102.137 -1.139 10 0 AAAEMN [NH3+]C[C@@H](O)C(=O)NCCc1cnc[nH]1 238622852 572335339 /nfs/dbraw/zinc/33/53/39/572335339.db2.gz PDJWIAYQGUKDRY-SSDOTTSWSA-N 0 1 198.226 -1.612 10 0 AAAEMN N=C1C[C@H](N)C(=O)[C@@H](O)[C@@H]1O 238639632 572344888 /nfs/dbraw/zinc/34/48/88/572344888.db2.gz VRIABSSTHQUXHU-LLXBHDTHSA-N 0 1 158.157 -1.972 10 0 AAAEMN CNC(=O)CNC[C@@H](O)CO 88284115 572348354 /nfs/dbraw/zinc/34/83/54/572348354.db2.gz BOMUZDMBAOFUAV-RXMQYKEDSA-N 0 1 162.189 -2.325 10 0 AAAEMN CCCNC(=O)CNC[C@@H](O)CO 88284218 572348867 /nfs/dbraw/zinc/34/88/67/572348867.db2.gz VJNHNPMIPWZFOS-SSDOTTSWSA-N 0 1 190.243 -1.545 10 0 AAAEMN CC(C)NC(=O)CNC[C@@H](O)CO 88284222 572349000 /nfs/dbraw/zinc/34/90/00/572349000.db2.gz XIPPVCSHBNSJLH-SSDOTTSWSA-N 0 1 190.243 -1.546 10 0 AAAEMN O=C(CNC[C@@H](O)CO)NC1CC1 88284226 572349406 /nfs/dbraw/zinc/34/94/06/572349406.db2.gz GWJKHWYAYFCKCW-SSDOTTSWSA-N 0 1 188.227 -1.792 10 0 AAAEMN CCNC(=O)CNC[C@@H](O)CO 88284207 572349696 /nfs/dbraw/zinc/34/96/96/572349696.db2.gz OCQGMRIEMMFGTC-ZCFIWIBFSA-N 0 1 176.216 -1.935 10 0 AAAEMN CO[C@@H](CO)NC(=O)[C@@H](N)[C@H](C)O 307986990 572351402 /nfs/dbraw/zinc/35/14/02/572351402.db2.gz KRQLDFHHVOXJBR-ZLUOBGJFSA-N 0 1 192.215 -2.225 10 0 AAAEMN NCc1ccc(C(=O)NCC(N)=O)o1 87045360 572354505 /nfs/dbraw/zinc/35/45/05/572354505.db2.gz SAYWGWXCGVRXEE-UHFFFAOYSA-N 0 1 197.194 -1.047 10 0 AAAEMN N[C@H]1CN(C(CO)(CO)CO)C1=O 236332569 572354547 /nfs/dbraw/zinc/35/45/47/572354547.db2.gz KSLOTCBOYZTWHV-YFKPBYRVSA-N 0 1 190.199 -3.128 10 0 AAAEMN NC(=O)CCNCC(=O)CO 238645904 572355175 /nfs/dbraw/zinc/35/51/75/572355175.db2.gz GAYLXTPLDMTPIC-UHFFFAOYSA-N 0 1 160.173 -1.987 10 0 AAAEMN NC(=O)CNC(=O)[C@H](N)CCO 238668058 572357318 /nfs/dbraw/zinc/35/73/18/572357318.db2.gz SVONFOPGVYPZAO-SCSAIBSYSA-N 0 1 175.188 -2.702 10 0 AAAEMN NC(=[NH2+])NC(=O)NCC(=O)[O-] 44124079 572357796 /nfs/dbraw/zinc/35/77/96/572357796.db2.gz MNLQECBWUJUYFU-UHFFFAOYSA-N 0 1 160.133 -1.736 10 0 AAAEMN CN1CCO[C@H](C(=O)CN)C1 76593064 572365053 /nfs/dbraw/zinc/36/50/53/572365053.db2.gz ZOYWKCJAMNXSRH-ZETCQYMHSA-N 0 1 158.201 -1.155 10 0 AAAEMN CN1CCOC[C@@H]1C(=O)CN 76593058 572365108 /nfs/dbraw/zinc/36/51/08/572365108.db2.gz VPRWSJVESUUDDN-ZCFIWIBFSA-N 0 1 158.201 -1.155 10 0 AAAEMN CN1CCO[C@@H](C(=O)CN)C1 76593067 572366279 /nfs/dbraw/zinc/36/62/79/572366279.db2.gz ZOYWKCJAMNXSRH-SSDOTTSWSA-N 0 1 158.201 -1.155 10 0 AAAEMN CN1CCOC[C@H]1C(=O)CN 76593061 572366790 /nfs/dbraw/zinc/36/67/90/572366790.db2.gz VPRWSJVESUUDDN-LURJTMIESA-N 0 1 158.201 -1.155 10 0 AAAEMN COC(=O)[C@@H](C)NC[C@H](N)C(N)=O 234535784 572376009 /nfs/dbraw/zinc/37/60/09/572376009.db2.gz IZZPKDDOSVPTQQ-UHNVWZDZSA-N 0 1 189.215 -2.050 10 0 AAAEMN OCC(CO)NCc1cncnc1 83690889 572376707 /nfs/dbraw/zinc/37/67/07/572376707.db2.gz PKXCLACDIPEIBU-UHFFFAOYSA-N 0 1 183.211 -1.081 10 0 AAAEMN C[N@@H+](CCC(N)=O)C(CO)CO 307994322 572371725 /nfs/dbraw/zinc/37/17/25/572371725.db2.gz AJEQAKRGEVQNNZ-UHFFFAOYSA-N 0 1 176.216 -1.853 10 0 AAAEMN NC(=O)C[C@@H](N)c1cc(=O)[nH]c(=O)[nH]1 44255469 572375903 /nfs/dbraw/zinc/37/59/03/572375903.db2.gz KYYCPOSZWJUVPP-GSVOUGTGSA-N 0 1 198.182 -1.649 10 0 AAAEMN CN1CC[C@H](NC(CO)CO)C1=O 83693538 572376201 /nfs/dbraw/zinc/37/62/01/572376201.db2.gz ACPRKPOPNACVHU-ZETCQYMHSA-N 0 1 188.227 -1.840 10 0 AAAEMN CNC(=O)[C@H](C)NC(CO)CO 83694209 572377859 /nfs/dbraw/zinc/37/78/59/572377859.db2.gz RQKFNENPVSNVLS-YFKPBYRVSA-N 0 1 176.216 -1.936 10 0 AAAEMN NC(=O)C[C@H](N)c1cc(=O)[nH]c(=O)[nH]1 44255472 572376934 /nfs/dbraw/zinc/37/69/34/572376934.db2.gz KYYCPOSZWJUVPP-VKHMYHEASA-N 0 1 198.182 -1.649 10 0 AAAEMN CNC(=O)[C@@H](C)NC(CO)CO 83694212 572377693 /nfs/dbraw/zinc/37/76/93/572377693.db2.gz RQKFNENPVSNVLS-RXMQYKEDSA-N 0 1 176.216 -1.936 10 0 AAAEMN CN1CC[C@@H](NC(CO)CO)C1=O 83693541 572378106 /nfs/dbraw/zinc/37/81/06/572378106.db2.gz ACPRKPOPNACVHU-SSDOTTSWSA-N 0 1 188.227 -1.840 10 0 AAAEMN COC(=O)CCNC[C@@H]([NH3+])C(=O)[O-] 234535707 572378155 /nfs/dbraw/zinc/37/81/55/572378155.db2.gz KWZYCUWREMHLHL-RXMQYKEDSA-N 0 1 190.199 -1.449 10 0 AAAEMN CCNC(=O)[C@H](C)NC(CO)CO 83695649 572380104 /nfs/dbraw/zinc/38/01/04/572380104.db2.gz LHPSEVFONAUGMN-LURJTMIESA-N 0 1 190.243 -1.546 10 0 AAAEMN COC(=O)CCNC[C@H]([NH3+])C(=O)[O-] 234536879 572380294 /nfs/dbraw/zinc/38/02/94/572380294.db2.gz KWZYCUWREMHLHL-YFKPBYRVSA-N 0 1 190.199 -1.449 10 0 AAAEMN C[C@@H](NC(CO)CO)C(N)=O 83694588 572381240 /nfs/dbraw/zinc/38/12/40/572381240.db2.gz XCSYTNYOKHBGOP-SCSAIBSYSA-N 0 1 162.189 -2.197 10 0 AAAEMN C[C@H](NC(CO)CO)C(N)=O 83694585 572382428 /nfs/dbraw/zinc/38/24/28/572382428.db2.gz XCSYTNYOKHBGOP-BYPYZUCNSA-N 0 1 162.189 -2.197 10 0 AAAEMN NC(=O)NC(=O)CNC(CO)CO 83694875 572381491 /nfs/dbraw/zinc/38/14/91/572381491.db2.gz RRKPYBUREMLAOE-UHFFFAOYSA-N 0 1 191.187 -2.876 10 0 AAAEMN C[C@H](NC(CO)CO)C(=O)N(C)C 83694909 572381819 /nfs/dbraw/zinc/38/18/19/572381819.db2.gz HJAAZLINKCPUCZ-LURJTMIESA-N 0 1 190.243 -1.594 10 0 AAAEMN [NH3+][C@H](CNC(CO)CO)C(=O)[O-] 83696024 572382026 /nfs/dbraw/zinc/38/20/26/572382026.db2.gz ZCGAFHZUISHRRP-RXMQYKEDSA-N 0 1 178.188 -2.659 10 0 AAAEMN C[C@@H](NC(CO)CO)C(=O)N(C)C 83694913 572382571 /nfs/dbraw/zinc/38/25/71/572382571.db2.gz HJAAZLINKCPUCZ-ZCFIWIBFSA-N 0 1 190.243 -1.594 10 0 AAAEMN [NH3+][C@H](CCc1n[nH]c(=O)o1)C(=O)[O-] 238682659 572383277 /nfs/dbraw/zinc/38/32/77/572383277.db2.gz YBLZWJGDJSSNLC-GSVOUGTGSA-N 0 1 187.155 -1.293 10 0 AAAEMN NC(=O)[C@@H](CO)NC(=O)[C@H](N)CO 238687390 572385875 /nfs/dbraw/zinc/38/58/75/572385875.db2.gz HDOZMIGAWQOTIH-QWWZWVQMSA-N 0 1 191.187 -3.732 10 0 AAAEMN NC(=O)[C@H](CO)NC(=O)[C@H](N)CO 238687354 572387050 /nfs/dbraw/zinc/38/70/50/572387050.db2.gz HDOZMIGAWQOTIH-DMTCNVIQSA-N 0 1 191.187 -3.732 10 0 AAAEMN O=C([O-])[C@H]1CC[N@H+](C(CO)CO)C1 238692042 572387872 /nfs/dbraw/zinc/38/78/72/572387872.db2.gz NXQZFXSVACPDSC-LURJTMIESA-N 0 1 189.211 -1.254 10 0 AAAEMN O=C([O-])[C@H]1CCC[N@@H+]1C(CO)CO 238691950 572387910 /nfs/dbraw/zinc/38/79/10/572387910.db2.gz LZPFBPUEAODIHW-SSDOTTSWSA-N 0 1 189.211 -1.111 10 0 AAAEMN O=C([O-])[C@@H]1CCC[N@@H+]1C(CO)CO 238691980 572387936 /nfs/dbraw/zinc/38/79/36/572387936.db2.gz LZPFBPUEAODIHW-ZETCQYMHSA-N 0 1 189.211 -1.111 10 0 AAAEMN COC(=O)[C@H](C)NC[C@H](N)C(N)=O 234538021 572394443 /nfs/dbraw/zinc/39/44/43/572394443.db2.gz IZZPKDDOSVPTQQ-WHFBIAKZSA-N 0 1 189.215 -2.050 10 0 AAAEMN OC[C@H](O)[C@@H](O)[C@H](O)c1cnc[nH]1 308015214 572401692 /nfs/dbraw/zinc/40/16/92/572401692.db2.gz NFARKZJOWDCJHH-RRKCRQDMSA-N 0 1 188.183 -1.843 10 0 AAAEMN COCCN[C@@](C)(CO)C(N)=O 308019355 572426442 /nfs/dbraw/zinc/42/64/42/572426442.db2.gz TUQSENUKUVXTJS-ZETCQYMHSA-N 0 1 176.216 -1.541 10 0 AAAEMN NCc1nnc2n1CC[S@](=O)C2 76631480 572426543 /nfs/dbraw/zinc/42/65/43/572426543.db2.gz GYTKEYHSXQUJDX-GFCCVEGCSA-N 0 1 186.240 -1.001 10 0 AAAEMN CN(CC(N)=O)C(=O)C1(N)CC1 83834150 572428548 /nfs/dbraw/zinc/42/85/48/572428548.db2.gz VCNOFPXMYMSCPI-UHFFFAOYSA-N 0 1 171.200 -1.579 10 0 AAAEMN CCOC(=O)C[C@H](N)C(N)=O 83825542 572429167 /nfs/dbraw/zinc/42/91/67/572429167.db2.gz NBJMJWGVQKYABP-BYPYZUCNSA-N 0 1 160.173 -1.248 10 0 AAAEMN N[C@@H](C[N@H+](CCO)C1CC1)C(=O)[O-] 83832633 572429283 /nfs/dbraw/zinc/42/92/83/572429283.db2.gz XSIJKRJPPJJRJX-ZETCQYMHSA-N 0 1 188.227 -1.145 10 0 AAAEMN N[C@@H](C[N@@H+](CCO)C1CC1)C(=O)[O-] 83832633 572429284 /nfs/dbraw/zinc/42/92/84/572429284.db2.gz XSIJKRJPPJJRJX-ZETCQYMHSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[N@H+](CCO)C[C@@H](N)C(=O)[O-] 83832474 572429444 /nfs/dbraw/zinc/42/94/44/572429444.db2.gz YUCFOGVZMUALQJ-RXMQYKEDSA-N 0 1 162.189 -1.678 10 0 AAAEMN C[N@@H+](CCO)C[C@@H](N)C(=O)[O-] 83832474 572429448 /nfs/dbraw/zinc/42/94/48/572429448.db2.gz YUCFOGVZMUALQJ-RXMQYKEDSA-N 0 1 162.189 -1.678 10 0 AAAEMN CNC(=O)CN(C)C(=O)C1(N)CC1 83834157 572429474 /nfs/dbraw/zinc/42/94/74/572429474.db2.gz IJRBWZSUVHWRBP-UHFFFAOYSA-N 0 1 185.227 -1.318 10 0 AAAEMN NCc1nnc2n1CC[S@@](=O)C2 76631478 572429494 /nfs/dbraw/zinc/42/94/94/572429494.db2.gz GYTKEYHSXQUJDX-LBPRGKRZSA-N 0 1 186.240 -1.001 10 0 AAAEMN N[C@@H](C[N@H+]1CCC[C@@H]1CO)C(=O)[O-] 83832529 572429495 /nfs/dbraw/zinc/42/94/95/572429495.db2.gz QJOWUYZUQXHIIJ-RQJHMYQMSA-N 0 1 188.227 -1.145 10 0 AAAEMN [NH3+][C@@H](CN1CCC[C@@H]1CO)C(=O)[O-] 83832529 572429500 /nfs/dbraw/zinc/42/95/00/572429500.db2.gz QJOWUYZUQXHIIJ-RQJHMYQMSA-N 0 1 188.227 -1.145 10 0 AAAEMN CC[N@@H+](CCO)C[C@H](N)C(=O)[O-] 83832479 572429634 /nfs/dbraw/zinc/42/96/34/572429634.db2.gz NEMQYEAHGYAXTJ-LURJTMIESA-N 0 1 176.216 -1.288 10 0 AAAEMN CCN(CCO)C[C@H]([NH3+])C(=O)[O-] 83832479 572429640 /nfs/dbraw/zinc/42/96/40/572429640.db2.gz NEMQYEAHGYAXTJ-LURJTMIESA-N 0 1 176.216 -1.288 10 0 AAAEMN C[N@@H+](CCO)C[C@H](N)C(=O)[O-] 83832472 572429931 /nfs/dbraw/zinc/42/99/31/572429931.db2.gz YUCFOGVZMUALQJ-YFKPBYRVSA-N 0 1 162.189 -1.678 10 0 AAAEMN C[N@H+](CCO)C[C@H](N)C(=O)[O-] 83832472 572429929 /nfs/dbraw/zinc/42/99/29/572429929.db2.gz YUCFOGVZMUALQJ-YFKPBYRVSA-N 0 1 162.189 -1.678 10 0 AAAEMN C[C@H](O)C[N@@H+](C)C[C@H](N)C(=O)[O-] 83832692 572429976 /nfs/dbraw/zinc/42/99/76/572429976.db2.gz SSDDBISCTWJWPX-WDSKDSINSA-N 0 1 176.216 -1.289 10 0 AAAEMN C[C@H](O)CN(C)C[C@H]([NH3+])C(=O)[O-] 83832692 572429979 /nfs/dbraw/zinc/42/99/79/572429979.db2.gz SSDDBISCTWJWPX-WDSKDSINSA-N 0 1 176.216 -1.289 10 0 AAAEMN N[C@H](C[N@H+](CCO)C1CC1)C(=O)[O-] 83832635 572430017 /nfs/dbraw/zinc/43/00/17/572430017.db2.gz XSIJKRJPPJJRJX-SSDOTTSWSA-N 0 1 188.227 -1.145 10 0 AAAEMN N[C@H](C[N@@H+](CCO)C1CC1)C(=O)[O-] 83832635 572430019 /nfs/dbraw/zinc/43/00/19/572430019.db2.gz XSIJKRJPPJJRJX-SSDOTTSWSA-N 0 1 188.227 -1.145 10 0 AAAEMN CC[N@@H+](CCO)C[C@@H](N)C(=O)[O-] 83832481 572430056 /nfs/dbraw/zinc/43/00/56/572430056.db2.gz NEMQYEAHGYAXTJ-ZCFIWIBFSA-N 0 1 176.216 -1.288 10 0 AAAEMN CCN(CCO)C[C@@H]([NH3+])C(=O)[O-] 83832481 572430059 /nfs/dbraw/zinc/43/00/59/572430059.db2.gz NEMQYEAHGYAXTJ-ZCFIWIBFSA-N 0 1 176.216 -1.288 10 0 AAAEMN C[C@@H](O)C[N@@H+](C)C[C@H](N)C(=O)[O-] 83832694 572431386 /nfs/dbraw/zinc/43/13/86/572431386.db2.gz SSDDBISCTWJWPX-RITPCOANSA-N 0 1 176.216 -1.289 10 0 AAAEMN C[C@@H](O)CN(C)C[C@H]([NH3+])C(=O)[O-] 83832694 572431390 /nfs/dbraw/zinc/43/13/90/572431390.db2.gz SSDDBISCTWJWPX-RITPCOANSA-N 0 1 176.216 -1.289 10 0 AAAEMN N[C@@H](C[N@H+]1CCC[C@H]1CO)C(=O)[O-] 83832530 572431763 /nfs/dbraw/zinc/43/17/63/572431763.db2.gz QJOWUYZUQXHIIJ-BQBZGAKWSA-N 0 1 188.227 -1.145 10 0 AAAEMN [NH3+][C@@H](CN1CCC[C@H]1CO)C(=O)[O-] 83832530 572431765 /nfs/dbraw/zinc/43/17/65/572431765.db2.gz QJOWUYZUQXHIIJ-BQBZGAKWSA-N 0 1 188.227 -1.145 10 0 AAAEMN O=C(NC[C@H](O)CO)c1ncn[nH]1 83824101 572431770 /nfs/dbraw/zinc/43/17/70/572431770.db2.gz PVZSLEHGMHJPLK-BYPYZUCNSA-N 0 1 186.171 -2.112 10 0 AAAEMN O=C(NC[C@H](O)CO)c1nc[nH]n1 83824101 572431773 /nfs/dbraw/zinc/43/17/73/572431773.db2.gz PVZSLEHGMHJPLK-BYPYZUCNSA-N 0 1 186.171 -2.112 10 0 AAAEMN CCOC(=O)C[C@@H](N)C(N)=O 83825545 572431909 /nfs/dbraw/zinc/43/19/09/572431909.db2.gz NBJMJWGVQKYABP-SCSAIBSYSA-N 0 1 160.173 -1.248 10 0 AAAEMN COC(=O)[C@H]([NH3+])CCC(=O)[N-]C#N 238800089 572434477 /nfs/dbraw/zinc/43/44/77/572434477.db2.gz FSDAHSCDDIURLJ-RXMQYKEDSA-N 0 1 185.183 -1.136 10 0 AAAEMN CONC[C@H](N)C(N)=O 234739632 572446715 /nfs/dbraw/zinc/44/67/15/572446715.db2.gz QJACLOKTQGFKLR-VKHMYHEASA-N 0 1 133.151 -2.050 10 0 AAAEMN CCOC(=O)[C@@H]([NH3+])[C@@H](O)CC(=O)[O-] 238252078 572458742 /nfs/dbraw/zinc/45/87/42/572458742.db2.gz BPYYRCVULQDPPI-NJGYIYPDSA-N 0 1 191.183 -1.288 10 0 AAAEMN CCOC(=O)[C@H]([NH3+])C[C@@H](O)C(=O)[O-] 238253987 572461417 /nfs/dbraw/zinc/46/14/17/572461417.db2.gz DLUDYDKTAWIAKR-RFZPGFLSSA-N 0 1 191.183 -1.288 10 0 AAAEMN CCOC(=O)[C@H]([NH3+])[C@@H](O)CC(=O)[O-] 238254450 572462154 /nfs/dbraw/zinc/46/21/54/572462154.db2.gz BPYYRCVULQDPPI-UJURSFKZSA-N 0 1 191.183 -1.288 10 0 AAAEMN CCOC(=O)[C@H]([NH3+])C[C@H](O)C(=O)[O-] 238254036 572463140 /nfs/dbraw/zinc/46/31/40/572463140.db2.gz DLUDYDKTAWIAKR-UHNVWZDZSA-N 0 1 191.183 -1.288 10 0 AAAEMN CCOC(=O)[C@H]([NH3+])[C@H](O)CC(=O)[O-] 238254696 572463188 /nfs/dbraw/zinc/46/31/88/572463188.db2.gz BPYYRCVULQDPPI-INEUFUBQSA-N 0 1 191.183 -1.288 10 0 AAAEMN CCn1ncnc1C[C@H](N)C(N)=O 83978691 572472966 /nfs/dbraw/zinc/47/29/66/572472966.db2.gz QBOFTDUKSHGYKN-YFKPBYRVSA-N 0 1 183.215 -1.347 10 0 AAAEMN CCn1ncnc1C[C@@H](N)C(N)=O 83978693 572473249 /nfs/dbraw/zinc/47/32/49/572473249.db2.gz QBOFTDUKSHGYKN-RXMQYKEDSA-N 0 1 183.215 -1.347 10 0 AAAEMN Cc1n[nH]c(C(=O)N(C)CC(N)=O)n1 87446635 572478529 /nfs/dbraw/zinc/47/85/29/572478529.db2.gz VPCILPDPDSRWAY-UHFFFAOYSA-N 0 1 197.198 -1.330 10 0 AAAEMN Cc1nnc(C(=O)NCCC(N)=O)[nH]1 87446934 572477270 /nfs/dbraw/zinc/47/72/70/572477270.db2.gz ZLYOXKQDUVSEPT-UHFFFAOYSA-N 0 1 197.198 -1.282 10 0 AAAEMN CCc1nnc(C(=O)NCC(N)=O)[nH]1 87445827 572478239 /nfs/dbraw/zinc/47/82/39/572478239.db2.gz FYXYPUYZTHCUHW-UHFFFAOYSA-N 0 1 197.198 -1.418 10 0 AAAEMN O=C([O-])[C@H]1CNCC[N@H+]1CCCO 84023942 572481235 /nfs/dbraw/zinc/48/12/35/572481235.db2.gz BCJSLXWXTUBXAQ-SSDOTTSWSA-N 0 1 188.227 -1.273 10 0 AAAEMN O=C([O-])[C@H]1CNCC[N@@H+]1CCCO 84023942 572481237 /nfs/dbraw/zinc/48/12/37/572481237.db2.gz BCJSLXWXTUBXAQ-SSDOTTSWSA-N 0 1 188.227 -1.273 10 0 AAAEMN O=C([O-])[C@@H]1CNCC[N@H+]1CCCO 84023940 572482732 /nfs/dbraw/zinc/48/27/32/572482732.db2.gz BCJSLXWXTUBXAQ-ZETCQYMHSA-N 0 1 188.227 -1.273 10 0 AAAEMN O=C([O-])[C@@H]1CNCC[N@@H+]1CCCO 84023940 572482736 /nfs/dbraw/zinc/48/27/36/572482736.db2.gz BCJSLXWXTUBXAQ-ZETCQYMHSA-N 0 1 188.227 -1.273 10 0 AAAEMN C[N@@H+]1CCN[C@@H](CC(N)=O)C1 141365249 572484160 /nfs/dbraw/zinc/48/41/60/572484160.db2.gz JAQMFCSINWUYPF-LURJTMIESA-N 0 1 157.217 -1.235 10 0 AAAEMN C[N@@H+]1CCN[C@H](CC(N)=O)C1 141365442 572484942 /nfs/dbraw/zinc/48/49/42/572484942.db2.gz JAQMFCSINWUYPF-ZCFIWIBFSA-N 0 1 157.217 -1.235 10 0 AAAEMN CC(=O)NCCNC(=O)c1ncn[nH]1 87441781 572485410 /nfs/dbraw/zinc/48/54/10/572485410.db2.gz YZWJGSZKQFCSTA-UHFFFAOYSA-N 0 1 197.198 -1.329 10 0 AAAEMN CC(=O)NCCNC(=O)c1nc[nH]n1 87441781 572485414 /nfs/dbraw/zinc/48/54/14/572485414.db2.gz YZWJGSZKQFCSTA-UHFFFAOYSA-N 0 1 197.198 -1.329 10 0 AAAEMN C[N@H+]1C[C@H](O)[C@H](C(=O)[O-])C1 250586962 572486858 /nfs/dbraw/zinc/48/68/58/572486858.db2.gz GUFQGQVZEYMKQF-UHNVWZDZSA-N 0 1 145.158 -1.007 10 0 AAAEMN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H](O)C1 250586966 572488300 /nfs/dbraw/zinc/48/83/00/572488300.db2.gz GUFQGQVZEYMKQF-WHFBIAKZSA-N 0 1 145.158 -1.007 10 0 AAAEMN CCOCCCNC(=O)[C@@H](N)CO 238265026 572488411 /nfs/dbraw/zinc/48/84/11/572488411.db2.gz PEDNINGNLQPIJT-ZETCQYMHSA-N 0 1 190.243 -1.151 10 0 AAAEMN C[N@@H+]1C[C@@H]2[C@H](C1)[C@@]2(N)C(=O)[O-] 250603044 572494198 /nfs/dbraw/zinc/49/41/98/572494198.db2.gz KOOZURXGKSYQMF-CNYLLVADSA-N 0 1 156.185 -1.040 10 0 AAAEMN CN1C[C@@H]2[C@H](C1)[C@@]2([NH3+])C(=O)[O-] 250603044 572494200 /nfs/dbraw/zinc/49/42/00/572494200.db2.gz KOOZURXGKSYQMF-CNYLLVADSA-N 0 1 156.185 -1.040 10 0 AAAEMN C[N@H+]1C[C@@H]2C(=O)NC(=O)[C@H]2[C@@H]1C(=O)[O-] 250639331 572503167 /nfs/dbraw/zinc/50/31/67/572503167.db2.gz SSMZDFPREAWWLN-VPENINKCSA-N 0 1 198.178 -1.726 10 0 AAAEMN C[N@H+]1C[C@@H]2C(=O)NC(=O)[C@@H]2[C@H]1C(=O)[O-] 250639335 572504556 /nfs/dbraw/zinc/50/45/56/572504556.db2.gz SSMZDFPREAWWLN-YUPRTTJUSA-N 0 1 198.178 -1.726 10 0 AAAEMN COCC[NH2+][C@@H](CN)C(=O)[O-] 84180197 572507942 /nfs/dbraw/zinc/50/79/42/572507942.db2.gz NQEOOOYPVFWSPS-YFKPBYRVSA-N 0 1 162.189 -1.366 10 0 AAAEMN NC[C@@H]([NH2+]CCCO)C(=O)[O-] 84180648 572508011 /nfs/dbraw/zinc/50/80/11/572508011.db2.gz PIGILTJVIMZAPP-RXMQYKEDSA-N 0 1 162.189 -1.630 10 0 AAAEMN NC[C@H]([NH2+]CCCO)C(=O)[O-] 84180646 572509189 /nfs/dbraw/zinc/50/91/89/572509189.db2.gz PIGILTJVIMZAPP-YFKPBYRVSA-N 0 1 162.189 -1.630 10 0 AAAEMN COCC[NH2+][C@H](CN)C(=O)[O-] 84180198 572509463 /nfs/dbraw/zinc/50/94/63/572509463.db2.gz NQEOOOYPVFWSPS-RXMQYKEDSA-N 0 1 162.189 -1.366 10 0 AAAEMN CNC(=O)CNC(=O)c1[nH]ncc1N 62810842 572514601 /nfs/dbraw/zinc/51/46/01/572514601.db2.gz WCLDVGCTGVQQAX-UHFFFAOYSA-N 0 1 197.198 -1.532 10 0 AAAEMN Nc1cn[nH]c1C(=O)NCCO 62810810 572515857 /nfs/dbraw/zinc/51/58/57/572515857.db2.gz FVQMMHPXWDEAQO-UHFFFAOYSA-N 0 1 170.172 -1.286 10 0 AAAEMN C[C@](N)(CN1CCOCC1)C(N)=O 45226171 572517018 /nfs/dbraw/zinc/51/70/18/572517018.db2.gz YWPDWOCNFVABGZ-QMMMGPOBSA-N 0 1 187.243 -1.479 10 0 AAAEMN C[C@@](N)(CN1CCOCC1)C(N)=O 45226168 572519772 /nfs/dbraw/zinc/51/97/72/572519772.db2.gz YWPDWOCNFVABGZ-MRVPVSSYSA-N 0 1 187.243 -1.479 10 0 AAAEMN O=C(C[C@@H]1COCCN1)NCCO 87508480 572520948 /nfs/dbraw/zinc/52/09/48/572520948.db2.gz SANJHAUHGVMYTP-SSDOTTSWSA-N 0 1 188.227 -1.527 10 0 AAAEMN O=C(C[C@H]1COCCN1)NCCO 87508477 572521380 /nfs/dbraw/zinc/52/13/80/572521380.db2.gz SANJHAUHGVMYTP-ZETCQYMHSA-N 0 1 188.227 -1.527 10 0 AAAEMN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H](NC=O)C1 250653050 572523370 /nfs/dbraw/zinc/52/33/70/572523370.db2.gz XFUYVJMCFIENHN-WDSKDSINSA-N 0 1 172.184 -1.253 10 0 AAAEMN C[N@H+]1C[C@H](NC=O)[C@H](C(=O)[O-])C1 250653048 572523485 /nfs/dbraw/zinc/52/34/85/572523485.db2.gz XFUYVJMCFIENHN-RITPCOANSA-N 0 1 172.184 -1.253 10 0 AAAEMN N[C@H](CC[N@@H+]1CC[C@@H](O)C1)C(=O)[O-] 250837223 572526383 /nfs/dbraw/zinc/52/63/83/572526383.db2.gz LCFODHZEAQMJRX-RNFRBKRXSA-N 0 1 188.227 -1.145 10 0 AAAEMN N[C@H](CC[N@H+]1CC[C@@H](O)C1)C(=O)[O-] 250837223 572526384 /nfs/dbraw/zinc/52/63/84/572526384.db2.gz LCFODHZEAQMJRX-RNFRBKRXSA-N 0 1 188.227 -1.145 10 0 AAAEMN [NH3+][C@H](CCN1CC[C@@H](O)C1)C(=O)[O-] 250837223 572526388 /nfs/dbraw/zinc/52/63/88/572526388.db2.gz LCFODHZEAQMJRX-RNFRBKRXSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@@H]1CN(C[C@H](N)C(N)=O)CCO1 45377604 572528197 /nfs/dbraw/zinc/52/81/97/572528197.db2.gz ZKDIACBURLYDPY-RQJHMYQMSA-N 0 1 187.243 -1.480 10 0 AAAEMN N[C@H](CC[N@@H+]1CC[C@H](O)C1)C(=O)[O-] 250837221 572528279 /nfs/dbraw/zinc/52/82/79/572528279.db2.gz LCFODHZEAQMJRX-NKWVEPMBSA-N 0 1 188.227 -1.145 10 0 AAAEMN N[C@H](CC[N@H+]1CC[C@H](O)C1)C(=O)[O-] 250837221 572528281 /nfs/dbraw/zinc/52/82/81/572528281.db2.gz LCFODHZEAQMJRX-NKWVEPMBSA-N 0 1 188.227 -1.145 10 0 AAAEMN [NH3+][C@H](CCN1CC[C@H](O)C1)C(=O)[O-] 250837221 572528286 /nfs/dbraw/zinc/52/82/86/572528286.db2.gz LCFODHZEAQMJRX-NKWVEPMBSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@H]1CN(C[C@H](N)C(N)=O)CCO1 45377606 572530596 /nfs/dbraw/zinc/53/05/96/572530596.db2.gz ZKDIACBURLYDPY-BQBZGAKWSA-N 0 1 187.243 -1.480 10 0 AAAEMN NC(=O)[C@H]1NCCN2CCOC[C@H]12 250805460 572534031 /nfs/dbraw/zinc/53/40/31/572534031.db2.gz CJICWFBFQAFIFJ-RQJHMYQMSA-N 0 1 185.227 -1.856 10 0 AAAEMN COC(=O)CNC[C@H](N)C(N)=O 232425811 572535562 /nfs/dbraw/zinc/53/55/62/572535562.db2.gz WUULGLQVUQCARD-BYPYZUCNSA-N 0 1 175.188 -2.438 10 0 AAAEMN O=C([O-])[C@@H]1C[N@@H+]2CCNC[C@H]12 250808633 572536132 /nfs/dbraw/zinc/53/61/32/572536132.db2.gz CYMCXUKORFCUMM-PHDIDXHHSA-N 0 1 156.185 -1.025 10 0 AAAEMN O=C([O-])[C@@H]1C[N@H+]2CCNC[C@H]12 250808633 572536135 /nfs/dbraw/zinc/53/61/35/572536135.db2.gz CYMCXUKORFCUMM-PHDIDXHHSA-N 0 1 156.185 -1.025 10 0 AAAEMN NC(=O)[C@H]1NCCN2CCOC[C@@H]12 250805457 572536370 /nfs/dbraw/zinc/53/63/70/572536370.db2.gz CJICWFBFQAFIFJ-BQBZGAKWSA-N 0 1 185.227 -1.856 10 0 AAAEMN C[NH+]1CCN(CC(CO)CO)CC1 238296949 572538547 /nfs/dbraw/zinc/53/85/47/572538547.db2.gz HCAOZFLIMLYGMD-UHFFFAOYSA-N 0 1 188.271 -1.165 10 0 AAAEMN O=C(c1cnc[nH]1)N(CCO)CCO 84377446 572541059 /nfs/dbraw/zinc/54/10/59/572541059.db2.gz HNGHNBKHHAYLHO-UHFFFAOYSA-N 0 1 199.210 -1.164 10 0 AAAEMN NC(=O)CC[C@H](N)c1nc(=O)[nH]o1 74280727 572544371 /nfs/dbraw/zinc/54/43/71/572544371.db2.gz ADJBYISJEAXLJE-VKHMYHEASA-N 0 1 186.171 -1.372 10 0 AAAEMN CNC(=O)[C@@H](NC)[C@@H](O)C(=O)NC 238314752 572550582 /nfs/dbraw/zinc/55/05/82/572550582.db2.gz GLLJEMXBCLRBGG-CRCLSJGQSA-N 0 1 189.215 -2.573 10 0 AAAEMN C[C@@H](N)C(=O)Cc1nnn(C)n1 235149647 572551300 /nfs/dbraw/zinc/55/13/00/572551300.db2.gz ZLHALENFBNMKPT-SCSAIBSYSA-N 0 1 169.188 -1.331 10 0 AAAEMN C[NH2+][C@H](C(=O)[O-])[C@@H]([NH2+]C)C(=O)[O-] 238314737 572551426 /nfs/dbraw/zinc/55/14/26/572551426.db2.gz HFDNBAQOEQZVEP-ZXZARUISSA-N 0 1 176.172 -1.668 10 0 AAAEMN CNC(=O)[C@@H](O)[C@H](NC)C(=O)NC 238316788 572553856 /nfs/dbraw/zinc/55/38/56/572553856.db2.gz GLLJEMXBCLRBGG-WHFBIAKZSA-N 0 1 189.215 -2.573 10 0 AAAEMN CNC(=O)[C@H](O)[C@@H](NC)C(=O)NC 238318200 572553959 /nfs/dbraw/zinc/55/39/59/572553959.db2.gz GLLJEMXBCLRBGG-RFZPGFLSSA-N 0 1 189.215 -2.573 10 0 AAAEMN C[N@@H+](CC(=O)[O-])C(CO)(CO)CO 238318038 572554290 /nfs/dbraw/zinc/55/42/90/572554290.db2.gz YEHJGSAGLHKHDE-UHFFFAOYSA-N 0 1 193.199 -2.282 10 0 AAAEMN C[NH2+][C@@H](C)C(=O)NC[P@](=O)([O-])O 238315519 572554891 /nfs/dbraw/zinc/55/48/91/572554891.db2.gz OFVWBACNYGKWOS-BYPYZUCNSA-N 0 1 196.143 -1.154 10 0 AAAEMN C[NH2+][C@H](C(=O)[O-])[C@H]([NH2+]C)C(=O)[O-] 238316772 572555030 /nfs/dbraw/zinc/55/50/30/572555030.db2.gz HFDNBAQOEQZVEP-IMJSIDKUSA-N 0 1 176.172 -1.668 10 0 AAAEMN CNC(=O)[C@@H](O)[C@@H](NC)C(=O)NC 238319950 572558754 /nfs/dbraw/zinc/55/87/54/572558754.db2.gz GLLJEMXBCLRBGG-UHNVWZDZSA-N 0 1 189.215 -2.573 10 0 AAAEMN COC(CNC(=O)[C@@H](N)CO)OC 238337109 572575447 /nfs/dbraw/zinc/57/54/47/572575447.db2.gz DLSQBPFDWYNKTM-YFKPBYRVSA-N 0 1 192.215 -1.959 10 0 AAAEMN COCCCNC(=O)[C@@H](N)[C@H](C)O 238346392 572578311 /nfs/dbraw/zinc/57/83/11/572578311.db2.gz YIKVAPQCHGURBT-BQBZGAKWSA-N 0 1 190.243 -1.153 10 0 AAAEMN COCCCNC(=O)[C@@H](N)[C@@H](C)O 238346378 572578801 /nfs/dbraw/zinc/57/88/01/572578801.db2.gz YIKVAPQCHGURBT-RQJHMYQMSA-N 0 1 190.243 -1.153 10 0 AAAEMN NC(=O)C[N@@H+](CCO)CCC(=O)[O-] 71734542 572581689 /nfs/dbraw/zinc/58/16/89/572581689.db2.gz OUGDKJFBHDDZDA-UHFFFAOYSA-N 0 1 190.199 -1.759 10 0 AAAEMN COCCCNC(=O)[C@H](N)[C@@H](C)O 238347287 572585057 /nfs/dbraw/zinc/58/50/57/572585057.db2.gz YIKVAPQCHGURBT-RNFRBKRXSA-N 0 1 190.243 -1.153 10 0 AAAEMN COCC[C@H](N)c1nnc(N)n1N 87588319 572589948 /nfs/dbraw/zinc/58/99/48/572589948.db2.gz LHHVQZKOWNYRBR-BYPYZUCNSA-N 0 1 186.219 -1.390 10 0 AAAEMN COCC[C@@H](N)c1nnc(N)n1N 87588320 572588297 /nfs/dbraw/zinc/58/82/97/572588297.db2.gz LHHVQZKOWNYRBR-SCSAIBSYSA-N 0 1 186.219 -1.390 10 0 AAAEMN NS(=O)(=O)CCCNC1COC1 87597378 572590846 /nfs/dbraw/zinc/59/08/46/572590846.db2.gz SZGUZYMYXXIERL-UHFFFAOYSA-N 0 1 194.256 -1.347 10 0 AAAEMN CN(C)CCNC1(C(N)=O)COC1 87597573 572593663 /nfs/dbraw/zinc/59/36/63/572593663.db2.gz KCZUVGVUTJLTDR-UHFFFAOYSA-N 0 1 187.243 -1.608 10 0 AAAEMN O=C(NC[C@@H](O)CO)c1cnn[nH]1 87601821 572597150 /nfs/dbraw/zinc/59/71/50/572597150.db2.gz KIPSEQFWTSYPLT-SCSAIBSYSA-N 0 1 186.171 -2.112 10 0 AAAEMN O=C(NC[C@H](O)CO)c1cnn[nH]1 87601820 572598833 /nfs/dbraw/zinc/59/88/33/572598833.db2.gz KIPSEQFWTSYPLT-BYPYZUCNSA-N 0 1 186.171 -2.112 10 0 AAAEMN OC[C@@H]1NC[C@@](O)(CO)[C@@H](O)[C@@H]1O 140701859 572604029 /nfs/dbraw/zinc/60/40/29/572604029.db2.gz VEINPCHCFHGZLM-BNHYGAARSA-N 0 1 193.199 -3.604 10 0 AAAEMN O=C(CO)OCCc1c[nH]nn1 308076970 572609082 /nfs/dbraw/zinc/60/90/82/572609082.db2.gz GGWKGZPFMVQOED-UHFFFAOYSA-N 0 1 171.156 -1.117 10 0 AAAEMN O=C(CO)OCCc1cnn[nH]1 308076970 572609085 /nfs/dbraw/zinc/60/90/85/572609085.db2.gz GGWKGZPFMVQOED-UHFFFAOYSA-N 0 1 171.156 -1.117 10 0 AAAEMN Cn1ccnc1CNC[C@@H](N)C(N)=O 236085393 572611225 /nfs/dbraw/zinc/61/12/25/572611225.db2.gz MHUBEASKTRZUHJ-ZCFIWIBFSA-N 0 1 197.242 -1.678 10 0 AAAEMN Cn1ccc(CNC[C@H](N)C(N)=O)n1 236078068 572611785 /nfs/dbraw/zinc/61/17/85/572611785.db2.gz DNWMUFCWJIUCFB-ZETCQYMHSA-N 0 1 197.242 -1.678 10 0 AAAEMN Cn1cnnc1CNC[C@@H](N)C(N)=O 236082515 572611593 /nfs/dbraw/zinc/61/15/93/572611593.db2.gz AHQNIJYORXZMCT-RXMQYKEDSA-N 0 1 198.230 -2.283 10 0 AAAEMN Cn1cnnc1CNC[C@H](N)C(N)=O 236082869 572611740 /nfs/dbraw/zinc/61/17/40/572611740.db2.gz AHQNIJYORXZMCT-YFKPBYRVSA-N 0 1 198.230 -2.283 10 0 AAAEMN Cn1ccc(CNC[C@@H](N)C(N)=O)n1 236078002 572612117 /nfs/dbraw/zinc/61/21/17/572612117.db2.gz DNWMUFCWJIUCFB-SSDOTTSWSA-N 0 1 197.242 -1.678 10 0 AAAEMN COC(=O)CCn1ncc(=O)[nH]c1=O 238360922 572615166 /nfs/dbraw/zinc/61/51/66/572615166.db2.gz SDHNXWNBDRVJGF-UHFFFAOYSA-N 0 1 199.166 -1.505 10 0 AAAEMN Cn1cnc(CNC[C@H](N)C(N)=O)n1 236088570 572615383 /nfs/dbraw/zinc/61/53/83/572615383.db2.gz SNQWOBLLRZOTPV-YFKPBYRVSA-N 0 1 198.230 -2.283 10 0 AAAEMN Cn1ccnc1CNC[C@H](N)C(N)=O 236085742 572616659 /nfs/dbraw/zinc/61/66/59/572616659.db2.gz MHUBEASKTRZUHJ-LURJTMIESA-N 0 1 197.242 -1.678 10 0 AAAEMN Cn1cnc(CNC[C@@H](N)C(N)=O)n1 236088465 572617648 /nfs/dbraw/zinc/61/76/48/572617648.db2.gz SNQWOBLLRZOTPV-RXMQYKEDSA-N 0 1 198.230 -2.283 10 0 AAAEMN NC[C@@H]1CNC(=O)CCS1(=O)=O 214692434 572620808 /nfs/dbraw/zinc/62/08/08/572620808.db2.gz IPCXMIGLQMXOKZ-RXMQYKEDSA-N 0 1 192.240 -1.752 10 0 AAAEMN NC[C@H]1CNC(=O)CCS1(=O)=O 214692486 572620966 /nfs/dbraw/zinc/62/09/66/572620966.db2.gz IPCXMIGLQMXOKZ-YFKPBYRVSA-N 0 1 192.240 -1.752 10 0 AAAEMN CN1C[C@@H](CN)S(=O)(=O)CC1=O 214692224 572621106 /nfs/dbraw/zinc/62/11/06/572621106.db2.gz PUXGUPBVVFHZBN-RXMQYKEDSA-N 0 1 192.240 -1.800 10 0 AAAEMN [NH3+]CC(F)(F)CNC(=O)C(=O)[O-] 308079250 572621374 /nfs/dbraw/zinc/62/13/74/572621374.db2.gz HTQBNXBFVCJANP-UHFFFAOYSA-N 0 1 182.126 -1.219 10 0 AAAEMN CN1C[C@H](CN)S(=O)(=O)CC1=O 214692177 572622107 /nfs/dbraw/zinc/62/21/07/572622107.db2.gz PUXGUPBVVFHZBN-YFKPBYRVSA-N 0 1 192.240 -1.800 10 0 AAAEMN COC(=O)[C@@H]([NH3+])CCC(=O)[N-]C#N 238362300 572624055 /nfs/dbraw/zinc/62/40/55/572624055.db2.gz FSDAHSCDDIURLJ-YFKPBYRVSA-N 0 1 185.183 -1.136 10 0 AAAEMN CNC(=O)[C@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O 196848383 572625501 /nfs/dbraw/zinc/62/55/01/572625501.db2.gz GGNKQBORJFBRFJ-UNTFVMJOSA-N 0 1 190.199 -3.213 10 0 AAAEMN COC(=O)[C@@H]([NH3+])[C@@H](O)CC(=O)[O-] 238370099 572636272 /nfs/dbraw/zinc/63/62/72/572636272.db2.gz PFIHULLIOUUOAT-UCORVYFPSA-N 0 1 177.156 -1.678 10 0 AAAEMN CO[C@@]([NH3+])(C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] 238377013 572637531 /nfs/dbraw/zinc/63/75/31/572637531.db2.gz XMBRICJYOXOSCE-CVYQJGLWSA-N 0 1 192.171 -1.826 10 0 AAAEMN C[N@@H+]1CCN[C@@H](CCO)[C@H]1C(=O)[O-] 250366042 572638817 /nfs/dbraw/zinc/63/88/17/572638817.db2.gz FZBZUGZZCCIQEK-BQBZGAKWSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[N@H+]1CCN[C@@H](CCO)[C@H]1C(=O)[O-] 250366042 572638822 /nfs/dbraw/zinc/63/88/22/572638822.db2.gz FZBZUGZZCCIQEK-BQBZGAKWSA-N 0 1 188.227 -1.274 10 0 AAAEMN COC(=O)[C@H](N)CN1CC[C@@H](O)C1 250366660 572639049 /nfs/dbraw/zinc/63/90/49/572639049.db2.gz KQAQTEVCAPVNPU-RNFRBKRXSA-N 0 1 188.227 -1.447 10 0 AAAEMN CO[C@@]([NH3+])(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] 238377025 572639627 /nfs/dbraw/zinc/63/96/27/572639627.db2.gz XMBRICJYOXOSCE-DZSWIPIPSA-N 0 1 192.171 -1.826 10 0 AAAEMN COC(=O)[C@@H](N)CN1CC[C@@H](O)C1 250366662 572640607 /nfs/dbraw/zinc/64/06/07/572640607.db2.gz KQAQTEVCAPVNPU-RQJHMYQMSA-N 0 1 188.227 -1.447 10 0 AAAEMN C[N@H+]1CCN(CCO)[C@@H](C(=O)[O-])C1 250362326 572643024 /nfs/dbraw/zinc/64/30/24/572643024.db2.gz DBAZAMCEGHAZDD-SSDOTTSWSA-N 0 1 188.227 -1.321 10 0 AAAEMN O=C(NOCCO)c1ncn[nH]1 308082289 572643893 /nfs/dbraw/zinc/64/38/93/572643893.db2.gz KMUSABHUZSFIDT-UHFFFAOYSA-N 0 1 172.144 -1.542 10 0 AAAEMN O=C(NOCCO)c1nc[nH]n1 308082289 572643896 /nfs/dbraw/zinc/64/38/96/572643896.db2.gz KMUSABHUZSFIDT-UHFFFAOYSA-N 0 1 172.144 -1.542 10 0 AAAEMN C[C@@H]([NH2+]CC(=O)CO)C(=O)[O-] 238379721 572648406 /nfs/dbraw/zinc/64/84/06/572648406.db2.gz CHKTZQMKQWUQIU-SCSAIBSYSA-N 0 1 161.157 -1.390 10 0 AAAEMN Cc1nc2nnc(N)c(=O)n2[nH]1 196903419 572653181 /nfs/dbraw/zinc/65/31/81/572653181.db2.gz MATRPQWFXRWPHQ-UHFFFAOYSA-N 0 1 166.144 -1.297 10 0 AAAEMN CO[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O 238404443 572673617 /nfs/dbraw/zinc/67/36/17/572673617.db2.gz KRQLDFHHVOXJBR-PBXRRBTRSA-N 0 1 192.215 -2.225 10 0 AAAEMN CO[C@H](CO)NC(=O)[C@H](N)[C@@H](C)O 238404458 572675354 /nfs/dbraw/zinc/67/53/54/572675354.db2.gz KRQLDFHHVOXJBR-HSUXUTPPSA-N 0 1 192.215 -2.225 10 0 AAAEMN Cn1nnc(C[NH2+]CCC(=O)[O-])n1 236151511 572676334 /nfs/dbraw/zinc/67/63/34/572676334.db2.gz KCKXHMZVHXLTLB-UHFFFAOYSA-N 0 1 185.187 -1.226 10 0 AAAEMN C[C@@H](N)C(=O)NC(C(N)=O)C(N)=O 238404483 572675631 /nfs/dbraw/zinc/67/56/31/572675631.db2.gz MAKDZOMKOXXSNQ-UWTATZPHSA-N 0 1 188.187 -3.211 10 0 AAAEMN NC[C@H]([NH2+]CCCCO)C(=O)[O-] 236165269 572697040 /nfs/dbraw/zinc/69/70/40/572697040.db2.gz VOAGMAHLFCIREV-LURJTMIESA-N 0 1 176.216 -1.240 10 0 AAAEMN NCC(=O)NC(C(N)=O)C(N)=O 308095921 572698796 /nfs/dbraw/zinc/69/87/96/572698796.db2.gz YGRJDKJGSHFAPU-UHFFFAOYSA-N 0 1 174.160 -3.600 10 0 AAAEMN O=C1C[C@@H]([NH+]2CC(C(=O)[O-])C2)C(=O)N1 70569599 572703702 /nfs/dbraw/zinc/70/37/02/572703702.db2.gz QDJOBSFFPMDEKH-RXMQYKEDSA-N 0 1 198.178 -1.582 10 0 AAAEMN CNC(=O)[C@@H](C)N[C@@H]1CCN(C)C1=O 70583168 572704112 /nfs/dbraw/zinc/70/41/12/572704112.db2.gz LKCWETMTJKKSMY-RNFRBKRXSA-N 0 1 199.254 -1.059 10 0 AAAEMN CNC(=O)[C@H](C)N[C@H]1CCN(C)C1=O 70583169 572705631 /nfs/dbraw/zinc/70/56/31/572705631.db2.gz LKCWETMTJKKSMY-BQBZGAKWSA-N 0 1 199.254 -1.059 10 0 AAAEMN CNC(=O)C[NH+]1CC(C(=O)[O-])C1 70569499 572705727 /nfs/dbraw/zinc/70/57/27/572705727.db2.gz WHUGUKQOOCKORJ-UHFFFAOYSA-N 0 1 172.184 -1.251 10 0 AAAEMN CNC(=O)[C@@H](C)N[C@H]1CCN(C)C1=O 70583170 572706270 /nfs/dbraw/zinc/70/62/70/572706270.db2.gz LKCWETMTJKKSMY-RQJHMYQMSA-N 0 1 199.254 -1.059 10 0 AAAEMN C[C@H]([NH2+]CC(=O)CO)C(=O)[O-] 238435991 572708897 /nfs/dbraw/zinc/70/88/97/572708897.db2.gz CHKTZQMKQWUQIU-BYPYZUCNSA-N 0 1 161.157 -1.390 10 0 AAAEMN O=C1C[C@@H](NC[C@H](O)CO)C(=O)N1 85248397 572709589 /nfs/dbraw/zinc/70/95/89/572709589.db2.gz RNVZXYIXVBVSBJ-CRCLSJGQSA-N 0 1 188.183 -2.656 10 0 AAAEMN O=C1C[C@@H](NC[C@@H](O)CO)C(=O)N1 85248400 572712335 /nfs/dbraw/zinc/71/23/35/572712335.db2.gz RNVZXYIXVBVSBJ-RFZPGFLSSA-N 0 1 188.183 -2.656 10 0 AAAEMN CNCc1cn(CCC(N)=O)nn1 85272618 572719214 /nfs/dbraw/zinc/71/92/14/572719214.db2.gz KHZQOWMUJYJWDO-UHFFFAOYSA-N 0 1 183.215 -1.127 10 0 AAAEMN NC(=O)CNC[C@H](O)C(F)F 236184023 572727711 /nfs/dbraw/zinc/72/77/11/572727711.db2.gz SAQLVNROATYYSG-VKHMYHEASA-N 0 1 168.143 -1.313 10 0 AAAEMN C[C@@H]([N-]c1nnc(C[NH3+])o1)C(N)=O 235236520 572729437 /nfs/dbraw/zinc/72/94/37/572729437.db2.gz SIRATTOVTFDXBF-GSVOUGTGSA-N 0 1 185.187 -1.186 10 0 AAAEMN C[C@H]([NH3+])C(=O)N(C)C[P@](=O)([O-])O 238468584 572732257 /nfs/dbraw/zinc/73/22/57/572732257.db2.gz CZFVKFOTCAWBAH-BYPYZUCNSA-N 0 1 196.143 -1.073 10 0 AAAEMN NC(=O)CNC[C@@H](O)C(F)F 236183088 572733776 /nfs/dbraw/zinc/73/37/76/572733776.db2.gz SAQLVNROATYYSG-GSVOUGTGSA-N 0 1 168.143 -1.313 10 0 AAAEMN O=C1[N-]OC[C@H]1[NH2+]Cc1cncnc1 307634419 572735055 /nfs/dbraw/zinc/73/50/55/572735055.db2.gz PRSWOOTVFOCNNF-SSDOTTSWSA-N 0 1 194.194 -1.004 10 0 AAAEMN O=C1[N-]OC[C@@H]1[NH2+]Cc1cncnc1 307634420 572737421 /nfs/dbraw/zinc/73/74/21/572737421.db2.gz PRSWOOTVFOCNNF-ZETCQYMHSA-N 0 1 194.194 -1.004 10 0 AAAEMN Nc1n[nH]c(N(CCO)CCO)n1 85419963 572738965 /nfs/dbraw/zinc/73/89/65/572738965.db2.gz BJJBDJNKRIJVTE-UHFFFAOYSA-N 0 1 187.203 -1.822 10 0 AAAEMN Nc1n[nH]c(NCCOCCO)n1 85420769 572742789 /nfs/dbraw/zinc/74/27/89/572742789.db2.gz KXKWDHNGPWLWRU-UHFFFAOYSA-N 0 1 187.203 -1.192 10 0 AAAEMN COC[C@H](O)CNc1nc(N)n[nH]1 85420785 572743459 /nfs/dbraw/zinc/74/34/59/572743459.db2.gz ODWOOBVKPJBNAV-SCSAIBSYSA-N 0 1 187.203 -1.194 10 0 AAAEMN COC[C@@H](O)CNc1nc(N)n[nH]1 85420787 572744344 /nfs/dbraw/zinc/74/43/44/572744344.db2.gz ODWOOBVKPJBNAV-BYPYZUCNSA-N 0 1 187.203 -1.194 10 0 AAAEMN CCNC(N)=NOCC(N)=O 307635886 572744754 /nfs/dbraw/zinc/74/47/54/572744754.db2.gz SQMUNYQHQDGEDY-UHFFFAOYSA-N 0 1 160.177 -1.463 10 0 AAAEMN CCNC(=O)CN(C)c1nc(N)n[nH]1 85420878 572744765 /nfs/dbraw/zinc/74/47/65/572744765.db2.gz CXUFJPVCYOVENG-UHFFFAOYSA-N 0 1 198.230 -1.041 10 0 AAAEMN CN(C)C(=O)CN(C)c1nc(N)n[nH]1 85420854 572745030 /nfs/dbraw/zinc/74/50/30/572745030.db2.gz LBQNMILHCAEXQE-UHFFFAOYSA-N 0 1 198.230 -1.089 10 0 AAAEMN CCN(CC(=O)NC)c1nc(N)n[nH]1 85420860 572745327 /nfs/dbraw/zinc/74/53/27/572745327.db2.gz JRPFAVGBOMERTP-UHFFFAOYSA-N 0 1 198.230 -1.041 10 0 AAAEMN NNC(=S)NCCc1nc[nH]n1 70819962 572746620 /nfs/dbraw/zinc/74/66/20/572746620.db2.gz ZXBPLSFOCXRYCJ-UHFFFAOYSA-N 0 1 186.244 -1.315 10 0 AAAEMN [NH3+][C@H]1C[C@@H]1NC(=O)c1cnn[nH]1 70842223 572746899 /nfs/dbraw/zinc/74/68/99/572746899.db2.gz JTBFLIIVCVACBF-IMJSIDKUSA-N 0 1 167.172 -1.366 10 0 AAAEMN [NH3+][C@@H]1C[C@@H]1NC(=O)c1cnn[nH]1 70842231 572748095 /nfs/dbraw/zinc/74/80/95/572748095.db2.gz JTBFLIIVCVACBF-DMTCNVIQSA-N 0 1 167.172 -1.366 10 0 AAAEMN [NH3+][C@@H]1C[C@H]1NC(=O)c1cnn[nH]1 70842225 572749161 /nfs/dbraw/zinc/74/91/61/572749161.db2.gz JTBFLIIVCVACBF-QWWZWVQMSA-N 0 1 167.172 -1.366 10 0 AAAEMN [NH3+][C@H]1C[C@H]1NC(=O)c1cnn[nH]1 70842219 572750096 /nfs/dbraw/zinc/75/00/96/572750096.db2.gz JTBFLIIVCVACBF-IUYQGCFVSA-N 0 1 167.172 -1.366 10 0 AAAEMN CC[N@@H+](CCO)C[C@H](O)C(=O)[O-] 308121537 572763025 /nfs/dbraw/zinc/76/30/25/572763025.db2.gz QLGCMQIBLHLDQD-LURJTMIESA-N 0 1 177.200 -1.254 10 0 AAAEMN C[C@H](CC(N)=O)N(C)CC(N)=O 308123323 572767102 /nfs/dbraw/zinc/76/71/02/572767102.db2.gz SKAVKZUCBMPEFR-RXMQYKEDSA-N 0 1 173.216 -1.333 10 0 AAAEMN C[C@@H](C(=O)[O-])[N@@H+](C)C(CO)CO 308127121 572773945 /nfs/dbraw/zinc/77/39/45/572773945.db2.gz VTPLKPUGARHQAF-YFKPBYRVSA-N 0 1 177.200 -1.256 10 0 AAAEMN NC(=O)C[C@@H](NC1CC1)C(N)=O 85623554 572775839 /nfs/dbraw/zinc/77/58/39/572775839.db2.gz CJWMBWRVWZMCMO-RXMQYKEDSA-N 0 1 171.200 -1.532 10 0 AAAEMN C[N@@H+](CCCO)C[C@@H](O)C(=O)[O-] 308118292 572776234 /nfs/dbraw/zinc/77/62/34/572776234.db2.gz NIYCNLCYNPOTJX-ZCFIWIBFSA-N 0 1 177.200 -1.254 10 0 AAAEMN NC(=O)C[C@H](NC1CC1)C(N)=O 85623552 572776338 /nfs/dbraw/zinc/77/63/38/572776338.db2.gz CJWMBWRVWZMCMO-YFKPBYRVSA-N 0 1 171.200 -1.532 10 0 AAAEMN O=C([O-])[C@H](O)C[N@@H+]1CCC[C@H]1CO 308118428 572776801 /nfs/dbraw/zinc/77/68/01/572776801.db2.gz BNIVQQCHLBZTIZ-NKWVEPMBSA-N 0 1 189.211 -1.111 10 0 AAAEMN C[N@@H+](CCCO)C[C@H](O)C(=O)[O-] 308118290 572777155 /nfs/dbraw/zinc/77/71/55/572777155.db2.gz NIYCNLCYNPOTJX-LURJTMIESA-N 0 1 177.200 -1.254 10 0 AAAEMN O=C([O-])[C@H](O)C[N@@H+]1CCC[C@@H]1CO 308118429 572778016 /nfs/dbraw/zinc/77/80/16/572778016.db2.gz BNIVQQCHLBZTIZ-RNFRBKRXSA-N 0 1 189.211 -1.111 10 0 AAAEMN O=C([O-])[C@@H](O)C[N@@H+]1CCC[C@@H]1CO 308118430 572778423 /nfs/dbraw/zinc/77/84/23/572778423.db2.gz BNIVQQCHLBZTIZ-RQJHMYQMSA-N 0 1 189.211 -1.111 10 0 AAAEMN O=C([O-])[C@@H](O)C[N@@H+]1CCC[C@H]1CO 308118426 572778679 /nfs/dbraw/zinc/77/86/79/572778679.db2.gz BNIVQQCHLBZTIZ-BQBZGAKWSA-N 0 1 189.211 -1.111 10 0 AAAEMN CNC(=O)C[C@H](NC1CC1)C(N)=O 85624567 572779057 /nfs/dbraw/zinc/77/90/57/572779057.db2.gz IKYRPRLCVNADJI-LURJTMIESA-N 0 1 185.227 -1.272 10 0 AAAEMN C[N@@H+](CC(N)=O)C[C@H](O)C(=O)[O-] 307930403 572779472 /nfs/dbraw/zinc/77/94/72/572779472.db2.gz BTSDWNAGDNWRRF-BYPYZUCNSA-N 0 1 176.172 -2.151 10 0 AAAEMN C[N@H+](CC(N)=O)C[C@H](O)C(=O)[O-] 307930403 572779475 /nfs/dbraw/zinc/77/94/75/572779475.db2.gz BTSDWNAGDNWRRF-BYPYZUCNSA-N 0 1 176.172 -2.151 10 0 AAAEMN COCCN[C@H](CC(N)=O)C(N)=O 85623624 572780042 /nfs/dbraw/zinc/78/00/42/572780042.db2.gz VARZZOVSDBEOEJ-RXMQYKEDSA-N 0 1 189.215 -2.048 10 0 AAAEMN CNC(=O)C[C@@H](NC1CC1)C(N)=O 85624570 572780605 /nfs/dbraw/zinc/78/06/05/572780605.db2.gz IKYRPRLCVNADJI-ZCFIWIBFSA-N 0 1 185.227 -1.272 10 0 AAAEMN CN(C)CC[N@H+](C)C(CO)CO 308119096 572781256 /nfs/dbraw/zinc/78/12/56/572781256.db2.gz NYRDIBKLCYFMFO-UHFFFAOYSA-N 0 1 176.260 -1.167 10 0 AAAEMN COCCN[C@@H](CC(N)=O)C(N)=O 85623622 572781582 /nfs/dbraw/zinc/78/15/82/572781582.db2.gz VARZZOVSDBEOEJ-YFKPBYRVSA-N 0 1 189.215 -2.048 10 0 AAAEMN OCC(CO)(CO)N1CC2(CC2)C1 236484311 572782708 /nfs/dbraw/zinc/78/27/08/572782708.db2.gz JIIWJEMGBMKHIQ-UHFFFAOYSA-N 0 1 187.239 -1.202 10 0 AAAEMN OCCOCCN1C[C@H](O)[C@@H](O)C1 236496251 572788865 /nfs/dbraw/zinc/78/88/65/572788865.db2.gz KZQODNMMEIUYKM-YUMQZZPRSA-N 0 1 191.227 -1.967 10 0 AAAEMN OCCOCCN1C[C@@H](O)[C@H](O)C1 236496215 572790297 /nfs/dbraw/zinc/79/02/97/572790297.db2.gz KZQODNMMEIUYKM-HTQZYQBOSA-N 0 1 191.227 -1.967 10 0 AAAEMN CN1CCOC[C@@H]1[C@@H](N)C(N)=O 250405436 572792343 /nfs/dbraw/zinc/79/23/43/572792343.db2.gz URONSXOBQJHHPF-PHDIDXHHSA-N 0 1 173.216 -1.870 10 0 AAAEMN CN1CCN2CCN[C@@H](C(N)=O)[C@@H]2C1 250405504 572794151 /nfs/dbraw/zinc/79/41/51/572794151.db2.gz USIWAMSQRDOZRM-JGVFFNPUSA-N 0 1 198.270 -1.941 10 0 AAAEMN CN1CCOC[C@H]1[C@@H](N)C(N)=O 250405428 572794607 /nfs/dbraw/zinc/79/46/07/572794607.db2.gz URONSXOBQJHHPF-NTSWFWBYSA-N 0 1 173.216 -1.870 10 0 AAAEMN CN1CCN2CCN[C@@H](C(N)=O)[C@H]2C1 250405495 572794625 /nfs/dbraw/zinc/79/46/25/572794625.db2.gz USIWAMSQRDOZRM-HTQZYQBOSA-N 0 1 198.270 -1.941 10 0 AAAEMN CN1CCN2CCN[C@H](C(N)=O)[C@H]2C1 250405515 572795829 /nfs/dbraw/zinc/79/58/29/572795829.db2.gz USIWAMSQRDOZRM-SFYZADRCSA-N 0 1 198.270 -1.941 10 0 AAAEMN C[N@@H+]1CCN[C@H](CC(=O)[O-])[C@H]1CO 250417476 572797665 /nfs/dbraw/zinc/79/76/65/572797665.db2.gz YFLCXLVETDEYNY-RNFRBKRXSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[N@H+]1CCN[C@H](CC(=O)[O-])[C@H]1CO 250417476 572797669 /nfs/dbraw/zinc/79/76/69/572797669.db2.gz YFLCXLVETDEYNY-RNFRBKRXSA-N 0 1 188.227 -1.274 10 0 AAAEMN NC(=O)[C@H](O)CNC[C@@H](O)C(N)=O 238555755 572806760 /nfs/dbraw/zinc/80/67/60/572806760.db2.gz HFUFGLXARBZUHZ-QWWZWVQMSA-N 0 1 191.187 -3.732 10 0 AAAEMN CN(c1nc(N)n[nH]1)C(CO)CO 308138406 572809204 /nfs/dbraw/zinc/80/92/04/572809204.db2.gz JRAJDJBNQSSVGB-UHFFFAOYSA-N 0 1 187.203 -1.824 10 0 AAAEMN COC[C@H](O)C[N@@H+](C)C(CO)CO 308138376 572810230 /nfs/dbraw/zinc/81/02/30/572810230.db2.gz JPGJORULTBZYSF-MRVPVSSYSA-N 0 1 193.243 -1.721 10 0 AAAEMN COC[C@@H](O)C[N@@H+](C)C(CO)CO 308138377 572810468 /nfs/dbraw/zinc/81/04/68/572810468.db2.gz JPGJORULTBZYSF-QMMMGPOBSA-N 0 1 193.243 -1.721 10 0 AAAEMN CCN(C)CC(=O)NCC(N)=O 307945034 572812069 /nfs/dbraw/zinc/81/20/69/572812069.db2.gz HVSXYQPVEBLKLS-UHFFFAOYSA-N 0 1 173.216 -1.460 10 0 AAAEMN NC(=O)C(F)(F)[C@H]([NH3+])CC(=O)[O-] 307947204 572818534 /nfs/dbraw/zinc/81/85/34/572818534.db2.gz LUVQZYKPPMVGRA-UWTATZPHSA-N 0 1 182.126 -1.091 10 0 AAAEMN NC(=O)C(F)(F)[C@@H]([NH3+])CC(=O)[O-] 307946970 572818609 /nfs/dbraw/zinc/81/86/09/572818609.db2.gz LUVQZYKPPMVGRA-REOHCLBHSA-N 0 1 182.126 -1.091 10 0 AAAEMN NC(=O)C[C@@H](N)C(=O)Nn1cccc1 85831500 572820262 /nfs/dbraw/zinc/82/02/62/572820262.db2.gz YZYPTQIDVWKQNY-ZCFIWIBFSA-N 0 1 196.210 -1.239 10 0 AAAEMN NC(=O)C[C@H](N)C(=O)Nn1cccc1 85831501 572821189 /nfs/dbraw/zinc/82/11/89/572821189.db2.gz YZYPTQIDVWKQNY-LURJTMIESA-N 0 1 196.210 -1.239 10 0 AAAEMN C[C@@H](C(N)=O)N(CCO)C[C@@H](C)O 308139722 572821918 /nfs/dbraw/zinc/82/19/18/572821918.db2.gz KLRIPGFFTZUFMF-RQJHMYQMSA-N 0 1 190.243 -1.465 10 0 AAAEMN N[C@@H](CO)C(=O)NCc1ccc[nH]1 238579478 572828827 /nfs/dbraw/zinc/82/88/27/572828827.db2.gz KBXZVRNGJIKIJZ-ZETCQYMHSA-N 0 1 183.211 -1.050 10 0 AAAEMN N[C@@H](CO)C(=O)NCCCCCO 238579343 572828854 /nfs/dbraw/zinc/82/88/54/572828854.db2.gz QZJDLQNGKBHPKP-ZETCQYMHSA-N 0 1 190.243 -1.415 10 0 AAAEMN COC[C@@H](N)C(=O)N1CC(OC)C1 308141814 572829669 /nfs/dbraw/zinc/82/96/69/572829669.db2.gz LQJANWPCHMTCPJ-SSDOTTSWSA-N 0 1 188.227 -1.183 10 0 AAAEMN NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO 238579778 572829975 /nfs/dbraw/zinc/82/99/75/572829975.db2.gz HDOZMIGAWQOTIH-IMJSIDKUSA-N 0 1 191.187 -3.732 10 0 AAAEMN [NH3+][C@@H](CCc1n[nH]c(=O)o1)C(=O)[O-] 238569438 572830224 /nfs/dbraw/zinc/83/02/24/572830224.db2.gz YBLZWJGDJSSNLC-VKHMYHEASA-N 0 1 187.155 -1.293 10 0 AAAEMN N[C@@H](CO)C(=O)NCCOCCO 238579399 572830189 /nfs/dbraw/zinc/83/01/89/572830189.db2.gz YNTOXUDCKGCOLW-LURJTMIESA-N 0 1 192.215 -2.569 10 0 AAAEMN NC(=O)CSC[C@@H](N)C(N)=O 238583423 572833806 /nfs/dbraw/zinc/83/38/06/572833806.db2.gz JUNSMVYXZPEABS-GSVOUGTGSA-N 0 1 177.229 -1.983 10 0 AAAEMN C[C@H](C[N@@H+](C)C(CO)CO)C(=O)[O-] 308148687 572840225 /nfs/dbraw/zinc/84/02/25/572840225.db2.gz PMOXCLIZHUNDLI-ZCFIWIBFSA-N 0 1 191.227 -1.008 10 0 AAAEMN C[C@@H](C[N@@H+](C)C(CO)CO)C(=O)[O-] 308148686 572840643 /nfs/dbraw/zinc/84/06/43/572840643.db2.gz PMOXCLIZHUNDLI-LURJTMIESA-N 0 1 191.227 -1.008 10 0 AAAEMN [NH3+][C@H](Cc1c[nH]c(CO)n1)C(=O)[O-] 238588339 572848826 /nfs/dbraw/zinc/84/88/26/572848826.db2.gz IBVKPNWAVMVVSH-RXMQYKEDSA-N 0 1 185.183 -1.144 10 0 AAAEMN CCN(OC)C(=O)CNC(=O)CN 308145496 572853715 /nfs/dbraw/zinc/85/37/15/572853715.db2.gz NQBLNAWZOLAAPS-UHFFFAOYSA-N 0 1 189.215 -1.529 10 0 AAAEMN NCC(=O)C[C@@H](O)[C@H](O)CO 238601450 572860527 /nfs/dbraw/zinc/86/05/27/572860527.db2.gz LVFMZGYQVJOORH-PHDIDXHHSA-N 0 1 163.173 -2.382 10 0 AAAEMN [NH3+][C@@H](C(=O)[O-])[C@@H](C(=O)[O-])c1cnc[nH]1 238604332 572864472 /nfs/dbraw/zinc/86/44/72/572864472.db2.gz ACCWWGZLMAWYGK-CRCLSJGQSA-N 0 1 199.166 -1.010 10 0 AAAEMN NCC(=O)C[C@@H](O)[C@@H](O)CO 238601434 572861632 /nfs/dbraw/zinc/86/16/32/572861632.db2.gz LVFMZGYQVJOORH-RITPCOANSA-N 0 1 163.173 -2.382 10 0 AAAEMN NCC(=O)C[C@H](O)[C@H](O)CO 238601555 572861889 /nfs/dbraw/zinc/86/18/89/572861889.db2.gz LVFMZGYQVJOORH-NTSWFWBYSA-N 0 1 163.173 -2.382 10 0 AAAEMN NCC(=O)C[C@H](O)[C@@H](O)CO 238601534 572862121 /nfs/dbraw/zinc/86/21/21/572862121.db2.gz LVFMZGYQVJOORH-WDSKDSINSA-N 0 1 163.173 -2.382 10 0 AAAEMN NCC[NH2+]CCn1cc(C(=O)[O-])nn1 236260182 572871189 /nfs/dbraw/zinc/87/11/89/572871189.db2.gz LLPRPFNJKBHBKS-UHFFFAOYSA-N 0 1 199.214 -1.475 10 0 AAAEMN [NH3+]CCNC[C@@H](O)CC(=O)[O-] 236260531 572871644 /nfs/dbraw/zinc/87/16/44/572871644.db2.gz RVKTWVISQHHRAO-YFKPBYRVSA-N 0 1 162.189 -1.630 10 0 AAAEMN [NH3+]Cc1nnc(C[C@H](O)C(=O)[O-])o1 238613424 572871866 /nfs/dbraw/zinc/87/18/66/572871866.db2.gz CAZPCFOFAQEZGB-VKHMYHEASA-N 0 1 187.155 -1.484 10 0 AAAEMN Cn1nnnc1C[C@H]1CNCC1=O 714581565 572874166 /nfs/dbraw/zinc/87/41/66/572874166.db2.gz BWJRKOGRFZMLGR-YFKPBYRVSA-N 0 1 181.199 -1.459 10 0 AAAEMN Cn1nnnc1C[C@@H]1CNCC1=O 714581563 572875882 /nfs/dbraw/zinc/87/58/82/572875882.db2.gz BWJRKOGRFZMLGR-RXMQYKEDSA-N 0 1 181.199 -1.459 10 0 AAAEMN Cc1n[nH]c(=O)c(=O)n1N 75528346 572877271 /nfs/dbraw/zinc/87/72/71/572877271.db2.gz BIJIAQQQQPCVFA-UHFFFAOYSA-N 0 1 142.118 -2.046 10 0 AAAEMN CO[N-]C(=O)CC[N@@H+](C)CCO 307971178 572878841 /nfs/dbraw/zinc/87/88/41/572878841.db2.gz HEPVQXZFXHHLPW-UHFFFAOYSA-N 0 1 176.216 -1.022 10 0 AAAEMN CC(C)[N@H+](CC(N)=O)C[C@@H](O)CO 308158944 572881410 /nfs/dbraw/zinc/88/14/10/572881410.db2.gz TZAWQXYBEKLBDC-SSDOTTSWSA-N 0 1 190.243 -1.465 10 0 AAAEMN CC(C)N(CC(N)=O)C[C@@H](O)CO 308158944 572881414 /nfs/dbraw/zinc/88/14/14/572881414.db2.gz TZAWQXYBEKLBDC-SSDOTTSWSA-N 0 1 190.243 -1.465 10 0 AAAEMN NC(=O)C1([NH2+]CC2CC2)CNC1 86161363 572881546 /nfs/dbraw/zinc/88/15/46/572881546.db2.gz XVTHFEJXIKIPJP-UHFFFAOYSA-N 0 1 169.228 -1.187 10 0 AAAEMN NC(=O)C1(NCC(F)(F)F)CNC1 86161371 572881890 /nfs/dbraw/zinc/88/18/90/572881890.db2.gz DZZQCTNRDVRQDL-UHFFFAOYSA-N 0 1 197.160 -1.034 10 0 AAAEMN NC(=O)C1(NC[C@H]2CCCO2)CNC1 86161342 572883137 /nfs/dbraw/zinc/88/31/37/572883137.db2.gz LCCJJJNHCHBIKN-SSDOTTSWSA-N 0 1 199.254 -1.418 10 0 AAAEMN NC(=O)C1(NC[C@@H]2CCCO2)CNC1 86161343 572883390 /nfs/dbraw/zinc/88/33/90/572883390.db2.gz LCCJJJNHCHBIKN-ZETCQYMHSA-N 0 1 199.254 -1.418 10 0 AAAEMN C[C@@H](CO)[N@@H+](C)C[C@H](O)C(=O)[O-] 307969031 572883846 /nfs/dbraw/zinc/88/38/46/572883846.db2.gz VRFXVMBGRJKUOD-WDSKDSINSA-N 0 1 177.200 -1.256 10 0 AAAEMN C[C@@H](CO)[N@@H+](C)C[C@@H](O)C(=O)[O-] 307969028 572884017 /nfs/dbraw/zinc/88/40/17/572884017.db2.gz VRFXVMBGRJKUOD-NTSWFWBYSA-N 0 1 177.200 -1.256 10 0 AAAEMN CONC(=O)CSC[C@@H](O)CO 307968562 572884083 /nfs/dbraw/zinc/88/40/83/572884083.db2.gz FBJAJMFBTQTPHR-YFKPBYRVSA-N 0 1 195.240 -1.250 10 0 AAAEMN C[C@H](N[C@H]1CCCNC1=O)C(N)=O 50396292 572884255 /nfs/dbraw/zinc/88/42/55/572884255.db2.gz HCNZYFNAKOIDFB-WDSKDSINSA-N 0 1 185.227 -1.272 10 0 AAAEMN NC(=O)[C@@H](O)CNC[C@@H](O)C(N)=O 238615284 572884446 /nfs/dbraw/zinc/88/44/46/572884446.db2.gz HFUFGLXARBZUHZ-ZXZARUISSA-N 0 1 191.187 -3.732 10 0 AAAEMN NC(=O)[C@@H](O)CNC[C@H](O)C(N)=O 238615310 572884530 /nfs/dbraw/zinc/88/45/30/572884530.db2.gz HFUFGLXARBZUHZ-IMJSIDKUSA-N 0 1 191.187 -3.732 10 0 AAAEMN Cn1nnc(NC(=O)C(N)=O)c1CN 75600294 572884654 /nfs/dbraw/zinc/88/46/54/572884654.db2.gz LNVOACDXTXPXPO-UHFFFAOYSA-N 0 1 198.186 -2.302 10 0 AAAEMN CNC(=O)[C@H](C)N[C@@H]1CCCNC1=O 50396302 572884720 /nfs/dbraw/zinc/88/47/20/572884720.db2.gz TZFCQMBCGKEIQC-NKWVEPMBSA-N 0 1 199.254 -1.011 10 0 AAAEMN CNC(=O)[C@@H](C)N[C@H]1CCCNC1=O 50396305 572884858 /nfs/dbraw/zinc/88/48/58/572884858.db2.gz TZFCQMBCGKEIQC-RQJHMYQMSA-N 0 1 199.254 -1.011 10 0 AAAEMN CNC(=O)[C@H](C)N[C@H]1CCCNC1=O 50396304 572884970 /nfs/dbraw/zinc/88/49/70/572884970.db2.gz TZFCQMBCGKEIQC-BQBZGAKWSA-N 0 1 199.254 -1.011 10 0 AAAEMN COC[C@](C)(NCCO)C(N)=O 308166444 572885237 /nfs/dbraw/zinc/88/52/37/572885237.db2.gz UXYNWHSVJDHKDU-ZETCQYMHSA-N 0 1 176.216 -1.541 10 0 AAAEMN CNC(=O)CN[C@H]1CCCNC1=O 50396377 572885241 /nfs/dbraw/zinc/88/52/41/572885241.db2.gz MIWBIFWWRZHGKG-LURJTMIESA-N 0 1 185.227 -1.399 10 0 AAAEMN CONC(=O)CSC[C@H](O)CO 307968561 572885248 /nfs/dbraw/zinc/88/52/48/572885248.db2.gz FBJAJMFBTQTPHR-RXMQYKEDSA-N 0 1 195.240 -1.250 10 0 AAAEMN C[C@H](CO)[N@@H+](C)C[C@H](O)C(=O)[O-] 307969030 572885370 /nfs/dbraw/zinc/88/53/70/572885370.db2.gz VRFXVMBGRJKUOD-RITPCOANSA-N 0 1 177.200 -1.256 10 0 AAAEMN CNC(=O)[C@@H](C)N[C@@H]1CCCNC1=O 50396303 572885723 /nfs/dbraw/zinc/88/57/23/572885723.db2.gz TZFCQMBCGKEIQC-RNFRBKRXSA-N 0 1 199.254 -1.011 10 0 AAAEMN CNC(=O)CN[C@@H]1CCCNC1=O 50396376 572885753 /nfs/dbraw/zinc/88/57/53/572885753.db2.gz MIWBIFWWRZHGKG-ZCFIWIBFSA-N 0 1 185.227 -1.399 10 0 AAAEMN C[C@H](CO)[N@@H+](C)C[C@@H](O)C(=O)[O-] 307969029 572886666 /nfs/dbraw/zinc/88/66/66/572886666.db2.gz VRFXVMBGRJKUOD-PHDIDXHHSA-N 0 1 177.200 -1.256 10 0 AAAEMN COC[C@@](C)(NCCO)C(N)=O 308166443 572886790 /nfs/dbraw/zinc/88/67/90/572886790.db2.gz UXYNWHSVJDHKDU-SSDOTTSWSA-N 0 1 176.216 -1.541 10 0 AAAEMN O=C(C(O)CO)[C@H](O)[C@@H](O)CO 307973680 572895318 /nfs/dbraw/zinc/89/53/18/572895318.db2.gz CDCKCSRWIDFXIZ-BCTCVYCBSA-N 0 1 180.156 -1.981 10 0 AAAEMN CN1CCC[C@H](O)[C@@H]1C(N)=O 713772606 572896558 /nfs/dbraw/zinc/89/65/58/572896558.db2.gz WGJXQPIWPAQCEY-NTSWFWBYSA-N 0 1 158.201 -1.073 10 0 AAAEMN CN1CCC[C@@H](O)[C@@H]1C(N)=O 713772617 572897381 /nfs/dbraw/zinc/89/73/81/572897381.db2.gz WGJXQPIWPAQCEY-PHDIDXHHSA-N 0 1 158.201 -1.073 10 0 AAAEMN CN1CCC[C@H](O)[C@H]1C(N)=O 713772623 572897869 /nfs/dbraw/zinc/89/78/69/572897869.db2.gz WGJXQPIWPAQCEY-WDSKDSINSA-N 0 1 158.201 -1.073 10 0 AAAEMN CN1CCC[C@@H](O)[C@H]1C(N)=O 713772619 572898771 /nfs/dbraw/zinc/89/87/71/572898771.db2.gz WGJXQPIWPAQCEY-RITPCOANSA-N 0 1 158.201 -1.073 10 0 AAAEMN CC[C@](C)(NCC(=O)NC)C(N)=O 308177597 572901428 /nfs/dbraw/zinc/90/14/28/572901428.db2.gz GAAGVZKEVZROFR-QMMMGPOBSA-N 0 1 187.243 -1.024 10 0 AAAEMN CC[C@@](C)(NCC(=O)NC)C(N)=O 308177468 572901979 /nfs/dbraw/zinc/90/19/79/572901979.db2.gz GAAGVZKEVZROFR-MRVPVSSYSA-N 0 1 187.243 -1.024 10 0 AAAEMN CC(=O)NCCN(C)c1nc(N)n[nH]1 308181962 572910670 /nfs/dbraw/zinc/91/06/70/572910670.db2.gz HRXMRFWIAIVRQT-UHFFFAOYSA-N 0 1 198.230 -1.041 10 0 AAAEMN COC[C@H](N)C(=O)NC[C@@H](C)CO 88004692 572912198 /nfs/dbraw/zinc/91/21/98/572912198.db2.gz AFPRJCKJEFKCHB-RQJHMYQMSA-N 0 1 190.243 -1.295 10 0 AAAEMN COC[C@H](N)C(=O)NCC(C)(C)O 88004704 572912547 /nfs/dbraw/zinc/91/25/47/572912547.db2.gz ATEBMWAJAICIAX-LURJTMIESA-N 0 1 190.243 -1.153 10 0 AAAEMN COC[C@@H](N)C(=O)NCc1ncc[nH]1 88004587 572912564 /nfs/dbraw/zinc/91/25/64/572912564.db2.gz UNIALVPDENGDFK-ZCFIWIBFSA-N 0 1 198.226 -1.000 10 0 AAAEMN COC[C@@H](N)C(=O)N1CC[C@@H](O)C1 88004204 572912633 /nfs/dbraw/zinc/91/26/33/572912633.db2.gz PVEOYFPQQBJJNO-RNFRBKRXSA-N 0 1 188.227 -1.447 10 0 AAAEMN COC[C@@H](N)C(=O)NC(CO)CO 88004739 572912730 /nfs/dbraw/zinc/91/27/30/572912730.db2.gz OEIVJMNWXKQISW-ZCFIWIBFSA-N 0 1 192.215 -2.571 10 0 AAAEMN COC[C@H](N)C(=O)NCC[C@@H](C)O 88004666 572912737 /nfs/dbraw/zinc/91/27/37/572912737.db2.gz IGFXXTYLHHPDBY-RQJHMYQMSA-N 0 1 190.243 -1.153 10 0 AAAEMN COC[C@@H](N)C(=O)NCC(C)(C)O 88004703 572912776 /nfs/dbraw/zinc/91/27/76/572912776.db2.gz ATEBMWAJAICIAX-ZCFIWIBFSA-N 0 1 190.243 -1.153 10 0 AAAEMN COC[C@H](N)C(=O)NC[C@H](C)CO 88004691 572913022 /nfs/dbraw/zinc/91/30/22/572913022.db2.gz AFPRJCKJEFKCHB-BQBZGAKWSA-N 0 1 190.243 -1.295 10 0 AAAEMN COC[C@@H](N)C(=O)N1CC[C@H](O)C1 88004202 572913171 /nfs/dbraw/zinc/91/31/71/572913171.db2.gz PVEOYFPQQBJJNO-NKWVEPMBSA-N 0 1 188.227 -1.447 10 0 AAAEMN COC[C@@H](N)C(=O)NC[C@H](C)CO 88004689 572913492 /nfs/dbraw/zinc/91/34/92/572913492.db2.gz AFPRJCKJEFKCHB-NKWVEPMBSA-N 0 1 190.243 -1.295 10 0 AAAEMN COC[C@@H](N)C(=O)NCC[C@@H](C)O 88004664 572913391 /nfs/dbraw/zinc/91/33/91/572913391.db2.gz IGFXXTYLHHPDBY-RNFRBKRXSA-N 0 1 190.243 -1.153 10 0 AAAEMN COC[C@@H](N)C(=O)NC[C@@H](C)CO 88004690 572913454 /nfs/dbraw/zinc/91/34/54/572913454.db2.gz AFPRJCKJEFKCHB-RNFRBKRXSA-N 0 1 190.243 -1.295 10 0 AAAEMN COC[C@H](N)C(=O)N1CC[C@@H](O)C1 88004203 572913582 /nfs/dbraw/zinc/91/35/82/572913582.db2.gz PVEOYFPQQBJJNO-RQJHMYQMSA-N 0 1 188.227 -1.447 10 0 AAAEMN COC[C@@H](N)C(=O)NCCC(N)=O 88002891 572915374 /nfs/dbraw/zinc/91/53/74/572915374.db2.gz MEQQCIVWCFIVOF-RXMQYKEDSA-N 0 1 189.215 -2.048 10 0 AAAEMN COC[C@H](N)C(=O)NCc1cn[nH]c1 88003387 572915380 /nfs/dbraw/zinc/91/53/80/572915380.db2.gz MONXRFGWZYNNCF-ZETCQYMHSA-N 0 1 198.226 -1.000 10 0 AAAEMN CC[C@H](CO)NC(=O)[C@@H](N)COC 88002749 572915386 /nfs/dbraw/zinc/91/53/86/572915386.db2.gz DBPICANBTVETNF-RQJHMYQMSA-N 0 1 190.243 -1.153 10 0 AAAEMN CC[C@@H](CO)NC(=O)[C@@H](N)COC 88002748 572915665 /nfs/dbraw/zinc/91/56/65/572915665.db2.gz DBPICANBTVETNF-BQBZGAKWSA-N 0 1 190.243 -1.153 10 0 AAAEMN CC[C@@H](CO)NC(=O)[C@H](N)COC 88002746 572915747 /nfs/dbraw/zinc/91/57/47/572915747.db2.gz DBPICANBTVETNF-NKWVEPMBSA-N 0 1 190.243 -1.153 10 0 AAAEMN COC[C@H](N)C(=O)N(C)CCO 88003228 572915804 /nfs/dbraw/zinc/91/58/04/572915804.db2.gz HJCLUGARIUKULQ-LURJTMIESA-N 0 1 176.216 -1.589 10 0 AAAEMN COC[C@@H](N)C(=O)NC[C@@H](C)O 88002759 572916091 /nfs/dbraw/zinc/91/60/91/572916091.db2.gz DZENVJYFFMJMLO-PHDIDXHHSA-N 0 1 176.216 -1.543 10 0 AAAEMN CNC(=O)CNC(=O)[C@@H](N)COC 88002706 572916151 /nfs/dbraw/zinc/91/61/51/572916151.db2.gz FXJOQRNNVMERCV-YFKPBYRVSA-N 0 1 189.215 -2.178 10 0 AAAEMN COC[C@@H](N)C(=O)NCc1cn[nH]c1 88003388 572916353 /nfs/dbraw/zinc/91/63/53/572916353.db2.gz MONXRFGWZYNNCF-SSDOTTSWSA-N 0 1 198.226 -1.000 10 0 AAAEMN COC[C@@H](N)C(=O)N(C)CCO 88003227 572916533 /nfs/dbraw/zinc/91/65/33/572916533.db2.gz HJCLUGARIUKULQ-ZCFIWIBFSA-N 0 1 176.216 -1.589 10 0 AAAEMN COC[C@@H](N)C(=O)NCC(N)=O 88002201 572916577 /nfs/dbraw/zinc/91/65/77/572916577.db2.gz QBGRYRWQKYDGHZ-SCSAIBSYSA-N 0 1 175.188 -2.438 10 0 AAAEMN COC[C@@H](N)C(=O)N[C@H](C)C(N)=O 88002871 572916661 /nfs/dbraw/zinc/91/66/61/572916661.db2.gz CKNLQZKSFJOUJG-RFZPGFLSSA-N 0 1 189.215 -2.050 10 0 AAAEMN COC[C@H](N)C(=O)N[C@H](C)CO 88002767 572916669 /nfs/dbraw/zinc/91/66/69/572916669.db2.gz ZMAGZNDQQFYJFM-RITPCOANSA-N 0 1 176.216 -1.543 10 0 AAAEMN C[C@H]([NH3+])[C@@H](O)[C@@H](O)[P@](=O)([O-])O 196968795 572916977 /nfs/dbraw/zinc/91/69/77/572916977.db2.gz STWQXQJYPZIGGN-NUNKFHFFSA-N 0 1 185.116 -1.809 10 0 AAAEMN COC[C@@H](N)C(=O)N[C@@H](C)C(N)=O 88002870 572917414 /nfs/dbraw/zinc/91/74/14/572917414.db2.gz CKNLQZKSFJOUJG-CRCLSJGQSA-N 0 1 189.215 -2.050 10 0 AAAEMN COC[C@@H](N)C(=O)NCCO 88002605 572917419 /nfs/dbraw/zinc/91/74/19/572917419.db2.gz MVSHDBNEESPISF-RXMQYKEDSA-N 0 1 162.189 -1.931 10 0 AAAEMN COC[C@@H](N)C(=O)NCCCO 88002602 572917450 /nfs/dbraw/zinc/91/74/50/572917450.db2.gz MGLNMWQYVLFEBW-ZCFIWIBFSA-N 0 1 176.216 -1.541 10 0 AAAEMN COC[C@@H](N)C(=O)N[C@H](C)CO 88002765 572917458 /nfs/dbraw/zinc/91/74/58/572917458.db2.gz ZMAGZNDQQFYJFM-PHDIDXHHSA-N 0 1 176.216 -1.543 10 0 AAAEMN COC[C@@H](N)C(=O)N(C)C[C@@H](C)O 88004060 572917564 /nfs/dbraw/zinc/91/75/64/572917564.db2.gz WAXMBQOHSXZUFE-RNFRBKRXSA-N 0 1 190.243 -1.201 10 0 AAAEMN COCCNC(=O)[C@H](N)COC 88002149 572917574 /nfs/dbraw/zinc/91/75/74/572917574.db2.gz KISGEXRRCXXXCT-ZCFIWIBFSA-N 0 1 176.216 -1.277 10 0 AAAEMN COC[C@@H](N)C(=O)NC[C@H](C)O 88002758 572917643 /nfs/dbraw/zinc/91/76/43/572917643.db2.gz DZENVJYFFMJMLO-NTSWFWBYSA-N 0 1 176.216 -1.543 10 0 AAAEMN COC[C@H](N)C(=O)N(C)C[C@@H](C)O 88004062 572917727 /nfs/dbraw/zinc/91/77/27/572917727.db2.gz WAXMBQOHSXZUFE-RQJHMYQMSA-N 0 1 190.243 -1.201 10 0 AAAEMN CNC(=O)CNC(=O)[C@H](N)COC 88002705 572917749 /nfs/dbraw/zinc/91/77/49/572917749.db2.gz FXJOQRNNVMERCV-RXMQYKEDSA-N 0 1 189.215 -2.178 10 0 AAAEMN COC[C@H](N)C(=O)N(C)C[C@H](C)O 88004061 572917752 /nfs/dbraw/zinc/91/77/52/572917752.db2.gz WAXMBQOHSXZUFE-BQBZGAKWSA-N 0 1 190.243 -1.201 10 0 AAAEMN COC[C@@H](N)C(=O)N[C@@H](C)CO 88002764 572917758 /nfs/dbraw/zinc/91/77/58/572917758.db2.gz ZMAGZNDQQFYJFM-NTSWFWBYSA-N 0 1 176.216 -1.543 10 0 AAAEMN COC[C@@H](N)C(=O)NCc1cc[nH]n1 88003700 572917812 /nfs/dbraw/zinc/91/78/12/572917812.db2.gz ZECWSZLNVXARHH-SSDOTTSWSA-N 0 1 198.226 -1.000 10 0 AAAEMN CNC(=O)CNC[C@H](O)C(=O)OC 308193742 572923844 /nfs/dbraw/zinc/92/38/44/572923844.db2.gz LGCHKLKFCNGRAW-YFKPBYRVSA-N 0 1 190.199 -2.144 10 0 AAAEMN C[C@H](O)[C@H](N)C(=O)N(C)C 141126470 572924333 /nfs/dbraw/zinc/92/43/33/572924333.db2.gz CJJWAQLQUSPXQQ-WHFBIAKZSA-N 0 1 146.190 -1.217 10 0 AAAEMN CN1C[C@@H](O)C[C@@H]1C(N)=O 141125304 572924726 /nfs/dbraw/zinc/92/47/26/572924726.db2.gz GZHZTHKUUHODEO-CRCLSJGQSA-N 0 1 144.174 -1.463 10 0 AAAEMN CNC(=O)CNC[C@@H](O)C(=O)OC 308193741 572924827 /nfs/dbraw/zinc/92/48/27/572924827.db2.gz LGCHKLKFCNGRAW-RXMQYKEDSA-N 0 1 190.199 -2.144 10 0 AAAEMN N[C@@H](CO)C(=O)NCC1CC1 141253588 572927359 /nfs/dbraw/zinc/92/73/59/572927359.db2.gz XLCQMGXYXFNFNY-LURJTMIESA-N 0 1 158.201 -1.168 10 0 AAAEMN CC[N@H+](CC(N)=O)C[C@@H](O)C(=O)[O-] 308202735 572931250 /nfs/dbraw/zinc/93/12/50/572931250.db2.gz QUKKMHABDGGXBS-RXMQYKEDSA-N 0 1 190.199 -1.761 10 0 AAAEMN C[N@@H+](C[C@@H](O)C(=O)[O-])C(CO)CO 308204096 572934218 /nfs/dbraw/zinc/93/42/18/572934218.db2.gz RQSMCPASHHMQOW-ZCFIWIBFSA-N 0 1 193.199 -2.283 10 0 AAAEMN C[N@@H+](C[C@H](O)C(=O)[O-])C(CO)CO 308204095 572934554 /nfs/dbraw/zinc/93/45/54/572934554.db2.gz RQSMCPASHHMQOW-LURJTMIESA-N 0 1 193.199 -2.283 10 0 AAAEMN CN(C)C[C@H](O)C[N@@H+](C)CC(=O)[O-] 308205723 572935123 /nfs/dbraw/zinc/93/51/23/572935123.db2.gz SSVVCRKUPHYONB-ZETCQYMHSA-N 0 1 190.243 -1.075 10 0 AAAEMN CN(C)C[C@@H](O)C[N@@H+](C)CC(=O)[O-] 308205722 572936274 /nfs/dbraw/zinc/93/62/74/572936274.db2.gz SSVVCRKUPHYONB-SSDOTTSWSA-N 0 1 190.243 -1.075 10 0 AAAEMN NC[C@@H]([NH2+]CCCCO)C(=O)[O-] 236281496 572939320 /nfs/dbraw/zinc/93/93/20/572939320.db2.gz VOAGMAHLFCIREV-ZCFIWIBFSA-N 0 1 176.216 -1.240 10 0 AAAEMN C[C@@]1(O)CC[N@@H+](C[C@@H](N)C(=O)[O-])C1 235418222 572939527 /nfs/dbraw/zinc/93/95/27/572939527.db2.gz ROSHVCGIWZHERL-HTRCEHHLSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@@]1(O)CCN(C[C@@H]([NH3+])C(=O)[O-])C1 235418222 572939530 /nfs/dbraw/zinc/93/95/30/572939530.db2.gz ROSHVCGIWZHERL-HTRCEHHLSA-N 0 1 188.227 -1.145 10 0 AAAEMN COC(=O)[C@@H](O)C[N@H+]1CC[C@H](O)C1 308207994 572946049 /nfs/dbraw/zinc/94/60/49/572946049.db2.gz UVODYGQYXXKELK-BQBZGAKWSA-N 0 1 189.211 -1.413 10 0 AAAEMN [NH3+][C@@H](C(=O)[O-])c1nnc2n1CCNC2 76135707 572947627 /nfs/dbraw/zinc/94/76/27/572947627.db2.gz BEBUPBGUOOXNDU-RXMQYKEDSA-N 0 1 197.198 -1.534 10 0 AAAEMN Cn1ncc(N)c1[C@@H](N)CO 76136414 572947364 /nfs/dbraw/zinc/94/73/64/572947364.db2.gz AHBYJQSTYGALJC-YFKPBYRVSA-N 0 1 156.189 -1.006 10 0 AAAEMN [NH3+][C@H](C(=O)[O-])c1nnc2n1CCNC2 76135706 572948513 /nfs/dbraw/zinc/94/85/13/572948513.db2.gz BEBUPBGUOOXNDU-YFKPBYRVSA-N 0 1 197.198 -1.534 10 0 AAAEMN Cn1ncc(N)c1[C@H](N)CO 76136413 572949321 /nfs/dbraw/zinc/94/93/21/572949321.db2.gz AHBYJQSTYGALJC-RXMQYKEDSA-N 0 1 156.189 -1.006 10 0 AAAEMN CC[C@H](C(N)=O)S(=O)(=O)CCN 88062204 572951149 /nfs/dbraw/zinc/95/11/49/572951149.db2.gz PDRIAMSDQSVJLO-RXMQYKEDSA-N 0 1 194.256 -1.376 10 0 AAAEMN CC[C@@H](C(N)=O)S(=O)(=O)CCN 88062203 572951390 /nfs/dbraw/zinc/95/13/90/572951390.db2.gz PDRIAMSDQSVJLO-YFKPBYRVSA-N 0 1 194.256 -1.376 10 0 AAAEMN CC[C@H]1CN(S(N)(=O)=O)CCN1 208178423 572953914 /nfs/dbraw/zinc/95/39/14/572953914.db2.gz MXAKLVJHNYLFMO-LURJTMIESA-N 0 1 193.272 -1.126 10 0 AAAEMN NC(=O)NCCNC[C@H]([NH3+])C(=O)[O-] 236291944 572961485 /nfs/dbraw/zinc/96/14/85/572961485.db2.gz CNUVBINMZTUEIO-BYPYZUCNSA-N 0 1 190.203 -2.344 10 0 AAAEMN NC(=O)[C@@H](N)CNCC(F)F 236291212 572960601 /nfs/dbraw/zinc/96/06/01/572960601.db2.gz ISOMQKADIADUDN-VKHMYHEASA-N 0 1 167.159 -1.346 10 0 AAAEMN CN(C)CCNS(=O)(=O)CCO 86551211 572961472 /nfs/dbraw/zinc/96/14/72/572961472.db2.gz JQILISHCDKKWFG-UHFFFAOYSA-N 0 1 196.272 -1.540 10 0 AAAEMN NC(=O)OCCNC[C@H]([NH3+])C(=O)[O-] 236291962 572962296 /nfs/dbraw/zinc/96/22/96/572962296.db2.gz KOBFWNPRMLTDGW-BYPYZUCNSA-N 0 1 191.187 -1.917 10 0 AAAEMN NCC[NH2+][C@@H](CC(N)=O)C(=O)[O-] 200405006 572962464 /nfs/dbraw/zinc/96/24/64/572962464.db2.gz KXOLSMTZLVBUAQ-BYPYZUCNSA-N 0 1 175.188 -2.137 10 0 AAAEMN N[C@@H]1CN(C(CO)(CO)CO)C1=O 236292573 572968008 /nfs/dbraw/zinc/96/80/08/572968008.db2.gz KSLOTCBOYZTWHV-RXMQYKEDSA-N 0 1 190.199 -3.128 10 0 AAAEMN [NH3+][C@@H](CNC[C@H](O)C(F)F)C(=O)[O-] 236292694 572967972 /nfs/dbraw/zinc/96/79/72/572967972.db2.gz LXXISEOKIUCOGS-IMJSIDKUSA-N 0 1 198.169 -1.386 10 0 AAAEMN [NH3+][C@@H](CNC[C@H](O)CO)C(=O)[O-] 236292711 572968031 /nfs/dbraw/zinc/96/80/31/572968031.db2.gz YDNVWZHNYHJYPJ-WHFBIAKZSA-N 0 1 178.188 -2.659 10 0 AAAEMN NC(=O)[C@@H](N)CNCc1cccnn1 236293225 572968348 /nfs/dbraw/zinc/96/83/48/572968348.db2.gz YLFBGDPCDAQICG-ZETCQYMHSA-N 0 1 195.226 -1.621 10 0 AAAEMN NC(=O)[C@@H](N)CNCc1ccon1 236293302 572968394 /nfs/dbraw/zinc/96/83/94/572968394.db2.gz AUHIJMWZZXPUQC-LURJTMIESA-N 0 1 184.199 -1.423 10 0 AAAEMN O=NC1=C(NO)N[C@@H](O)[C@@H](O)N1 59366659 572969699 /nfs/dbraw/zinc/96/96/99/572969699.db2.gz UUHUTTGASIOYEW-LLEIAEIESA-N 0 1 176.132 -1.999 10 0 AAAEMN O=NC1=C(NO)N[C@@H](O)[C@@H](O)N1 59366661 572970174 /nfs/dbraw/zinc/97/01/74/572970174.db2.gz UUHUTTGASIOYEW-GNSDDBTRSA-N 0 1 176.132 -1.999 10 0 AAAEMN O=NC1=C(NO)N[C@@H](O)[C@@H](O)N1 59366660 572970341 /nfs/dbraw/zinc/97/03/41/572970341.db2.gz UUHUTTGASIOYEW-AJSXGEPRSA-N 0 1 176.132 -1.999 10 0 AAAEMN O=C1C(O)[C@@H]([C@@H](O)CO)OC1(O)O 59558078 572975751 /nfs/dbraw/zinc/97/57/51/572975751.db2.gz NAVWHXHPJXJCGU-ZAFYKAAXSA-N 0 1 194.139 -2.296 10 0 AAAEMN NC(=O)[C@H](N)CNCC(F)F 236308782 572980872 /nfs/dbraw/zinc/98/08/72/572980872.db2.gz ISOMQKADIADUDN-GSVOUGTGSA-N 0 1 167.159 -1.346 10 0 AAAEMN C[C@H](O)CN(C)[C@@H]1CC(=O)NC1=O 51821936 572981466 /nfs/dbraw/zinc/98/14/66/572981466.db2.gz SJMFFYYKEUZAGV-NTSWFWBYSA-N 0 1 186.211 -1.286 10 0 AAAEMN [NH3+][C@H](CNC[C@H](O)CO)C(=O)[O-] 236309941 572982145 /nfs/dbraw/zinc/98/21/45/572982145.db2.gz YDNVWZHNYHJYPJ-CRCLSJGQSA-N 0 1 178.188 -2.659 10 0 AAAEMN NC(=O)[C@H](N)CNCc1cccnn1 236310555 572983904 /nfs/dbraw/zinc/98/39/04/572983904.db2.gz YLFBGDPCDAQICG-SSDOTTSWSA-N 0 1 195.226 -1.621 10 0 AAAEMN NC(=O)[C@H](N)CNCc1ccncn1 236310590 572984227 /nfs/dbraw/zinc/98/42/27/572984227.db2.gz GHLAUYIACGGIAL-SSDOTTSWSA-N 0 1 195.226 -1.621 10 0 AAAEMN O=C1C[C@@H](N2CC[C@@H](CO)C2)C(=O)N1 51887114 572984828 /nfs/dbraw/zinc/98/48/28/572984828.db2.gz CHOJSBBUFJREOH-RNFRBKRXSA-N 0 1 198.222 -1.284 10 0 AAAEMN O=C1C[C@@H](N2CC[C@H](CO)C2)C(=O)N1 51887115 572984936 /nfs/dbraw/zinc/98/49/36/572984936.db2.gz CHOJSBBUFJREOH-NKWVEPMBSA-N 0 1 198.222 -1.284 10 0 AAAEMN NC(=O)CONC[C@@H](N)C(N)=O 236310846 572985877 /nfs/dbraw/zinc/98/58/77/572985877.db2.gz DUPLDEKRHJUDKE-GSVOUGTGSA-N 0 1 176.176 -3.195 10 0 AAAEMN NC(=O)[C@H](N)CNCc1ccon1 236310630 572986065 /nfs/dbraw/zinc/98/60/65/572986065.db2.gz AUHIJMWZZXPUQC-ZCFIWIBFSA-N 0 1 184.199 -1.423 10 0 AAAEMN NN=c1cc(NCC(N)=O)[nH]c(N)n1 87904415 572994867 /nfs/dbraw/zinc/99/48/67/572994867.db2.gz BARNYSFHYZHVOS-UHFFFAOYSA-N 0 1 197.202 -1.758 10 0 AAAEMN NNc1cncc(NCC(N)=O)n1 87904429 572998515 /nfs/dbraw/zinc/99/85/15/572998515.db2.gz SFJAZBIICXPXJC-UHFFFAOYSA-N 0 1 182.187 -1.341 10 0 AAAEMN O=C([O-])[C@H]1C[N@H+]2C[C@H](O)C[C@H]2CO1 104544397 573002607 /nfs/dbraw/zinc/00/26/07/573002607.db2.gz PCVIMKHODLTCGX-RRKCRQDMSA-N 0 1 187.195 -1.095 10 0 AAAEMN NNc1cc(N)n[nH]1 104537058 573003021 /nfs/dbraw/zinc/00/30/21/573003021.db2.gz OTLWSVAIXSYDNP-UHFFFAOYSA-N 0 1 113.124 -1.476 10 0 AAAEMN O=C([O-])[C@@H]1C[N@H+]2C[C@H](O)C[C@H]2CO1 104544391 573003184 /nfs/dbraw/zinc/00/31/84/573003184.db2.gz PCVIMKHODLTCGX-XVMARJQXSA-N 0 1 187.195 -1.095 10 0 AAAEMN CS(=O)(=O)[C@H](O)CN 259305705 573008040 /nfs/dbraw/zinc/00/80/40/573008040.db2.gz UTJQBYPYCYMIFI-VKHMYHEASA-N 0 1 139.176 -1.692 10 0 AAAEMN CS(=O)(=O)[C@@H](O)CN 259305700 573008375 /nfs/dbraw/zinc/00/83/75/573008375.db2.gz UTJQBYPYCYMIFI-GSVOUGTGSA-N 0 1 139.176 -1.692 10 0 AAAEMN CCN(CCO)CC(=O)NC(C)=O 308222286 573011697 /nfs/dbraw/zinc/01/16/97/573011697.db2.gz LSVABRZJRQFLDU-UHFFFAOYSA-N 0 1 188.227 -1.037 10 0 AAAEMN C[C@@](N)(CC(N)=O)C(N)=O 104562898 573012050 /nfs/dbraw/zinc/01/20/50/573012050.db2.gz COJCZSADLHHHJA-RXMQYKEDSA-N 0 1 145.162 -1.936 10 0 AAAEMN CN(C)[C@H](N)CO 104563087 573012458 /nfs/dbraw/zinc/01/24/58/573012458.db2.gz HBCLDJIYNVJCTB-BYPYZUCNSA-N 0 1 104.153 -1.175 10 0 AAAEMN NC1=NC[C@H](CO)O1 104558310 573013216 /nfs/dbraw/zinc/01/32/16/573013216.db2.gz OFQLEXLMIJQUFH-GSVOUGTGSA-N 0 1 116.120 -1.308 10 0 AAAEMN C[C@](N)(CC(N)=O)C(N)=O 104562902 573014687 /nfs/dbraw/zinc/01/46/87/573014687.db2.gz COJCZSADLHHHJA-YFKPBYRVSA-N 0 1 145.162 -1.936 10 0 AAAEMN NC1=NC[C@@H](CO)O1 104558313 573014738 /nfs/dbraw/zinc/01/47/38/573014738.db2.gz OFQLEXLMIJQUFH-VKHMYHEASA-N 0 1 116.120 -1.308 10 0 AAAEMN NNc1nnc(N2CCOCC2)nn1 104560798 573015396 /nfs/dbraw/zinc/01/53/96/573015396.db2.gz DXKMKKSLSBHJCU-UHFFFAOYSA-N 0 1 197.202 -1.611 10 0 AAAEMN CN(C)[C@@H](N)CO 104563090 573015167 /nfs/dbraw/zinc/01/51/67/573015167.db2.gz HBCLDJIYNVJCTB-SCSAIBSYSA-N 0 1 104.153 -1.175 10 0 AAAEMN CNC(=O)[C@H](C)Nc1nc(N)n[nH]1 85420205 573015381 /nfs/dbraw/zinc/01/53/81/573015381.db2.gz PBZCSLFTRQOYDW-VKHMYHEASA-N 0 1 184.203 -1.067 10 0 AAAEMN C[C@@H]1C(=O)NCCN1c1nc(N)n[nH]1 85420514 573015665 /nfs/dbraw/zinc/01/56/65/573015665.db2.gz JVSRGHZYFSCMCI-SCSAIBSYSA-N 0 1 196.214 -1.288 10 0 AAAEMN CCNC(=O)CNc1nc(N)n[nH]1 85420369 573015753 /nfs/dbraw/zinc/01/57/53/573015753.db2.gz YQLQLEYPTBQWEM-UHFFFAOYSA-N 0 1 184.203 -1.065 10 0 AAAEMN C[C@@H](Nc1nc(N)n[nH]1)C(N)=O 85420390 573016416 /nfs/dbraw/zinc/01/64/16/573016416.db2.gz KHAPFTPYBKIXEF-UWTATZPHSA-N 0 1 170.176 -1.327 10 0 AAAEMN Nc1n[nH]c(N2CC[C@H](O)C2)n1 85420458 573016119 /nfs/dbraw/zinc/01/61/19/573016119.db2.gz VRAPPGULFNAVQZ-BYPYZUCNSA-N 0 1 169.188 -1.042 10 0 AAAEMN CN1CCN(c2nc(N)n[nH]2)CC1=O 85420635 573016131 /nfs/dbraw/zinc/01/61/31/573016131.db2.gz MDJLERAHMKXOFI-UHFFFAOYSA-N 0 1 196.214 -1.335 10 0 AAAEMN C[C@](O)(CO)CNc1nc(N)n[nH]1 85420850 573016610 /nfs/dbraw/zinc/01/66/10/573016610.db2.gz DGECGQVIHNRDFK-ZCFIWIBFSA-N 0 1 187.203 -1.458 10 0 AAAEMN CN(CC(N)=O)c1nc(N)n[nH]1 85420853 573016765 /nfs/dbraw/zinc/01/67/65/573016765.db2.gz IDQMCUIUCSRJFE-UHFFFAOYSA-N 0 1 170.176 -1.692 10 0 AAAEMN C[C@@H]1OC(=O)C(N)=C1O 104567548 573017245 /nfs/dbraw/zinc/01/72/45/573017245.db2.gz CIKFOIDNYDBHKC-STHAYSLISA-N 0 1 129.115 -1.172 10 0 AAAEMN Nc1n[nH]c(N2CCNC(=O)C2)n1 85420233 573017678 /nfs/dbraw/zinc/01/76/78/573017678.db2.gz PTLXNTUMQICKKM-UHFFFAOYSA-N 0 1 182.187 -1.677 10 0 AAAEMN Nc1n[nH]c(NC[C@@H](O)CO)n1 85420849 573017845 /nfs/dbraw/zinc/01/78/45/573017845.db2.gz RIMPXTUERWMLGV-GSVOUGTGSA-N 0 1 173.176 -1.848 10 0 AAAEMN C[C@H](Nc1nc(N)n[nH]1)C(N)=O 85420389 573017997 /nfs/dbraw/zinc/01/79/97/573017997.db2.gz KHAPFTPYBKIXEF-REOHCLBHSA-N 0 1 170.176 -1.327 10 0 AAAEMN Nc1n[nH]c(NC(CO)CO)n1 85420816 573018034 /nfs/dbraw/zinc/01/80/34/573018034.db2.gz OBAABOSQIGHABG-UHFFFAOYSA-N 0 1 173.176 -1.848 10 0 AAAEMN C[C@H](NN[C@@H]1CCN(C)C1)C(N)=O 308225533 573018100 /nfs/dbraw/zinc/01/81/00/573018100.db2.gz DPSOMDOQSMKTMX-NKWVEPMBSA-N 0 1 186.259 -1.342 10 0 AAAEMN NCC(=O)CO 104571581 573018236 /nfs/dbraw/zinc/01/82/36/573018236.db2.gz WXOQUXSBHUDHSO-UHFFFAOYSA-N 0 1 89.094 -1.494 10 0 AAAEMN C[C@@H](NN[C@@H]1CCN(C)C1)C(N)=O 308225534 573018206 /nfs/dbraw/zinc/01/82/06/573018206.db2.gz DPSOMDOQSMKTMX-RNFRBKRXSA-N 0 1 186.259 -1.342 10 0 AAAEMN CNC(=O)CN(C)c1nc(N)n[nH]1 85420852 573018366 /nfs/dbraw/zinc/01/83/66/573018366.db2.gz JQXXYVDNMPSTOL-UHFFFAOYSA-N 0 1 184.203 -1.431 10 0 AAAEMN C[C@@H]1OC(=O)C(N)=C1O 104567538 573018430 /nfs/dbraw/zinc/01/84/30/573018430.db2.gz CIKFOIDNYDBHKC-HRFVKAFMSA-N 0 1 129.115 -1.172 10 0 AAAEMN Nc1n[nH]c(N2CCCNC(=O)C2)n1 85420664 573018438 /nfs/dbraw/zinc/01/84/38/573018438.db2.gz WYPQSVFRLYHGJR-UHFFFAOYSA-N 0 1 196.214 -1.287 10 0 AAAEMN C[C@H]1OC(=O)C(N)=C1O 104567543 573019002 /nfs/dbraw/zinc/01/90/02/573019002.db2.gz CIKFOIDNYDBHKC-PWNYCUMCSA-N 0 1 129.115 -1.172 10 0 AAAEMN C[C@@H](NN[C@H]1CCN(C)C1)C(N)=O 308225535 573019003 /nfs/dbraw/zinc/01/90/03/573019003.db2.gz DPSOMDOQSMKTMX-RQJHMYQMSA-N 0 1 186.259 -1.342 10 0 AAAEMN NC(=O)CCNc1nc(N)n[nH]1 85420385 573018590 /nfs/dbraw/zinc/01/85/90/573018590.db2.gz DTXUYDKKPJNLPK-UHFFFAOYSA-N 0 1 170.176 -1.326 10 0 AAAEMN NC(=O)CCN1CCCNC(=O)C1 82382885 573018718 /nfs/dbraw/zinc/01/87/18/573018718.db2.gz OIBKLMKTHNULCN-UHFFFAOYSA-N 0 1 185.227 -1.316 10 0 AAAEMN CN(C)C(=O)CNc1nc(N)n[nH]1 85420717 573018930 /nfs/dbraw/zinc/01/89/30/573018930.db2.gz DKXZFJBKRNJSGN-UHFFFAOYSA-N 0 1 184.203 -1.113 10 0 AAAEMN C[C@H]1C(=O)NCCN1c1nc(N)n[nH]1 85420515 573018976 /nfs/dbraw/zinc/01/89/76/573018976.db2.gz JVSRGHZYFSCMCI-BYPYZUCNSA-N 0 1 196.214 -1.288 10 0 AAAEMN CNC(=O)CCNc1nc(N)n[nH]1 85420189 573019188 /nfs/dbraw/zinc/01/91/88/573019188.db2.gz FHWJKXBXYUPTFC-UHFFFAOYSA-N 0 1 184.203 -1.065 10 0 AAAEMN CNC(=O)[C@@H](C)Nc1nc(N)n[nH]1 85420206 573020004 /nfs/dbraw/zinc/02/00/04/573020004.db2.gz PBZCSLFTRQOYDW-GSVOUGTGSA-N 0 1 184.203 -1.067 10 0 AAAEMN Nc1n[nH]c(N2CCNC(=O)CC2)n1 85420473 573020520 /nfs/dbraw/zinc/02/05/20/573020520.db2.gz TZPAMJUBZJOFHD-UHFFFAOYSA-N 0 1 196.214 -1.287 10 0 AAAEMN NC(=O)[C@H]1CCCN1c1nc(N)n[nH]1 85420898 573020672 /nfs/dbraw/zinc/02/06/72/573020672.db2.gz AKOCMZFNOVXHGB-SCSAIBSYSA-N 0 1 196.214 -1.159 10 0 AAAEMN Nc1n[nH]c(N2CC[C@@H](O)C2)n1 85420457 573021067 /nfs/dbraw/zinc/02/10/67/573021067.db2.gz VRAPPGULFNAVQZ-SCSAIBSYSA-N 0 1 169.188 -1.042 10 0 AAAEMN C[C@H](NN[C@H]1CCN(C)C1)C(N)=O 308225532 573022106 /nfs/dbraw/zinc/02/21/06/573022106.db2.gz DPSOMDOQSMKTMX-BQBZGAKWSA-N 0 1 186.259 -1.342 10 0 AAAEMN CN1CC(=O)Nc2c1nc(N)[nH]c2=O 141784387 573032063 /nfs/dbraw/zinc/03/20/63/573032063.db2.gz WQOMOIXFISNCOJ-UHFFFAOYSA-N 0 1 195.182 -1.260 10 0 AAAEMN CCN[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 238249832 573032869 /nfs/dbraw/zinc/03/28/69/573032869.db2.gz JNIGZMOFZZPRIR-BNHYGAARSA-N 0 1 177.200 -1.965 10 0 AAAEMN COC[C@@H](N)C(=O)N(C)CC(N)=O 88002734 573037187 /nfs/dbraw/zinc/03/71/87/573037187.db2.gz AOWVPIHJJBMHHH-RXMQYKEDSA-N 0 1 189.215 -2.096 10 0 AAAEMN COC[C@@H](N)C(=O)NCC[C@H](C)O 88004663 573037440 /nfs/dbraw/zinc/03/74/40/573037440.db2.gz IGFXXTYLHHPDBY-NKWVEPMBSA-N 0 1 190.243 -1.153 10 0 AAAEMN NC(=O)[C@H]1CC[C@@H](N)C1=O 104585159 573037533 /nfs/dbraw/zinc/03/75/33/573037533.db2.gz ZPOROLTUAOZALV-IUYQGCFVSA-N 0 1 142.158 -1.222 10 0 AAAEMN COC[C@H](N)C(=O)Nc1ncc[nH]1 88004323 573038210 /nfs/dbraw/zinc/03/82/10/573038210.db2.gz FUGLQBYAGQWAHR-YFKPBYRVSA-N 0 1 184.199 -1.256 10 0 AAAEMN NC(=O)[C@H]1CC[C@H](N)C1=O 104585155 573038428 /nfs/dbraw/zinc/03/84/28/573038428.db2.gz ZPOROLTUAOZALV-IMJSIDKUSA-N 0 1 142.158 -1.222 10 0 AAAEMN NC(=O)[C@@H]1CC[C@H](N)C1=O 104585146 573038629 /nfs/dbraw/zinc/03/86/29/573038629.db2.gz ZPOROLTUAOZALV-DMTCNVIQSA-N 0 1 142.158 -1.222 10 0 AAAEMN NC(=O)[C@@H]1CC[C@@H](N)C1=O 104585150 573039338 /nfs/dbraw/zinc/03/93/38/573039338.db2.gz ZPOROLTUAOZALV-QWWZWVQMSA-N 0 1 142.158 -1.222 10 0 AAAEMN COC[C@@H](N)C(=O)Nc1ncc[nH]1 88004324 573040699 /nfs/dbraw/zinc/04/06/99/573040699.db2.gz FUGLQBYAGQWAHR-RXMQYKEDSA-N 0 1 184.199 -1.256 10 0 AAAEMN C[NH2+]CCn1cc(F)c(=O)[n-]c1=O 82452389 573041304 /nfs/dbraw/zinc/04/13/04/573041304.db2.gz AJQSUFWXIZCCLG-UHFFFAOYSA-N 0 1 187.174 -1.105 10 0 AAAEMN NC(=O)[C@H]1CNCO1 104587112 573041539 /nfs/dbraw/zinc/04/15/39/573041539.db2.gz FOCOZKMFTFOPCZ-GSVOUGTGSA-N 0 1 116.120 -1.582 10 0 AAAEMN CCNC(=O)CN[C@@H]1CCNC1=O 308233410 573042509 /nfs/dbraw/zinc/04/25/09/573042509.db2.gz PWUGEIKBQFAFBW-ZCFIWIBFSA-N 0 1 185.227 -1.399 10 0 AAAEMN N[C@@H](CO)C(=O)NCCO 104591586 573044276 /nfs/dbraw/zinc/04/42/76/573044276.db2.gz SNJHTJUWWOTLAG-BYPYZUCNSA-N 0 1 148.162 -2.586 10 0 AAAEMN CNCC1=C(N)S(=O)(=O)N=C1 257932832 573048510 /nfs/dbraw/zinc/04/85/10/573048510.db2.gz PJLQAFVBCDGAHK-UHFFFAOYSA-N 0 1 175.213 -1.210 10 0 AAAEMN CC1(C)NCCNC(=O)[C@H]1O 238257724 573048837 /nfs/dbraw/zinc/04/88/37/573048837.db2.gz ARKZHIOTECOUCL-RXMQYKEDSA-N 0 1 158.201 -1.155 10 0 AAAEMN NCn1ccc(=O)[nH]c1=O 104595673 573049422 /nfs/dbraw/zinc/04/94/22/573049422.db2.gz ZORARLBWFSXFCM-UHFFFAOYSA-N 0 1 141.130 -1.547 10 0 AAAEMN CC1(C)NCCNC(=O)[C@@H]1O 238257713 573049753 /nfs/dbraw/zinc/04/97/53/573049753.db2.gz ARKZHIOTECOUCL-YFKPBYRVSA-N 0 1 158.201 -1.155 10 0 AAAEMN Nc1nnc(C2(N)CCC2)n1N 88049552 573052988 /nfs/dbraw/zinc/05/29/88/573052988.db2.gz YWEKTMZKTNOZFA-UHFFFAOYSA-N 0 1 168.204 -1.088 10 0 AAAEMN Nc1nc(C(=O)Nc2ncc[nH]2)n[nH]1 82457831 573053008 /nfs/dbraw/zinc/05/30/08/573053008.db2.gz IRGADVOQPGIYKI-UHFFFAOYSA-N 0 1 193.170 -1.216 10 0 AAAEMN NC(O)(O)CO 104594504 573053050 /nfs/dbraw/zinc/05/30/50/573053050.db2.gz DQUQVMSXILLEPY-UHFFFAOYSA-N 0 1 93.082 -2.424 10 0 AAAEMN Nc1ncc2cnn(N)n12 104593023 573053128 /nfs/dbraw/zinc/05/31/28/573053128.db2.gz SUJRNODKZZQIIJ-UHFFFAOYSA-N 0 1 138.134 -1.173 10 0 AAAEMN [NH3+]CC1=NC(C(=O)[O-])=CS1(=O)=O 257936827 573053650 /nfs/dbraw/zinc/05/36/50/573053650.db2.gz UTUVNELYDGKDFK-UHFFFAOYSA-N 0 1 190.180 -1.302 10 0 AAAEMN N[C@@H](CC(=O)[O-])C(=O)C[NH3+] 104599302 573056554 /nfs/dbraw/zinc/05/65/54/573056554.db2.gz BEUWOVGSHBJLNE-VKHMYHEASA-N 0 1 146.146 -1.684 10 0 AAAEMN N[C@H](CC(=O)[O-])C(=O)C[NH3+] 104599305 573056667 /nfs/dbraw/zinc/05/66/67/573056667.db2.gz BEUWOVGSHBJLNE-GSVOUGTGSA-N 0 1 146.146 -1.684 10 0 AAAEMN CC[C@H](O)C(N)(O)O 104598630 573056913 /nfs/dbraw/zinc/05/69/13/573056913.db2.gz HLZVACTZJKJNOX-VKHMYHEASA-N 0 1 121.136 -1.646 10 0 AAAEMN CC[C@@H](O)C(N)(O)O 104598635 573058637 /nfs/dbraw/zinc/05/86/37/573058637.db2.gz HLZVACTZJKJNOX-GSVOUGTGSA-N 0 1 121.136 -1.646 10 0 AAAEMN NC[C@H]([NH3+])COCC(=O)[O-] 104602088 573062033 /nfs/dbraw/zinc/06/20/33/573062033.db2.gz QIZSDKQPSGODPA-BYPYZUCNSA-N 0 1 148.162 -1.626 10 0 AAAEMN N[C@@H](OCCC[NH3+])C(=O)[O-] 104602036 573064002 /nfs/dbraw/zinc/06/40/02/573064002.db2.gz LULLRDASRDVYPV-BYPYZUCNSA-N 0 1 148.162 -1.279 10 0 AAAEMN O[C@H]1[C@H]2CCN[C@H](O2)[C@@H]1O 104611534 573069501 /nfs/dbraw/zinc/06/95/01/573069501.db2.gz QVBBYKMYNWVAQF-JGWLITMVSA-N 0 1 145.158 -1.574 10 0 AAAEMN NC(=O)CNC(=O)c1cnccc1N 88111763 573070509 /nfs/dbraw/zinc/07/05/09/573070509.db2.gz FXQYNPMGYWIYGE-UHFFFAOYSA-N 0 1 194.194 -1.121 10 0 AAAEMN CCN1C(=O)C[C@H](NC(=O)CN)C1=O 238267781 573071014 /nfs/dbraw/zinc/07/10/14/573071014.db2.gz JKVMFKUMQDDLOV-YFKPBYRVSA-N 0 1 199.210 -1.791 10 0 AAAEMN CCn1c(O)c(C(N)=O)[nH]c1=S 238268860 573071112 /nfs/dbraw/zinc/07/11/12/573071112.db2.gz QPRDPFJMNIBHNB-VKHMYHEASA-N 0 1 187.224 -1.423 10 0 AAAEMN CCn1c(O)c(C(N)=O)[nH]c1=S 238268612 573071449 /nfs/dbraw/zinc/07/14/49/573071449.db2.gz QPRDPFJMNIBHNB-GSVOUGTGSA-N 0 1 187.224 -1.423 10 0 AAAEMN CO[C@H]1O[C@@H]2CN[C@H]1[C@H]2O 104614003 573072645 /nfs/dbraw/zinc/07/26/45/573072645.db2.gz KOZMOOGKOMAZBP-VANKVMQKSA-N 0 1 145.158 -1.310 10 0 AAAEMN NC1=NN=C([C@H](N)CO)CS1 215045043 573072819 /nfs/dbraw/zinc/07/28/19/573072819.db2.gz VLDYWXLONLWEBL-GSVOUGTGSA-N 0 1 174.229 -1.277 10 0 AAAEMN NC(=O)[C@@H](N)CN1C[C@@H]2CC[C@H](C1)O2 85541298 573073113 /nfs/dbraw/zinc/07/31/13/573073113.db2.gz QXKLGUAFYZGOBT-RNJXMRFFSA-N 0 1 199.254 -1.338 10 0 AAAEMN CCN1C(=O)C[C@@H](NC(=O)CN)C1=O 238267661 573074835 /nfs/dbraw/zinc/07/48/35/573074835.db2.gz JKVMFKUMQDDLOV-RXMQYKEDSA-N 0 1 199.210 -1.791 10 0 AAAEMN O=CNC(=O)c1cnn[nH]1 104611839 573075125 /nfs/dbraw/zinc/07/51/25/573075125.db2.gz IEJCIHXFBFXKEK-UHFFFAOYSA-N 0 1 140.102 -1.309 10 0 AAAEMN CN[C@@H](C[NH2+]C)C(=O)[O-] 104619180 573077604 /nfs/dbraw/zinc/07/76/04/573077604.db2.gz AWNBKWIVRUZDKR-BYPYZUCNSA-N 0 1 132.163 -1.122 10 0 AAAEMN O[C@H]1[C@H](O)CN[C@H](O)[C@@H]1O 104617938 573078124 /nfs/dbraw/zinc/07/81/24/573078124.db2.gz ZLCITKRJBDSPOZ-KKQCNMDGSA-N 0 1 149.146 -3.009 10 0 AAAEMN O[C@H]1[C@H](O)CNCC1(O)O 104619000 573078308 /nfs/dbraw/zinc/07/83/08/573078308.db2.gz RLSAGAJZOLWEII-DMTCNVIQSA-N 0 1 149.146 -3.008 10 0 AAAEMN O[C@@H]1[C@H](O)[C@@H](O)NC[C@H]1O 104618626 573078723 /nfs/dbraw/zinc/07/87/23/573078723.db2.gz ZLCITKRJBDSPOZ-MGCNEYSASA-N 0 1 149.146 -3.009 10 0 AAAEMN O[C@@H]1CNCC(O)(O)[C@@H]1O 104618619 573078978 /nfs/dbraw/zinc/07/89/78/573078978.db2.gz RLSAGAJZOLWEII-QWWZWVQMSA-N 0 1 149.146 -3.008 10 0 AAAEMN O[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O 104618628 573080185 /nfs/dbraw/zinc/08/01/85/573080185.db2.gz ZLCITKRJBDSPOZ-AIHAYLRMSA-N 0 1 149.146 -3.009 10 0 AAAEMN CO[N-]C(=O)C[N@H+]1CC[C@@H](CO)C1 308491500 573080418 /nfs/dbraw/zinc/08/04/18/573080418.db2.gz RMAWHHUCMABRBH-SSDOTTSWSA-N 0 1 188.227 -1.022 10 0 AAAEMN O[C@@H]1CN[C@H](O)[C@H](O)[C@@H]1O 104618633 573080833 /nfs/dbraw/zinc/08/08/33/573080833.db2.gz ZLCITKRJBDSPOZ-TXICZTDVSA-N 0 1 149.146 -3.009 10 0 AAAEMN CO[N-]C(=O)C[N@H+]1CC[C@H](CO)C1 308491501 573080668 /nfs/dbraw/zinc/08/06/68/573080668.db2.gz RMAWHHUCMABRBH-ZETCQYMHSA-N 0 1 188.227 -1.022 10 0 AAAEMN O[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1O 104617935 573081011 /nfs/dbraw/zinc/08/10/11/573081011.db2.gz ZLCITKRJBDSPOZ-LECHCGJUSA-N 0 1 149.146 -3.009 10 0 AAAEMN CNC(=N)C(=O)NC 104622267 573085011 /nfs/dbraw/zinc/08/50/11/573085011.db2.gz KJCMCDJJGOCZBO-UHFFFAOYSA-N 0 1 115.136 -1.071 10 0 AAAEMN O[C@@H]1CN[C@H](O)CN1 104624733 573087033 /nfs/dbraw/zinc/08/70/33/573087033.db2.gz QDTPLIVIAKRORT-QWWZWVQMSA-N 0 1 118.136 -2.184 10 0 AAAEMN C[N@H+]1CC[C@@](NC=O)(C(=O)[O-])C1 82527001 573090262 /nfs/dbraw/zinc/09/02/62/573090262.db2.gz HOLRRUMFIQNVHQ-ZETCQYMHSA-N 0 1 172.184 -1.109 10 0 AAAEMN O[C@H]1CN[C@@H](O)CN1 104624728 573090534 /nfs/dbraw/zinc/09/05/34/573090534.db2.gz QDTPLIVIAKRORT-IMJSIDKUSA-N 0 1 118.136 -2.184 10 0 AAAEMN C[N@H+]1CC[C@](NC=O)(C(=O)[O-])C1 82527000 573091627 /nfs/dbraw/zinc/09/16/27/573091627.db2.gz HOLRRUMFIQNVHQ-SSDOTTSWSA-N 0 1 172.184 -1.109 10 0 AAAEMN CC[C@H]1N=c2nc[nH]c2=C(C(N)=O)N1 238276885 573096905 /nfs/dbraw/zinc/09/69/05/573096905.db2.gz DTBMSUUASZCOFM-SCSAIBSYSA-N 0 1 193.210 -2.038 10 0 AAAEMN C[C@@H](N)C(=O)CC(N)=O 104634905 573097365 /nfs/dbraw/zinc/09/73/65/573097365.db2.gz WFVWGOOSKFXECT-GSVOUGTGSA-N 0 1 130.147 -1.222 10 0 AAAEMN Cc1cc(N)[n+](O)c(=O)[n-]1 104633450 573097798 /nfs/dbraw/zinc/09/77/98/573097798.db2.gz QVFQZYCCVWVSFL-UHFFFAOYSA-N 0 1 141.130 -1.101 10 0 AAAEMN N[C@H]1C=C[C@H](N)N1 104635802 573098324 /nfs/dbraw/zinc/09/83/24/573098324.db2.gz OFJJPDJWAKXNFA-QWWZWVQMSA-N 0 1 99.137 -1.285 10 0 AAAEMN NCc1cnc(N)nn1 104635115 573100219 /nfs/dbraw/zinc/10/02/19/573100219.db2.gz PAGRATITVFPQIJ-UHFFFAOYSA-N 0 1 125.135 -1.088 10 0 AAAEMN N[C@@H]1C=C[C@@H](N)N1 104635799 573101011 /nfs/dbraw/zinc/10/10/11/573101011.db2.gz OFJJPDJWAKXNFA-IMJSIDKUSA-N 0 1 99.137 -1.285 10 0 AAAEMN CC[C@H](O)[C@H](N)C(N)=O 104638369 573101857 /nfs/dbraw/zinc/10/18/57/573101857.db2.gz CJOOXUSPDHCJSE-IMJSIDKUSA-N 0 1 132.163 -1.430 10 0 AAAEMN CN1C(=O)NC(=O)[C@](C)(N)C1=O 114668351 573102393 /nfs/dbraw/zinc/10/23/93/573102393.db2.gz JBSMAWMIJUDUSA-LURJTMIESA-N 0 1 171.156 -1.588 10 0 AAAEMN O=C1C[C@@H](NCc2cnc[nH]2)C(=O)N1 114648462 573102560 /nfs/dbraw/zinc/10/25/60/573102560.db2.gz VGWIVDXPOWVAIU-ZCFIWIBFSA-N 0 1 194.194 -1.086 10 0 AAAEMN N[C@@H](C[NH2+]CC1OCCO1)C(=O)[O-] 114664203 573102878 /nfs/dbraw/zinc/10/28/78/573102878.db2.gz LYQBMGFKOVTBJW-YFKPBYRVSA-N 0 1 190.199 -1.639 10 0 AAAEMN N[C@H](C[NH2+]CC1OCCO1)C(=O)[O-] 114664205 573103669 /nfs/dbraw/zinc/10/36/69/573103669.db2.gz LYQBMGFKOVTBJW-RXMQYKEDSA-N 0 1 190.199 -1.639 10 0 AAAEMN Nc1nc(C[NH3+])[n-]c(=O)n1 104638105 573103849 /nfs/dbraw/zinc/10/38/49/573103849.db2.gz DKHITTMLCJMOCU-UHFFFAOYSA-N 0 1 141.134 -1.794 10 0 AAAEMN CC[C@@H](O)[C@H](N)C(N)=O 104638366 573104347 /nfs/dbraw/zinc/10/43/47/573104347.db2.gz CJOOXUSPDHCJSE-DMTCNVIQSA-N 0 1 132.163 -1.430 10 0 AAAEMN CCCNC(=O)[C@@H](N)CO 104637014 573104696 /nfs/dbraw/zinc/10/46/96/573104696.db2.gz GIGFQBWWJSCBHY-YFKPBYRVSA-N 0 1 146.190 -1.168 10 0 AAAEMN CN1C(=O)NC(=O)[C@@](C)(N)C1=O 114668350 573104938 /nfs/dbraw/zinc/10/49/38/573104938.db2.gz JBSMAWMIJUDUSA-ZCFIWIBFSA-N 0 1 171.156 -1.588 10 0 AAAEMN NC(=O)[C@@H](N)[C@@H](O)CO 104639234 573105004 /nfs/dbraw/zinc/10/50/04/573105004.db2.gz HSVFUBCBXOSEGI-HRFVKAFMSA-N 0 1 134.135 -2.848 10 0 AAAEMN CN1C(=O)C[C@H](NC(=O)CN)C1=O 114650367 573106442 /nfs/dbraw/zinc/10/64/42/573106442.db2.gz OYAPPAZGYSNPBK-BYPYZUCNSA-N 0 1 185.183 -2.181 10 0 AAAEMN CCC[C@H](O)[C@H](N)C(N)=O 104640199 573110831 /nfs/dbraw/zinc/11/08/31/573110831.db2.gz OZOBXDOMIOUXGB-WHFBIAKZSA-N 0 1 146.190 -1.040 10 0 AAAEMN CCC[C@@H](O)[C@H](N)C(N)=O 104640193 573111592 /nfs/dbraw/zinc/11/15/92/573111592.db2.gz OZOBXDOMIOUXGB-UHNVWZDZSA-N 0 1 146.190 -1.040 10 0 AAAEMN N[C@H](C(=O)[O-])[C@@H](O)C[NH3+] 104641376 573111620 /nfs/dbraw/zinc/11/16/20/573111620.db2.gz ACWKOLUJJZRCNF-HRFVKAFMSA-N 0 1 134.135 -2.282 10 0 AAAEMN N[C@@H]1CO[C@H](CO)CC1=O 104645740 573112810 /nfs/dbraw/zinc/11/28/10/573112810.db2.gz WBUVRLKDRKTOQE-CRCLSJGQSA-N 0 1 145.158 -1.336 10 0 AAAEMN C[C@@H](CO)N1CC[NH+](CCO)CC1 142086351 573113103 /nfs/dbraw/zinc/11/31/03/573113103.db2.gz PMNKVNFJSHKCSD-VIFPVBQESA-N 0 1 188.271 -1.023 10 0 AAAEMN C[C@@H](CO)N1CCN(CCO)CC1 142086351 573113107 /nfs/dbraw/zinc/11/31/07/573113107.db2.gz PMNKVNFJSHKCSD-VIFPVBQESA-N 0 1 188.271 -1.023 10 0 AAAEMN NC(=O)[C@@H](N)[C@H]([NH3+])C(=O)[O-] 104647134 573114551 /nfs/dbraw/zinc/11/45/51/573114551.db2.gz NEDYHWJIEGCPIN-LWMBPPNESA-N 0 1 147.134 -2.789 10 0 AAAEMN CNC(=O)CN(C)Cc1nnc[nH]1 308273692 573115694 /nfs/dbraw/zinc/11/56/94/573115694.db2.gz UIPIXYLKJVXXDK-UHFFFAOYSA-N 0 1 183.215 -1.018 10 0 AAAEMN CCn1c(=O)nc(NC(C)=O)[nH]c1=O 238287420 573115804 /nfs/dbraw/zinc/11/58/04/573115804.db2.gz NYSCXUOEAZXPGH-UHFFFAOYSA-N 0 1 198.182 -1.090 10 0 AAAEMN NC(=O)NC[C@@H](N)C(N)=O 104646380 573115819 /nfs/dbraw/zinc/11/58/19/573115819.db2.gz WTQFHAPFQQJWMK-UWTATZPHSA-N 0 1 146.150 -2.533 10 0 AAAEMN C[C@H](NC(=O)c1cnn[nH]1)C(N)=O 88330266 573116257 /nfs/dbraw/zinc/11/62/57/573116257.db2.gz GAAYSEBHGUZDNN-VKHMYHEASA-N 0 1 183.171 -1.592 10 0 AAAEMN NC(=O)CNC[C@@H](O)CO 88284104 573117129 /nfs/dbraw/zinc/11/71/29/573117129.db2.gz OCAKZDLROZSJCP-SCSAIBSYSA-N 0 1 148.162 -2.586 10 0 AAAEMN NC(=O)[C@H](N)[C@@H]([NH3+])C(=O)[O-] 104647143 573117416 /nfs/dbraw/zinc/11/74/16/573117416.db2.gz NEDYHWJIEGCPIN-JCYAYHJZSA-N 0 1 147.134 -2.789 10 0 AAAEMN NC(=O)[C@@H](N)[C@@H]([NH3+])C(=O)[O-] 104647139 573117469 /nfs/dbraw/zinc/11/74/69/573117469.db2.gz NEDYHWJIEGCPIN-NHYDCYSISA-N 0 1 147.134 -2.789 10 0 AAAEMN NC(=O)C(N)=S=O 104648866 573118148 /nfs/dbraw/zinc/11/81/48/573118148.db2.gz DXXFNKXMHORUBH-UHFFFAOYSA-N 0 1 120.133 -2.227 10 0 AAAEMN C[NH+](C)[C@@H]1C(=O)N[C@H]1CC(=O)[O-] 197084387 573118430 /nfs/dbraw/zinc/11/84/30/573118430.db2.gz NFVMZLCNKSNFGK-NJGYIYPDSA-N 0 1 172.184 -1.110 10 0 AAAEMN CC[C@H]1[C@H](N)C(=O)N1C1NNNN1 238287821 573118477 /nfs/dbraw/zinc/11/84/77/573118477.db2.gz NRWYRKKKZNMTHE-IMJSIDKUSA-N 0 1 186.219 -2.665 10 0 AAAEMN C[NH+](C)[C@H]1C(=O)N[C@H]1CC(=O)[O-] 197084372 573118538 /nfs/dbraw/zinc/11/85/38/573118538.db2.gz NFVMZLCNKSNFGK-UJURSFKZSA-N 0 1 172.184 -1.110 10 0 AAAEMN C[NH+](C)[C@@H]1C(=O)N[C@@H]1CC(=O)[O-] 197084402 573118627 /nfs/dbraw/zinc/11/86/27/573118627.db2.gz NFVMZLCNKSNFGK-XINAWCOVSA-N 0 1 172.184 -1.110 10 0 AAAEMN C[C@@H](NC(=O)c1cnn[nH]1)C(N)=O 88330267 573118696 /nfs/dbraw/zinc/11/86/96/573118696.db2.gz GAAYSEBHGUZDNN-GSVOUGTGSA-N 0 1 183.171 -1.592 10 0 AAAEMN NCNO 104650215 573118883 /nfs/dbraw/zinc/11/88/83/573118883.db2.gz WTLWWXPLMBJSPF-UHFFFAOYSA-N 0 1 62.072 -1.119 10 0 AAAEMN N[C@H]1C(=O)N[C@H]1CF 104647431 573119185 /nfs/dbraw/zinc/11/91/85/573119185.db2.gz KSHRKZHFWSFNEC-STHAYSLISA-N 0 1 118.111 -1.218 10 0 AAAEMN CCNC(C(N)=O)C(N)=O 104649422 573119930 /nfs/dbraw/zinc/11/99/30/573119930.db2.gz WQFIXWLMWSZCAT-UHFFFAOYSA-N 0 1 145.162 -2.065 10 0 AAAEMN [NH3+][C@](O)(CF)C(=O)[O-] 104654697 573124163 /nfs/dbraw/zinc/12/41/63/573124163.db2.gz AQVIWPOYCZKUAH-VKHMYHEASA-N 0 1 123.083 -1.312 10 0 AAAEMN N[C@H]1C(=O)O[C@H](CO)[C@@H]1N 104652971 573124615 /nfs/dbraw/zinc/12/46/15/573124615.db2.gz PIFLQYVPSWOGAA-FLRLBIABSA-N 0 1 146.146 -2.441 10 0 AAAEMN CN[C@H](O)C(N)=O 104653647 573124998 /nfs/dbraw/zinc/12/49/98/573124998.db2.gz AYJYGWSNMKGJEW-GSVOUGTGSA-N 0 1 104.109 -1.991 10 0 AAAEMN NS(=O)(=O)CCNCO 114811096 573125580 /nfs/dbraw/zinc/12/55/80/573125580.db2.gz AYZRFNUPGQBDRL-UHFFFAOYSA-N 0 1 154.191 -2.186 10 0 AAAEMN CC(C)(NC(=O)c1cnn[nH]1)C(N)=O 88394163 573125665 /nfs/dbraw/zinc/12/56/65/573125665.db2.gz XIQCVAIUKSEBLZ-UHFFFAOYSA-N 0 1 197.198 -1.202 10 0 AAAEMN N[C@@H]1C(=O)O[C@H](CO)[C@@H]1N 104652974 573127860 /nfs/dbraw/zinc/12/78/60/573127860.db2.gz PIFLQYVPSWOGAA-UZBSEBFBSA-N 0 1 146.146 -2.441 10 0 AAAEMN [NH3+][C@@](O)(CF)C(=O)[O-] 104654693 573128090 /nfs/dbraw/zinc/12/80/90/573128090.db2.gz AQVIWPOYCZKUAH-GSVOUGTGSA-N 0 1 123.083 -1.312 10 0 AAAEMN CN[C@@H](O)C(N)=O 104653650 573129085 /nfs/dbraw/zinc/12/90/85/573129085.db2.gz AYJYGWSNMKGJEW-VKHMYHEASA-N 0 1 104.109 -1.991 10 0 AAAEMN CNCNS(=O)(=O)NC(C)C 257951461 573129759 /nfs/dbraw/zinc/12/97/59/573129759.db2.gz MJEPJXRLTJACSD-UHFFFAOYSA-N 0 1 181.261 -1.004 10 0 AAAEMN O=C([O-])[C@@H]1C[NH2+]CCS(=O)(=O)N1 257956183 573136483 /nfs/dbraw/zinc/13/64/83/573136483.db2.gz GGTHCOHRVBTANE-BYPYZUCNSA-N 0 1 194.212 -2.038 10 0 AAAEMN CC[C@H]1[C@@H](N)C(=O)N1C1NNNN1 238283875 573137255 /nfs/dbraw/zinc/13/72/55/573137255.db2.gz NRWYRKKKZNMTHE-IUYQGCFVSA-N 0 1 186.219 -2.665 10 0 AAAEMN CN(C)[C@H]1CNCCNC1=O 238299577 573138547 /nfs/dbraw/zinc/13/85/47/573138547.db2.gz CCRGQLOGFKFKKN-LURJTMIESA-N 0 1 157.217 -1.364 10 0 AAAEMN O=C([O-])[C@H]1C[NH2+]CCS(=O)(=O)N1 257956202 573138646 /nfs/dbraw/zinc/13/86/46/573138646.db2.gz GGTHCOHRVBTANE-SCSAIBSYSA-N 0 1 194.212 -2.038 10 0 AAAEMN Cn1nnc(C[C@H]2CNCC2=O)n1 714639365 573143558 /nfs/dbraw/zinc/14/35/58/573143558.db2.gz XIZWMZKLNCIMML-YFKPBYRVSA-N 0 1 181.199 -1.459 10 0 AAAEMN C[C@H](N)C(=O)Cc1nnn(C)n1 235491159 573144391 /nfs/dbraw/zinc/14/43/91/573144391.db2.gz ZLHALENFBNMKPT-BYPYZUCNSA-N 0 1 169.188 -1.331 10 0 AAAEMN C[C@H]([NH3+])c1nnc([N-]CC(N)=O)o1 235492076 573145396 /nfs/dbraw/zinc/14/53/96/573145396.db2.gz VQTFLFLSVUCOGI-VKHMYHEASA-N 0 1 185.187 -1.014 10 0 AAAEMN O=C1C[C@@H](CO)[C@@H]2CNCCN12 215089738 573158559 /nfs/dbraw/zinc/15/85/59/573158559.db2.gz QNGCEXMDOBXTQE-BQBZGAKWSA-N 0 1 170.212 -1.201 10 0 AAAEMN CN(CCO)[C@H]1CNCCC1=O 215087244 573158974 /nfs/dbraw/zinc/15/89/74/573158974.db2.gz WBGSSQUJOBSOMY-ZETCQYMHSA-N 0 1 172.228 -1.159 10 0 AAAEMN O=C1C[C@H](CO)[C@H]2CNCCN12 215089885 573159606 /nfs/dbraw/zinc/15/96/06/573159606.db2.gz QNGCEXMDOBXTQE-RNFRBKRXSA-N 0 1 170.212 -1.201 10 0 AAAEMN O=C1C[C@H](CO)[C@@H]2CNCCN12 215089834 573161321 /nfs/dbraw/zinc/16/13/21/573161321.db2.gz QNGCEXMDOBXTQE-RQJHMYQMSA-N 0 1 170.212 -1.201 10 0 AAAEMN CN(CCO)[C@@H]1CNCCC1=O 215086990 573162692 /nfs/dbraw/zinc/16/26/92/573162692.db2.gz WBGSSQUJOBSOMY-SSDOTTSWSA-N 0 1 172.228 -1.159 10 0 AAAEMN O=C1C[C@@H](CO)[C@H]2CNCCN12 215089781 573163119 /nfs/dbraw/zinc/16/31/19/573163119.db2.gz QNGCEXMDOBXTQE-NKWVEPMBSA-N 0 1 170.212 -1.201 10 0 AAAEMN C[C@@H](NC[C@@H](O)C(N)=O)c1cn[nH]c1 308512540 573164522 /nfs/dbraw/zinc/16/45/22/573164522.db2.gz CTVJODDUJNZCKN-IYSWYEEDSA-N 0 1 198.226 -1.094 10 0 AAAEMN CC[C@@H](C)[C@@H](NCC(N)=O)C(N)=O 308289713 573164593 /nfs/dbraw/zinc/16/45/93/573164593.db2.gz GIGVEKKMBKXXNM-IYSWYEEDSA-N 0 1 187.243 -1.039 10 0 AAAEMN CN1CCN(C[C@@H](N)NO)CC1 238297809 573165386 /nfs/dbraw/zinc/16/53/86/573165386.db2.gz CBZRZRDIMKGMHU-ZETCQYMHSA-N 0 1 174.248 -1.503 10 0 AAAEMN CN1CCN(C[C@H](N)NO)CC1 238297907 573165546 /nfs/dbraw/zinc/16/55/46/573165546.db2.gz CBZRZRDIMKGMHU-SSDOTTSWSA-N 0 1 174.248 -1.503 10 0 AAAEMN NC(=O)[C@H](N)Cn1cnc(C2CC2)n1 379532643 573166025 /nfs/dbraw/zinc/16/60/25/573166025.db2.gz JPSQRIHUEUYYJL-ZCFIWIBFSA-N 0 1 195.226 -1.032 10 0 AAAEMN CNC(=O)[C@H](N)COC 82707720 573166220 /nfs/dbraw/zinc/16/62/20/573166220.db2.gz ATDYQZXQGJKPGK-SCSAIBSYSA-N 0 1 132.163 -1.294 10 0 AAAEMN NCC(=O)NCC(=O)Nn1cccc1 85831542 573167014 /nfs/dbraw/zinc/16/70/14/573167014.db2.gz VJXRPXCTNWCPRD-UHFFFAOYSA-N 0 1 196.210 -1.367 10 0 AAAEMN C[C@H](NC[C@@H](O)C(N)=O)c1cn[nH]c1 308512538 573167747 /nfs/dbraw/zinc/16/77/47/573167747.db2.gz CTVJODDUJNZCKN-CAHLUQPWSA-N 0 1 198.226 -1.094 10 0 AAAEMN C[C@H](NC[C@H](O)C(N)=O)c1cn[nH]c1 308512539 573168559 /nfs/dbraw/zinc/16/85/59/573168559.db2.gz CTVJODDUJNZCKN-FSPLSTOPSA-N 0 1 198.226 -1.094 10 0 AAAEMN C[N@@H+]1CCN[C@H](CCO)[C@@H]1C(=O)[O-] 215080978 573171186 /nfs/dbraw/zinc/17/11/86/573171186.db2.gz FZBZUGZZCCIQEK-RNFRBKRXSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[N@H+]1CCN[C@H](CCO)[C@@H]1C(=O)[O-] 215080978 573171189 /nfs/dbraw/zinc/17/11/89/573171189.db2.gz FZBZUGZZCCIQEK-RNFRBKRXSA-N 0 1 188.227 -1.274 10 0 AAAEMN CC[C@@H]1[C@H](N)C(=O)N1C1NNNN1 238298562 573171525 /nfs/dbraw/zinc/17/15/25/573171525.db2.gz NRWYRKKKZNMTHE-DMTCNVIQSA-N 0 1 186.219 -2.665 10 0 AAAEMN C[N@@H+]1CCN[C@H](CC(=O)[O-])[C@@H]1CO 215080870 573172153 /nfs/dbraw/zinc/17/21/53/573172153.db2.gz YFLCXLVETDEYNY-RQJHMYQMSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[N@H+]1CCN[C@H](CC(=O)[O-])[C@@H]1CO 215080870 573172161 /nfs/dbraw/zinc/17/21/61/573172161.db2.gz YFLCXLVETDEYNY-RQJHMYQMSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[N@@H+]1CCN[C@@H](CCO)[C@@H]1C(=O)[O-] 215081025 573172719 /nfs/dbraw/zinc/17/27/19/573172719.db2.gz FZBZUGZZCCIQEK-NKWVEPMBSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[N@H+]1CCN[C@@H](CCO)[C@@H]1C(=O)[O-] 215081025 573172728 /nfs/dbraw/zinc/17/27/28/573172728.db2.gz FZBZUGZZCCIQEK-NKWVEPMBSA-N 0 1 188.227 -1.274 10 0 AAAEMN COC(=O)[C@@]12CN[C@@H](C1)C(=O)N2 258565599 573174910 /nfs/dbraw/zinc/17/49/10/573174910.db2.gz REHDKCCOYBIISN-FFWSUHOLSA-N 0 1 170.168 -1.610 10 0 AAAEMN CN(C=O)c1nn[nH]c1C(N)=O 238304747 573176165 /nfs/dbraw/zinc/17/61/65/573176165.db2.gz IDCBOKKVVPLTOC-UHFFFAOYSA-N 0 1 169.144 -1.504 10 0 AAAEMN O=c1[nH]c2cc[nH]c(=O)c2[nH]c1=O 115312845 573180443 /nfs/dbraw/zinc/18/04/43/573180443.db2.gz FPNZKJICPZUMTR-UHFFFAOYSA-N 0 1 179.135 -1.095 10 0 AAAEMN NC(=O)C[C@@H]1CO[C@H](CO)CN1 215445937 573180626 /nfs/dbraw/zinc/18/06/26/573180626.db2.gz YCCWNNKITYXSTP-RITPCOANSA-N 0 1 174.200 -1.789 10 0 AAAEMN CN(C)C(=O)Cn1ncc(=O)[nH]c1=O 238305378 573181279 /nfs/dbraw/zinc/18/12/79/573181279.db2.gz JHNSDCIEYAWSRM-UHFFFAOYSA-N 0 1 198.182 -1.980 10 0 AAAEMN Cn1nnnc1[C@@H](N)CCO 212024168 573188342 /nfs/dbraw/zinc/18/83/42/573188342.db2.gz KVEVILUIBFZXJB-BYPYZUCNSA-N 0 1 157.177 -1.408 10 0 AAAEMN CC(=O)N1CCNCCN1 104691617 573191009 /nfs/dbraw/zinc/19/10/09/573191009.db2.gz VHYHXAKHYBLRPI-UHFFFAOYSA-N 0 1 143.190 -1.057 10 0 AAAEMN C[N@H+]1[C@H](C(=O)[O-])C[C@@H]2CNC(=O)[C@@H]21 238302015 573191064 /nfs/dbraw/zinc/19/10/64/573191064.db2.gz JDMFGPAEQCTMKR-NGJCXOISSA-N 0 1 184.195 -1.110 10 0 AAAEMN O=C1CNC(=O)N1CCNC1COC1 308516675 573191631 /nfs/dbraw/zinc/19/16/31/573191631.db2.gz NWVBRDBXIVMQSK-UHFFFAOYSA-N 0 1 199.210 -1.473 10 0 AAAEMN NCC(=O)NCC(=O)N1CCCN1 308516578 573193250 /nfs/dbraw/zinc/19/32/50/573193250.db2.gz MWSLFUBKGQTKOI-UHFFFAOYSA-N 0 1 186.215 -2.202 10 0 AAAEMN O=C(NO)N1CCNCC1 104696749 573198604 /nfs/dbraw/zinc/19/86/04/573198604.db2.gz BFWYWIJKEMWNSR-UHFFFAOYSA-N 0 1 145.162 -1.010 10 0 AAAEMN OC(O)C[C@H]1NCCO1 104701459 573203958 /nfs/dbraw/zinc/20/39/58/573203958.db2.gz LFFHSPGASIXOIA-BYPYZUCNSA-N 0 1 133.147 -1.367 10 0 AAAEMN CO[C@]([NH3+])(C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] 238412218 573204069 /nfs/dbraw/zinc/20/40/69/573204069.db2.gz XMBRICJYOXOSCE-BBIVZNJYSA-N 0 1 192.171 -1.826 10 0 AAAEMN C[NH+](C)[C@@H](O)C(=O)[O-] 104702313 573204337 /nfs/dbraw/zinc/20/43/37/573204337.db2.gz GANGMFBTSGBBRL-VKHMYHEASA-N 0 1 119.120 -1.049 10 0 AAAEMN CC(=O)c1[nH]c(O)nc1O 104709130 573206425 /nfs/dbraw/zinc/20/64/25/573206425.db2.gz DRLLYEWRMACRFM-VKHMYHEASA-N 0 1 142.114 -1.217 10 0 AAAEMN OC[C@H]1CNC[C@H](CO)O1 104708823 573209993 /nfs/dbraw/zinc/20/99/93/573209993.db2.gz GETXODYPLYGMHT-PHDIDXHHSA-N 0 1 147.174 -1.672 10 0 AAAEMN C[C@@H](N)NC(=O)CS(C)(=O)=O 257971311 573211322 /nfs/dbraw/zinc/21/13/22/573211322.db2.gz NXWQCADUKSALAC-BYPYZUCNSA-N 0 1 180.229 -1.548 10 0 AAAEMN O[C@H]1CNCO1 104709908 573213443 /nfs/dbraw/zinc/21/34/43/573213443.db2.gz QIIYHNSTGCKJDZ-GSVOUGTGSA-N 0 1 89.094 -1.118 10 0 AAAEMN NCN1CCN(C=O)CC1 258586120 573213791 /nfs/dbraw/zinc/21/37/91/573213791.db2.gz FRSMBFQMTITELB-UHFFFAOYSA-N 0 1 143.190 -1.323 10 0 AAAEMN C[C@H](N)NC(=O)CS(C)(=O)=O 257971314 573213900 /nfs/dbraw/zinc/21/39/00/573213900.db2.gz NXWQCADUKSALAC-SCSAIBSYSA-N 0 1 180.229 -1.548 10 0 AAAEMN O=c1cnn(C[C@@H]2C[C@H]2CO)c(=O)[nH]1 197208909 573217539 /nfs/dbraw/zinc/21/75/39/573217539.db2.gz KOSBOLCLWMNHBE-WDSKDSINSA-N 0 1 197.194 -1.440 10 0 AAAEMN O=c1cnn(C[C@@H]2C[C@@H]2CO)c(=O)[nH]1 197208889 573217973 /nfs/dbraw/zinc/21/79/73/573217973.db2.gz KOSBOLCLWMNHBE-NTSWFWBYSA-N 0 1 197.194 -1.440 10 0 AAAEMN CNCNS(=O)(=O)NC 257973394 573218688 /nfs/dbraw/zinc/21/86/88/573218688.db2.gz OFZYIJBAOQVPDA-UHFFFAOYSA-N 0 1 153.207 -1.783 10 0 AAAEMN CN1C(=O)NC(=O)[C@](C)(O)C1=O 238320644 573221109 /nfs/dbraw/zinc/22/11/09/573221109.db2.gz RFODSCSCXZFGQL-LURJTMIESA-N 0 1 172.140 -1.554 10 0 AAAEMN CN1C(=O)NC(=O)[C@@](C)(O)C1=O 238320418 573221744 /nfs/dbraw/zinc/22/17/44/573221744.db2.gz RFODSCSCXZFGQL-ZCFIWIBFSA-N 0 1 172.140 -1.554 10 0 AAAEMN CC(=O)NC[C@@H]1[C@H](O)[C@@H](O)CN1C 238322946 573232079 /nfs/dbraw/zinc/23/20/79/573232079.db2.gz UQRZFWMDDMMHBZ-CSMHCCOUSA-N 0 1 188.227 -1.842 10 0 AAAEMN CN1C(=O)[C@H](N)C(=O)c2c1ncn2C 238323633 573234776 /nfs/dbraw/zinc/23/47/76/573234776.db2.gz VFANUFHYCYJMTA-SCSAIBSYSA-N 0 1 194.194 -1.094 10 0 AAAEMN N[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 105015375 573239947 /nfs/dbraw/zinc/23/99/47/573239947.db2.gz UUSMORJRYZFLSS-KKQCNMDGSA-N 0 1 149.146 -2.616 10 0 AAAEMN C[C@@H](NC(C)(CO)CO)C(N)=O 129158860 573243861 /nfs/dbraw/zinc/24/38/61/573243861.db2.gz GZIBZABAUZMQON-RXMQYKEDSA-N 0 1 176.216 -1.807 10 0 AAAEMN N[C@H](CO)C(=O)NCCc1cc[nH]c1 259044718 573246270 /nfs/dbraw/zinc/24/62/70/573246270.db2.gz VDSPFPZOFNERJI-MRVPVSSYSA-N 0 1 197.238 -1.007 10 0 AAAEMN COC(=O)C1=NOC[C@H]2[C@@H](N)C(=O)N12 238317151 573248106 /nfs/dbraw/zinc/24/81/06/573248106.db2.gz DXOHWFDYPGGVIK-IUYQGCFVSA-N 0 1 199.166 -1.959 10 0 AAAEMN CNC(=O)[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O 238317146 573248254 /nfs/dbraw/zinc/24/82/54/573248254.db2.gz GGNKQBORJFBRFJ-KVTDHHQDSA-N 0 1 190.199 -3.213 10 0 AAAEMN CNC(=O)c1[nH]c(=O)n(C)c1O 238317029 573248673 /nfs/dbraw/zinc/24/86/73/573248673.db2.gz ZWOJWYHLNUHECS-VKHMYHEASA-N 0 1 171.156 -1.717 10 0 AAAEMN C[N@@H+]1CCN2CCN[C@@H](C(=O)[O-])[C@@H]2C1 238317324 573248816 /nfs/dbraw/zinc/24/88/16/573248816.db2.gz UZBXFEDGTYTTFT-JGVFFNPUSA-N 0 1 199.254 -1.341 10 0 AAAEMN C[N@H+]1CCN2CCN[C@@H](C(=O)[O-])[C@@H]2C1 238317324 573248820 /nfs/dbraw/zinc/24/88/20/573248820.db2.gz UZBXFEDGTYTTFT-JGVFFNPUSA-N 0 1 199.254 -1.341 10 0 AAAEMN CNC(=O)[C@@H]1O[C@H]2CNC[C@@H]1O2 238317461 573248898 /nfs/dbraw/zinc/24/88/98/573248898.db2.gz FBUKRYBCXYXWEC-HCWXCVPCSA-N 0 1 172.184 -1.554 10 0 AAAEMN NC(=O)NC(=O)[C@H]1CNCCO1 86076318 573253066 /nfs/dbraw/zinc/25/30/66/573253066.db2.gz HFJDANGWSJRRRF-SCSAIBSYSA-N 0 1 173.172 -1.830 10 0 AAAEMN NC(=O)NC(=O)[C@@H]1CNCCO1 86076317 573253626 /nfs/dbraw/zinc/25/36/26/573253626.db2.gz HFJDANGWSJRRRF-BYPYZUCNSA-N 0 1 173.172 -1.830 10 0 AAAEMN C[C@@H](NC[C@@H]1CNC(=O)O1)C(N)=O 308328500 573254083 /nfs/dbraw/zinc/25/40/83/573254083.db2.gz IRFOWWCMOWHKHH-RFZPGFLSSA-N 0 1 187.199 -1.442 10 0 AAAEMN NC(=O)NC(=O)[C@@H]([NH3+])CC(=O)[O-] 86076533 573254519 /nfs/dbraw/zinc/25/45/19/573254519.db2.gz GGWKSULCGFFEDX-REOHCLBHSA-N 0 1 175.144 -2.017 10 0 AAAEMN NCC(=O)NCC(=O)NC(N)=O 86076398 573254855 /nfs/dbraw/zinc/25/48/55/573254855.db2.gz PPNDZYMBIGQPCJ-UHFFFAOYSA-N 0 1 174.160 -2.744 10 0 AAAEMN C[C@H](NC[C@@H]1CNC(=O)O1)C(N)=O 308328499 573255836 /nfs/dbraw/zinc/25/58/36/573255836.db2.gz IRFOWWCMOWHKHH-CRCLSJGQSA-N 0 1 187.199 -1.442 10 0 AAAEMN C[C@@H](NC[C@H]1CNC(=O)O1)C(N)=O 308328501 573256727 /nfs/dbraw/zinc/25/67/27/573256727.db2.gz IRFOWWCMOWHKHH-UHNVWZDZSA-N 0 1 187.199 -1.442 10 0 AAAEMN CC[C@@H]1CN(S(N)(=O)=O)CCN1 116321576 573257452 /nfs/dbraw/zinc/25/74/52/573257452.db2.gz MXAKLVJHNYLFMO-ZCFIWIBFSA-N 0 1 193.272 -1.126 10 0 AAAEMN CC(=O)OC[C@@H]1NC(=O)[C@@H]1N 142405018 573260467 /nfs/dbraw/zinc/26/04/67/573260467.db2.gz PKNHXQJTQUXEIT-CRCLSJGQSA-N 0 1 158.157 -1.625 10 0 AAAEMN CC(=O)N1CC(C(=O)CN)C1 259060975 573264707 /nfs/dbraw/zinc/26/47/07/573264707.db2.gz BKVPCVNIWGSWSG-UHFFFAOYSA-N 0 1 156.185 -1.008 10 0 AAAEMN C[NH2+][C@@H]1C(=O)N(C)C(=O)N=C1[O-] 238328102 573264912 /nfs/dbraw/zinc/26/49/12/573264912.db2.gz OWNKSRITLPQDOZ-VKHMYHEASA-N 0 1 171.156 -1.717 10 0 AAAEMN CC(=O)OC[C@@H]1NC(=O)[C@H]1N 142404632 573265998 /nfs/dbraw/zinc/26/59/98/573265998.db2.gz PKNHXQJTQUXEIT-WHFBIAKZSA-N 0 1 158.157 -1.625 10 0 AAAEMN Nc1nccc(C2(O)CNC2)n1 116326591 573266262 /nfs/dbraw/zinc/26/62/62/573266262.db2.gz AEFFUIUGIBXSOS-UHFFFAOYSA-N 0 1 166.184 -1.150 10 0 AAAEMN NC(=O)[C@@H]1CNCO1 142402412 573267938 /nfs/dbraw/zinc/26/79/38/573267938.db2.gz FOCOZKMFTFOPCZ-VKHMYHEASA-N 0 1 116.120 -1.582 10 0 AAAEMN CC(O)=C(O)C(=O)CO 142437422 573268935 /nfs/dbraw/zinc/26/89/35/573268935.db2.gz LBDLZPKXTMMVEW-RXMQYKEDSA-N 0 1 132.115 -1.502 10 0 AAAEMN CO[C@@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O 238330769 573275408 /nfs/dbraw/zinc/27/54/08/573275408.db2.gz CLZITFHMDFVMDG-DBRKOABJSA-N 0 1 177.200 -2.313 10 0 AAAEMN Cn1ccc(NC[C@H](N)C(N)=O)n1 236079904 573275685 /nfs/dbraw/zinc/27/56/85/573275685.db2.gz BGWVSSQSMJGGEZ-YFKPBYRVSA-N 0 1 183.215 -1.355 10 0 AAAEMN O=C1C[C@@H](NC2CC(O)C2)C(=O)N1 116390945 573280096 /nfs/dbraw/zinc/28/00/96/573280096.db2.gz BOOIADSTQBWOMJ-JMMWHDCWSA-N 0 1 184.195 -1.486 10 0 AAAEMN CNC(=O)c1c(O)[nH]c(=O)n1C 238331816 573280469 /nfs/dbraw/zinc/28/04/69/573280469.db2.gz FVPLHVLHYLFWHW-GSVOUGTGSA-N 0 1 171.156 -1.717 10 0 AAAEMN CNC(=O)c1c(O)n(C)c(=O)n1C 238331810 573280725 /nfs/dbraw/zinc/28/07/25/573280725.db2.gz SOJLAKATCSLRPN-SCSAIBSYSA-N 0 1 185.183 -1.375 10 0 AAAEMN COC[C@@H]1O[C@H](N)[C@@H](OC)[C@@H]1O 238334088 573287224 /nfs/dbraw/zinc/28/72/24/573287224.db2.gz SNFKMMGVNFZZNZ-VZFHVOOUSA-N 0 1 177.200 -1.308 10 0 AAAEMN COC(=O)[C@H]1CS(=O)(=O)C[C@@H]1N 238334758 573287938 /nfs/dbraw/zinc/28/79/38/573287938.db2.gz CDFPMQOYQIOTKW-WHFBIAKZSA-N 0 1 193.224 -1.469 10 0 AAAEMN CC(C)[C@@H](N[C@H]1CCNC1=O)C(N)=O 308541651 573288757 /nfs/dbraw/zinc/28/87/57/573288757.db2.gz UUNBMNDUJXJVNB-NKWVEPMBSA-N 0 1 199.254 -1.026 10 0 AAAEMN CC(C)[C@H](N[C@H]1CCNC1=O)C(N)=O 308541650 573289170 /nfs/dbraw/zinc/28/91/70/573289170.db2.gz UUNBMNDUJXJVNB-BQBZGAKWSA-N 0 1 199.254 -1.026 10 0 AAAEMN CC(C)[C@@H](N[C@@H]1CCNC1=O)C(N)=O 308541652 573291162 /nfs/dbraw/zinc/29/11/62/573291162.db2.gz UUNBMNDUJXJVNB-RNFRBKRXSA-N 0 1 199.254 -1.026 10 0 AAAEMN CCOC(=O)C(=O)NCNC 257998250 573293201 /nfs/dbraw/zinc/29/32/01/573293201.db2.gz PXAGXUGGZHLJQB-UHFFFAOYSA-N 0 1 160.173 -1.157 10 0 AAAEMN C[C@H](NC(=O)C[NH3+])[P@](=O)([O-])O 116584732 573297226 /nfs/dbraw/zinc/29/72/26/573297226.db2.gz ZGHINDLGSOPMOW-GSVOUGTGSA-N 0 1 182.116 -1.415 10 0 AAAEMN Cn1nnc(C[C@@H]2CNCCC2=O)n1 236129720 573300196 /nfs/dbraw/zinc/30/01/96/573300196.db2.gz DNUNMROLBGXEGS-ZCFIWIBFSA-N 0 1 195.226 -1.069 10 0 AAAEMN CN[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 238339038 573303793 /nfs/dbraw/zinc/30/37/93/573303793.db2.gz KBEWCIBJJLDCBC-BGPJRJDNSA-N 0 1 163.173 -2.355 10 0 AAAEMN CC[S@](=O)CCNCC(N)=O 217331637 573304110 /nfs/dbraw/zinc/30/41/10/573304110.db2.gz YBYUFVWFRSNANH-NSHDSACASA-N 0 1 178.257 -1.170 10 0 AAAEMN CC[S@@](=O)CCNCC(N)=O 217331636 573304776 /nfs/dbraw/zinc/30/47/76/573304776.db2.gz YBYUFVWFRSNANH-LLVKDONJSA-N 0 1 178.257 -1.170 10 0 AAAEMN Cn1nnc(C[C@H](O)c2nnc[nH]2)n1 236145563 573309133 /nfs/dbraw/zinc/30/91/33/573309133.db2.gz YPFZQWBBEZIYEW-BYPYZUCNSA-N 0 1 195.186 -1.396 10 0 AAAEMN CNC(O)=NC(=S)NCCO 238346879 573309332 /nfs/dbraw/zinc/30/93/32/573309332.db2.gz OVTABFQVMAIDKK-UHFFFAOYSA-N 0 1 177.229 -1.218 10 0 AAAEMN CN1C(=O)O[C@]2(NC(=O)NC2=O)C1=O 238350907 573315271 /nfs/dbraw/zinc/31/52/71/573315271.db2.gz XDKMWIAPEMAOEK-LURJTMIESA-N 0 1 199.122 -1.869 10 0 AAAEMN C[N@H+]1C[C@H]2C(=O)NC[C@@]2(C(=O)[O-])C1 238352507 573316733 /nfs/dbraw/zinc/31/67/33/573316733.db2.gz PYRLJIUGTXGSIZ-YLWLKBPMSA-N 0 1 184.195 -1.251 10 0 AAAEMN COC(=O)[C@@H]1COC(CN)=N1 238342019 573321565 /nfs/dbraw/zinc/32/15/65/573321565.db2.gz RDBKQYFFWRIRPM-BYPYZUCNSA-N 0 1 158.157 -1.085 10 0 AAAEMN CN1C(=O)N[C@]2(NC(=O)NC2=O)C1=O 238350672 573317951 /nfs/dbraw/zinc/31/79/51/573317951.db2.gz NACUSMUFRLZNIH-LURJTMIESA-N 0 1 198.138 -2.296 10 0 AAAEMN Cn1nnc(C[C@@H](N)C(N)=O)n1 236156049 573319396 /nfs/dbraw/zinc/31/93/96/573319396.db2.gz JYXPVQYYBRTFIC-GSVOUGTGSA-N 0 1 170.176 -2.435 10 0 AAAEMN CN1C(=O)O[C@@]2(NC(=O)NC2=O)C1=O 238350852 573319420 /nfs/dbraw/zinc/31/94/20/573319420.db2.gz XDKMWIAPEMAOEK-ZCFIWIBFSA-N 0 1 199.122 -1.869 10 0 AAAEMN O=C1NC(=O)[C@@H]2ON=C(CCO)C12 215154452 573322373 /nfs/dbraw/zinc/32/23/73/573322373.db2.gz HQPFUNHOVLOPHM-CRCLSJGQSA-N 0 1 184.151 -1.604 10 0 AAAEMN COC(=O)[C@@H]1CS(=O)(=O)C[C@H]1N 238342626 573327741 /nfs/dbraw/zinc/32/77/41/573327741.db2.gz CDFPMQOYQIOTKW-RFZPGFLSSA-N 0 1 193.224 -1.469 10 0 AAAEMN C[C@@H](CCO)[NH2+][C@@H](CN)C(=O)[O-] 132677335 573330593 /nfs/dbraw/zinc/33/05/93/573330593.db2.gz ARYYPUXNADXJCE-WDSKDSINSA-N 0 1 176.216 -1.241 10 0 AAAEMN Cn1nnc(Cn2ncnc2CN)n1 236167880 573332295 /nfs/dbraw/zinc/33/22/95/573332295.db2.gz XJIOYUIWQXNEMO-UHFFFAOYSA-N 0 1 194.202 -1.691 10 0 AAAEMN Cn1nnc(Cn2ccnc2CN)n1 236162411 573333116 /nfs/dbraw/zinc/33/31/16/573333116.db2.gz FVGOUSVACCBPSV-UHFFFAOYSA-N 0 1 193.214 -1.086 10 0 AAAEMN C[C@H](CCO)[NH2+][C@@H](CN)C(=O)[O-] 132677538 573333344 /nfs/dbraw/zinc/33/33/44/573333344.db2.gz ARYYPUXNADXJCE-RITPCOANSA-N 0 1 176.216 -1.241 10 0 AAAEMN CNC(=O)[C@@]1(N)CCOC1 82963288 573334930 /nfs/dbraw/zinc/33/49/30/573334930.db2.gz FHSJUXZPMSGANO-ZCFIWIBFSA-N 0 1 144.174 -1.150 10 0 AAAEMN CNC(=O)[C@]1(N)CCOC1 82963287 573335038 /nfs/dbraw/zinc/33/50/38/573335038.db2.gz FHSJUXZPMSGANO-LURJTMIESA-N 0 1 144.174 -1.150 10 0 AAAEMN NC(=O)CNC(=O)[C@]1(N)CCOC1 82963304 573336029 /nfs/dbraw/zinc/33/60/29/573336029.db2.gz FJNHFMAROPUFKC-ZETCQYMHSA-N 0 1 187.199 -2.294 10 0 AAAEMN C[C@@H](O)CNC(=O)[C@@]1(N)CCOC1 82963570 573336393 /nfs/dbraw/zinc/33/63/93/573336393.db2.gz TYVVVTFBMRHSJH-HTRCEHHLSA-N 0 1 188.227 -1.399 10 0 AAAEMN C[C@H](O)CNC(=O)[C@@]1(N)CCOC1 82963569 573336472 /nfs/dbraw/zinc/33/64/72/573336472.db2.gz TYVVVTFBMRHSJH-POYBYMJQSA-N 0 1 188.227 -1.399 10 0 AAAEMN C[C@H](O)CNC(=O)[C@]1(N)CCOC1 82963567 573339246 /nfs/dbraw/zinc/33/92/46/573339246.db2.gz TYVVVTFBMRHSJH-XPUUQOCRSA-N 0 1 188.227 -1.399 10 0 AAAEMN NC(=O)CNC(=O)[C@@]1(N)CCOC1 82963305 573339333 /nfs/dbraw/zinc/33/93/33/573339333.db2.gz FJNHFMAROPUFKC-SSDOTTSWSA-N 0 1 187.199 -2.294 10 0 AAAEMN CN1CC(N)=C(C(N)=O)C1 107075062 573340435 /nfs/dbraw/zinc/34/04/35/573340435.db2.gz VJRJJHPGHOJODS-UHFFFAOYSA-N 0 1 141.174 -1.370 10 0 AAAEMN NC(=O)[C@@H]1C=C[C@@H](C(N)=O)N1 214708904 573341330 /nfs/dbraw/zinc/34/13/30/573341330.db2.gz NZTSDWJBESPHHV-IMJSIDKUSA-N 0 1 155.157 -2.146 10 0 AAAEMN Nc1n[nH]c([C@]2(N)CCOC2)n1 82964958 573342867 /nfs/dbraw/zinc/34/28/67/573342867.db2.gz PUUQBAIUZHFTMP-LURJTMIESA-N 0 1 169.188 -1.039 10 0 AAAEMN NC[C@@H]([NH2+]C12CCN(CC1)C2)C(=O)[O-] 715777755 573343010 /nfs/dbraw/zinc/34/30/10/573343010.db2.gz OLXHFVSWBPTSBW-SSDOTTSWSA-N 0 1 199.254 -1.164 10 0 AAAEMN Cn1nc(CN)oc1=O 107114783 573343893 /nfs/dbraw/zinc/34/38/93/573343893.db2.gz AODBYENCKNBSTN-UHFFFAOYSA-N 0 1 129.119 -1.168 10 0 AAAEMN N[C@@]1(C(=O)Nc2ncc[nH]2)CCOC1 82986173 573344323 /nfs/dbraw/zinc/34/43/23/573344323.db2.gz VLHCSWXFBWMDKU-QMMMGPOBSA-N 0 1 196.210 -1.112 10 0 AAAEMN CN1CCN(N)C[C@@H]1CO 107116522 573348873 /nfs/dbraw/zinc/34/88/73/573348873.db2.gz FHPWYGFZHAQZFG-ZCFIWIBFSA-N 0 1 145.206 -1.532 10 0 AAAEMN CN(C(CO)CO)[C@H]1CC[N@@H+](C)C1 258637204 573354335 /nfs/dbraw/zinc/35/43/35/573354335.db2.gz FKIWWSITUOQJLA-QMMMGPOBSA-N 0 1 188.271 -1.025 10 0 AAAEMN CN(C(CO)CO)[C@@H]1CC[N@@H+](C)C1 258637202 573354946 /nfs/dbraw/zinc/35/49/46/573354946.db2.gz FKIWWSITUOQJLA-MRVPVSSYSA-N 0 1 188.271 -1.025 10 0 AAAEMN COC(=O)[C@H]1COC[C@H](N)C1=O 107124161 573360074 /nfs/dbraw/zinc/36/00/74/573360074.db2.gz JTZOJAVCZNNVDJ-WHFBIAKZSA-N 0 1 173.168 -1.298 10 0 AAAEMN CS(=O)(=O)[C@H]1[C@@H](O)[C@H]2O[C@H]2[C@H]1N 238380043 573364508 /nfs/dbraw/zinc/36/45/08/573364508.db2.gz FDONBARVVSFCNS-FPRJBGLDSA-N 0 1 193.224 -2.131 10 0 AAAEMN C[C@@H](C[N@H+]1C[C@H](O)[C@H](O)C1)C(=O)[O-] 86331218 573365240 /nfs/dbraw/zinc/36/52/40/573365240.db2.gz ANGMRJRZKDZRQC-LYFYHCNISA-N 0 1 189.211 -1.256 10 0 AAAEMN C[C@H](C[N@H+]1C[C@H](O)[C@H](O)C1)C(=O)[O-] 86331221 573367126 /nfs/dbraw/zinc/36/71/26/573367126.db2.gz ANGMRJRZKDZRQC-QYNIQEEDSA-N 0 1 189.211 -1.256 10 0 AAAEMN CC[C@@H](N[C@@H]1CCNC1=O)C(N)=O 308373950 573367429 /nfs/dbraw/zinc/36/74/29/573367429.db2.gz RFWWIRVFEYZPPF-PHDIDXHHSA-N 0 1 185.227 -1.272 10 0 AAAEMN C[C@H](CC(=O)[O-])[N@H+]1C[C@H](O)[C@H](O)C1 86331825 573367586 /nfs/dbraw/zinc/36/75/86/573367586.db2.gz RXJQNOBBXOOXHL-QYNIQEEDSA-N 0 1 189.211 -1.113 10 0 AAAEMN CC(=O)NCCN1C[C@H](O)[C@H](O)C1 86331643 573367997 /nfs/dbraw/zinc/36/79/97/573367997.db2.gz NVNKFKKAEFDGDT-OCAPTIKFSA-N 0 1 188.227 -1.840 10 0 AAAEMN C[C@H](O)[C@H](O)CNC[C@@H]([NH3+])C(=O)[O-] 717378859 573369093 /nfs/dbraw/zinc/36/90/93/573369093.db2.gz HYXIYVOZJZXDCE-KVQBGUIXSA-N 0 1 192.215 -2.270 10 0 AAAEMN CC[C@H](N[C@H]1CCNC1=O)C(N)=O 308373954 573372079 /nfs/dbraw/zinc/37/20/79/573372079.db2.gz RFWWIRVFEYZPPF-WDSKDSINSA-N 0 1 185.227 -1.272 10 0 AAAEMN CNC(=O)[C@@H](NCC(N)=O)C(C)C 308376174 573376720 /nfs/dbraw/zinc/37/67/20/573376720.db2.gz SIHBDLHGGGLFQC-ZETCQYMHSA-N 0 1 187.243 -1.168 10 0 AAAEMN CNC(=O)[C@H](NCC(N)=O)C(C)C 308376173 573376786 /nfs/dbraw/zinc/37/67/86/573376786.db2.gz SIHBDLHGGGLFQC-SSDOTTSWSA-N 0 1 187.243 -1.168 10 0 AAAEMN N[C@H](CO)c1cncnn1 107156523 573377652 /nfs/dbraw/zinc/37/76/52/573377652.db2.gz ILSVJIBTESTLLJ-SCSAIBSYSA-N 0 1 140.146 -1.136 10 0 AAAEMN CC(=O)N[C@H](C)[C@@](C)(N)C(N)=O 238372406 573378378 /nfs/dbraw/zinc/37/83/78/573378378.db2.gz PXQARQLYSSMIOO-CLZZGJSISA-N 0 1 173.216 -1.286 10 0 AAAEMN [NH3+][C@H](C(=O)[O-])c1cncnn1 107158011 573385207 /nfs/dbraw/zinc/38/52/07/573385207.db2.gz NKPWAMXZJHRWMM-BYPYZUCNSA-N 0 1 154.129 -1.044 10 0 AAAEMN COC[C@@H](N)C(=O)N[C@@H](C)CCO 133274272 573392083 /nfs/dbraw/zinc/39/20/83/573392083.db2.gz JQORFENVGXIJFI-NKWVEPMBSA-N 0 1 190.243 -1.153 10 0 AAAEMN C[C@@H]([NH3+])c1nnc(N)[n-]c1=O 238381821 573409724 /nfs/dbraw/zinc/40/97/24/573409724.db2.gz DPPIRUAFGBFZTF-UWTATZPHSA-N 0 1 155.161 -1.233 10 0 AAAEMN NC(=O)[C@H](N)Cc1ncccn1 83144816 573422485 /nfs/dbraw/zinc/42/24/85/573422485.db2.gz ZFIGKJGWNPELDS-RXMQYKEDSA-N 0 1 166.184 -1.168 10 0 AAAEMN NC(=O)CN1CC[C@H](C(N)=O)C1 144210792 573433646 /nfs/dbraw/zinc/43/36/46/573433646.db2.gz ATDMWVNLFDVELW-YFKPBYRVSA-N 0 1 171.200 -1.721 10 0 AAAEMN NC(=O)[C@H](N)CN1C[C@H](F)[C@H](F)C1 714693618 573432181 /nfs/dbraw/zinc/43/21/81/573432181.db2.gz BHZNESZTSWTOHR-NGJCXOISSA-N 0 1 193.197 -1.209 10 0 AAAEMN O=CNCC(=O)N1CCNCC1 83146264 573435065 /nfs/dbraw/zinc/43/50/65/573435065.db2.gz HMTRHZYZMLKDSV-UHFFFAOYSA-N 0 1 171.200 -1.836 10 0 AAAEMN C[NH+](C)[C@@H]1C(=O)N[C@H]1C(=O)[O-] 210182442 573436112 /nfs/dbraw/zinc/43/61/12/573436112.db2.gz RKGGJGIVVYNZPW-DMTCNVIQSA-N 0 1 158.157 -1.500 10 0 AAAEMN CC(=O)NC[C@H]1[C@@H](O)[C@@H](O)CN1C 118905282 573439760 /nfs/dbraw/zinc/43/97/60/573439760.db2.gz UQRZFWMDDMMHBZ-BIIVOSGPSA-N 0 1 188.227 -1.842 10 0 AAAEMN C[NH+](C)[C@@H]1C(=O)N[C@@H]1C(=O)[O-] 210182478 573440984 /nfs/dbraw/zinc/44/09/84/573440984.db2.gz RKGGJGIVVYNZPW-IMJSIDKUSA-N 0 1 158.157 -1.500 10 0 AAAEMN C[C@@H]1CNCCN1C(=O)C(=O)N(C)C 238396614 573441489 /nfs/dbraw/zinc/44/14/89/573441489.db2.gz XKEFYXQJYJAXGL-SSDOTTSWSA-N 0 1 199.254 -1.105 10 0 AAAEMN C[C@@H]1CNCCN1C(=O)[C@H](O)CO 238397025 573442936 /nfs/dbraw/zinc/44/29/36/573442936.db2.gz ZUPXBMWINGHSTI-RNFRBKRXSA-N 0 1 188.227 -1.840 10 0 AAAEMN C[C@@H]1CNCCN1C(=O)[C@@H](O)CO 238396997 573443685 /nfs/dbraw/zinc/44/36/85/573443685.db2.gz ZUPXBMWINGHSTI-RQJHMYQMSA-N 0 1 188.227 -1.840 10 0 AAAEMN C[C@@H]1CNCCN1C(=O)CO 238396932 573444590 /nfs/dbraw/zinc/44/45/90/573444590.db2.gz NTSJZAKMORLTMU-ZCFIWIBFSA-N 0 1 158.201 -1.201 10 0 AAAEMN CN1CC[C@H](O)[C@@H]1C(N)=O 107260206 573452727 /nfs/dbraw/zinc/45/27/27/573452727.db2.gz MNAWPRGRINSRLI-CRCLSJGQSA-N 0 1 144.174 -1.463 10 0 AAAEMN COC[C@@H](NCc1cnc[nH]1)C(N)=O 308588176 573448880 /nfs/dbraw/zinc/44/88/80/573448880.db2.gz JFKAIWLIIFXDHU-SSDOTTSWSA-N 0 1 198.226 -1.000 10 0 AAAEMN N[C@@H](CO)C(=O)N1CCOCC1 142517178 573449382 /nfs/dbraw/zinc/44/93/82/573449382.db2.gz ZCRBYTOLYFSJCS-LURJTMIESA-N 0 1 174.200 -1.835 10 0 AAAEMN COC[C@H](NCc1cnc[nH]1)C(N)=O 308588177 573450533 /nfs/dbraw/zinc/45/05/33/573450533.db2.gz JFKAIWLIIFXDHU-ZETCQYMHSA-N 0 1 198.226 -1.000 10 0 AAAEMN C[N@H+]1CC[C@H](O)[C@@H]1C(N)=O 107260206 573452722 /nfs/dbraw/zinc/45/27/22/573452722.db2.gz MNAWPRGRINSRLI-CRCLSJGQSA-N 0 1 144.174 -1.463 10 0 AAAEMN C[C@@H](NC(=O)C=CC[NH3+])c1nn[n-]n1 308590831 573454894 /nfs/dbraw/zinc/45/48/94/573454894.db2.gz OSJWNRSVOVHCFX-RLUJCOFPSA-N 0 1 196.214 -1.108 10 0 AAAEMN C[C@@H](NC(=O)/C=C\C[NH3+])c1nn[n-]n1 308590831 573454898 /nfs/dbraw/zinc/45/48/98/573454898.db2.gz OSJWNRSVOVHCFX-RLUJCOFPSA-N 0 1 196.214 -1.108 10 0 AAAEMN COC(=O)Cn1ncc(=O)[nH]c1=O 238404768 573462052 /nfs/dbraw/zinc/46/20/52/573462052.db2.gz DDWNVCKBNSQAJY-UHFFFAOYSA-N 0 1 185.139 -1.895 10 0 AAAEMN CC(=O)N[C@@H]1NC[C@@H](C)[C@@H](O)[C@@H]1O 238404931 573464392 /nfs/dbraw/zinc/46/43/92/573464392.db2.gz NLIDNYAYVSFNKD-GVYWOMJSSA-N 0 1 188.227 -1.590 10 0 AAAEMN CNC(=O)[C@H](C)NC(C)(C)C(N)=O 40675115 573465624 /nfs/dbraw/zinc/46/56/24/573465624.db2.gz KYSNVHRHAGTOPD-YFKPBYRVSA-N 0 1 187.243 -1.026 10 0 AAAEMN CNC(=O)CNC(C)(C)C(N)=O 40675159 573466147 /nfs/dbraw/zinc/46/61/47/573466147.db2.gz RDHYCSAPMLJKCN-UHFFFAOYSA-N 0 1 173.216 -1.414 10 0 AAAEMN CNC(=O)[C@@H](C)NC(C)(C)C(N)=O 40675116 573466178 /nfs/dbraw/zinc/46/61/78/573466178.db2.gz KYSNVHRHAGTOPD-RXMQYKEDSA-N 0 1 187.243 -1.026 10 0 AAAEMN C[NH+](C)CCNC(=O)[C@H](N)C(=O)[O-] 258663343 573471597 /nfs/dbraw/zinc/47/15/97/573471597.db2.gz GWORXVIZWLUYRL-YFKPBYRVSA-N 0 1 189.215 -1.924 10 0 AAAEMN O=C([O-])[C@H]1C[NH2+]CNC1=O 504235445 573478359 /nfs/dbraw/zinc/47/83/59/573478359.db2.gz LMPLIQBOMXQFLR-VKHMYHEASA-N 0 1 144.130 -1.636 10 0 AAAEMN O=C([O-])[C@@H]1C[NH2+]CNC1=O 504235444 573478576 /nfs/dbraw/zinc/47/85/76/573478576.db2.gz LMPLIQBOMXQFLR-GSVOUGTGSA-N 0 1 144.130 -1.636 10 0 AAAEMN CS(=O)(=O)CC(=O)NCN 258039302 573488223 /nfs/dbraw/zinc/48/82/23/573488223.db2.gz SWMYIYCSMZDGEQ-UHFFFAOYSA-N 0 1 166.202 -1.937 10 0 AAAEMN COCCN[C@H](CO)C(N)=O 130208975 573488532 /nfs/dbraw/zinc/48/85/32/573488532.db2.gz XDJRTRWERXRRKC-RXMQYKEDSA-N 0 1 162.189 -1.931 10 0 AAAEMN COC1(N)CNC1 257821480 573497343 /nfs/dbraw/zinc/49/73/43/573497343.db2.gz DXLBLZHZAAAEJL-UHFFFAOYSA-N 0 1 102.137 -1.109 10 0 AAAEMN Cn1cnc2c1[C@@H](CO)N[C@@H](CO)C2 258044765 573497961 /nfs/dbraw/zinc/49/79/61/573497961.db2.gz JMSVZKKHECUTDC-HTRCEHHLSA-N 0 1 197.238 -1.040 10 0 AAAEMN Cn1cnc2c1[C@H](CO)N[C@H](CO)C2 258044771 573498340 /nfs/dbraw/zinc/49/83/40/573498340.db2.gz JMSVZKKHECUTDC-XPUUQOCRSA-N 0 1 197.238 -1.040 10 0 AAAEMN Cn1cnc2c1[C@H](CO)N[C@@H](CO)C2 258044769 573498943 /nfs/dbraw/zinc/49/89/43/573498943.db2.gz JMSVZKKHECUTDC-SVRRBLITSA-N 0 1 197.238 -1.040 10 0 AAAEMN NC(=O)CNCCn1ccccc1=O 126319624 573501875 /nfs/dbraw/zinc/50/18/75/573501875.db2.gz LQVZCNYFTJSETM-UHFFFAOYSA-N 0 1 195.222 -1.077 10 0 AAAEMN CN1C(=O)C[C@H](NC/C=C\CO)C1=O 717458146 573504113 /nfs/dbraw/zinc/50/41/13/573504113.db2.gz DUFWJIBPQGECMX-XDVGHUOJSA-N 0 1 198.222 -1.118 10 0 AAAEMN NCN[C@@H]1CCS(=O)(=O)C1 258715611 573504156 /nfs/dbraw/zinc/50/41/56/573504156.db2.gz SWKNSJSNLUPXIG-RXMQYKEDSA-N 0 1 164.230 -1.321 10 0 AAAEMN NCN[C@H]1CCS(=O)(=O)C1 258715614 573505708 /nfs/dbraw/zinc/50/57/08/573505708.db2.gz SWKNSJSNLUPXIG-YFKPBYRVSA-N 0 1 164.230 -1.321 10 0 AAAEMN [NH3+]Cc1c[n-][nH]c1=O 107323507 573507044 /nfs/dbraw/zinc/50/70/44/573507044.db2.gz BMVOQJLCNWXGGS-VKHMYHEASA-N 0 1 113.120 -1.323 10 0 AAAEMN Cn1nc(N)nc1CN 107323779 573509459 /nfs/dbraw/zinc/50/94/59/573509459.db2.gz RUSPHADAFLPKLD-UHFFFAOYSA-N 0 1 127.151 -1.144 10 0 AAAEMN CN1CCOC[C@H]1[C@H](N)C(N)=O 215231621 573516391 /nfs/dbraw/zinc/51/63/91/573516391.db2.gz URONSXOBQJHHPF-WDSKDSINSA-N 0 1 173.216 -1.870 10 0 AAAEMN COCCCNC(=O)[C@@H](N)CO 258735220 573521282 /nfs/dbraw/zinc/52/12/82/573521282.db2.gz MXMZCJNSLVKEPY-LURJTMIESA-N 0 1 176.216 -1.541 10 0 AAAEMN C[C@@H](N)CN=C1NC(N)=NC(=O)C1=O 238424397 573521292 /nfs/dbraw/zinc/52/12/92/573521292.db2.gz NAEKOZRXFIJIGT-GSVOUGTGSA-N 0 1 197.198 -2.254 10 0 AAAEMN C[C@H](C[NH+](C)C)N[C@H]1CC(=O)NC1=O 130404467 573530792 /nfs/dbraw/zinc/53/07/92/573530792.db2.gz XGAKVNCKWFJMTL-RQJHMYQMSA-N 0 1 199.254 -1.059 10 0 AAAEMN NC(=O)CNC/C=C\CO 717469640 573535321 /nfs/dbraw/zinc/53/53/21/573535321.db2.gz ZTAHYGMCSGOLTN-UPHRSURJSA-N 0 1 144.174 -1.390 10 0 AAAEMN CN1C[C@H]([NH3+])COC[C@@H](C(=O)[O-])C1 257829669 573539719 /nfs/dbraw/zinc/53/97/19/573539719.db2.gz ISRBTSHPUYFLIJ-BQBZGAKWSA-N 0 1 188.227 -1.024 10 0 AAAEMN C[N@H+]1C[C@@H](N)COC[C@H](C(=O)[O-])C1 257829671 573539045 /nfs/dbraw/zinc/53/90/45/573539045.db2.gz ISRBTSHPUYFLIJ-RNFRBKRXSA-N 0 1 188.227 -1.024 10 0 AAAEMN CN1C[C@@H]([NH3+])COC[C@H](C(=O)[O-])C1 257829671 573539049 /nfs/dbraw/zinc/53/90/49/573539049.db2.gz ISRBTSHPUYFLIJ-RNFRBKRXSA-N 0 1 188.227 -1.024 10 0 AAAEMN NC(=O)CNC/C=C/CO 717469639 573539189 /nfs/dbraw/zinc/53/91/89/573539189.db2.gz ZTAHYGMCSGOLTN-OWOJBTEDSA-N 0 1 144.174 -1.390 10 0 AAAEMN C[N@H+]1C[C@H](N)COC[C@@H](C(=O)[O-])C1 257829669 573539714 /nfs/dbraw/zinc/53/97/14/573539714.db2.gz ISRBTSHPUYFLIJ-BQBZGAKWSA-N 0 1 188.227 -1.024 10 0 AAAEMN C[C@@]([NH3+])(CO)C[C@H](N)C(=O)[O-] 238435192 573540915 /nfs/dbraw/zinc/54/09/15/573540915.db2.gz PRRBQQHWQSBJPM-NJGYIYPDSA-N 0 1 162.189 -1.502 10 0 AAAEMN CN1CCN(CNN)CC1 258764179 573543437 /nfs/dbraw/zinc/54/34/37/573543437.db2.gz YBSHDDYJEFJQML-UHFFFAOYSA-N 0 1 144.222 -1.345 10 0 AAAEMN Cc1nnc(C(=O)NOCC(N)=O)[nH]1 126502527 573547487 /nfs/dbraw/zinc/54/74/87/573547487.db2.gz QSECXFSITILSCD-UHFFFAOYSA-N 0 1 199.170 -1.740 10 0 AAAEMN NC(=O)[C@H](N)CNC1COC1 236308601 573548541 /nfs/dbraw/zinc/54/85/41/573548541.db2.gz UTZRFYHWDGAJNU-RXMQYKEDSA-N 0 1 159.189 -2.213 10 0 AAAEMN NCC(=O)[C@@H]1COCCO1 83553817 573549060 /nfs/dbraw/zinc/54/90/60/573549060.db2.gz WKTIROBFSWETNO-LURJTMIESA-N 0 1 145.158 -1.070 10 0 AAAEMN COC(=O)[C@@](C)(O)CNCC(N)=O 130355710 573551689 /nfs/dbraw/zinc/55/16/89/573551689.db2.gz RDYUQNYRLBRRGZ-ZETCQYMHSA-N 0 1 190.199 -2.015 10 0 AAAEMN COC[C@@H](N)C(=O)NC1(CO)CC1 126518956 573551859 /nfs/dbraw/zinc/55/18/59/573551859.db2.gz AMTJSUXJCOICHD-ZCFIWIBFSA-N 0 1 188.227 -1.399 10 0 AAAEMN CN1CC[C@H](NC(=O)C(N)=O)C1 258775766 573551875 /nfs/dbraw/zinc/55/18/75/573551875.db2.gz OOPYIUNBIWNNAO-YFKPBYRVSA-N 0 1 171.200 -1.708 10 0 AAAEMN O=C([O-])[C@H]1CCC[N@@H+]1C[C@@H](O)CO 115401525 573552440 /nfs/dbraw/zinc/55/24/40/573552440.db2.gz FUYSUYXBRXTKFE-RNFRBKRXSA-N 0 1 189.211 -1.111 10 0 AAAEMN COC(=O)[C@](C)(O)CNCC(N)=O 130355534 573552840 /nfs/dbraw/zinc/55/28/40/573552840.db2.gz RDYUQNYRLBRRGZ-SSDOTTSWSA-N 0 1 190.199 -2.015 10 0 AAAEMN Nc1nc2c(c(=O)[n-]1)=N[C@H](C[NH3+])CN=2 211906074 573554073 /nfs/dbraw/zinc/55/40/73/573554073.db2.gz SQDMFRPFBRBOGI-GSVOUGTGSA-N 0 1 194.198 -3.068 10 0 AAAEMN [NH3+]C[C@@H]1O[C@H](c2cnc[nH]2)[C@@H](O)[C@@H]1O 223131821 573554179 /nfs/dbraw/zinc/55/41/79/573554179.db2.gz YEUQNCWQPZYJKF-FKSUSPILSA-N 0 1 199.210 -1.470 10 0 AAAEMN COC[C@H](N)C(=O)NC1(CO)CC1 126518766 573554192 /nfs/dbraw/zinc/55/41/92/573554192.db2.gz AMTJSUXJCOICHD-LURJTMIESA-N 0 1 188.227 -1.399 10 0 AAAEMN CN1CC[C@@H](NC(=O)C(N)=O)C1 258775764 573556624 /nfs/dbraw/zinc/55/66/24/573556624.db2.gz OOPYIUNBIWNNAO-RXMQYKEDSA-N 0 1 171.200 -1.708 10 0 AAAEMN C[C@@H]1CC(=O)NC[C@]1(N)C(N)=O 215269938 573557404 /nfs/dbraw/zinc/55/74/04/573557404.db2.gz MYHOIHPIFQKFQK-CLZZGJSISA-N 0 1 171.200 -1.675 10 0 AAAEMN C[C@H]1CC(=O)NC[C@]1(N)C(N)=O 215269980 573557647 /nfs/dbraw/zinc/55/76/47/573557647.db2.gz MYHOIHPIFQKFQK-MHTLYPKNSA-N 0 1 171.200 -1.675 10 0 AAAEMN NC(=O)[C@H](N)[C@@H]1CSCCO1 215266684 573557765 /nfs/dbraw/zinc/55/77/65/573557765.db2.gz ZBIHBKBDCFMSFX-CRCLSJGQSA-N 0 1 176.241 -1.069 10 0 AAAEMN C[C@H]1CC(=O)NC[C@@]1(N)C(N)=O 215270079 573557926 /nfs/dbraw/zinc/55/79/26/573557926.db2.gz MYHOIHPIFQKFQK-FFWSUHOLSA-N 0 1 171.200 -1.675 10 0 AAAEMN Nc1nc2c(c(=O)[n-]1)=N[C@@H](C[NH3+])CN=2 211906011 573557987 /nfs/dbraw/zinc/55/79/87/573557987.db2.gz SQDMFRPFBRBOGI-VKHMYHEASA-N 0 1 194.198 -3.068 10 0 AAAEMN NC(=O)[C@@H](N)[C@H]1CSCCO1 215266548 573558791 /nfs/dbraw/zinc/55/87/91/573558791.db2.gz ZBIHBKBDCFMSFX-UHNVWZDZSA-N 0 1 176.241 -1.069 10 0 AAAEMN NC(=O)[C@H](N)[C@H]1CSCCO1 215266636 573559019 /nfs/dbraw/zinc/55/90/19/573559019.db2.gz ZBIHBKBDCFMSFX-RFZPGFLSSA-N 0 1 176.241 -1.069 10 0 AAAEMN COC(=O)[C@H]([NH3+])[C@H](O)C(=O)[O-] 145123151 573559106 /nfs/dbraw/zinc/55/91/06/573559106.db2.gz SWZOOWZMOTUFOL-GBXIJSLDSA-N 0 1 163.129 -2.068 10 0 AAAEMN COC(=O)[C@@H]([NH3+])[C@H](O)C(=O)[O-] 145122959 573562787 /nfs/dbraw/zinc/56/27/87/573562787.db2.gz SWZOOWZMOTUFOL-HRFVKAFMSA-N 0 1 163.129 -2.068 10 0 AAAEMN N[C@H]1CN(C[C@H](O)C(F)F)C1=O 236332728 573563927 /nfs/dbraw/zinc/56/39/27/573563927.db2.gz JYQGHWGAQHBJJT-IMJSIDKUSA-N 0 1 180.154 -1.218 10 0 AAAEMN N[C@H]1CN(CCCCO)C1=O 236332639 573564271 /nfs/dbraw/zinc/56/42/71/573564271.db2.gz XDXKCUCXQZZJCD-LURJTMIESA-N 0 1 158.201 -1.072 10 0 AAAEMN N[C@H]1CN(C[C@@H](O)C(F)F)C1=O 236332709 573564327 /nfs/dbraw/zinc/56/43/27/573564327.db2.gz JYQGHWGAQHBJJT-IUYQGCFVSA-N 0 1 180.154 -1.218 10 0 AAAEMN Cn1c(CN)ncc(N)c1=O 211923282 573574022 /nfs/dbraw/zinc/57/40/22/573574022.db2.gz KEXSHKBEGWVPMC-UHFFFAOYSA-N 0 1 154.173 -1.179 10 0 AAAEMN NC(=O)[C@H]1C[C@H](O)CN1CCCO 308401432 573579200 /nfs/dbraw/zinc/57/92/00/573579200.db2.gz IPSYAVBRPDKOMO-NKWVEPMBSA-N 0 1 188.227 -1.711 10 0 AAAEMN NC(=O)[C@@H]1C[C@@H](O)CN1CCCO 308401438 573580065 /nfs/dbraw/zinc/58/00/65/573580065.db2.gz IPSYAVBRPDKOMO-RQJHMYQMSA-N 0 1 188.227 -1.711 10 0 AAAEMN NC(=O)[C@H]1C[C@@H](O)CN1CCCO 308401435 573580481 /nfs/dbraw/zinc/58/04/81/573580481.db2.gz IPSYAVBRPDKOMO-RNFRBKRXSA-N 0 1 188.227 -1.711 10 0 AAAEMN C[C@@H]1[C@@H](N)C(=O)N1C1NNNN1 238441507 573581644 /nfs/dbraw/zinc/58/16/44/573581644.db2.gz JKCSDVVUCLLQDA-PWNYCUMCSA-N 0 1 172.192 -3.055 10 0 AAAEMN COC(=O)N1CC[C@@](N)(C(N)=O)C1 215283756 573588645 /nfs/dbraw/zinc/58/86/45/573588645.db2.gz AFELUAOLGSUJTJ-ZETCQYMHSA-N 0 1 187.199 -1.359 10 0 AAAEMN CCN(C)C(=O)[C@@H](N)CO 258811290 573589750 /nfs/dbraw/zinc/58/97/50/573589750.db2.gz ATMOAZNNYMKSJH-YFKPBYRVSA-N 0 1 146.190 -1.216 10 0 AAAEMN O=C1C[C@@H](NC(CO)CO)C(=O)N1 83694072 573591501 /nfs/dbraw/zinc/59/15/01/573591501.db2.gz WLYQCLSLZDENAT-RXMQYKEDSA-N 0 1 188.183 -2.656 10 0 AAAEMN C[C@H](O)[C@H]1CC(=O)NCCN1 144497654 573593822 /nfs/dbraw/zinc/59/38/22/573593822.db2.gz VDYWXWDSBMGMJO-NTSWFWBYSA-N 0 1 158.201 -1.155 10 0 AAAEMN OCC(CO)NC1COC1 83694468 573593633 /nfs/dbraw/zinc/59/36/33/573593633.db2.gz XOLFIKDHKDWXAS-UHFFFAOYSA-N 0 1 147.174 -1.672 10 0 AAAEMN C[C@@H]1C[C@H](O)[C@@H](CN)S1(=O)=O 238455891 573596394 /nfs/dbraw/zinc/59/63/94/573596394.db2.gz OGQYWRYSYJJFBE-NGJCXOISSA-N 0 1 179.241 -1.118 10 0 AAAEMN C[C@H]1CN(C(=O)CO)CCN1 238457282 573597645 /nfs/dbraw/zinc/59/76/45/573597645.db2.gz AAPRHQHAMOHORY-LURJTMIESA-N 0 1 158.201 -1.201 10 0 AAAEMN C[C@H]1CN(C(=O)C(=O)N(C)C)CCN1 238456686 573597660 /nfs/dbraw/zinc/59/76/60/573597660.db2.gz CUGDSNHHSDFQCH-ZETCQYMHSA-N 0 1 199.254 -1.105 10 0 AAAEMN C[C@H](C(N)=O)N(C)C(=O)C1(N)CC1 308647575 573603818 /nfs/dbraw/zinc/60/38/18/573603818.db2.gz ILCGZKDPAFHRTH-RXMQYKEDSA-N 0 1 185.227 -1.190 10 0 AAAEMN N[C@@H](C(=O)NCCO)[C@H]1CCCO1 308648144 573604145 /nfs/dbraw/zinc/60/41/45/573604145.db2.gz IVJMGYSRIGCCRZ-RNFRBKRXSA-N 0 1 188.227 -1.399 10 0 AAAEMN N[C@H](C(=O)NCCO)[C@@H]1CCCO1 308648142 573604404 /nfs/dbraw/zinc/60/44/04/573604404.db2.gz IVJMGYSRIGCCRZ-BQBZGAKWSA-N 0 1 188.227 -1.399 10 0 AAAEMN C[C@@H](C(N)=O)N1CC[C@@H](O)C1 78746939 573604679 /nfs/dbraw/zinc/60/46/79/573604679.db2.gz IMKUKYVTCFEWFM-NTSWFWBYSA-N 0 1 158.201 -1.073 10 0 AAAEMN N[C@@H](C(=O)NCCO)[C@@H]1CCCO1 308648143 573606039 /nfs/dbraw/zinc/60/60/39/573606039.db2.gz IVJMGYSRIGCCRZ-NKWVEPMBSA-N 0 1 188.227 -1.399 10 0 AAAEMN C[C@H]1[C@@H](N)C(=O)N1C1NNNN1 238446298 573606083 /nfs/dbraw/zinc/60/60/83/573606083.db2.gz JKCSDVVUCLLQDA-STHAYSLISA-N 0 1 172.192 -3.055 10 0 AAAEMN OC[C@@H]1Cc2nc[nH]c2[C@H](CO)N1 259528038 573608633 /nfs/dbraw/zinc/60/86/33/573608633.db2.gz AXILUMDGUSMUHS-FSPLSTOPSA-N 0 1 183.211 -1.050 10 0 AAAEMN C[C@](O)(CO)C[C@@H](N)C(N)=O 238448215 573608638 /nfs/dbraw/zinc/60/86/38/573608638.db2.gz RYDOXFQUZQUBNF-INEUFUBQSA-N 0 1 162.189 -2.068 10 0 AAAEMN C[C@](O)(CO)C[C@H](N)C(N)=O 238448297 573608029 /nfs/dbraw/zinc/60/80/29/573608029.db2.gz RYDOXFQUZQUBNF-UJURSFKZSA-N 0 1 162.189 -2.068 10 0 AAAEMN OC[C@H]1N[C@@H](CO)Cc2nc[nH]c21 259528046 573609008 /nfs/dbraw/zinc/60/90/08/573609008.db2.gz AXILUMDGUSMUHS-IYSWYEEDSA-N 0 1 183.211 -1.050 10 0 AAAEMN O=C1CNC(=O)N1C[C@H]1COCCN1 236416082 573610704 /nfs/dbraw/zinc/61/07/04/573610704.db2.gz VXZBVIMQYGFFFT-LURJTMIESA-N 0 1 199.210 -1.473 10 0 AAAEMN O=C1CNC(=O)N1C[C@@H]1COCCN1 236416044 573612710 /nfs/dbraw/zinc/61/27/10/573612710.db2.gz VXZBVIMQYGFFFT-ZCFIWIBFSA-N 0 1 199.210 -1.473 10 0 AAAEMN NC(=O)CN1CCCNCC1=O 83747622 573619052 /nfs/dbraw/zinc/61/90/52/573619052.db2.gz NFFHSYFXDHIVOR-UHFFFAOYSA-N 0 1 171.200 -1.706 10 0 AAAEMN O=C1CNCCCN1CCO 83747614 573617958 /nfs/dbraw/zinc/61/79/58/573617958.db2.gz PXJAAWATSJAABP-UHFFFAOYSA-N 0 1 158.201 -1.199 10 0 AAAEMN CN(C)C(=O)CN1CCCNCC1=O 83747602 573618048 /nfs/dbraw/zinc/61/80/48/573618048.db2.gz HYSAPKXPAWFQPR-UHFFFAOYSA-N 0 1 199.254 -1.104 10 0 AAAEMN Cn1ccc(-n2nnnc2CN)n1 86782261 573618799 /nfs/dbraw/zinc/61/87/99/573618799.db2.gz MOPOIMPDLYMPCA-UHFFFAOYSA-N 0 1 179.187 -1.146 10 0 AAAEMN CNC(=O)CN1CCCNCC1=O 83747616 573619076 /nfs/dbraw/zinc/61/90/76/573619076.db2.gz FUXIOZUZSXFXFL-UHFFFAOYSA-N 0 1 185.227 -1.446 10 0 AAAEMN CCNC(=O)CN1CCCNCC1=O 83747585 573619335 /nfs/dbraw/zinc/61/93/35/573619335.db2.gz DPYKZFFIECVUQL-UHFFFAOYSA-N 0 1 199.254 -1.056 10 0 AAAEMN N#CN1CCN(C[C@@H](N)C(N)=O)CC1 215307688 573626841 /nfs/dbraw/zinc/62/68/41/573626841.db2.gz OZBAWFOHTYPCFX-SSDOTTSWSA-N 0 1 197.242 -2.102 10 0 AAAEMN NC(=O)[C@@H](N)CN1CCOC(=O)C1 215307323 573627768 /nfs/dbraw/zinc/62/77/68/573627768.db2.gz RQEAJASBGYBDJI-YFKPBYRVSA-N 0 1 187.199 -2.342 10 0 AAAEMN CC(=O)N1C[C@H](C)[C@H](O)[C@@H](O)[C@@H]1N 238459819 573633512 /nfs/dbraw/zinc/63/35/12/573633512.db2.gz OFALNOGXTSCBOT-ZAKLUEHWSA-N 0 1 188.227 -1.509 10 0 AAAEMN NC(=O)[C@H](N)CN1CC(=O)NC1=O 215308540 573636969 /nfs/dbraw/zinc/63/69/69/573636969.db2.gz MPIRUFXBYXZDKB-GSVOUGTGSA-N 0 1 186.171 -2.649 10 0 AAAEMN C[C@H]1[C@H](N)C(=O)N1C1NNNN1 238463729 573642494 /nfs/dbraw/zinc/64/24/94/573642494.db2.gz JKCSDVVUCLLQDA-HRFVKAFMSA-N 0 1 172.192 -3.055 10 0 AAAEMN NC(=O)[C@H](N)CN1C(=O)C=CC1=O 215308241 573641675 /nfs/dbraw/zinc/64/16/75/573641675.db2.gz TUTLUSNHPXEDQW-SCSAIBSYSA-N 0 1 183.167 -2.276 10 0 AAAEMN Cn1cc[n+](C[C@H](N)C(=O)[O-])c1 238464013 573642549 /nfs/dbraw/zinc/64/25/49/573642549.db2.gz BPTKCRVFBPRHLR-LURJTMIESA-O 0 1 170.192 -1.276 10 0 AAAEMN C[C@@H]1COC(=O)N1C[C@H](N)C(N)=O 215309260 573644129 /nfs/dbraw/zinc/64/41/29/573644129.db2.gz XKGAUQYDOPKVHU-UHNVWZDZSA-N 0 1 187.199 -1.360 10 0 AAAEMN C[C@H]1COC(=O)N1C[C@H](N)C(N)=O 215309301 573645087 /nfs/dbraw/zinc/64/50/87/573645087.db2.gz XKGAUQYDOPKVHU-WHFBIAKZSA-N 0 1 187.199 -1.360 10 0 AAAEMN Cn1cc[n+](C[C@@H](N)C(=O)[O-])c1 238463992 573645573 /nfs/dbraw/zinc/64/55/73/573645573.db2.gz BPTKCRVFBPRHLR-ZCFIWIBFSA-O 0 1 170.192 -1.276 10 0 AAAEMN NC(=O)[C@H](N)CN1CCCOC1=O 215309203 573645702 /nfs/dbraw/zinc/64/57/02/573645702.db2.gz RDEYPASNYYZVDZ-RXMQYKEDSA-N 0 1 187.199 -1.359 10 0 AAAEMN C[C@H]1COC(=O)N1C[C@@H](N)C(N)=O 215309393 573646716 /nfs/dbraw/zinc/64/67/16/573646716.db2.gz XKGAUQYDOPKVHU-CRCLSJGQSA-N 0 1 187.199 -1.360 10 0 AAAEMN NC(=O)[C@@H](N)CN1CC2CC(C2)C1=O 215309683 573649435 /nfs/dbraw/zinc/64/94/35/573649435.db2.gz UHHZRBLNUITLET-AHXFUIDQSA-N 0 1 197.238 -1.333 10 0 AAAEMN NC(=O)[C@H](N)CN1CC2CC(C2)C1=O 215309732 573650384 /nfs/dbraw/zinc/65/03/84/573650384.db2.gz UHHZRBLNUITLET-KPGICGJXSA-N 0 1 197.238 -1.333 10 0 AAAEMN C[C@H](O)[C@@H](N)C(=O)NC1CC1 107841799 573659890 /nfs/dbraw/zinc/65/98/90/573659890.db2.gz IISVKIJHTJNUPM-UJURSFKZSA-N 0 1 158.201 -1.027 10 0 AAAEMN CCNC(=O)[C@@H](N)[C@H](C)O 107841790 573660520 /nfs/dbraw/zinc/66/05/20/573660520.db2.gz ORLLEBDTFFYNCJ-WHFBIAKZSA-N 0 1 146.190 -1.169 10 0 AAAEMN C[C@@H](O)[C@H](N)C(=O)NC1CC1 107841797 573661917 /nfs/dbraw/zinc/66/19/17/573661917.db2.gz IISVKIJHTJNUPM-XINAWCOVSA-N 0 1 158.201 -1.027 10 0 AAAEMN CCNC(=O)[C@@H](N)CO 107841814 573661100 /nfs/dbraw/zinc/66/11/00/573661100.db2.gz CVEXGGSKLXWFOI-BYPYZUCNSA-N 0 1 132.163 -1.558 10 0 AAAEMN NCc1cn(CCO)cnc1=O 257843160 573662521 /nfs/dbraw/zinc/66/25/21/573662521.db2.gz CKILEUQJMYTSOW-UHFFFAOYSA-N 0 1 169.184 -1.306 10 0 AAAEMN COCCN(CC(N)=O)C(=O)CN 308664514 573664420 /nfs/dbraw/zinc/66/44/20/573664420.db2.gz RSEASPKIMLQONW-UHFFFAOYSA-N 0 1 189.215 -2.095 10 0 AAAEMN N[C@H]1CC(=O)O[C@H]1O 144598409 573664660 /nfs/dbraw/zinc/66/46/60/573664660.db2.gz SENZHXKXCDPFRM-ZAFYKAAXSA-N 0 1 117.104 -1.421 10 0 AAAEMN CN(CCO)c1nc(N)n[nH]1 83824762 573665954 /nfs/dbraw/zinc/66/59/54/573665954.db2.gz LZQXDZBUIRDLGO-UHFFFAOYSA-N 0 1 157.177 -1.185 10 0 AAAEMN NC(=O)C[C@@H]1CC(=O)N2CCNC[C@@H]12 215317427 573666547 /nfs/dbraw/zinc/66/65/47/573666547.db2.gz XATIMYLBPZUTGU-RQJHMYQMSA-N 0 1 197.238 -1.318 10 0 AAAEMN COC(=O)[C@@H]1[C@H]2C(=O)N(CN)C(=O)[C@H]21 257846787 573669287 /nfs/dbraw/zinc/66/92/87/573669287.db2.gz AOVXBZSXOZTRMI-SCDXWVJYSA-N 0 1 198.178 -1.693 10 0 AAAEMN NC(=O)C[C@H]1CC(=O)N2CCNC[C@@H]12 215317522 573669295 /nfs/dbraw/zinc/66/92/95/573669295.db2.gz XATIMYLBPZUTGU-BQBZGAKWSA-N 0 1 197.238 -1.318 10 0 AAAEMN COC[C@](C)(NC(=O)CN)C(N)=O 308662043 573669483 /nfs/dbraw/zinc/66/94/83/573669483.db2.gz QPGZUYOXAQMIFX-ZETCQYMHSA-N 0 1 189.215 -2.048 10 0 AAAEMN COC[C@@](C)(NC(=O)CN)C(N)=O 308662042 573669904 /nfs/dbraw/zinc/66/99/04/573669904.db2.gz QPGZUYOXAQMIFX-SSDOTTSWSA-N 0 1 189.215 -2.048 10 0 AAAEMN [NH3+][C@@H](CN1CC[C@H](O)C1)C(=O)[O-] 83832705 573670369 /nfs/dbraw/zinc/67/03/69/573670369.db2.gz SAOPSADICVYKCL-WDSKDSINSA-N 0 1 174.200 -1.535 10 0 AAAEMN C[C@@H](NC(=O)C1(N)CC1)C(N)=O 83834273 573670355 /nfs/dbraw/zinc/67/03/55/573670355.db2.gz KKOUBSSGLCPLJY-SCSAIBSYSA-N 0 1 171.200 -1.532 10 0 AAAEMN N[C@@H](C[N@H+]1CC[C@H](O)C1)C(=O)[O-] 83832705 573670365 /nfs/dbraw/zinc/67/03/65/573670365.db2.gz SAOPSADICVYKCL-WDSKDSINSA-N 0 1 174.200 -1.535 10 0 AAAEMN NC(=O)[C@H]1CCC(=O)N2CCNC[C@H]12 215317729 573670585 /nfs/dbraw/zinc/67/05/85/573670585.db2.gz VPVLBXZPEHUJKH-NKWVEPMBSA-N 0 1 197.238 -1.318 10 0 AAAEMN NC(=O)[C@@H]1NCCN2CCOC[C@@H]12 215320802 573670611 /nfs/dbraw/zinc/67/06/11/573670611.db2.gz CJICWFBFQAFIFJ-NKWVEPMBSA-N 0 1 185.227 -1.856 10 0 AAAEMN N[C@@H](C[N@@H+]1CCC[C@@H](O)C1)C(=O)[O-] 83832541 573670627 /nfs/dbraw/zinc/67/06/27/573670627.db2.gz HULHVUGGYDHMDU-RQJHMYQMSA-N 0 1 188.227 -1.145 10 0 AAAEMN N[C@@H](C[N@H+]1CCC[C@@H](O)C1)C(=O)[O-] 83832541 573670634 /nfs/dbraw/zinc/67/06/34/573670634.db2.gz HULHVUGGYDHMDU-RQJHMYQMSA-N 0 1 188.227 -1.145 10 0 AAAEMN NC(=O)[C@@H]1CCCN1C(=O)C1(N)CC1 83834039 573670852 /nfs/dbraw/zinc/67/08/52/573670852.db2.gz DKOVOZLAMDNYHK-LURJTMIESA-N 0 1 197.238 -1.046 10 0 AAAEMN CC(C)(NC(=O)C1(N)CC1)C(N)=O 83835305 573671005 /nfs/dbraw/zinc/67/10/05/573671005.db2.gz RUOOUEVTJKLPFW-UHFFFAOYSA-N 0 1 185.227 -1.142 10 0 AAAEMN NC(=O)[C@H]1CCCN1C(=O)C1(N)CC1 83834037 573671093 /nfs/dbraw/zinc/67/10/93/573671093.db2.gz DKOVOZLAMDNYHK-ZCFIWIBFSA-N 0 1 197.238 -1.046 10 0 AAAEMN NC(=O)CNC(=O)C1(N)CC1 83833743 573671892 /nfs/dbraw/zinc/67/18/92/573671892.db2.gz XFEBWVYHHIMANQ-UHFFFAOYSA-N 0 1 157.173 -1.921 10 0 AAAEMN N[C@@H](C[N@@H+]1CCC[C@H](O)C1)C(=O)[O-] 83832539 573672087 /nfs/dbraw/zinc/67/20/87/573672087.db2.gz HULHVUGGYDHMDU-BQBZGAKWSA-N 0 1 188.227 -1.145 10 0 AAAEMN N[C@@H](C[N@H+]1CCC[C@H](O)C1)C(=O)[O-] 83832539 573672093 /nfs/dbraw/zinc/67/20/93/573672093.db2.gz HULHVUGGYDHMDU-BQBZGAKWSA-N 0 1 188.227 -1.145 10 0 AAAEMN N[C@H](C[NH+]1CCC(O)CC1)C(=O)[O-] 83832350 573672242 /nfs/dbraw/zinc/67/22/42/573672242.db2.gz NLISQKOVOVTOKT-SSDOTTSWSA-N 0 1 188.227 -1.145 10 0 AAAEMN N[C@@H](C[N@H+]1CC[C@@H](O)C1)C(=O)[O-] 83832703 573673147 /nfs/dbraw/zinc/67/31/47/573673147.db2.gz SAOPSADICVYKCL-RITPCOANSA-N 0 1 174.200 -1.535 10 0 AAAEMN [NH3+][C@@H](CN1CC[C@@H](O)C1)C(=O)[O-] 83832703 573673153 /nfs/dbraw/zinc/67/31/53/573673153.db2.gz SAOPSADICVYKCL-RITPCOANSA-N 0 1 174.200 -1.535 10 0 AAAEMN N[C@@H](C[NH+]1CCC(O)CC1)C(=O)[O-] 83832345 573673168 /nfs/dbraw/zinc/67/31/68/573673168.db2.gz NLISQKOVOVTOKT-ZETCQYMHSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@@](O)(CO)C[C@@H](N)C(N)=O 238468101 573675348 /nfs/dbraw/zinc/67/53/48/573675348.db2.gz RYDOXFQUZQUBNF-XINAWCOVSA-N 0 1 162.189 -2.068 10 0 AAAEMN CNC(=O)[C@H](C)NC(=O)C1(N)CC1 83835496 573674228 /nfs/dbraw/zinc/67/42/28/573674228.db2.gz MUWZZGRBPXQOLA-YFKPBYRVSA-N 0 1 185.227 -1.272 10 0 AAAEMN CN(C)C(=O)C(C)(C)NCC(N)=O 308414221 573674624 /nfs/dbraw/zinc/67/46/24/573674624.db2.gz MNGZWIPNBOSCRU-UHFFFAOYSA-N 0 1 187.243 -1.072 10 0 AAAEMN C[C@@](O)(CO)C[C@H](N)C(N)=O 238468138 573676700 /nfs/dbraw/zinc/67/67/00/573676700.db2.gz RYDOXFQUZQUBNF-NJGYIYPDSA-N 0 1 162.189 -2.068 10 0 AAAEMN C[C@H]1C(=O)NCCN1C(=O)C1(N)CC1 83836118 573677139 /nfs/dbraw/zinc/67/71/39/573677139.db2.gz RERDSBLEUXGHFL-LURJTMIESA-N 0 1 197.238 -1.175 10 0 AAAEMN C[C@H]1CNCCN1C(=O)C(=O)N(C)C 238470025 573683290 /nfs/dbraw/zinc/68/32/90/573683290.db2.gz XKEFYXQJYJAXGL-ZETCQYMHSA-N 0 1 199.254 -1.105 10 0 AAAEMN C[C@H]1CNCCN1C(=O)[C@H](O)CO 238470387 573684439 /nfs/dbraw/zinc/68/44/39/573684439.db2.gz ZUPXBMWINGHSTI-NKWVEPMBSA-N 0 1 188.227 -1.840 10 0 AAAEMN OC[C@H]1N[C@H](CF)[C@@H](O)[C@@H]1O 150258043 573688440 /nfs/dbraw/zinc/68/84/40/573688440.db2.gz RQRPPKMLOWHAKS-KVTDHHQDSA-N 0 1 165.164 -1.990 10 0 AAAEMN O=C([O-])CNC(=O)[C@@H]1COCC[NH2+]1 83872976 573689150 /nfs/dbraw/zinc/68/91/50/573689150.db2.gz ASSPWBDBWKBKHT-YFKPBYRVSA-N 0 1 188.183 -1.824 10 0 AAAEMN COC(=O)[N-]C(=O)[C@H](C)[NH2+]CCO 308417119 573689155 /nfs/dbraw/zinc/68/91/55/573689155.db2.gz NMLAOGDFNXAYES-YFKPBYRVSA-N 0 1 190.199 -1.161 10 0 AAAEMN CC(=O)N[C@@H]1NC[C@H](C)[C@@H](O)[C@@H]1O 238478689 573689515 /nfs/dbraw/zinc/68/95/15/573689515.db2.gz NLIDNYAYVSFNKD-UCVXFZOQSA-N 0 1 188.227 -1.590 10 0 AAAEMN C[N@H+](CC(=O)[O-])C[C@@H]1CNCCO1 126808766 573692916 /nfs/dbraw/zinc/69/29/16/573692916.db2.gz QDFOZZJEVFMTND-ZETCQYMHSA-N 0 1 188.227 -1.009 10 0 AAAEMN C[C@@H](CN(C)C)[NH2+]C[C@H](N)C(=O)[O-] 130748488 573693872 /nfs/dbraw/zinc/69/38/72/573693872.db2.gz CSCZXYDDVDQHIJ-BQBZGAKWSA-N 0 1 189.259 -1.062 10 0 AAAEMN C[C@H](CN(C)C)[NH2+]C[C@H](N)C(=O)[O-] 130748715 573695326 /nfs/dbraw/zinc/69/53/26/573695326.db2.gz CSCZXYDDVDQHIJ-RQJHMYQMSA-N 0 1 189.259 -1.062 10 0 AAAEMN CNC(=O)C[N@H+](C)C[C@@H](O)C(=O)[O-] 393552975 573703185 /nfs/dbraw/zinc/70/31/85/573703185.db2.gz JBRSOZLLUFTAAP-RXMQYKEDSA-N 0 1 190.199 -1.890 10 0 AAAEMN CNC(=O)C[N@@H+](C)C[C@@H](O)C(=O)[O-] 393552975 573703189 /nfs/dbraw/zinc/70/31/89/573703189.db2.gz JBRSOZLLUFTAAP-RXMQYKEDSA-N 0 1 190.199 -1.890 10 0 AAAEMN CC(=O)NCCN(C)C(CO)CO 393552595 573703493 /nfs/dbraw/zinc/70/34/93/573703493.db2.gz VRLJKWSOHSYTAO-UHFFFAOYSA-N 0 1 190.243 -1.593 10 0 AAAEMN NC(=O)[C@@H]1CC(=O)N2CCNC[C@H]12 215324779 573717388 /nfs/dbraw/zinc/71/73/88/573717388.db2.gz HSGBIRSIPPKDQA-PHDIDXHHSA-N 0 1 183.211 -1.708 10 0 AAAEMN NC(=O)[C@H]1CC(=O)N2CCNC[C@@H]12 215324827 573715948 /nfs/dbraw/zinc/71/59/48/573715948.db2.gz HSGBIRSIPPKDQA-WDSKDSINSA-N 0 1 183.211 -1.708 10 0 AAAEMN Cc1nc2c(N)[nH]c(=O)nc2[nH]c1=O 238492260 573716076 /nfs/dbraw/zinc/71/60/76/573716076.db2.gz NICYTPYODCMQRV-UHFFFAOYSA-N 0 1 193.166 -1.103 10 0 AAAEMN NC(=O)[C@@H]1CC(=O)N2CCNC[C@@H]12 215324733 573716335 /nfs/dbraw/zinc/71/63/35/573716335.db2.gz HSGBIRSIPPKDQA-RITPCOANSA-N 0 1 183.211 -1.708 10 0 AAAEMN O=C([O-])/C=C/C[N@@H+]1C[C@H](O)[C@H](O)C1 236572890 573717341 /nfs/dbraw/zinc/71/73/41/573717341.db2.gz MMBHCXZKJWAFMX-OGKLNQJMSA-N 0 1 187.195 -1.335 10 0 AAAEMN O=C(NCCO)NCc1c[nH]nn1 393555528 573717756 /nfs/dbraw/zinc/71/77/56/573717756.db2.gz QQZLBRCFDWXXPF-UHFFFAOYSA-N 0 1 185.187 -1.404 10 0 AAAEMN N[C@@H](CO)c1c[nH]c(=O)[nH]1 108281354 573717652 /nfs/dbraw/zinc/71/76/52/573717652.db2.gz URZNBENXUJZMCZ-VKHMYHEASA-N 0 1 143.146 -1.305 10 0 AAAEMN NC(=O)[C@H]1CC(=O)N2CCNC[C@H]12 215324877 573717979 /nfs/dbraw/zinc/71/79/79/573717979.db2.gz HSGBIRSIPPKDQA-NTSWFWBYSA-N 0 1 183.211 -1.708 10 0 AAAEMN OC[C@H]1CO[C@@H](CO)CN1 108281820 573718399 /nfs/dbraw/zinc/71/83/99/573718399.db2.gz XBHDSMOOOVTGKJ-NTSWFWBYSA-N 0 1 147.174 -1.672 10 0 AAAEMN OC[C@@H]1CN[C@H](CO)CO1 108281826 573718435 /nfs/dbraw/zinc/71/84/35/573718435.db2.gz XBHDSMOOOVTGKJ-RITPCOANSA-N 0 1 147.174 -1.672 10 0 AAAEMN CN1C[C@@H]2NC(=O)N[C@H]2C1 108281126 573718553 /nfs/dbraw/zinc/71/85/53/573718553.db2.gz ZIZPIRUIYPNRLE-WHFBIAKZSA-N 0 1 141.174 -1.018 10 0 AAAEMN C[C@@]1(CO)[NH+]=CN[C@H](C(=O)[O-])[C@@H]1O 238494625 573718787 /nfs/dbraw/zinc/71/87/87/573718787.db2.gz HTDMDJRHILYNFJ-VPLCAKHXSA-N 0 1 188.183 -1.817 10 0 AAAEMN N[C@H](CO)c1c[nH]c(=O)[nH]1 108281352 573719902 /nfs/dbraw/zinc/71/99/02/573719902.db2.gz URZNBENXUJZMCZ-GSVOUGTGSA-N 0 1 143.146 -1.305 10 0 AAAEMN OC[C@H]1CO[C@H](CO)CN1 108281823 573720043 /nfs/dbraw/zinc/72/00/43/573720043.db2.gz XBHDSMOOOVTGKJ-WDSKDSINSA-N 0 1 147.174 -1.672 10 0 AAAEMN NCc1[nH]c(=O)[nH]c1CO 108281344 573720116 /nfs/dbraw/zinc/72/01/16/573720116.db2.gz DRGDTXKPPKDIBL-UHFFFAOYSA-N 0 1 143.146 -1.346 10 0 AAAEMN OC[C@@H]1CO[C@@H](CO)CN1 108281825 573720278 /nfs/dbraw/zinc/72/02/78/573720278.db2.gz XBHDSMOOOVTGKJ-PHDIDXHHSA-N 0 1 147.174 -1.672 10 0 AAAEMN NC1=NC[C@]2(CCS(=O)(=O)C2)O1 83966656 573720518 /nfs/dbraw/zinc/72/05/18/573720518.db2.gz OBPACVWJYGLPNJ-LURJTMIESA-N 0 1 190.224 -1.111 10 0 AAAEMN CN1C[C@@H]2NC(=O)N[C@@H]2C1 108281122 573721591 /nfs/dbraw/zinc/72/15/91/573721591.db2.gz ZIZPIRUIYPNRLE-SYDPRGILSA-N 0 1 141.174 -1.018 10 0 AAAEMN CO[C@@H]1CN(c2nc(N)n[nH]2)C[C@@H]1O 686244101 573723215 /nfs/dbraw/zinc/72/32/15/573723215.db2.gz AFKRTRDZZYSXLO-CRCLSJGQSA-N 0 1 199.214 -1.417 10 0 AAAEMN C[C@]1(O)[C@H](O)NC[C@@H](CO)[C@@H]1O 238496065 573724342 /nfs/dbraw/zinc/72/43/42/573724342.db2.gz QHLIOZBPVQTRID-ZTYPAOSTSA-N 0 1 177.200 -2.372 10 0 AAAEMN CO[C@H]1CN(c2nc(N)n[nH]2)C[C@@H]1O 686244104 573724403 /nfs/dbraw/zinc/72/44/03/573724403.db2.gz AFKRTRDZZYSXLO-WHFBIAKZSA-N 0 1 199.214 -1.417 10 0 AAAEMN OCC[C@@H]1CO[C@@H](CO)CN1 108284886 573724587 /nfs/dbraw/zinc/72/45/87/573724587.db2.gz GUWIPWYUXJSJEL-RNFRBKRXSA-N 0 1 161.201 -1.282 10 0 AAAEMN CO[C@H]1CN(c2nc(N)n[nH]2)C[C@H]1O 686244103 573725670 /nfs/dbraw/zinc/72/56/70/573725670.db2.gz AFKRTRDZZYSXLO-UHNVWZDZSA-N 0 1 199.214 -1.417 10 0 AAAEMN OCC[C@H]1CO[C@@H](CO)CN1 108284880 573725757 /nfs/dbraw/zinc/72/57/57/573725757.db2.gz GUWIPWYUXJSJEL-NKWVEPMBSA-N 0 1 161.201 -1.282 10 0 AAAEMN CNCC(=O)[C@H](O)[C@H](O)[C@@H](O)CO 238321777 573729125 /nfs/dbraw/zinc/72/91/25/573729125.db2.gz KJPUOMSDQAYQLZ-LYFYHCNISA-N 0 1 193.199 -3.150 10 0 AAAEMN O=[P@@H](C[C@H](O)CO)NCCO 238707202 573732849 /nfs/dbraw/zinc/73/28/49/573732849.db2.gz WUOGWELAJALNNY-RXMQYKEDSA-N 0 1 183.144 -1.604 10 0 AAAEMN NC(=O)[C@@H]1CSC[C@@H](N)C1=O 144732753 573732886 /nfs/dbraw/zinc/73/28/86/573732886.db2.gz HJKFOIKNEXZJCV-QWWZWVQMSA-N 0 1 174.225 -1.269 10 0 AAAEMN CNCc1nccn1C[C@H](O)CO 122395952 573732901 /nfs/dbraw/zinc/73/29/01/573732901.db2.gz WGODCUULIKRNPV-ZETCQYMHSA-N 0 1 185.227 -1.044 10 0 AAAEMN CN1C(=O)N=C(N)C12CNC2 87008989 573733189 /nfs/dbraw/zinc/73/31/89/573733189.db2.gz XEVAOOUUIUKJSL-UHFFFAOYSA-N 0 1 154.173 -1.249 10 0 AAAEMN Nc1nc(N)c(C(=O)[O-])c(N)[nH+]1 108287692 573733602 /nfs/dbraw/zinc/73/36/02/573733602.db2.gz YYOHXRPLPVCBMI-UHFFFAOYSA-N 0 1 169.144 -1.079 10 0 AAAEMN NC1=NC(=O)NC12CNC2 86994870 573733625 /nfs/dbraw/zinc/73/36/25/573733625.db2.gz NMFQMZLEYROOEH-UHFFFAOYSA-N 0 1 140.146 -1.382 10 0 AAAEMN NC(=O)[C@H]1CSC[C@H](N)C1=O 144733327 573734036 /nfs/dbraw/zinc/73/40/36/573734036.db2.gz HJKFOIKNEXZJCV-IMJSIDKUSA-N 0 1 174.225 -1.269 10 0 AAAEMN COCCN1C(=O)N=C(N)C12CNC2 87010214 573738233 /nfs/dbraw/zinc/73/82/33/573738233.db2.gz NBQSQAIMNSNJRC-UHFFFAOYSA-N 0 1 198.226 -1.023 10 0 AAAEMN O=S1(=O)CC[C@@H](NCO)C1 143251561 573739736 /nfs/dbraw/zinc/73/97/36/573739736.db2.gz IJCVEPUXBZLCCG-RXMQYKEDSA-N 0 1 165.214 -1.287 10 0 AAAEMN O=S1(=O)CC[C@H](NCO)C1 143251783 573741133 /nfs/dbraw/zinc/74/11/33/573741133.db2.gz IJCVEPUXBZLCCG-YFKPBYRVSA-N 0 1 165.214 -1.287 10 0 AAAEMN C[C@H](C(N)=O)[N@H+]1CC[C@@H](C(N)=O)C1 223497631 573743986 /nfs/dbraw/zinc/74/39/86/573743986.db2.gz GOCMLHTXTMTBBL-PHDIDXHHSA-N 0 1 185.227 -1.333 10 0 AAAEMN CO[N-]C(=O)C[N@@H+](C)CCO 393561810 573748702 /nfs/dbraw/zinc/74/87/02/573748702.db2.gz WQFNZHIYWSHSPG-UHFFFAOYSA-N 0 1 162.189 -1.412 10 0 AAAEMN NC(=O)C[C@@H]1CNC(=O)CCN1 215358632 573751589 /nfs/dbraw/zinc/75/15/89/573751589.db2.gz JPQKRPVUNBKDCE-RXMQYKEDSA-N 0 1 171.200 -1.660 10 0 AAAEMN NCc1nccc(NC(CO)CO)n1 308704843 573751860 /nfs/dbraw/zinc/75/18/60/573751860.db2.gz WKFMYVUFCYVMTH-UHFFFAOYSA-N 0 1 198.226 -1.300 10 0 AAAEMN OCC1CN(C[C@H](O)CO)C1 122469078 573752754 /nfs/dbraw/zinc/75/27/54/573752754.db2.gz SRZIZVRQUOHMHT-ZETCQYMHSA-N 0 1 161.201 -1.736 10 0 AAAEMN C[NH2+]CCn1nc[n-]c1=O 108331159 573757623 /nfs/dbraw/zinc/75/76/23/573757623.db2.gz KCRZJSYQHZOWPM-UHFFFAOYSA-N 0 1 142.162 -1.209 10 0 AAAEMN NCN1C(=O)[C@H]2[C@H](CO)[C@H]2C1=O 258121232 573757835 /nfs/dbraw/zinc/75/78/35/573757835.db2.gz WFNWEXNNPJDXFL-ZGQXEFDQSA-N 0 1 170.168 -1.874 10 0 AAAEMN [NH3+]CCn1nc[n-]c1=O 108331015 573758147 /nfs/dbraw/zinc/75/81/47/573758147.db2.gz LLKBBAAGYNTHEB-UHFFFAOYSA-N 0 1 128.135 -1.470 10 0 AAAEMN C[C@H]([NH3+])Cn1nc[n-]c1=O 108331153 573759661 /nfs/dbraw/zinc/75/96/61/573759661.db2.gz KLABTLIESZXWLA-BYPYZUCNSA-N 0 1 142.162 -1.081 10 0 AAAEMN O=C1C[C@H](NCc2cnc[nH]2)C(=O)N1 84081054 573763247 /nfs/dbraw/zinc/76/32/47/573763247.db2.gz VGWIVDXPOWVAIU-LURJTMIESA-N 0 1 194.194 -1.086 10 0 AAAEMN NC(=O)[C@@H]1CNC(=O)N2CCNC[C@@H]12 215364863 573766813 /nfs/dbraw/zinc/76/68/13/573766813.db2.gz WKKULHQZDVWXLK-RITPCOANSA-N 0 1 198.226 -1.915 10 0 AAAEMN NC(=O)[C@H]1CNC(=O)N2CCNC[C@H]12 215364984 573769225 /nfs/dbraw/zinc/76/92/25/573769225.db2.gz WKKULHQZDVWXLK-NTSWFWBYSA-N 0 1 198.226 -1.915 10 0 AAAEMN CN(C)CC(=O)NCCNC(N)=O 308434760 573770164 /nfs/dbraw/zinc/77/01/64/573770164.db2.gz VMVIRHNYXDWRLD-UHFFFAOYSA-N 0 1 188.231 -1.668 10 0 AAAEMN CN1C(=O)C[C@@H](NC(=O)CN)C1=O 84083981 573771331 /nfs/dbraw/zinc/77/13/31/573771331.db2.gz OYAPPAZGYSNPBK-SCSAIBSYSA-N 0 1 185.183 -2.181 10 0 AAAEMN C[N@H+]1CCC(=O)NC[C@@H]1C(=O)[O-] 108365565 573772324 /nfs/dbraw/zinc/77/23/24/573772324.db2.gz CXJCVQUDGPDKDI-RXMQYKEDSA-N 0 1 172.184 -1.109 10 0 AAAEMN C[C@H]1CNC(=O)[C@H](CC(=O)[O-])[NH2+]1 108365615 573775773 /nfs/dbraw/zinc/77/57/73/573775773.db2.gz KQGUKCNPBJIBJC-WHFBIAKZSA-N 0 1 172.184 -1.062 10 0 AAAEMN O=NC1C(=O)N=CNC1=O 100190935 573776160 /nfs/dbraw/zinc/77/61/60/573776160.db2.gz JRVCDZHHNZUOIJ-UHFFFAOYSA-N 0 1 141.086 -1.194 10 0 AAAEMN CNCNC(=O)C(=O)OC 258118057 573779372 /nfs/dbraw/zinc/77/93/72/573779372.db2.gz ZIFZETBJTIPJMU-UHFFFAOYSA-N 0 1 146.146 -1.548 10 0 AAAEMN NCNC(=O)CO 257875767 573779770 /nfs/dbraw/zinc/77/97/70/573779770.db2.gz DSOXYYZKFYSEML-UHFFFAOYSA-N 0 1 104.109 -1.989 10 0 AAAEMN OC[C@H](O)[C@H](O)[C@@H](O)c1cnc[nH]1 238713089 573780140 /nfs/dbraw/zinc/78/01/40/573780140.db2.gz NFARKZJOWDCJHH-ACZMJKKPSA-N 0 1 188.183 -1.843 10 0 AAAEMN CNCNS(=O)(=O)NC1CC1 257875876 573780781 /nfs/dbraw/zinc/78/07/81/573780781.db2.gz DUWOOJXVVFGFDD-UHFFFAOYSA-N 0 1 179.245 -1.250 10 0 AAAEMN N[C@H](CO)C(=O)NCc1cc[nH]c1 258938696 573782937 /nfs/dbraw/zinc/78/29/37/573782937.db2.gz MEAYAVJESUEMCP-SSDOTTSWSA-N 0 1 183.211 -1.050 10 0 AAAEMN C[C@]([NH3+])(CO)C[C@@H](N)C(=O)[O-] 238504329 573784903 /nfs/dbraw/zinc/78/49/03/573784903.db2.gz PRRBQQHWQSBJPM-INEUFUBQSA-N 0 1 162.189 -1.502 10 0 AAAEMN C[N@H+]1CCN[C@H](COCC(N)=O)C1 215406738 573785379 /nfs/dbraw/zinc/78/53/79/573785379.db2.gz ZLKHLQDYTRIGQZ-ZETCQYMHSA-N 0 1 187.243 -1.608 10 0 AAAEMN O=C1C[C@@H](N2CC[C@H](O)C2)C(=O)N1 108379107 573789854 /nfs/dbraw/zinc/78/98/54/573789854.db2.gz NUVYPYURNMYKFT-NTSWFWBYSA-N 0 1 184.195 -1.532 10 0 AAAEMN NC(=O)C[C@H]1CC(=O)NCCN1 215372255 573790704 /nfs/dbraw/zinc/79/07/04/573790704.db2.gz SUHBUVSNJNUDAV-YFKPBYRVSA-N 0 1 171.200 -1.660 10 0 AAAEMN NC(=O)C[C@@H]1CC(=O)NCCN1 215372300 573792005 /nfs/dbraw/zinc/79/20/05/573792005.db2.gz SUHBUVSNJNUDAV-RXMQYKEDSA-N 0 1 171.200 -1.660 10 0 AAAEMN O=C1C[C@@H](N2CC[C@@H](O)C2)C(=O)N1 108379104 573792054 /nfs/dbraw/zinc/79/20/54/573792054.db2.gz NUVYPYURNMYKFT-PHDIDXHHSA-N 0 1 184.195 -1.532 10 0 AAAEMN CN(C)C(=O)CN[C@@H]1CCNC1=O 308438388 573799619 /nfs/dbraw/zinc/79/96/19/573799619.db2.gz XTVDPSPQYZIYTL-ZCFIWIBFSA-N 0 1 185.227 -1.447 10 0 AAAEMN O=C1[C@H](CO)OCC(O)[C@H]1O 100585647 573811378 /nfs/dbraw/zinc/81/13/78/573811378.db2.gz CXKKSSKKIOZUNR-KVQBGUIXSA-N 0 1 162.141 -1.501 10 0 AAAEMN O=C1[C@H](CO)OCC(O)[C@H]1O 100585651 573812767 /nfs/dbraw/zinc/81/27/67/573812767.db2.gz CXKKSSKKIOZUNR-JKUQZMGJSA-N 0 1 162.141 -1.501 10 0 AAAEMN O=C1[C@H](CO)OCC(O)[C@@H]1O 100585645 573813237 /nfs/dbraw/zinc/81/32/37/573813237.db2.gz CXKKSSKKIOZUNR-HCWXCVPCSA-N 0 1 162.141 -1.501 10 0 AAAEMN CC(=O)N[C@@H]1NC[C@H](CO)C[C@@H]1O 238124373 573814794 /nfs/dbraw/zinc/81/47/94/573814794.db2.gz XWDONJBVMDNHGY-CSMHCCOUSA-N 0 1 188.227 -1.589 10 0 AAAEMN Cn1nc2c(n1)NC(=N)NC2 238530383 573815350 /nfs/dbraw/zinc/81/53/50/573815350.db2.gz CVZIZFDXRHWDAE-UHFFFAOYSA-N 0 1 152.161 -1.136 10 0 AAAEMN CC(=O)N[C@@H]1NC[C@@H](CO)C[C@@H]1O 238124313 573816118 /nfs/dbraw/zinc/81/61/18/573816118.db2.gz XWDONJBVMDNHGY-FXQIFTODSA-N 0 1 188.227 -1.589 10 0 AAAEMN OC[C@@H]1N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 100806179 573824002 /nfs/dbraw/zinc/82/40/02/573824002.db2.gz CLVUFWXGNIFGNC-ZVPSTABDSA-N 0 1 193.199 -3.606 10 0 AAAEMN OC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 100806175 573825152 /nfs/dbraw/zinc/82/51/52/573825152.db2.gz CLVUFWXGNIFGNC-OUXNELDQSA-N 0 1 193.199 -3.606 10 0 AAAEMN CC(C)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 238147913 573828750 /nfs/dbraw/zinc/82/87/50/573828750.db2.gz KBVGXGWJYMVFEY-FKSUSPILSA-N 0 1 191.227 -1.577 10 0 AAAEMN OC[C@@H]1N[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 100837437 573833400 /nfs/dbraw/zinc/83/34/00/573833400.db2.gz CLVUFWXGNIFGNC-YPPKRKOXSA-N 0 1 193.199 -3.606 10 0 AAAEMN Cn1nnc2c1CNC(=N)N2 238535446 573839687 /nfs/dbraw/zinc/83/96/87/573839687.db2.gz SWGZBHPSORKDNC-UHFFFAOYSA-N 0 1 152.161 -1.136 10 0 AAAEMN CN(C(=O)c1ccn[nH]1)C(CO)CO 308450776 573843109 /nfs/dbraw/zinc/84/31/09/573843109.db2.gz BEVWQKQJOLMIJK-UHFFFAOYSA-N 0 1 199.210 -1.165 10 0 AAAEMN C[C@H](CN1CCCNC(=O)C1)C(N)=O 215446592 573851515 /nfs/dbraw/zinc/85/15/15/573851515.db2.gz AMRUCMSIZNBBFD-SSDOTTSWSA-N 0 1 199.254 -1.070 10 0 AAAEMN CN1C(=O)N=C([O-])C([NH3+])C1=S 238539194 573851531 /nfs/dbraw/zinc/85/15/31/573851531.db2.gz QSYBROLNTTXUON-UHFFFAOYSA-N 0 1 173.197 -1.056 10 0 AAAEMN NC(=O)C[C@@H]1CO[C@@H](CO)CN1 215445885 573852557 /nfs/dbraw/zinc/85/25/57/573852557.db2.gz YCCWNNKITYXSTP-PHDIDXHHSA-N 0 1 174.200 -1.789 10 0 AAAEMN NC(=O)C[C@H]1CO[C@H](CO)CN1 215445834 573852291 /nfs/dbraw/zinc/85/22/91/573852291.db2.gz YCCWNNKITYXSTP-WDSKDSINSA-N 0 1 174.200 -1.789 10 0 AAAEMN C[C@@H](CN1CCCNC(=O)C1)C(N)=O 215446547 573852591 /nfs/dbraw/zinc/85/25/91/573852591.db2.gz AMRUCMSIZNBBFD-ZETCQYMHSA-N 0 1 199.254 -1.070 10 0 AAAEMN NC(=O)C[C@H]1CO[C@@H](CO)CN1 215445785 573854319 /nfs/dbraw/zinc/85/43/19/573854319.db2.gz YCCWNNKITYXSTP-NTSWFWBYSA-N 0 1 174.200 -1.789 10 0 AAAEMN CN(CCO)C(=O)[C@@H]1CNCCO1 43710272 573863125 /nfs/dbraw/zinc/86/31/25/573863125.db2.gz OWFHOPKQZLVRCO-ZETCQYMHSA-N 0 1 188.227 -1.575 10 0 AAAEMN [NH3+]C[C@@H](O)[C@@H](O)[P@](=O)([O-])O 238550298 573870238 /nfs/dbraw/zinc/87/02/38/573870238.db2.gz ZNJUHWNZKBVHRH-GBXIJSLDSA-N 0 1 171.089 -2.198 10 0 AAAEMN CNC(=O)CN[C@@H]1CCC(=O)NC1=O 84405187 573871968 /nfs/dbraw/zinc/87/19/68/573871968.db2.gz VVMYAZYBTQZHOS-RXMQYKEDSA-N 0 1 199.210 -1.873 10 0 AAAEMN CN1C(=O)CC[C@H](NCC(N)=O)C1=O 84406920 573873541 /nfs/dbraw/zinc/87/35/41/573873541.db2.gz AXEQUASSKDUZAV-YFKPBYRVSA-N 0 1 199.210 -1.791 10 0 AAAEMN [NH3+][C@]1(C(=O)[O-])C[C@H]2ONC(=O)[C@@H]2C1 211163851 573873681 /nfs/dbraw/zinc/87/36/81/573873681.db2.gz SHSDOGGPWSWMIC-FXFZYULNSA-N 0 1 186.167 -1.392 10 0 AAAEMN NC(=O)NN1CCO[C@H](N)C1 80016456 573874773 /nfs/dbraw/zinc/87/47/73/573874773.db2.gz UFEYOWSMBUYCPZ-BYPYZUCNSA-N 0 1 160.177 -1.813 10 0 AAAEMN CNC(=O)CN[C@H]1CCC(=O)NC1=O 84405189 573874782 /nfs/dbraw/zinc/87/47/82/573874782.db2.gz VVMYAZYBTQZHOS-YFKPBYRVSA-N 0 1 199.210 -1.873 10 0 AAAEMN NC(=O)C[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O 238553938 573878853 /nfs/dbraw/zinc/87/88/53/573878853.db2.gz VXBFWZCEKFGRDA-VEVTUDRCSA-N 0 1 190.199 -3.084 10 0 AAAEMN O=c1[nH]c2c([nH]1)[C@@H](O)CNC2 76590499 573884817 /nfs/dbraw/zinc/88/48/17/573884817.db2.gz PUOBJQGGJOKLKP-BYPYZUCNSA-N 0 1 155.157 -1.160 10 0 AAAEMN NC(=O)[C@H]1CCCC[C@H](C(N)=O)N1 238560537 573886978 /nfs/dbraw/zinc/88/69/78/573886978.db2.gz GKELPRJKEKNPLX-PHDIDXHHSA-N 0 1 185.227 -1.142 10 0 AAAEMN O=c1[nH]c2c([nH]1)[C@H](O)CNC2 76590497 573887645 /nfs/dbraw/zinc/88/76/45/573887645.db2.gz PUOBJQGGJOKLKP-SCSAIBSYSA-N 0 1 155.157 -1.160 10 0 AAAEMN Cn1nnnc1-n1ccnc1CN 87343429 573888610 /nfs/dbraw/zinc/88/86/10/573888610.db2.gz FVIWRIUZDBDNKW-UHFFFAOYSA-N 0 1 179.187 -1.146 10 0 AAAEMN N[C@@H]1CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)CO 238561783 573888810 /nfs/dbraw/zinc/88/88/10/573888810.db2.gz WGWJBJRLAQQMNP-HBGVPEAKSA-N 0 1 191.183 -2.657 10 0 AAAEMN NCc1nccn1CC(=O)NC(N)=O 87343280 573889066 /nfs/dbraw/zinc/88/90/66/573889066.db2.gz KMLGZGSMKHWLIX-UHFFFAOYSA-N 0 1 197.198 -1.463 10 0 AAAEMN C[C@H](N)NC(=O)CCS(C)(=O)=O 257894196 573892207 /nfs/dbraw/zinc/89/22/07/573892207.db2.gz GZWCPMVKJPUIFI-RXMQYKEDSA-N 0 1 194.256 -1.158 10 0 AAAEMN OC[C@H]1NCC[NH2+][C@H]1CO 144981638 573893059 /nfs/dbraw/zinc/89/30/59/573893059.db2.gz VNKQHTDYJRIVMV-OLQVQODUSA-N 0 1 146.190 -2.099 10 0 AAAEMN O=C1C[C@H](NC2CC(O)C2)C(=O)N1 84443793 573894197 /nfs/dbraw/zinc/89/41/97/573894197.db2.gz BOOIADSTQBWOMJ-WRVKLSGPSA-N 0 1 184.195 -1.486 10 0 AAAEMN N[C@@H](CO)C(=O)NC1CCOCC1 259004244 573911702 /nfs/dbraw/zinc/91/17/02/573911702.db2.gz RFANAUCXUGTSKH-ZETCQYMHSA-N 0 1 188.227 -1.399 10 0 AAAEMN CC1(C)OC[C@H]([C@H]2NC(=O)[C@@H]2N)O1 238184440 573916003 /nfs/dbraw/zinc/91/60/03/573916003.db2.gz WXENCSUPBCNKFB-HSUXUTPPSA-N 0 1 186.211 -1.036 10 0 AAAEMN COCCNc1nc(N)nc(CN)n1 308463035 573917357 /nfs/dbraw/zinc/91/73/57/573917357.db2.gz GHWVMJSRTARSNO-UHFFFAOYSA-N 0 1 198.230 -1.029 10 0 AAAEMN Cc1nnc(C(=O)NCC(N)=O)[nH]1 87445824 573919670 /nfs/dbraw/zinc/91/96/70/573919670.db2.gz GWDMULBJIMIUQR-UHFFFAOYSA-N 0 1 183.171 -1.672 10 0 AAAEMN CC1(C)N=c2[nH]c(=O)[nH]c(=O)c2=NO1 238185988 573919785 /nfs/dbraw/zinc/91/97/85/573919785.db2.gz AGRVYAIRWHOZFY-UHFFFAOYSA-N 0 1 196.166 -2.016 10 0 AAAEMN CNC(=O)CNC(=O)c1nnc(C)[nH]1 87446615 573919793 /nfs/dbraw/zinc/91/97/93/573919793.db2.gz CAEGITLCWXROGM-UHFFFAOYSA-N 0 1 197.198 -1.411 10 0 AAAEMN Cc1nnc(C(=O)N[C@H](C)C(N)=O)[nH]1 87446949 573920018 /nfs/dbraw/zinc/92/00/18/573920018.db2.gz ARGMTEKTAZNLEO-GSVOUGTGSA-N 0 1 197.198 -1.283 10 0 AAAEMN CC(C)(NC(=O)c1ncn[nH]1)C(N)=O 87442838 573923275 /nfs/dbraw/zinc/92/32/75/573923275.db2.gz SGDSNCJCAUOXJS-UHFFFAOYSA-N 0 1 197.198 -1.202 10 0 AAAEMN CC(C)(NC(=O)c1nc[nH]n1)C(N)=O 87442838 573923280 /nfs/dbraw/zinc/92/32/80/573923280.db2.gz SGDSNCJCAUOXJS-UHFFFAOYSA-N 0 1 197.198 -1.202 10 0 AAAEMN CONC(=O)c1nnc(N)[nH]1 84887698 573924890 /nfs/dbraw/zinc/92/48/90/573924890.db2.gz GXDNKASWINEOIP-UHFFFAOYSA-N 0 1 157.133 -1.322 10 0 AAAEMN CCCC1(N)C(=O)NC(=O)NC1=O 238198749 573931185 /nfs/dbraw/zinc/93/11/85/573931185.db2.gz NGSMVLGQDVLNTO-UHFFFAOYSA-N 0 1 185.183 -1.150 10 0 AAAEMN Nc1n[nH]c(C[C@H]2COCCN2)n1 87507795 573935393 /nfs/dbraw/zinc/93/53/93/573935393.db2.gz RBOIVSDHWPUBNI-YFKPBYRVSA-N 0 1 183.215 -1.082 10 0 AAAEMN CN(C)CC(=O)NC(N)=O 104080925 573950633 /nfs/dbraw/zinc/95/06/33/573950633.db2.gz GDBXMYKPUSDZCM-UHFFFAOYSA-N 0 1 145.162 -1.257 10 0 AAAEMN Nc1nnc([C@@H](N)C2CC2)n1N 87588598 573962133 /nfs/dbraw/zinc/96/21/33/573962133.db2.gz FJMGGWNCWBVOLO-BYPYZUCNSA-N 0 1 168.204 -1.016 10 0 AAAEMN Nc1nnc(C[C@H]2COCCN2)n1N 87588327 573960727 /nfs/dbraw/zinc/96/07/27/573960727.db2.gz KFKOSEXXBNJPMK-YFKPBYRVSA-N 0 1 198.230 -1.895 10 0 AAAEMN CCNCc1nnc(N)n1N 87588348 573961378 /nfs/dbraw/zinc/96/13/78/573961378.db2.gz JDDSSDYLRXACEU-UHFFFAOYSA-N 0 1 156.193 -1.316 10 0 AAAEMN CN[C@H](C)c1nnc(N)n1N 87588569 573961799 /nfs/dbraw/zinc/96/17/99/573961799.db2.gz KRLCLNLZMJRYJF-GSVOUGTGSA-N 0 1 156.193 -1.146 10 0 AAAEMN CO[C@@H]1CN[C@@H](c2nnc(N)n2N)C1 87588505 573961783 /nfs/dbraw/zinc/96/17/83/573961783.db2.gz YOQSFJUMSNJTKZ-CRCLSJGQSA-N 0 1 198.230 -1.377 10 0 AAAEMN C[C@H](N)c1nnc(N)n1N 87588356 573961956 /nfs/dbraw/zinc/96/19/56/573961956.db2.gz WMTLGYLDRMUNRB-REOHCLBHSA-N 0 1 142.166 -1.406 10 0 AAAEMN Nc1nnc([C@H](N)C2CC2)n1N 87588599 573964072 /nfs/dbraw/zinc/96/40/72/573964072.db2.gz FJMGGWNCWBVOLO-SCSAIBSYSA-N 0 1 168.204 -1.016 10 0 AAAEMN CC[C@H](N)c1nnc(N)n1N 87588223 573964137 /nfs/dbraw/zinc/96/41/37/573964137.db2.gz CBQPAIDYKMGGEB-VKHMYHEASA-N 0 1 156.193 -1.016 10 0 AAAEMN Nc1nnc(C2(N)CC2)n1N 87588459 573964324 /nfs/dbraw/zinc/96/43/24/573964324.db2.gz NCZOLWBVDGXIOV-UHFFFAOYSA-N 0 1 154.177 -1.478 10 0 AAAEMN NC(=O)NC(=O)c1cnn[nH]1 87602080 573971448 /nfs/dbraw/zinc/97/14/48/573971448.db2.gz NMJZDLREVPLHSR-UHFFFAOYSA-N 0 1 155.117 -1.387 10 0 AAAEMN O[C@@H]1N[C@H](O)[C@@H](O)[C@@H]1O 104396758 573971969 /nfs/dbraw/zinc/97/19/69/573971969.db2.gz KOZYGFPAFFAWCC-LLEIAEIESA-N 0 1 135.119 -3.052 10 0 AAAEMN C[C@@H]1C(=O)NC(=O)CN1C(=O)CN 85087783 573971988 /nfs/dbraw/zinc/97/19/88/573971988.db2.gz MSIVLIJHJWQYME-SCSAIBSYSA-N 0 1 185.183 -2.181 10 0 AAAEMN C[C@H]1C(=O)NC(=O)CN1C(=O)CN 85087784 573974046 /nfs/dbraw/zinc/97/40/46/573974046.db2.gz MSIVLIJHJWQYME-BYPYZUCNSA-N 0 1 185.183 -2.181 10 0 AAAEMN CC[C@H]1C(=O)NC(=O)CN1C(=O)CN 85089445 573974068 /nfs/dbraw/zinc/97/40/68/573974068.db2.gz FANLNIKAQSLFID-YFKPBYRVSA-N 0 1 199.210 -1.791 10 0 AAAEMN NCC(=O)N1CC(=O)NC(=O)C1 85086198 573973878 /nfs/dbraw/zinc/97/38/78/573973878.db2.gz JXTAMOQRAOLWAM-UHFFFAOYSA-N 0 1 171.156 -2.570 10 0 AAAEMN NC1(C(=O)N2CC(=O)NC(=O)C2)CC1 85086118 573974127 /nfs/dbraw/zinc/97/41/27/573974127.db2.gz AGKWDLRPULJTCO-UHFFFAOYSA-N 0 1 197.194 -2.037 10 0 AAAEMN CC1(C)C(=O)NC(=O)CN1C(=O)CN 85088773 573974272 /nfs/dbraw/zinc/97/42/72/573974272.db2.gz LRZKEZXKAMQYQV-UHFFFAOYSA-N 0 1 199.210 -1.791 10 0 AAAEMN CNC(=O)[C@@H](C)N[C@H](C)C(=O)NC 42562992 573982518 /nfs/dbraw/zinc/98/25/18/573982518.db2.gz IEPOROVRKIXKAE-PHDIDXHHSA-N 0 1 187.243 -1.155 10 0 AAAEMN NC(=O)c1cnn(C[C@H](N)C(N)=O)c1 127827516 573982519 /nfs/dbraw/zinc/98/25/19/573982519.db2.gz VPYOVFJZHFLCFJ-YFKPBYRVSA-N 0 1 197.198 -2.205 10 0 AAAEMN NC(=O)c1cnn(C[C@@H](N)C(N)=O)c1 127827741 573982697 /nfs/dbraw/zinc/98/26/97/573982697.db2.gz VPYOVFJZHFLCFJ-RXMQYKEDSA-N 0 1 197.198 -2.205 10 0 AAAEMN NC(=O)C[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 87606167 573987709 /nfs/dbraw/zinc/98/77/09/573987709.db2.gz ISBGJWBUPHACDX-WUJLRWPWSA-N 0 1 190.224 -1.023 10 0 AAAEMN NC(=O)C[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 87606170 573988301 /nfs/dbraw/zinc/98/83/01/573988301.db2.gz ISBGJWBUPHACDX-WVZVXSGGSA-N 0 1 190.224 -1.023 10 0 AAAEMN CN1CCN(NC(=O)CN)CC1 82254573 573991817 /nfs/dbraw/zinc/99/18/17/573991817.db2.gz NIUMMVVLWOCPOS-UHFFFAOYSA-N 0 1 172.232 -1.776 10 0 AAAEMN CC(C)[N@@H+](CCO)C[C@@H](N)C(N)=O 127921056 573995996 /nfs/dbraw/zinc/99/59/96/573995996.db2.gz GZMWWMMAKTZOLM-SSDOTTSWSA-N 0 1 189.259 -1.498 10 0 AAAEMN C[C@H](O)C[N@@H+](C)C[C@H](N)C(N)=O 127931637 573996330 /nfs/dbraw/zinc/99/63/30/573996330.db2.gz QGUFDATZAPKPHW-WDSKDSINSA-N 0 1 175.232 -1.888 10 0 AAAEMN OCC(CO)NCCF 87775296 574030348 /nfs/dbraw/zinc/03/03/48/574030348.db2.gz FNVQPGIFUXFYBZ-UHFFFAOYSA-N 0 1 137.154 -1.101 10 0 AAAEMN OC[C@@H](O)CNCCF 87775346 574030611 /nfs/dbraw/zinc/03/06/11/574030611.db2.gz IYEWWZISRJHIBM-YFKPBYRVSA-N 0 1 137.154 -1.101 10 0 AAAEMN OC[C@H](O)CNCCF 87775347 574031363 /nfs/dbraw/zinc/03/13/63/574031363.db2.gz IYEWWZISRJHIBM-RXMQYKEDSA-N 0 1 137.154 -1.101 10 0 AAAEMN CN1C[C@H]2CNCCN2C(=O)C1=O 87792445 574035481 /nfs/dbraw/zinc/03/54/81/574035481.db2.gz XXQSIYYPKHQEOV-ZCFIWIBFSA-N 0 1 183.211 -1.741 10 0 AAAEMN CCN1C[C@@H]2CNCCN2C(=O)C1=O 87792450 574035760 /nfs/dbraw/zinc/03/57/60/574035760.db2.gz LKZORCJZWWHISU-ZETCQYMHSA-N 0 1 197.238 -1.351 10 0 AAAEMN CN1C[C@@H]2CNCCN2C(=O)C1=O 87792444 574035943 /nfs/dbraw/zinc/03/59/43/574035943.db2.gz XXQSIYYPKHQEOV-LURJTMIESA-N 0 1 183.211 -1.741 10 0 AAAEMN O=C1C[C@H](N[C@H]2CCOC2)C(=O)N1 87785552 574036298 /nfs/dbraw/zinc/03/62/98/574036298.db2.gz QKLASARCLCNPNQ-WDSKDSINSA-N 0 1 184.195 -1.220 10 0 AAAEMN Nc1nccc(NC[C@H](O)CO)n1 87838005 574045775 /nfs/dbraw/zinc/04/57/75/574045775.db2.gz SQFXYIBTGGUBSJ-YFKPBYRVSA-N 0 1 184.199 -1.176 10 0 AAAEMN Nc1nccc(NC[C@@H](O)CO)n1 87838007 574045798 /nfs/dbraw/zinc/04/57/98/574045798.db2.gz SQFXYIBTGGUBSJ-RXMQYKEDSA-N 0 1 184.199 -1.176 10 0 AAAEMN CNC(=O)CNc1cncc(NN)n1 87852896 574046714 /nfs/dbraw/zinc/04/67/14/574046714.db2.gz DFPMCSFBNDACDC-UHFFFAOYSA-N 0 1 196.214 -1.080 10 0 AAAEMN NC1=[NH+]OCC[C@H](C(=O)[O-])N1 15274320 574413911 /nfs/dbraw/zinc/41/39/11/574413911.db2.gz UZFZWWMIJQSJMA-GSVOUGTGSA-N 0 1 159.145 -1.111 10 0 endogenous,in-man AAAEMN NC1=[NH+]OCC[C@@H](C(=O)[O-])N1 15274319 574413923 /nfs/dbraw/zinc/41/39/23/574413923.db2.gz UZFZWWMIJQSJMA-VKHMYHEASA-N 0 1 159.145 -1.111 10 0 endogenous,in-man AAAEMN C[C@@H]1CO[C@H](CO)CN1c1nn[nH]n1 693703929 1450018750 /nfs/dbraw/zinc/01/87/50/1450018750.db2.gz NKJOFUBDNBTUKU-RITPCOANSA-N 0 1 199.214 -1.214 10 0 AAAEMN OCC[C@H]1COCCN1c1nn[nH]n1 694940584 1450054802 /nfs/dbraw/zinc/05/48/02/1450054802.db2.gz SXBOGNOWVCZOGC-LURJTMIESA-N 0 1 199.214 -1.213 10 0 AAAEMN O[C@]1(c2nn[n-]n2)CC[NH2+]C1 711217057 1450094849 /nfs/dbraw/zinc/09/48/49/1450094849.db2.gz QMMJWKPNLAIMGD-RXMQYKEDSA-N 0 1 155.161 -1.619 10 0 AAAEMN CC[C@H]([NH3+])C(=O)N(C)Cc1nnn[n-]1 706614890 1450135579 /nfs/dbraw/zinc/13/55/79/1450135579.db2.gz YHPLXWGVHHTDNQ-YFKPBYRVSA-N 0 1 198.230 -1.105 10 0 AAAEMN C[C@@]1(C(N)=O)CCN(c2nn[nH]n2)C1 693730884 1450249263 /nfs/dbraw/zinc/24/92/63/1450249263.db2.gz RNJBOPMLJLLSLK-SSDOTTSWSA-N 0 1 196.214 -1.099 10 0 AAAEMN C[C@H](Nc1nn[nH]n1)[C@H](O)CO 698948481 1450396076 /nfs/dbraw/zinc/39/60/76/1450396076.db2.gz DRAXECTWPQFUDB-IUYQGCFVSA-N 0 1 173.176 -1.647 10 0 AAAEMN CN(Cc1nncn1C)c1nn[nH]n1 693759865 1450409191 /nfs/dbraw/zinc/40/91/91/1450409191.db2.gz TUZBSMSOTUXWQA-UHFFFAOYSA-N 0 1 194.202 -1.035 10 0 AAAEMN O[C@H]1CCOC[C@H]1Nc1nn[nH]n1 710898684 1450421229 /nfs/dbraw/zinc/42/12/29/1450421229.db2.gz IPTWOXVOJWRPHZ-UHNVWZDZSA-N 0 1 185.187 -1.239 10 0 AAAEMN CCN(Cc1nn[n-]n1)C(=[NH2+])NO 706844740 1450450317 /nfs/dbraw/zinc/45/03/17/1450450317.db2.gz PLTVXSXOQRBLFE-UHFFFAOYSA-N 0 1 185.191 -1.065 10 0 AAAEMN OCC[NH+]1CCN(c2nnn[n-]2)CC1 693731509 1450479261 /nfs/dbraw/zinc/47/92/61/1450479261.db2.gz VLBGXQXNSSUGOF-UHFFFAOYSA-N 0 1 198.230 -1.686 10 0 AAAEMN C[C@H]([NH3+])C(=O)N(C)Cc1nnn[n-]1 706614135 1450486055 /nfs/dbraw/zinc/48/60/55/1450486055.db2.gz SGKUDTBKTLTJCO-BYPYZUCNSA-N 0 1 184.203 -1.495 10 0 AAAEMN CCOC(=O)[C@H](C[NH3+])c1nn[n-]n1 260980309 1450526325 /nfs/dbraw/zinc/52/63/25/1450526325.db2.gz NBYOXSFIIFDWHD-SCSAIBSYSA-N 0 1 185.187 -1.195 10 0 AAAEMN CNC(=O)C(=O)N[C@@H]1CCCN(C)C1 671148719 486743390 /nfs/dbraw/zinc/74/33/90/486743390.db2.gz KGWSTVBLGATGEH-SSDOTTSWSA-N 0 1 199.254 -1.057 10 0 AAAEMN CNC(=O)C(=O)N[C@H]1CCCN(C)C1 671148720 486743511 /nfs/dbraw/zinc/74/35/11/486743511.db2.gz KGWSTVBLGATGEH-ZETCQYMHSA-N 0 1 199.254 -1.057 10 0 AAAEMN O=C(NC1COC1)c1cnn[nH]1 87196083 486892583 /nfs/dbraw/zinc/89/25/83/486892583.db2.gz JSQKZHZDXUTRFO-UHFFFAOYSA-N 0 1 168.156 -1.067 10 0 AAAEMN O=C(NC1COC1)c1ncn[nH]1 87440446 486896502 /nfs/dbraw/zinc/89/65/02/486896502.db2.gz ZYUAXAZHKQUMOB-UHFFFAOYSA-N 0 1 168.156 -1.067 10 0 AAAEMN O=C(NC1COC1)c1nc[nH]n1 87440446 486896507 /nfs/dbraw/zinc/89/65/07/486896507.db2.gz ZYUAXAZHKQUMOB-UHFFFAOYSA-N 0 1 168.156 -1.067 10 0 AAAEMN CN1CCC[C@H]1CNS(N)(=O)=O 146407055 486952294 /nfs/dbraw/zinc/95/22/94/486952294.db2.gz MLIGGKGXUDFZPC-LURJTMIESA-N 0 1 193.272 -1.126 10 0 AAAEMN CNC(=O)CC(=O)NCCN1CCC1 681329306 487018424 /nfs/dbraw/zinc/01/84/24/487018424.db2.gz MZVOYPLEDFXSQD-UHFFFAOYSA-N 0 1 199.254 -1.056 10 0 AAAEMN Cn1nnnc1NC[C@H]1COCCN1 236086976 487106996 /nfs/dbraw/zinc/10/69/96/487106996.db2.gz HRKDCVJCJDXBHT-LURJTMIESA-N 0 1 198.230 -1.390 10 0 AAAEMN Cn1nnnc1NC[C@@H]1COCCN1 236086793 487107343 /nfs/dbraw/zinc/10/73/43/487107343.db2.gz HRKDCVJCJDXBHT-ZCFIWIBFSA-N 0 1 198.230 -1.390 10 0 AAAEMN C[C@@H]1CNCCN1C(=O)CC(N)=O 306471946 487157872 /nfs/dbraw/zinc/15/78/72/487157872.db2.gz SFLQWBPGXAKHMP-ZCFIWIBFSA-N 0 1 185.227 -1.318 10 0 AAAEMN CO[C@@]1(CO)CCN(c2nn[nH]n2)C1 693659632 1441461387 /nfs/dbraw/zinc/46/13/87/1441461387.db2.gz OLJGNBQUKBNYDS-ZETCQYMHSA-N 0 1 199.214 -1.213 10 0 AAAEMN C1OCC2COCC1N2c1nn[nH]n1 693733210 1441462245 /nfs/dbraw/zinc/46/22/45/1441462245.db2.gz KJXGPBUGEYPPFE-UHFFFAOYSA-N 0 1 197.198 -1.196 10 0 AAAEMN C[C@@H](c1nnn[n-]1)N(C)C(=O)C[NH3+] 707219247 1441482386 /nfs/dbraw/zinc/48/23/86/1441482386.db2.gz CKPDYADSDACZDM-BYPYZUCNSA-N 0 1 184.203 -1.322 10 0 AAAEMN C[C@H](NC(=O)C=CC[NH3+])c1nnn[n-]1 308590828 1441492744 /nfs/dbraw/zinc/49/27/44/1441492744.db2.gz OSJWNRSVOVHCFX-HRJJCQLASA-N 0 1 196.214 -1.108 10 0 AAAEMN [NH3+][C@H]1COC[C@@H]1C(=O)Nc1nnn[n-]1 709789375 1441507025 /nfs/dbraw/zinc/50/70/25/1441507025.db2.gz BUNAUGYNGNBALL-IMJSIDKUSA-N 0 1 198.186 -1.888 10 0 AAAEMN NC(=O)[C@H]1CCCN1c1nn[nH]n1 206965249 1441511873 /nfs/dbraw/zinc/51/18/73/1441511873.db2.gz COCUZQKXNFYFFQ-SCSAIBSYSA-N 0 1 182.187 -1.346 10 0 AAAEMN COC(=O)C[C@H](C[NH3+])c1nn[n-]n1 260991434 1441521508 /nfs/dbraw/zinc/52/15/08/1441521508.db2.gz QGIBTUAYAKEJHL-SCSAIBSYSA-N 0 1 185.187 -1.195 10 0 AAAEMN [NH3+][C@H]1C[C@H](CNC(=O)c2nn[n-]n2)C1 715133874 1441733632 /nfs/dbraw/zinc/73/36/32/1441733632.db2.gz JTONBEIVGLGARY-URHBZAFASA-N 0 1 196.214 -1.333 10 0 AAAEMN [NH3+][C@@H]1CON(Cc2nnn[n-]2)C1=O 958715090 1441734291 /nfs/dbraw/zinc/73/42/91/1441734291.db2.gz ZNJATPYVGHRDMH-GSVOUGTGSA-N 0 1 184.159 -2.199 10 0 AAAEMN O=C(NCC[NH+]1CCC1)c1nnn[n-]1 697418040 1441738475 /nfs/dbraw/zinc/73/84/75/1441738475.db2.gz AULDMKWRTZFMTF-UHFFFAOYSA-N 0 1 196.214 -1.365 10 0 AAAEMN NC(=O)N[C@@H]1CCN(c2nn[nH]n2)C1 693703893 1441741557 /nfs/dbraw/zinc/74/15/57/1441741557.db2.gz KXDQECNYOUIDDP-SCSAIBSYSA-N 0 1 197.202 -1.553 10 0 AAAEMN C[C@@H]1CO[C@@H](CO)CN1c1nn[nH]n1 693703928 1441741625 /nfs/dbraw/zinc/74/16/25/1441741625.db2.gz NKJOFUBDNBTUKU-PHDIDXHHSA-N 0 1 199.214 -1.214 10 0 AAAEMN C[C@H]1[NH2+]CC[C@@H]1NC(=O)c1nn[n-]n1 704702499 1441744109 /nfs/dbraw/zinc/74/41/09/1441744109.db2.gz TUACXCFPRHOAON-UHNVWZDZSA-N 0 1 196.214 -1.320 10 0 AAAEMN C[NH2+]CC(=O)N(C)Cc1nnn[n-]1 706612951 1441809521 /nfs/dbraw/zinc/80/95/21/1441809521.db2.gz GCFJDHXUEVEEJX-UHFFFAOYSA-N 0 1 184.203 -1.623 10 0 AAAEMN NCC(=O)N1CC[C@@H]1C(N)=O 757139077 582461195 /nfs/dbraw/zinc/46/11/95/582461195.db2.gz AAAHKIBKNFGWEH-SCSAIBSYSA-N 0 1 157.173 -1.969 10 0 AAAEMN NCC(=O)N1CC[C@H]1C(N)=O 757139066 582461411 /nfs/dbraw/zinc/46/14/11/582461411.db2.gz AAAHKIBKNFGWEH-BYPYZUCNSA-N 0 1 157.173 -1.969 10 0 AAAEMN NC(=O)[C@H]1CC[N@@H+]1C[C@H](O)C(=O)[O-] 757140822 582461953 /nfs/dbraw/zinc/46/19/53/582461953.db2.gz FNCZUJULDRPGNH-UHNVWZDZSA-N 0 1 188.183 -2.009 10 0 AAAEMN NC(=O)[C@H]1CC[N@H+]1C[C@H](O)C(=O)[O-] 757140822 582461955 /nfs/dbraw/zinc/46/19/55/582461955.db2.gz FNCZUJULDRPGNH-UHNVWZDZSA-N 0 1 188.183 -2.009 10 0 AAAEMN NC(=O)[C@H]1CC[N@@H+]1C[C@@H](O)C(=O)[O-] 757140796 582462182 /nfs/dbraw/zinc/46/21/82/582462182.db2.gz FNCZUJULDRPGNH-RFZPGFLSSA-N 0 1 188.183 -2.009 10 0 AAAEMN NC(=O)[C@H]1CC[N@H+]1C[C@@H](O)C(=O)[O-] 757140796 582462184 /nfs/dbraw/zinc/46/21/84/582462184.db2.gz FNCZUJULDRPGNH-RFZPGFLSSA-N 0 1 188.183 -2.009 10 0 AAAEMN NC(=O)[C@@H]1CC[N@@H+]1C[C@H](O)C(=O)[O-] 757140828 582462207 /nfs/dbraw/zinc/46/22/07/582462207.db2.gz FNCZUJULDRPGNH-WHFBIAKZSA-N 0 1 188.183 -2.009 10 0 AAAEMN NC(=O)[C@@H]1CC[N@H+]1C[C@H](O)C(=O)[O-] 757140828 582462211 /nfs/dbraw/zinc/46/22/11/582462211.db2.gz FNCZUJULDRPGNH-WHFBIAKZSA-N 0 1 188.183 -2.009 10 0 AAAEMN NC(=O)[C@@H]1CC[N@@H+]1C[C@@H](O)C(=O)[O-] 757140784 582462339 /nfs/dbraw/zinc/46/23/39/582462339.db2.gz FNCZUJULDRPGNH-CRCLSJGQSA-N 0 1 188.183 -2.009 10 0 AAAEMN NC(=O)[C@@H]1CC[N@H+]1C[C@@H](O)C(=O)[O-] 757140784 582462340 /nfs/dbraw/zinc/46/23/40/582462340.db2.gz FNCZUJULDRPGNH-CRCLSJGQSA-N 0 1 188.183 -2.009 10 0 AAAEMN NC(=O)[C@H]1CCN1C(=O)C1(N)CC1 757143856 582463907 /nfs/dbraw/zinc/46/39/07/582463907.db2.gz IRQJGYJALBVTDX-RXMQYKEDSA-N 0 1 183.211 -1.436 10 0 AAAEMN NC(=O)[C@@H]1CCN1C(=O)C1(N)CC1 757143895 582463915 /nfs/dbraw/zinc/46/39/15/582463915.db2.gz IRQJGYJALBVTDX-YFKPBYRVSA-N 0 1 183.211 -1.436 10 0 AAAEMN C[C@@H](NC(=O)C=CC[NH3+])c1nnn[n-]1 308590833 1441923820 /nfs/dbraw/zinc/92/38/20/1441923820.db2.gz OSJWNRSVOVHCFX-WVSAJJKCSA-N 0 1 196.214 -1.108 10 0 AAAEMN C[C@H](NC(=O)c1nn[n-]n1)C1C[NH2+]C1 686259380 1441940420 /nfs/dbraw/zinc/94/04/20/1441940420.db2.gz JKUDRURSOHMSDM-BYPYZUCNSA-N 0 1 196.214 -1.463 10 0 AAAEMN [NH3+][C@H]1CCOC[C@H]1OCc1nnn[n-]1 686564075 1441942860 /nfs/dbraw/zinc/94/28/60/1441942860.db2.gz IVAKKHIFVNGMRC-NTSWFWBYSA-N 0 1 199.214 -1.168 10 0 AAAEMN CN1C[C@H](O)C[C@]1(C)C(N)=O 899942010 582567758 /nfs/dbraw/zinc/56/77/58/582567758.db2.gz DMDKAMVXPJVILJ-IYSWYEEDSA-N 0 1 158.201 -1.073 10 0 AAAEMN CN1C[C@H](O)C[C@@]1(C)C(N)=O 899942011 582567846 /nfs/dbraw/zinc/56/78/46/582567846.db2.gz DMDKAMVXPJVILJ-VDTYLAMSSA-N 0 1 158.201 -1.073 10 0 AAAEMN CN1C[C@@H](O)C[C@]1(C)C(N)=O 899942005 582567997 /nfs/dbraw/zinc/56/79/97/582567997.db2.gz DMDKAMVXPJVILJ-CAHLUQPWSA-N 0 1 158.201 -1.073 10 0 AAAEMN CN1C[C@@H](O)C[C@@]1(C)C(N)=O 899942009 582568146 /nfs/dbraw/zinc/56/81/46/582568146.db2.gz DMDKAMVXPJVILJ-FSPLSTOPSA-N 0 1 158.201 -1.073 10 0 AAAEMN C(NCC1C[NH2+]C1)c1nnn[n-]1 710861698 1441974802 /nfs/dbraw/zinc/97/48/02/1441974802.db2.gz OEQMOWNHGKFRNY-UHFFFAOYSA-N 0 1 168.204 -1.491 10 0 AAAEMN O=C(Nc1nnn[n-]1)[C@]12C[NH2+]C[C@H]1C2 709767426 1441984302 /nfs/dbraw/zinc/98/43/02/1441984302.db2.gz JIORYMCRRXRIMV-CLZZGJSISA-N 0 1 194.198 -1.252 10 0 AAAEMN CNC(=O)C(=O)N[C@H]1CCN(C)[C@@H]1C 902926217 582617273 /nfs/dbraw/zinc/61/72/73/582617273.db2.gz BAOJXLCKGSKKNJ-RQJHMYQMSA-N 0 1 199.254 -1.059 10 0 AAAEMN CNC(=O)C(=O)N[C@H]1CCN(C)[C@H]1C 902926214 582617280 /nfs/dbraw/zinc/61/72/80/582617280.db2.gz BAOJXLCKGSKKNJ-BQBZGAKWSA-N 0 1 199.254 -1.059 10 0 AAAEMN CNC(=O)C(=O)N[C@@H]1CCN(C)[C@H]1C 902926215 582617379 /nfs/dbraw/zinc/61/73/79/582617379.db2.gz BAOJXLCKGSKKNJ-NKWVEPMBSA-N 0 1 199.254 -1.059 10 0 AAAEMN CNC(=O)C(=O)N[C@@H]1CCN(C)[C@@H]1C 902926216 582617409 /nfs/dbraw/zinc/61/74/09/582617409.db2.gz BAOJXLCKGSKKNJ-RNFRBKRXSA-N 0 1 199.254 -1.059 10 0 AAAEMN NC(=O)N1CCN(c2nn[nH]n2)CC1 722196148 1442117593 /nfs/dbraw/zinc/11/75/93/1442117593.db2.gz JHSZDWKRDIDGKN-UHFFFAOYSA-N 0 1 197.202 -1.600 10 0 AAAEMN O=C(N[C@@H]1C[NH2+]C[C@@H]1O)c1nn[n-]n1 699899451 1442144374 /nfs/dbraw/zinc/14/43/74/1442144374.db2.gz KVLKRFQITQRYLJ-DMTCNVIQSA-N 0 1 198.186 -2.738 10 0 AAAEMN CN1CCOC[C@@H]1CNc1nn[nH]n1 700186524 1442157738 /nfs/dbraw/zinc/15/77/38/1442157738.db2.gz JABDSJYOTHYWCV-LURJTMIESA-N 0 1 198.230 -1.058 10 0 AAAEMN C[C@@]1(CO)C[C@H](O)CN1c1nn[nH]n1 699236015 1442179334 /nfs/dbraw/zinc/17/93/34/1442179334.db2.gz MUNBTAJASDIJKK-FSPLSTOPSA-N 0 1 199.214 -1.478 10 0 AAAEMN C[C@@H]([NH3+])[C@H](O)c1nn[n-]n1 211778884 1442230202 /nfs/dbraw/zinc/23/02/02/1442230202.db2.gz AVLQUKBIEZTQDA-GBXIJSLDSA-N 0 1 143.150 -1.420 10 0 AAAEMN CN(CCC(N)=O)c1nn[nH]n1 693682083 1442269884 /nfs/dbraw/zinc/26/98/84/1442269884.db2.gz FALBHVDMWCSXAS-UHFFFAOYSA-N 0 1 170.176 -1.489 10 0 AAAEMN O=C(Cn1cnnn1)Nc1c[nH]nn1 789925961 582907735 /nfs/dbraw/zinc/90/77/35/582907735.db2.gz NFGLVJLMJUZCHR-UHFFFAOYSA-N 0 1 194.158 -1.570 10 0 AAAEMN NC(=O)[C@H](N)Cc1ccncn1 757173520 582948297 /nfs/dbraw/zinc/94/82/97/582948297.db2.gz ASJSODJIRSQHEO-ZCFIWIBFSA-N 0 1 166.184 -1.168 10 0 AAAEMN NC(=O)[C@H](N)Cc1cccnn1 757173630 582948664 /nfs/dbraw/zinc/94/86/64/582948664.db2.gz NRWWMLSRFFMTPX-ZCFIWIBFSA-N 0 1 166.184 -1.168 10 0 AAAEMN NC(=O)[C@@H](N)Cc1cccnn1 757173627 582948693 /nfs/dbraw/zinc/94/86/93/582948693.db2.gz NRWWMLSRFFMTPX-LURJTMIESA-N 0 1 166.184 -1.168 10 0 AAAEMN NC(=O)[C@@H](N)Cc1ccncn1 757173517 582948924 /nfs/dbraw/zinc/94/89/24/582948924.db2.gz ASJSODJIRSQHEO-LURJTMIESA-N 0 1 166.184 -1.168 10 0 AAAEMN CCn1cc(C[C@H](N)C(N)=O)nn1 757175164 582949278 /nfs/dbraw/zinc/94/92/78/582949278.db2.gz BWTINKAHLUCLEB-LURJTMIESA-N 0 1 183.215 -1.347 10 0 AAAEMN CCn1cc(C[C@@H](N)C(N)=O)nn1 757175165 582949663 /nfs/dbraw/zinc/94/96/63/582949663.db2.gz BWTINKAHLUCLEB-ZCFIWIBFSA-N 0 1 183.215 -1.347 10 0 AAAEMN [NH3+]CC1(NC(=O)c2nn[n-]n2)COC1 705628258 1442360275 /nfs/dbraw/zinc/36/02/75/1442360275.db2.gz NOTXRRPAVSFPGQ-UHFFFAOYSA-N 0 1 198.186 -2.343 10 0 AAAEMN [NH3+][C@@H]1CCOC[C@@H]1OCc1nnn[n-]1 686564077 1442385442 /nfs/dbraw/zinc/38/54/42/1442385442.db2.gz IVAKKHIFVNGMRC-RITPCOANSA-N 0 1 199.214 -1.168 10 0 AAAEMN [NH3+]CC1(NC(=O)c2nn[n-]n2)CCC1 705622155 1442402705 /nfs/dbraw/zinc/40/27/05/1442402705.db2.gz UWWWPQJIBBUYOP-UHFFFAOYSA-N 0 1 196.214 -1.189 10 0 AAAEMN C[NH2+]CC(=O)N(C)[C@@H](C)c1nnn[n-]1 707254766 1442411033 /nfs/dbraw/zinc/41/10/33/1442411033.db2.gz SQKPMKKPSMGIBR-YFKPBYRVSA-N 0 1 198.230 -1.062 10 0 AAAEMN CON(CC[NH3+])Cc1nnn[n-]1 708830783 1442418585 /nfs/dbraw/zinc/41/85/85/1442418585.db2.gz PMEQADGYWVRKPH-UHFFFAOYSA-N 0 1 172.192 -1.478 10 0 AAAEMN CON(CC[NH3+])C(=O)c1nn[n-]n1 708829154 1442470066 /nfs/dbraw/zinc/47/00/66/1442470066.db2.gz VDODQNCLPOJJJI-UHFFFAOYSA-N 0 1 186.175 -1.838 10 0 AAAEMN C[C@@H](C[NH3+])CNC(=O)c1nn[n-]n1 697894988 1442478238 /nfs/dbraw/zinc/47/82/38/1442478238.db2.gz GCJJDQDEXMXCBR-BYPYZUCNSA-N 0 1 184.203 -1.476 10 0 AAAEMN CON(C)C(=O)CNC(CO)CO 846942627 583160908 /nfs/dbraw/zinc/16/09/08/583160908.db2.gz WEMVKICBTILMJQ-UHFFFAOYSA-N 0 1 192.215 -2.051 10 0 AAAEMN C[C@H](C(N)=O)N1C[C@H]2C(=O)OC[C@H]2C1 860157766 583282946 /nfs/dbraw/zinc/28/29/46/583282946.db2.gz BUZXPGVAHVUONL-FSDSQADBSA-N 0 1 198.222 -1.035 10 0 AAAEMN C[C@@H](C(N)=O)N1C[C@H]2C(=O)OC[C@H]2C1 860157767 583283391 /nfs/dbraw/zinc/28/33/91/583283391.db2.gz BUZXPGVAHVUONL-RRKCRQDMSA-N 0 1 198.222 -1.035 10 0 AAAEMN C[C@H]1C(=O)N=C(CN)NC1=O 118161303 583292427 /nfs/dbraw/zinc/29/24/27/583292427.db2.gz DZECAJWVKRPZHA-UHFFFAOYSA-N 0 1 155.157 -1.364 10 0 AAAEMN O=C1C=C(NNC2=NCC(=O)N2)NC1 863174857 583306442 /nfs/dbraw/zinc/30/64/42/583306442.db2.gz GNULEUDTFQRWML-UHFFFAOYSA-N 0 1 195.182 -1.580 10 0 AAAEMN OC[C@@H]1C=CCN1CCn1cnnn1 880494830 583437184 /nfs/dbraw/zinc/43/71/84/583437184.db2.gz TXWQRFSPGBQRKQ-QMMMGPOBSA-N 0 1 195.226 -1.094 10 0 AAAEMN OC[C@H]1C=CCN1CCn1cnnn1 880494829 583437200 /nfs/dbraw/zinc/43/72/00/583437200.db2.gz TXWQRFSPGBQRKQ-MRVPVSSYSA-N 0 1 195.226 -1.094 10 0 AAAEMN C[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1nn[n-]n1 702647244 1443065292 /nfs/dbraw/zinc/06/52/92/1443065292.db2.gz MMAJTTDIYJGFQH-RFZPGFLSSA-N 0 1 196.214 -1.239 10 0 AAAEMN C[C@]1(CO)C[C@H](O)CN1c1nn[nH]n1 699235999 1443167100 /nfs/dbraw/zinc/16/71/00/1443167100.db2.gz MUNBTAJASDIJKK-CAHLUQPWSA-N 0 1 199.214 -1.478 10 0 AAAEMN C[C@H](C[NH2+][C@@H]1CNOC1)c1nn[n-]n1 703367293 1443187176 /nfs/dbraw/zinc/18/71/76/1443187176.db2.gz WCAHKXPTFBGSQY-PHDIDXHHSA-N 0 1 198.230 -1.204 10 0 AAAEMN C[C@H]1[NH2+]CC[C@H]1NC(=O)c1nn[n-]n1 704702495 1443250168 /nfs/dbraw/zinc/25/01/68/1443250168.db2.gz TUACXCFPRHOAON-RFZPGFLSSA-N 0 1 196.214 -1.320 10 0 AAAEMN C[C@@H](NC(=O)c1nn[n-]n1)C1C[NH2+]C1 686259387 1443269379 /nfs/dbraw/zinc/26/93/79/1443269379.db2.gz JKUDRURSOHMSDM-SCSAIBSYSA-N 0 1 196.214 -1.463 10 0 AAAEMN CC(CO)(CO)Nc1nn[nH]n1 693740226 1443319344 /nfs/dbraw/zinc/31/93/44/1443319344.db2.gz UTQUOOBCKZYGDS-UHFFFAOYSA-N 0 1 173.176 -1.645 10 0 AAAEMN [NH3+][C@H]1CCO[C@H]1C(=O)Nc1nnn[n-]1 709919031 1443324108 /nfs/dbraw/zinc/32/41/08/1443324108.db2.gz SSJWJKTXAILQRT-IUYQGCFVSA-N 0 1 198.186 -1.746 10 0 AAAEMN C[C@@H](NC(N)=[NH2+])c1nn[n-]n1 52035806 1443360933 /nfs/dbraw/zinc/36/09/33/1443360933.db2.gz IWWPCEVVKLXHRI-UWTATZPHSA-N 0 1 155.165 -1.256 10 0 AAAEMN C[N@@H+]1CCN(c2nnn[n-]2)C[C@@H]1CO 687624755 1443394127 /nfs/dbraw/zinc/39/41/27/1443394127.db2.gz BZENEKVOTGAKTI-ZCFIWIBFSA-N 0 1 198.230 -1.688 10 0 AAAEMN C[N@H+]1CCN(c2nnn[n-]2)C[C@@H]1CO 687624755 1443394129 /nfs/dbraw/zinc/39/41/29/1443394129.db2.gz BZENEKVOTGAKTI-ZCFIWIBFSA-N 0 1 198.230 -1.688 10 0 AAAEMN CN(CCc1nn[n-]n1)C(=[NH2+])NO 707565546 1443420353 /nfs/dbraw/zinc/42/03/53/1443420353.db2.gz PWLVPKGJZOWQQF-UHFFFAOYSA-N 0 1 185.191 -1.412 10 0 AAAEMN CCOC(=O)[C@@H](C[NH3+])c1nn[n-]n1 260980308 1443434632 /nfs/dbraw/zinc/43/46/32/1443434632.db2.gz NBYOXSFIIFDWHD-BYPYZUCNSA-N 0 1 185.187 -1.195 10 0 AAAEMN COC[C@H](CO)Nc1nn[nH]n1 693743460 1443436552 /nfs/dbraw/zinc/43/65/52/1443436552.db2.gz AETFAAOZEZDWGS-BYPYZUCNSA-N 0 1 173.176 -1.381 10 0 AAAEMN [NH3+][C@H]1COC[C@H]1C(=O)Nc1nnn[n-]1 709789366 1443527197 /nfs/dbraw/zinc/52/71/97/1443527197.db2.gz BUNAUGYNGNBALL-DMTCNVIQSA-N 0 1 198.186 -1.888 10 0 AAAEMN C[C@@H](O)[C@H](O)CNc1nn[nH]n1 717401799 1443527546 /nfs/dbraw/zinc/52/75/46/1443527546.db2.gz PZRPKRRKKGSGPP-QWWZWVQMSA-N 0 1 173.176 -1.647 10 0 AAAEMN CN(c1nn[nH]n1)[C@H]1COC[C@H]1O 708095135 1443574177 /nfs/dbraw/zinc/57/41/77/1443574177.db2.gz UGDRDXSAQDIEBS-CRCLSJGQSA-N 0 1 185.187 -1.604 10 0 AAAEMN C[C@@H]1[NH2+]CC[C@H]1NC(=O)c1nn[n-]n1 700737288 1443590335 /nfs/dbraw/zinc/59/03/35/1443590335.db2.gz TUACXCFPRHOAON-CRCLSJGQSA-N 0 1 196.214 -1.320 10 0 AAAEMN COC(=O)NCCNc1nn[nH]n1 693740515 1443592689 /nfs/dbraw/zinc/59/26/89/1443592689.db2.gz YMVGJCPHVMZAIU-UHFFFAOYSA-N 0 1 186.175 -1.032 10 0 AAAEMN OCCCN(CCO)c1nn[nH]n1 693704609 1443613971 /nfs/dbraw/zinc/61/39/71/1443613971.db2.gz RUYJRIXTSJIURN-UHFFFAOYSA-N 0 1 187.203 -1.619 10 0 AAAEMN CN(Cc1nnn[n-]1)C(=O)C=CC[NH3+] 706612968 1443623022 /nfs/dbraw/zinc/62/30/22/1443623022.db2.gz GUKXBKFNMRQRFI-NSCUHMNNSA-N 0 1 196.214 -1.327 10 0 AAAEMN NS(=O)(=O)CCNc1nn[nH]n1 693679996 1443637955 /nfs/dbraw/zinc/63/79/55/1443637955.db2.gz ITLSEKDXBRYEMD-UHFFFAOYSA-N 0 1 192.204 -2.100 10 0 AAAEMN CN(c1nn[nH]n1)C(CO)CO 693728259 1443642576 /nfs/dbraw/zinc/64/25/76/1443642576.db2.gz XOIZGOHOWAVCGM-UHFFFAOYSA-N 0 1 173.176 -2.011 10 0 AAAEMN C1[NH2+]C[C@@H](c2nnn[n-]2)O1 212058437 1443676776 /nfs/dbraw/zinc/67/67/76/1443676776.db2.gz CHMZPYUXKBVMQR-VKHMYHEASA-N 0 1 141.134 -1.182 10 0 AAAEMN C[C@H]1CO[C@H](CO)CN1c1nn[nH]n1 693703930 1443685572 /nfs/dbraw/zinc/68/55/72/1443685572.db2.gz NKJOFUBDNBTUKU-WDSKDSINSA-N 0 1 199.214 -1.214 10 0 AAAEMN NC(=[NH2+])NCCc1nn[n-]n1 28239903 1443702252 /nfs/dbraw/zinc/70/22/52/1443702252.db2.gz ODAUCAURNLKWAH-UHFFFAOYSA-N 0 1 155.165 -1.775 10 0 AAAEMN C[C@@H]([NH3+])C(=O)Nc1nnn[n-]1 199400267 1443705282 /nfs/dbraw/zinc/70/52/82/1443705282.db2.gz IMRUDGHRWVCOFP-UWTATZPHSA-N 0 1 156.149 -1.515 10 0 AAAEMN CN(Cc1nnn[n-]1)C(=O)C[NH3+] 706614573 1443724116 /nfs/dbraw/zinc/72/41/16/1443724116.db2.gz VJIKXDFKAVPNSW-UHFFFAOYSA-N 0 1 170.176 -1.883 10 0 AAAEMN c1cn(CCNc2nn[nH]n2)nn1 693745327 1443748958 /nfs/dbraw/zinc/74/89/58/1443748958.db2.gz MKGCWXMUAUMXOK-UHFFFAOYSA-N 0 1 180.175 -1.097 10 0 AAAEMN C[NH2+]C[C@H](C)N(C)C(=O)c1nn[n-]n1 722177990 1443768386 /nfs/dbraw/zinc/76/83/86/1443768386.db2.gz MNKYOZCAVAXFBT-YFKPBYRVSA-N 0 1 198.230 -1.120 10 0 AAAEMN [NH3+]C1CC(C(=O)NCc2nnn[n-]2)C1 703466014 1443780029 /nfs/dbraw/zinc/78/00/29/1443780029.db2.gz JIVXGEJWWWXNOW-UHFFFAOYSA-N 0 1 196.214 -1.447 10 0 AAAEMN CN(CC(=O)NC1CC1)c1nn[nH]n1 693691293 1443784927 /nfs/dbraw/zinc/78/49/27/1443784927.db2.gz JDYDDOSPFFRQDB-UHFFFAOYSA-N 0 1 196.214 -1.086 10 0 AAAEMN COCCN(CCO)c1nn[nH]n1 693754807 1443849851 /nfs/dbraw/zinc/84/98/51/1443849851.db2.gz FGZLTXROPJUYGP-UHFFFAOYSA-N 0 1 187.203 -1.355 10 0 AAAEMN [NH3+]CC[C@@H](O)c1nnn[n-]1 211779214 1443858687 /nfs/dbraw/zinc/85/86/87/1443858687.db2.gz GLKYUJWGYHZKNN-GSVOUGTGSA-N 0 1 143.150 -1.418 10 0 AAAEMN C[NH2+]CC(=O)N(C)[C@H](C)c1nnn[n-]1 707254765 1443863146 /nfs/dbraw/zinc/86/31/46/1443863146.db2.gz SQKPMKKPSMGIBR-RXMQYKEDSA-N 0 1 198.230 -1.062 10 0 AAAEMN C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1nn[n-]n1 721921747 1443863189 /nfs/dbraw/zinc/86/31/89/1443863189.db2.gz UWUWMGHSJIGCHZ-UHNVWZDZSA-N 0 1 196.214 -1.463 10 0 AAAEMN C[C@H]([NH3+])CC(=O)N(C)Cc1nnn[n-]1 706613470 1443922534 /nfs/dbraw/zinc/92/25/34/1443922534.db2.gz MMBZDRRJISDZBJ-YFKPBYRVSA-N 0 1 198.230 -1.105 10 0 AAAEMN NC(=O)NCCNc1nn[nH]n1 693692213 1443941382 /nfs/dbraw/zinc/94/13/82/1443941382.db2.gz QTNQAQVLJJYQLG-UHFFFAOYSA-N 0 1 171.164 -1.720 10 0 AAAEMN C(c1nnn[n-]1)N1CC2(C[NH2+]C2)C1 708038752 1443960859 /nfs/dbraw/zinc/96/08/59/1443960859.db2.gz AXWPSTSHTVHEDI-UHFFFAOYSA-N 0 1 180.215 -1.395 10 0 AAAEMN NC(=O)[C@@H](O)CNc1nn[nH]n1 693696441 1444010099 /nfs/dbraw/zinc/01/00/99/1444010099.db2.gz NNWRWWQBIORVQS-REOHCLBHSA-N 0 1 172.148 -2.542 10 0 AAAEMN CN(C)CC(=O)NC[C@](C)(O)CO 167878950 490059614 /nfs/dbraw/zinc/05/96/14/490059614.db2.gz KTMHOMMPCOAIHJ-QMMMGPOBSA-N 0 1 190.243 -1.593 10 0 AAAEMN CN(C)CC(=O)NC[C@@](C)(O)CO 167878845 490059694 /nfs/dbraw/zinc/05/96/94/490059694.db2.gz KTMHOMMPCOAIHJ-MRVPVSSYSA-N 0 1 190.243 -1.593 10 0 AAAEMN O=C1CC[N@@H+](CCO)CCN1 216303289 490067179 /nfs/dbraw/zinc/06/71/79/490067179.db2.gz OVIAVSHSQTWBMP-UHFFFAOYSA-N 0 1 158.201 -1.199 10 0 AAAEMN CN(C)C(=O)CNC(=O)c1ncn[nH]1 87441026 491031064 /nfs/dbraw/zinc/03/10/64/491031064.db2.gz CEJPFIYCDJFNJS-UHFFFAOYSA-N 0 1 197.198 -1.377 10 0 AAAEMN CN(C)C(=O)CNC(=O)c1nc[nH]n1 87441026 491031065 /nfs/dbraw/zinc/03/10/65/491031065.db2.gz CEJPFIYCDJFNJS-UHFFFAOYSA-N 0 1 197.198 -1.377 10 0 AAAEMN O=C(N[C@@H]1C[C@H]1CO)c1ncn[nH]1 306788886 491055847 /nfs/dbraw/zinc/05/58/47/491055847.db2.gz XNJOXXIVEPEUBD-CRCLSJGQSA-N 0 1 182.183 -1.085 10 0 AAAEMN O=C(N[C@@H]1C[C@H]1CO)c1nc[nH]n1 306788886 491055848 /nfs/dbraw/zinc/05/58/48/491055848.db2.gz XNJOXXIVEPEUBD-CRCLSJGQSA-N 0 1 182.183 -1.085 10 0 AAAEMN OCCN1CCN2CCOC[C@H]2C1 307745822 491069761 /nfs/dbraw/zinc/06/97/61/491069761.db2.gz SUVRKUXTIDAHQJ-SECBINFHSA-N 0 1 186.255 -1.005 10 0 AAAEMN OCCN1CCN2CCOC[C@@H]2C1 307745823 491069850 /nfs/dbraw/zinc/06/98/50/491069850.db2.gz SUVRKUXTIDAHQJ-VIFPVBQESA-N 0 1 186.255 -1.005 10 0 AAAEMN C[C@@H](Nc1nn[nH]n1)[C@H](O)CO 698948482 1446092703 /nfs/dbraw/zinc/09/27/03/1446092703.db2.gz DRAXECTWPQFUDB-QWWZWVQMSA-N 0 1 173.176 -1.647 10 0 AAAEMN C[N@@H+]1CC[C@H]1CNC(=O)c1nnn[n-]1 712303847 1446131455 /nfs/dbraw/zinc/13/14/55/1446131455.db2.gz ICQYDFRUWGKOSI-YFKPBYRVSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[N@H+]1CC[C@H]1CNC(=O)c1nnn[n-]1 712303847 1446131460 /nfs/dbraw/zinc/13/14/60/1446131460.db2.gz ICQYDFRUWGKOSI-YFKPBYRVSA-N 0 1 196.214 -1.366 10 0 AAAEMN CN(c1nn[nH]n1)[C@H]1C[C@@H](C(N)=O)C1 704267965 1446169003 /nfs/dbraw/zinc/16/90/03/1446169003.db2.gz NFGIONLKLLBXLP-SYDPRGILSA-N 0 1 196.214 -1.100 10 0 AAAEMN CCOC(=O)[C@@H]([NH3+])Cc1nnn[n-]1 261002252 1446215420 /nfs/dbraw/zinc/21/54/20/1446215420.db2.gz SYSOETCOCSQCGG-BYPYZUCNSA-N 0 1 185.187 -1.367 10 0 AAAEMN CNC(=O)CC1CN(c2nn[nH]n2)C1 693675597 1446224865 /nfs/dbraw/zinc/22/48/65/1446224865.db2.gz DGDXIEKLEOIQCY-UHFFFAOYSA-N 0 1 196.214 -1.228 10 0 AAAEMN CCCN(CC(N)=O)c1nn[nH]n1 693760314 1446242701 /nfs/dbraw/zinc/24/27/01/1446242701.db2.gz VEVLGJFNWQNNJP-UHFFFAOYSA-N 0 1 184.203 -1.099 10 0 AAAEMN CCC(CO)(CO)Nc1nn[nH]n1 693758033 1446267026 /nfs/dbraw/zinc/26/70/26/1446267026.db2.gz BAOAGJJDOAVAJP-UHFFFAOYSA-N 0 1 187.203 -1.255 10 0 AAAEMN [NH3+]C[C@@H](O)c1nn[n-]n1 211654894 1446318250 /nfs/dbraw/zinc/31/82/50/1446318250.db2.gz OWTGGMKCEONUIW-UWTATZPHSA-N 0 1 129.123 -1.808 10 0 AAAEMN CCOC(=O)[C@H]([NH3+])Cc1nnn[n-]1 261002253 1446321808 /nfs/dbraw/zinc/32/18/08/1446321808.db2.gz SYSOETCOCSQCGG-SCSAIBSYSA-N 0 1 185.187 -1.367 10 0 AAAEMN C[C@H](O)CN(CCO)c1nn[nH]n1 693704496 1446345605 /nfs/dbraw/zinc/34/56/05/1446345605.db2.gz PPSCAIMGYPYICY-YFKPBYRVSA-N 0 1 187.203 -1.621 10 0 AAAEMN C[C@@H]([NH3+])C(=O)N(C)Cc1nnn[n-]1 706614142 1446372254 /nfs/dbraw/zinc/37/22/54/1446372254.db2.gz SGKUDTBKTLTJCO-SCSAIBSYSA-N 0 1 184.203 -1.495 10 0 AAAEMN NC(=O)[C@H]1CCN1c1nn[nH]n1 757139926 1446410958 /nfs/dbraw/zinc/41/09/58/1446410958.db2.gz DHAUXHAYCQDSGO-GSVOUGTGSA-N 0 1 168.160 -1.736 10 0 AAAEMN CN1CCOC[C@H]1CNc1nn[nH]n1 700186525 1446419520 /nfs/dbraw/zinc/41/95/20/1446419520.db2.gz JABDSJYOTHYWCV-ZCFIWIBFSA-N 0 1 198.230 -1.058 10 0 AAAEMN Cn1nnc(C(=O)Nc2c[nH]nn2)n1 1633259533 1188747430 /nfs/dbraw/zinc/74/74/30/1188747430.db2.gz XVOFXSCSVCEMCC-UHFFFAOYSA-N 0 1 194.158 -1.420 10 0 AAAEMN C[C@@H]([NH2+][C@H]1CNOC1)c1nnn[n-]1 703334733 1446421474 /nfs/dbraw/zinc/42/14/74/1446421474.db2.gz MZVLATSWGJRPGL-UHNVWZDZSA-N 0 1 184.203 -1.246 10 0 AAAEMN CN(C)CC(=O)N1CC(CO)C1 167875613 1188781591 /nfs/dbraw/zinc/78/15/91/1188781591.db2.gz DCIZSTWKWYOSTR-UHFFFAOYSA-N 0 1 172.228 -1.001 10 0 AAAEMN O=C(N[C@@H]1COC[C@@H]1O)c1ncn[nH]1 306246635 1188797047 /nfs/dbraw/zinc/79/70/47/1188797047.db2.gz DLBAUUSFCQQCOV-UHNVWZDZSA-N 0 1 198.182 -1.706 10 0 AAAEMN O=C(N[C@@H]1COC[C@@H]1O)c1nc[nH]n1 306246635 1188797049 /nfs/dbraw/zinc/79/70/49/1188797049.db2.gz DLBAUUSFCQQCOV-UHNVWZDZSA-N 0 1 198.182 -1.706 10 0 AAAEMN NC(=O)CC(=O)NCCN1CCC1 379376351 1188817487 /nfs/dbraw/zinc/81/74/87/1188817487.db2.gz SVHFZVSHTUWNSB-UHFFFAOYSA-N 0 1 185.227 -1.316 10 0 AAAEMN C[C@@H](NCc1nnn[n-]1)C1C[NH2+]C1 686244232 1446492971 /nfs/dbraw/zinc/49/29/71/1446492971.db2.gz DSVBYQXMRAGNBU-RXMQYKEDSA-N 0 1 182.231 -1.103 10 0 AAAEMN CN(Cc1nc(=O)n(C)[n-]1)C1C[NH2+]C1 1326583133 1188835661 /nfs/dbraw/zinc/83/56/61/1188835661.db2.gz FWKXKTZFPPEQNG-UHFFFAOYSA-N 0 1 197.242 -1.488 10 0 AAAEMN O[C@H]1CN(Cc2c[nH]nn2)CC[C@H]1O 1336809932 1188839217 /nfs/dbraw/zinc/83/92/17/1188839217.db2.gz YHQGPZDZFFIBMC-SFYZADRCSA-N 0 1 198.226 -1.268 10 0 AAAEMN NC(=O)CNC(=O)c1[nH]ncc1F 1629518671 1188848371 /nfs/dbraw/zinc/84/83/71/1188848371.db2.gz GZTDXFQLHSCOTJ-UHFFFAOYSA-N 0 1 186.146 -1.236 10 0 AAAEMN C([NH2+][C@@H]1CNOC1)c1nnn[n-]1 705581605 1446520929 /nfs/dbraw/zinc/52/09/29/1446520929.db2.gz KBSZJYGGQQQZHA-SCSAIBSYSA-N 0 1 170.176 -1.807 10 0 AAAEMN OC[C@H]1CN(c2nn[nH]n2)CC[C@H]1O 703365976 1446524568 /nfs/dbraw/zinc/52/45/68/1446524568.db2.gz RZTHUKJIHXSEEA-PHDIDXHHSA-N 0 1 199.214 -1.621 10 0 AAAEMN CCNC(=O)CN(C)c1nn[nH]n1 693696924 1446567782 /nfs/dbraw/zinc/56/77/82/1446567782.db2.gz VKQOBDNPWFARHJ-UHFFFAOYSA-N 0 1 184.203 -1.228 10 0 AAAEMN OC[C@@H]1CN(c2nn[nH]n2)C[C@@H]1CO 704779976 1446664292 /nfs/dbraw/zinc/66/42/92/1446664292.db2.gz NHLWABCYNTUMES-OLQVQODUSA-N 0 1 199.214 -1.763 10 0 AAAEMN C[C@@H]1CN(c2nn[nH]n2)C[C@H](CO)O1 693711271 1446746769 /nfs/dbraw/zinc/74/67/69/1446746769.db2.gz PGJYURXCTHYHER-PHDIDXHHSA-N 0 1 199.214 -1.214 10 0 AAAEMN CNC(=O)NCCNc1nn[nH]n1 693678470 1446782514 /nfs/dbraw/zinc/78/25/14/1446782514.db2.gz SPABYGCWKUUMLL-UHFFFAOYSA-N 0 1 185.191 -1.459 10 0 AAAEMN C[C@H](O)[C@@H](O)CNc1nn[nH]n1 717401797 1446951019 /nfs/dbraw/zinc/95/10/19/1446951019.db2.gz PZRPKRRKKGSGPP-IMJSIDKUSA-N 0 1 173.176 -1.647 10 0 AAAEMN [NH2+]=C(NO)N1CC[C@H](c2nn[n-]n2)C1 720655742 1446962155 /nfs/dbraw/zinc/96/21/55/1446962155.db2.gz PCESYWWDASIDKZ-BYPYZUCNSA-N 0 1 197.202 -1.097 10 0 AAAEMN C[NH2+]C[C@@H](O)c1nn[n-]n1 211779550 1446997839 /nfs/dbraw/zinc/99/78/39/1446997839.db2.gz ZSAUJLRMICZUFS-GSVOUGTGSA-N 0 1 143.150 -1.548 10 0 AAAEMN [NH3+][C@H]1CON(Cc2nnn[n-]2)C1=O 958715091 1447005968 /nfs/dbraw/zinc/00/59/68/1447005968.db2.gz ZNJATPYVGHRDMH-VKHMYHEASA-N 0 1 184.159 -2.199 10 0 AAAEMN C[NH+](C)C[C@@H](N)C(=O)Nc1nnn[n-]1 709762842 1447056407 /nfs/dbraw/zinc/05/64/07/1447056407.db2.gz ZISQIOJDKKFGSY-SCSAIBSYSA-N 0 1 199.218 -1.973 10 0 AAAEMN C[C@@H](CC(N)=O)Nc1nn[nH]n1 693659690 1447083198 /nfs/dbraw/zinc/08/31/98/1447083198.db2.gz PRCFJWOVGAGLQB-VKHMYHEASA-N 0 1 170.176 -1.125 10 0 AAAEMN C[C@H]1CN(c2nn[nH]n2)C[C@@H](CO)O1 693711285 1447145074 /nfs/dbraw/zinc/14/50/74/1447145074.db2.gz PGJYURXCTHYHER-WDSKDSINSA-N 0 1 199.214 -1.214 10 0 AAAEMN CNC(=O)CCN(C)c1nn[nH]n1 693758837 1447205769 /nfs/dbraw/zinc/20/57/69/1447205769.db2.gz KGJXBAXGYBXWLF-UHFFFAOYSA-N 0 1 184.203 -1.228 10 0 AAAEMN COC[C@@H](C[NH3+])NCc1nnn[n-]1 708765893 1447213260 /nfs/dbraw/zinc/21/32/60/1447213260.db2.gz MNSQCWKCHOIREG-RXMQYKEDSA-N 0 1 186.219 -1.737 10 0 AAAEMN C[C@@H](C(N)=O)N(C)c1nn[nH]n1 711113051 1447250251 /nfs/dbraw/zinc/25/02/51/1447250251.db2.gz OUVUFVMWELPXNS-VKHMYHEASA-N 0 1 170.176 -1.490 10 0 AAAEMN [NH3+][C@H]1CCO[C@@H]1C(=O)Nc1nnn[n-]1 709919030 1447254089 /nfs/dbraw/zinc/25/40/89/1447254089.db2.gz SSJWJKTXAILQRT-IMJSIDKUSA-N 0 1 198.186 -1.746 10 0 AAAEMN C[C@H]([NH2+][C@H]1CNOC1)c1nnn[n-]1 703334734 1447275385 /nfs/dbraw/zinc/27/53/85/1447275385.db2.gz MZVLATSWGJRPGL-WHFBIAKZSA-N 0 1 184.203 -1.246 10 0 AAAEMN OCC1(CNc2nn[nH]n2)COC1 717680913 1447286070 /nfs/dbraw/zinc/28/60/70/1447286070.db2.gz IMVQSSRQKMPKJP-UHFFFAOYSA-N 0 1 185.187 -1.380 10 0 AAAEMN [NH3+][C@@H]1COC[C@H]1C(=O)Nc1nnn[n-]1 709789378 1449095810 /nfs/dbraw/zinc/09/58/10/1449095810.db2.gz BUNAUGYNGNBALL-QWWZWVQMSA-N 0 1 198.186 -1.888 10 0 AAAEMN C[NH2+][C@@H](C)CCNC(=O)c1nn[n-]n1 722172045 1449098929 /nfs/dbraw/zinc/09/89/29/1449098929.db2.gz HZYBMHHLHZXXLC-YFKPBYRVSA-N 0 1 198.230 -1.073 10 0 AAAEMN OC[C@@H]1CN(c2nn[nH]n2)CC[C@@H]1O 703365981 1449111984 /nfs/dbraw/zinc/11/19/84/1449111984.db2.gz RZTHUKJIHXSEEA-WDSKDSINSA-N 0 1 199.214 -1.621 10 0 AAAEMN [NH3+][C@@H]1CN(c2nnn[n-]2)C1=O 196835462 1449271333 /nfs/dbraw/zinc/27/13/33/1449271333.db2.gz GBIYYQFNXQBOOA-UWTATZPHSA-N 0 1 154.133 -2.126 10 0 AAAEMN C[C@H]([NH2+][C@@H]1CNOC1)c1nnn[n-]1 703334730 1449293866 /nfs/dbraw/zinc/29/38/66/1449293866.db2.gz MZVLATSWGJRPGL-CRCLSJGQSA-N 0 1 184.203 -1.246 10 0 AAAEMN C[C@@H](NC(=O)C[NH+](C)C)c1nnn[n-]1 235168798 1449473213 /nfs/dbraw/zinc/47/32/13/1449473213.db2.gz BIKVCRVWSCRWNV-RXMQYKEDSA-N 0 1 198.230 -1.062 10 0 AAAEMN C[C@@H](Nc1nn[nH]n1)[C@@H](O)CO 698948479 1449559008 /nfs/dbraw/zinc/55/90/08/1449559008.db2.gz DRAXECTWPQFUDB-DMTCNVIQSA-N 0 1 173.176 -1.647 10 0 AAAEMN COC(=O)C[C@@H](C[NH3+])c1nn[n-]n1 260991433 1449633503 /nfs/dbraw/zinc/63/35/03/1449633503.db2.gz QGIBTUAYAKEJHL-BYPYZUCNSA-N 0 1 185.187 -1.195 10 0 AAAEMN CN1CC[C@H]1Cn1[n-]nnc1=[NH2+] 642852361 1449751436 /nfs/dbraw/zinc/75/14/36/1449751436.db2.gz PCVKCKCMFOYECB-YFKPBYRVSA-N 0 1 168.204 -1.210 10 0 AAAEMN NC(=O)[C@@H]1CCN1c1nn[nH]n1 757139944 1449847517 /nfs/dbraw/zinc/84/75/17/1449847517.db2.gz DHAUXHAYCQDSGO-VKHMYHEASA-N 0 1 168.160 -1.736 10 0 AAAEMN CN1CC[C@@H]1Cn1[n-]nnc1=[NH2+] 642852360 1449885412 /nfs/dbraw/zinc/88/54/12/1449885412.db2.gz PCVKCKCMFOYECB-RXMQYKEDSA-N 0 1 168.204 -1.210 10 0 AAAEMN NC(=O)C[C@@H]1CCN(c2nn[nH]n2)C1 693704541 1449903677 /nfs/dbraw/zinc/90/36/77/1449903677.db2.gz QLOGVESBYPPDJA-YFKPBYRVSA-N 0 1 196.214 -1.099 10 0 AAAEMN [NH3+]C[C@@H]1C[C@@H]1C(=O)Nc1nnn[n-]1 715193999 1449932786 /nfs/dbraw/zinc/93/27/86/1449932786.db2.gz DNROKIFADZJXFA-IMJSIDKUSA-N 0 1 182.187 -1.267 10 0 AAAEMN c1nnn(CCNc2nn[nH]n2)n1 693713930 1449952399 /nfs/dbraw/zinc/95/23/99/1449952399.db2.gz REONWIUDPGBXJU-UHFFFAOYSA-N 0 1 181.163 -1.702 10 0 AAAEMN [NH3+][C@H]1COCC[C@@H]1OCc1nnn[n-]1 724849414 1449994605 /nfs/dbraw/zinc/99/46/05/1449994605.db2.gz KDAROAZCJLFXFX-WDSKDSINSA-N 0 1 199.214 -1.168 10 0 AAAEMN C[C@@H](O)[C@@H](CO)NC(=O)CN(C)C 395691339 698034979 /nfs/dbraw/zinc/03/49/79/698034979.db2.gz URIPJYXBHRGIQD-RNFRBKRXSA-N 0 1 190.243 -1.594 10 0 AAAEMN CN1CC(C(=O)N2CC(O)C2)=NC1=O 606271464 698050767 /nfs/dbraw/zinc/05/07/67/698050767.db2.gz JWDRQWLQEOJIOT-UHFFFAOYSA-N 0 1 197.194 -1.058 10 0 AAAEMN CCO[N-]C(=O)[C@@H]([NH3+])CN(C)C 705418781 698052968 /nfs/dbraw/zinc/05/29/68/698052968.db2.gz IUFJQQRZSNJULH-LURJTMIESA-N 0 1 175.232 -1.057 10 0 AAAEMN C[C@H](O)[C@H](O)CNC(=O)CN(C)C 717392130 698062962 /nfs/dbraw/zinc/06/29/62/698062962.db2.gz IJMSQPAIQAOELZ-NKWVEPMBSA-N 0 1 190.243 -1.594 10 0 AAAEMN C[C@@H](O)[C@@H](O)CNC(=O)CN(C)C 717392133 698062988 /nfs/dbraw/zinc/06/29/88/698062988.db2.gz IJMSQPAIQAOELZ-RQJHMYQMSA-N 0 1 190.243 -1.594 10 0 AAAEMN C[C@@H](O)[C@H](O)CNC(=O)CN(C)C 717392131 698063041 /nfs/dbraw/zinc/06/30/41/698063041.db2.gz IJMSQPAIQAOELZ-RNFRBKRXSA-N 0 1 190.243 -1.594 10 0 AAAEMN C[C@H](O)[C@@H](O)CNC(=O)CN(C)C 717392129 698063217 /nfs/dbraw/zinc/06/32/17/698063217.db2.gz IJMSQPAIQAOELZ-BQBZGAKWSA-N 0 1 190.243 -1.594 10 0 AAAEMN CN(C)CC(=O)NCc1cnn(C)n1 805204265 698101584 /nfs/dbraw/zinc/10/15/84/698101584.db2.gz NAIJNXOXAKPQSM-UHFFFAOYSA-N 0 1 197.242 -1.007 10 0 AAAEMN Nc1ncc(N2CC[NH2+]CC2)c(=O)[n-]1 90587597 132177748 /nfs/dbraw/zinc/17/77/48/132177748.db2.gz QCKHTVONIIKNMD-UHFFFAOYSA-N 0 1 195.226 -1.238 10 0 AAAEMN CN(C)[C@H]1CS(=O)(=O)C[C@@H]1N 31989969 343095229 /nfs/dbraw/zinc/09/52/29/343095229.db2.gz MWXSSKQWRNFBEA-WDSKDSINSA-N 0 1 178.257 -1.328 10 0 AAAEMN N[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O 44028836 343260018 /nfs/dbraw/zinc/26/00/18/343260018.db2.gz RQBSUMJKSOSGJJ-QMKXCQHVSA-N 0 1 149.146 -2.616 10 0 AAAEMN NC(=O)[C@@H](N)CN1CCC(=O)CC1 127892448 343821068 /nfs/dbraw/zinc/82/10/68/343821068.db2.gz HQLXOZPPBJSGMD-ZETCQYMHSA-N 0 1 185.227 -1.536 10 0 AAAEMN Cn1nc(CN)nc1N 128309795 343828927 /nfs/dbraw/zinc/82/89/27/343828927.db2.gz PNVDKESNJNTRHW-UHFFFAOYSA-N 0 1 127.151 -1.144 10 0 AAAEMN Cn1nc(C[C@H]2COCCN2)nc1N 128338586 343829452 /nfs/dbraw/zinc/82/94/52/343829452.db2.gz GGYUSIDLBCNHJY-LURJTMIESA-N 0 1 197.242 -1.072 10 0 AAAEMN C1NCC2(CNNC2)N1 39095241 166109665 /nfs/dbraw/zinc/10/96/65/166109665.db2.gz HWXBYUZLIZRWSQ-UHFFFAOYSA-N 0 1 128.179 -2.017 10 0 AAAEMN CC(=O)N1CCCN1C(=O)CN 39069453 166262016 /nfs/dbraw/zinc/26/20/16/166262016.db2.gz NRQZZZFAJAGVCN-UHFFFAOYSA-N 0 1 171.200 -1.059 10 0 AAAEMN C[N@H+]1CCC[C@]2(C1)NC(=N)NC2=O 133410542 343918374 /nfs/dbraw/zinc/91/83/74/343918374.db2.gz HEGYGUYSAKWILU-MRVPVSSYSA-N 0 1 182.227 -1.105 10 0 AAAEMN CC(=O)NCCN(CCO)CCO 34368836 166272496 /nfs/dbraw/zinc/27/24/96/166272496.db2.gz HAQSUAMGWQRIKC-UHFFFAOYSA-N 0 1 190.243 -1.591 10 0 AAAEMN CC(=O)NCSC[C@@H](N)C(N)=O 33609439 166275692 /nfs/dbraw/zinc/27/56/92/166275692.db2.gz XQQFETKFPSFQAX-RXMQYKEDSA-N 0 1 191.256 -1.374 10 0 AAAEMN CC(O)=C(O)C(=O)CO 38809873 166309155 /nfs/dbraw/zinc/30/91/55/166309155.db2.gz LBDLZPKXTMMVEW-YFKPBYRVSA-N 0 1 132.115 -1.502 10 0 AAAEMN CC(C)(N[C@@H]1COC[C@@H]1O)C(N)=O 40674847 166407971 /nfs/dbraw/zinc/40/79/71/166407971.db2.gz SELOITIJHNLLBU-RITPCOANSA-N 0 1 188.227 -1.400 10 0 AAAEMN CC1=C(C(N)=O)[C@](C)(N)CC(=O)N1 90660667 166713557 /nfs/dbraw/zinc/71/35/57/166713557.db2.gz LHDXJPNRNDAPTK-MRVPVSSYSA-N 0 1 183.211 -1.017 10 0 AAAEMN CC1=C(C(N)=O)[C@@](C)(N)CC(=O)N1 90660665 166713601 /nfs/dbraw/zinc/71/36/01/166713601.db2.gz LHDXJPNRNDAPTK-QMMMGPOBSA-N 0 1 183.211 -1.017 10 0 AAAEMN CCN(C)C(=O)C(=O)N1CCNCC1 37079211 167130421 /nfs/dbraw/zinc/13/04/21/167130421.db2.gz NAMODGKOYGHRLT-UHFFFAOYSA-N 0 1 199.254 -1.104 10 0 AAAEMN CCN(CCO)CC(=O)NC(N)=O 49754312 167183146 /nfs/dbraw/zinc/18/31/46/167183146.db2.gz TYSXSAQGQAUXQF-UHFFFAOYSA-N 0 1 189.215 -1.505 10 0 AAAEMN CCNC(=O)C(=O)N1CCNCC1 34963038 167235228 /nfs/dbraw/zinc/23/52/28/167235228.db2.gz HMKIBNADLUVXQS-UHFFFAOYSA-N 0 1 185.227 -1.446 10 0 AAAEMN CCNC(=O)CNC(C)(C)C(N)=O 40675181 167236192 /nfs/dbraw/zinc/23/61/92/167236192.db2.gz OFIGDVQQMDYZBL-UHFFFAOYSA-N 0 1 187.243 -1.024 10 0 AAAEMN CCNC(=O)CN[C@@H](C)C(=O)NC 35140715 167236655 /nfs/dbraw/zinc/23/66/55/167236655.db2.gz SZCFGONIOVAFLR-LURJTMIESA-N 0 1 187.243 -1.153 10 0 AAAEMN CCNC(=O)CN[C@@H]1COC[C@@H]1O 37892091 167236860 /nfs/dbraw/zinc/23/68/60/167236860.db2.gz BMWKXRYXVBSQAX-RQJHMYQMSA-N 0 1 188.227 -1.528 10 0 AAAEMN CCNC(=O)CN[C@H](C)C(=O)NC 35140716 167237353 /nfs/dbraw/zinc/23/73/53/167237353.db2.gz SZCFGONIOVAFLR-ZCFIWIBFSA-N 0 1 187.243 -1.153 10 0 AAAEMN CCNC(=O)CNCC(=O)N(C)C 37116293 167237480 /nfs/dbraw/zinc/23/74/80/167237480.db2.gz RFJODCMUSZWZBY-UHFFFAOYSA-N 0 1 187.243 -1.200 10 0 AAAEMN CCNC(=O)CN[C@H](C)C(N)=O 35142039 167237631 /nfs/dbraw/zinc/23/76/31/167237631.db2.gz VIKXKOFZGLVAJO-RXMQYKEDSA-N 0 1 173.216 -1.414 10 0 AAAEMN CCNC(=O)CNC(=O)CN 35138329 167238157 /nfs/dbraw/zinc/23/81/57/167238157.db2.gz GRMAZAMCUCVSFJ-UHFFFAOYSA-N 0 1 159.189 -1.803 10 0 AAAEMN CCNC(=O)CN[C@H]1COC[C@@H]1O 37892092 167238181 /nfs/dbraw/zinc/23/81/81/167238181.db2.gz BMWKXRYXVBSQAX-BQBZGAKWSA-N 0 1 188.227 -1.528 10 0 AAAEMN CCNC(=O)CN[C@@H]1COC[C@H]1O 37892093 167238458 /nfs/dbraw/zinc/23/84/58/167238458.db2.gz BMWKXRYXVBSQAX-RNFRBKRXSA-N 0 1 188.227 -1.528 10 0 AAAEMN CCNC(=O)CN[C@@H](C)C(N)=O 35142036 167238536 /nfs/dbraw/zinc/23/85/36/167238536.db2.gz VIKXKOFZGLVAJO-YFKPBYRVSA-N 0 1 173.216 -1.414 10 0 AAAEMN CCNC(=O)CN[C@H]1COC[C@H]1O 37892094 167239212 /nfs/dbraw/zinc/23/92/12/167239212.db2.gz BMWKXRYXVBSQAX-NKWVEPMBSA-N 0 1 188.227 -1.528 10 0 AAAEMN CCNC(=O)[C@@H](C)N[C@@H](C)C(N)=O 35140108 167245939 /nfs/dbraw/zinc/24/59/39/167245939.db2.gz RYPUGUIUFGNIPJ-NTSWFWBYSA-N 0 1 187.243 -1.026 10 0 AAAEMN CCNC(=O)[C@@H](C)NCC(=O)NC 37207682 167246580 /nfs/dbraw/zinc/24/65/80/167246580.db2.gz IRJVAIPJHPERNH-ZCFIWIBFSA-N 0 1 187.243 -1.153 10 0 AAAEMN CCNC(=O)[C@@H](C)N[C@H](C)C(N)=O 35140114 167247098 /nfs/dbraw/zinc/24/70/98/167247098.db2.gz RYPUGUIUFGNIPJ-PHDIDXHHSA-N 0 1 187.243 -1.026 10 0 AAAEMN CCNC(=O)[C@@H](C)NCC(N)=O 20360759 167248248 /nfs/dbraw/zinc/24/82/48/167248248.db2.gz FRYZJQQHHDAEAK-RXMQYKEDSA-N 0 1 173.216 -1.414 10 0 AAAEMN CCNC(=O)[C@H](C)NCC(=O)NC 37207683 167249053 /nfs/dbraw/zinc/24/90/53/167249053.db2.gz IRJVAIPJHPERNH-LURJTMIESA-N 0 1 187.243 -1.153 10 0 AAAEMN CCNC(=O)[C@H](C)N[C@@H](C)C(N)=O 35140111 167249601 /nfs/dbraw/zinc/24/96/01/167249601.db2.gz RYPUGUIUFGNIPJ-WDSKDSINSA-N 0 1 187.243 -1.026 10 0 AAAEMN CCNC(=O)[C@H](C)NCC(N)=O 20360760 167249998 /nfs/dbraw/zinc/24/99/98/167249998.db2.gz FRYZJQQHHDAEAK-YFKPBYRVSA-N 0 1 173.216 -1.414 10 0 AAAEMN CCNC(=O)[C@H](N)[C@H](C)O 83339514 167250439 /nfs/dbraw/zinc/25/04/39/167250439.db2.gz ORLLEBDTFFYNCJ-CRCLSJGQSA-N 0 1 146.190 -1.169 10 0 AAAEMN CCNC(=O)[C@H](N)CO 83339453 167250477 /nfs/dbraw/zinc/25/04/77/167250477.db2.gz CVEXGGSKLXWFOI-SCSAIBSYSA-N 0 1 132.163 -1.558 10 0 AAAEMN CCNC(=O)[C@H](C)N[C@H](C)C(N)=O 35140117 167250909 /nfs/dbraw/zinc/25/09/09/167250909.db2.gz RYPUGUIUFGNIPJ-RITPCOANSA-N 0 1 187.243 -1.026 10 0 AAAEMN CCOCCOC[C@@H](N)C(N)=O 45477278 167391958 /nfs/dbraw/zinc/39/19/58/167391958.db2.gz RBONSFUFKGUKJV-ZCFIWIBFSA-N 0 1 176.216 -1.148 10 0 AAAEMN CCOCCOC[C@H](N)C(N)=O 45477276 167392481 /nfs/dbraw/zinc/39/24/81/167392481.db2.gz RBONSFUFKGUKJV-LURJTMIESA-N 0 1 176.216 -1.148 10 0 AAAEMN CCOC[C@@H](N)C(N)=O 45507622 167397029 /nfs/dbraw/zinc/39/70/29/167397029.db2.gz JJMWSMUURZBUKN-SCSAIBSYSA-N 0 1 132.163 -1.165 10 0 AAAEMN CCOC[C@H](N)C(N)=O 45507620 167398000 /nfs/dbraw/zinc/39/80/00/167398000.db2.gz JJMWSMUURZBUKN-BYPYZUCNSA-N 0 1 132.163 -1.165 10 0 AAAEMN CN(C)C(=O)CN[C@H]1COC[C@H]1O 37886651 167823209 /nfs/dbraw/zinc/82/32/09/167823209.db2.gz PFCDMZJOEGQRCJ-NKWVEPMBSA-N 0 1 188.227 -1.576 10 0 AAAEMN CN(C)[C@@H](O)C(CO)CO 39079941 167850935 /nfs/dbraw/zinc/85/09/35/167850935.db2.gz HCACPVKQRHNREB-LURJTMIESA-N 0 1 149.190 -1.533 10 0 AAAEMN CN(CC(N)=O)C(=O)CN 37269110 167867732 /nfs/dbraw/zinc/86/77/32/167867732.db2.gz RBHQPQCBRGLGEY-UHFFFAOYSA-N 0 1 145.162 -2.111 10 0 AAAEMN CNC(=O)n1cc(F)c(=O)[nH]c1=O 5996263 167977104 /nfs/dbraw/zinc/97/71/04/167977104.db2.gz CDACFMJJRHUMNA-UHFFFAOYSA-N 0 1 187.130 -1.137 10 0 AAAEMN CNN(C)c1cc(=O)nc(N)[nH]1 75557664 168024782 /nfs/dbraw/zinc/02/47/82/168024782.db2.gz CYZKLMPQSVRHBA-UHFFFAOYSA-N 0 1 169.188 -1.077 10 0 AAAEMN CNc1c(O)nc[nH]c1=O 39052625 168055559 /nfs/dbraw/zinc/05/55/59/168055559.db2.gz WMUHOYUOLJBQMC-UHFFFAOYSA-N 0 1 141.130 -1.741 10 0 AAAEMN COC(=O)C(=O)N1CCNCC1 67800297 168080431 /nfs/dbraw/zinc/08/04/31/168080431.db2.gz ORHVLDQJHNAKMF-UHFFFAOYSA-N 0 1 172.184 -1.409 10 0 AAAEMN COC(=O)CC(=O)N1CCNCC1 67799446 168083355 /nfs/dbraw/zinc/08/33/55/168083355.db2.gz JUSQPSLCMZQMQU-UHFFFAOYSA-N 0 1 186.211 -1.019 10 0 AAAEMN COC(=O)CN1C[C@@H](N)C1=O 34179424 168091518 /nfs/dbraw/zinc/09/15/18/168091518.db2.gz HFGQPVHWLJUSCD-SCSAIBSYSA-N 0 1 158.157 -1.671 10 0 AAAEMN COC(=O)[C@@H]([NH3+])CS(=O)[O-] 39058599 168106784 /nfs/dbraw/zinc/10/67/84/168106784.db2.gz VAPKYVRRSSVQDR-VKHMYHEASA-N 0 1 167.186 -1.292 10 0 AAAEMN COC(=O)[C@@H](F)[C@H]([NH3+])C(=O)[O-] 1574177 168107103 /nfs/dbraw/zinc/10/71/03/168107103.db2.gz TWWCVGNMYCSRFX-HRFVKAFMSA-N 0 1 165.120 -1.091 10 0 AAAEMN COC(=O)[C@@H](NC=O)C(C)=O 39058105 168108928 /nfs/dbraw/zinc/10/89/28/168108928.db2.gz QHHJOFJOTFMNOE-YFKPBYRVSA-N 0 1 159.141 -1.137 10 0 AAAEMN COC(=O)[C@H](F)[C@H]([NH3+])C(=O)[O-] 1574176 168119179 /nfs/dbraw/zinc/11/91/79/168119179.db2.gz TWWCVGNMYCSRFX-GBXIJSLDSA-N 0 1 165.120 -1.091 10 0 AAAEMN COC(=O)[C@H](NC=O)C(C)=O 39058106 168121492 /nfs/dbraw/zinc/12/14/92/168121492.db2.gz QHHJOFJOTFMNOE-RXMQYKEDSA-N 0 1 159.141 -1.137 10 0 AAAEMN COCCCOC[C@@H](N)C(N)=O 45469582 168156119 /nfs/dbraw/zinc/15/61/19/168156119.db2.gz GNAFOSOTHDCJJJ-ZCFIWIBFSA-N 0 1 176.216 -1.148 10 0 AAAEMN COCCCOC[C@H](N)C(N)=O 45469580 168157176 /nfs/dbraw/zinc/15/71/76/168157176.db2.gz GNAFOSOTHDCJJJ-LURJTMIESA-N 0 1 176.216 -1.148 10 0 AAAEMN COCC[N@H+](C)C[C@@H](N)C(=O)[O-] 43700255 168160127 /nfs/dbraw/zinc/16/01/27/168160127.db2.gz AWRHXZRTSLGOBV-ZCFIWIBFSA-N 0 1 176.216 -1.024 10 0 AAAEMN COCC[N@@H+](C)C[C@@H](N)C(=O)[O-] 43700255 168160130 /nfs/dbraw/zinc/16/01/30/168160130.db2.gz AWRHXZRTSLGOBV-ZCFIWIBFSA-N 0 1 176.216 -1.024 10 0 AAAEMN COCC[N@H+](C)C[C@H](N)C(=O)[O-] 43700254 168160990 /nfs/dbraw/zinc/16/09/90/168160990.db2.gz AWRHXZRTSLGOBV-LURJTMIESA-N 0 1 176.216 -1.024 10 0 AAAEMN COCC[N@@H+](C)C[C@H](N)C(=O)[O-] 43700254 168160991 /nfs/dbraw/zinc/16/09/91/168160991.db2.gz AWRHXZRTSLGOBV-LURJTMIESA-N 0 1 176.216 -1.024 10 0 AAAEMN COCCOC[C@H](N)C(N)=O 45503455 168169582 /nfs/dbraw/zinc/16/95/82/168169582.db2.gz CJAIEMVUBWAJBD-YFKPBYRVSA-N 0 1 162.189 -1.538 10 0 AAAEMN COCCOC[C@@H](N)C(N)=O 45503456 168169836 /nfs/dbraw/zinc/16/98/36/168169836.db2.gz CJAIEMVUBWAJBD-RXMQYKEDSA-N 0 1 162.189 -1.538 10 0 AAAEMN COC[C@@H](O)CN(C)[C@@H](C)C(N)=O 50117247 168184009 /nfs/dbraw/zinc/18/40/09/168184009.db2.gz JWCDHXQDQAANSI-BQBZGAKWSA-N 0 1 190.243 -1.201 10 0 AAAEMN COC[C@H](N)C(=O)NC[C@@H](C)O 83340254 168189146 /nfs/dbraw/zinc/18/91/46/168189146.db2.gz DZENVJYFFMJMLO-RITPCOANSA-N 0 1 176.216 -1.543 10 0 AAAEMN COC[C@H](N)C(=O)NCCO 83339735 168189573 /nfs/dbraw/zinc/18/95/73/168189573.db2.gz MVSHDBNEESPISF-YFKPBYRVSA-N 0 1 162.189 -1.931 10 0 AAAEMN COC[C@H](N)C(=O)NC[C@H](C)O 83340253 168189776 /nfs/dbraw/zinc/18/97/76/168189776.db2.gz DZENVJYFFMJMLO-WDSKDSINSA-N 0 1 176.216 -1.543 10 0 AAAEMN COC[C@H](N)C(=O)NC[C@H](O)CO 83341734 168189872 /nfs/dbraw/zinc/18/98/72/168189872.db2.gz WJVOYKMGUKMNGY-WDSKDSINSA-N 0 1 192.215 -2.571 10 0 AAAEMN CO[C@H]1CN[C@@H](CO)[C@H](O)[C@@H]1O 39089965 168219249 /nfs/dbraw/zinc/21/92/49/168219249.db2.gz CLZITFHMDFVMDG-ZTYPAOSTSA-N 0 1 177.200 -2.313 10 0 AAAEMN CS(=O)(=O)CCCNC(=O)CN 38048201 168291249 /nfs/dbraw/zinc/29/12/49/168291249.db2.gz DSVLLJURLWZMHM-UHFFFAOYSA-N 0 1 194.256 -1.504 10 0 AAAEMN CS(=O)(=O)CCNC(=O)CN 37740301 168291291 /nfs/dbraw/zinc/29/12/91/168291291.db2.gz QRIGIRIKMQVMSB-UHFFFAOYSA-N 0 1 180.229 -1.894 10 0 AAAEMN CS(=O)(=O)CCC(=O)CN 82851428 168292381 /nfs/dbraw/zinc/29/23/81/168292381.db2.gz GSMBCRFPPGDSRK-UHFFFAOYSA-N 0 1 165.214 -1.051 10 0 AAAEMN CS(=O)(=O)CCCNCC(N)=O 38048258 168292699 /nfs/dbraw/zinc/29/26/99/168292699.db2.gz XBDVLLLGOTZGRM-UHFFFAOYSA-N 0 1 194.256 -1.504 10 0 AAAEMN C[C@@H](CO)NC(=O)[C@H]1CNCCO1 43708027 168350955 /nfs/dbraw/zinc/35/09/55/168350955.db2.gz YZANFDFMUSNNIZ-NKWVEPMBSA-N 0 1 188.227 -1.528 10 0 AAAEMN C[C@@H](CO)NC(=O)[C@@H]1CNCCO1 43708025 168351571 /nfs/dbraw/zinc/35/15/71/168351571.db2.gz YZANFDFMUSNNIZ-BQBZGAKWSA-N 0 1 188.227 -1.528 10 0 AAAEMN C[C@@H](Cn1cnc(CN)n1)C(N)=O 61843035 168356603 /nfs/dbraw/zinc/35/66/03/168356603.db2.gz XEMZQXDMPPPLII-YFKPBYRVSA-N 0 1 183.215 -1.142 10 0 AAAEMN C[C@@H]([NH3+])C(=O)NCC[P@](=O)([O-])O 28012294 168358638 /nfs/dbraw/zinc/35/86/38/168358638.db2.gz NUWKXSPWLLPBOA-SCSAIBSYSA-N 0 1 196.143 -1.373 10 0 AAAEMN C[C@@H]([NH3+])C(=O)O[C@@H](O)C(=O)[O-] 39058352 168359279 /nfs/dbraw/zinc/35/92/79/168359279.db2.gz YXYKFOLXLBHRIY-DUZGATOHSA-N 0 1 163.129 -1.720 10 0 AAAEMN C[C@@H]([NH3+])[C@@H](O)[C@H](O)[P@](=O)([O-])O 29555420 168366189 /nfs/dbraw/zinc/36/61/89/168366189.db2.gz STWQXQJYPZIGGN-BXXZVTAOSA-N 0 1 185.116 -1.809 10 0 AAAEMN C[C@@H]([NH3+])[C@@H](O)C[P@](=O)([O-])O 29546182 168367254 /nfs/dbraw/zinc/36/72/54/168367254.db2.gz HHQGZLVLHFFTAH-DMTCNVIQSA-N 0 1 169.117 -1.128 10 0 AAAEMN C[C@@H]([NH3+])[C@H](O)C[P@](=O)([O-])O 29546185 168367935 /nfs/dbraw/zinc/36/79/35/168367935.db2.gz HHQGZLVLHFFTAH-QWWZWVQMSA-N 0 1 169.117 -1.128 10 0 AAAEMN C[C@@H]([NH3+])[C@H](O)[C@H](O)[P@](=O)([O-])O 29555423 168368241 /nfs/dbraw/zinc/36/82/41/168368241.db2.gz STWQXQJYPZIGGN-FLRLBIABSA-N 0 1 185.116 -1.809 10 0 AAAEMN C[C@@H]([NH3+])[C@H](O)[C@@H](O)[P@](=O)([O-])O 29555416 168368408 /nfs/dbraw/zinc/36/84/08/168368408.db2.gz STWQXQJYPZIGGN-UZBSEBFBSA-N 0 1 185.116 -1.809 10 0 AAAEMN C[C@@H](N)c1nnnn1CCO 62494560 168375447 /nfs/dbraw/zinc/37/54/47/168375447.db2.gz KBZNCUABHAAEQM-SCSAIBSYSA-N 0 1 157.177 -1.315 10 0 AAAEMN C[C@@H](NC(C)(C)C(N)=O)C(N)=O 40675110 168376807 /nfs/dbraw/zinc/37/68/07/168376807.db2.gz QPNMPWCTAJCSGI-SCSAIBSYSA-N 0 1 173.216 -1.286 10 0 AAAEMN C[C@@H](NCC(=O)NC1CC1)C(N)=O 35142750 168378297 /nfs/dbraw/zinc/37/82/97/168378297.db2.gz LMNMLZJFRFWIGP-RXMQYKEDSA-N 0 1 185.227 -1.272 10 0 AAAEMN C[C@@H](NCC(=O)N(C)C)C(N)=O 37207970 168379709 /nfs/dbraw/zinc/37/97/09/168379709.db2.gz KVBIAVMBIWTMHG-RXMQYKEDSA-N 0 1 173.216 -1.462 10 0 AAAEMN C[C@@H](NCC(=O)NC(N)=O)C(N)=O 35794932 168379880 /nfs/dbraw/zinc/37/98/80/168379880.db2.gz ZZUIMGWCPOMIAB-GSVOUGTGSA-N 0 1 188.187 -2.355 10 0 AAAEMN C[C@@H](NCC(N)=O)C(=O)N(C)C 20360763 168381903 /nfs/dbraw/zinc/38/19/03/168381903.db2.gz XYMOPNFURCQYHX-RXMQYKEDSA-N 0 1 173.216 -1.462 10 0 AAAEMN C[C@@H](NCC(N)=O)C(=O)NC(N)=O 20361887 168382108 /nfs/dbraw/zinc/38/21/08/168382108.db2.gz BNPMONGRFCTWCK-GSVOUGTGSA-N 0 1 188.187 -2.355 10 0 AAAEMN C[C@@H](NCC(N)=O)C(N)=O 20361889 168382304 /nfs/dbraw/zinc/38/23/04/168382304.db2.gz WDUZSKAMHRPWGV-GSVOUGTGSA-N 0 1 145.162 -2.065 10 0 AAAEMN C[C@@H](N[C@@H]1CCCNC1=O)C(N)=O 50396291 168383140 /nfs/dbraw/zinc/38/31/40/168383140.db2.gz HCNZYFNAKOIDFB-PHDIDXHHSA-N 0 1 185.227 -1.272 10 0 AAAEMN C[C@@H]([NH2+][C@@H]1CC(=O)NC1=O)C(=O)[O-] 36854951 168383726 /nfs/dbraw/zinc/38/37/26/168383726.db2.gz MUKVOGRLZIECGW-QWWZWVQMSA-N 0 1 186.167 -1.536 10 0 AAAEMN C[C@@H](N[C@H](C)C(N)=O)C(N)=O 14516413 168385066 /nfs/dbraw/zinc/38/50/66/168385066.db2.gz VSQBQCCWZONACI-QWWZWVQMSA-N 0 1 159.189 -1.676 10 0 AAAEMN C[C@@H](N[C@H]1CCCNC1=O)C(N)=O 50396293 168385224 /nfs/dbraw/zinc/38/52/24/168385224.db2.gz HCNZYFNAKOIDFB-RITPCOANSA-N 0 1 185.227 -1.272 10 0 AAAEMN C[C@@H]([NH2+][C@H]1CC(=O)NC1=O)C(=O)[O-] 102672200 168386323 /nfs/dbraw/zinc/38/63/23/168386323.db2.gz MUKVOGRLZIECGW-DMTCNVIQSA-N 0 1 186.167 -1.536 10 0 AAAEMN C[C@@H](N[C@H](C)C(=O)N(C)C)C(N)=O 35149278 168386369 /nfs/dbraw/zinc/38/63/69/168386369.db2.gz HEJJTJIRYDJLOW-PHDIDXHHSA-N 0 1 187.243 -1.074 10 0 AAAEMN C[C@@H](O)CN(C)CC(=O)NC(N)=O 51821348 168390555 /nfs/dbraw/zinc/39/05/55/168390555.db2.gz RIEFGDOOYZFRRB-RXMQYKEDSA-N 0 1 189.215 -1.506 10 0 AAAEMN C[C@@H](O)CN(C)[C@@H]1CC(=O)NC1=O 51821937 168390585 /nfs/dbraw/zinc/39/05/85/168390585.db2.gz SJMFFYYKEUZAGV-PHDIDXHHSA-N 0 1 186.211 -1.286 10 0 AAAEMN C[C@@H](O)CN(C)CC(=O)NCCO 51839523 168391466 /nfs/dbraw/zinc/39/14/66/168391466.db2.gz ZJRIDMCDYDFGQT-SSDOTTSWSA-N 0 1 190.243 -1.593 10 0 AAAEMN C[C@@H](O)CNC(=O)[C@H]1CNCCO1 43708024 168393487 /nfs/dbraw/zinc/39/34/87/168393487.db2.gz WSKATAZXWIDWPN-RNFRBKRXSA-N 0 1 188.227 -1.528 10 0 AAAEMN C[C@@H](O)CNC(=O)[C@@H]1CNCCO1 43708022 168394199 /nfs/dbraw/zinc/39/41/99/168394199.db2.gz WSKATAZXWIDWPN-RQJHMYQMSA-N 0 1 188.227 -1.528 10 0 AAAEMN C[C@@H](O)NC[C@H]([NH3+])C(=O)[O-] 87492689 168397000 /nfs/dbraw/zinc/39/70/00/168397000.db2.gz MZOYWCWQZKTLSN-DMTCNVIQSA-N 0 1 148.162 -1.674 10 0 AAAEMN C[C@@H](O)[C@@H](N)c1nc(N)n[nH]1 41050687 168397853 /nfs/dbraw/zinc/39/78/53/168397853.db2.gz VCPBRZFGIMHTLR-PWNYCUMCSA-N 0 1 157.177 -1.233 10 0 AAAEMN C[C@@H](O)[C@H](N)c1nc(N)n[nH]1 41050685 168399623 /nfs/dbraw/zinc/39/96/23/168399623.db2.gz VCPBRZFGIMHTLR-GBXIJSLDSA-N 0 1 157.177 -1.233 10 0 AAAEMN C[C@@H]1COCCN1C[C@H](N)C(N)=O 45389295 168460202 /nfs/dbraw/zinc/46/02/02/168460202.db2.gz UZHFIRIHXPQHTB-RQJHMYQMSA-N 0 1 187.243 -1.480 10 0 AAAEMN C[C@H](N[C@@H]1CCCNC1=O)C(N)=O 50396290 168569510 /nfs/dbraw/zinc/56/95/10/168569510.db2.gz HCNZYFNAKOIDFB-NTSWFWBYSA-N 0 1 185.227 -1.272 10 0 AAAEMN C[C@H](N[C@H](C)C(N)=O)C(N)=O 14516416 168571919 /nfs/dbraw/zinc/57/19/19/168571919.db2.gz VSQBQCCWZONACI-ZXZARUISSA-N 0 1 159.189 -1.676 10 0 AAAEMN C[C@H]1C[NH2+][C@H](CC(=O)[O-])C(=O)N1 39120538 168640940 /nfs/dbraw/zinc/64/09/40/168640940.db2.gz MQJOPGIJTZPVJY-CRCLSJGQSA-N 0 1 172.184 -1.062 10 0 AAAEMN C[C@H]1C[NH2+][C@@H](CC(=O)[O-])C(=O)N1 39120542 168642335 /nfs/dbraw/zinc/64/23/35/168642335.db2.gz MQJOPGIJTZPVJY-WHFBIAKZSA-N 0 1 172.184 -1.062 10 0 AAAEMN C[C@@H]([NH3+])[C@@H](O)[C@@H](O)[P@](=O)([O-])O 29555413 168365495 /nfs/dbraw/zinc/36/54/95/168365495.db2.gz STWQXQJYPZIGGN-JJYYJPOSSA-N 0 1 185.116 -1.809 10 0 AAAEMN Cn1c2nc(=O)[nH]c-2c(N)n(C)c1=O 101515098 169028655 /nfs/dbraw/zinc/02/86/55/169028655.db2.gz QODFADPTUYFJNH-UHFFFAOYSA-N 0 1 195.182 -1.627 10 0 AAAEMN Cn1[nH]cc(C(N)=O)c1=N 100222393 169029279 /nfs/dbraw/zinc/02/92/79/169029279.db2.gz XELSFNOPKVBWIN-UHFFFAOYSA-N 0 1 140.146 -1.068 10 0 AAAEMN Cn1cc([C@@H](N)CO)nn1 82838996 169041063 /nfs/dbraw/zinc/04/10/63/169041063.db2.gz XASFGNLHAILGBY-BYPYZUCNSA-N 0 1 142.162 -1.193 10 0 AAAEMN Cn1cc([C@H](N)CO)nn1 82838995 169042142 /nfs/dbraw/zinc/04/21/42/169042142.db2.gz XASFGNLHAILGBY-SCSAIBSYSA-N 0 1 142.162 -1.193 10 0 AAAEMN Cn1ccc(N)n/c1=N\CCN 39082347 169047255 /nfs/dbraw/zinc/04/72/55/169047255.db2.gz LSEZUZWXRJIIJC-UHFFFAOYSA-N 0 1 167.216 -1.138 10 0 AAAEMN Cn1nc(CC[NH3+])[n-]c1=O 83255553 169061524 /nfs/dbraw/zinc/06/15/24/169061524.db2.gz LJAAMKABUAIPOJ-UHFFFAOYSA-N 0 1 142.162 -1.390 10 0 AAAEMN Cn1nc(C(N)=O)nc1CN 39064972 169062270 /nfs/dbraw/zinc/06/22/70/169062270.db2.gz JVVZJHHKNAMINM-UHFFFAOYSA-N 0 1 155.161 -1.627 10 0 AAAEMN Cn1nc(CN)cc1C(N)=O 39064903 169062285 /nfs/dbraw/zinc/06/22/85/169062285.db2.gz WMUKXUJGJVOHRA-UHFFFAOYSA-N 0 1 154.173 -1.022 10 0 AAAEMN Cn1nc2n(c1=O)CCNCC2 169676547 169062646 /nfs/dbraw/zinc/06/26/46/169062646.db2.gz DLPULPXLALGJHQ-UHFFFAOYSA-N 0 1 168.200 -1.273 10 0 AAAEMN Cn1nnc(N)c1CN 75522493 169067189 /nfs/dbraw/zinc/06/71/89/169067189.db2.gz DXUVORFIFLMDTG-UHFFFAOYSA-N 0 1 127.151 -1.144 10 0 AAAEMN N1C2C3NC4C1C2NC34 39094624 169135372 /nfs/dbraw/zinc/13/53/72/169135372.db2.gz OGLZJSXEBBTSCV-UHFFFAOYSA-N 0 1 123.159 -1.979 10 0 AAAEMN N=C(N)C(N)=O 20230839 169136727 /nfs/dbraw/zinc/13/67/27/169136727.db2.gz SANSPEXFDMFMEB-UHFFFAOYSA-N 0 1 87.082 -1.592 10 0 AAAEMN NC(=[NH2+])NCC[P@](=O)([O-])O 28234411 169137716 /nfs/dbraw/zinc/13/77/16/169137716.db2.gz ZLWWVZYBDRQTNN-UHFFFAOYSA-N 0 1 167.105 -1.353 10 0 AAAEMN N=C(N)c1nnc2n1CCNC2 75847853 169141566 /nfs/dbraw/zinc/14/15/66/169141566.db2.gz XXFSLZGHAPZHIQ-UHFFFAOYSA-N 0 1 166.188 -1.335 10 0 AAAEMN NC=C1C(=O)NC(=O)NC1=O 136795268 169144471 /nfs/dbraw/zinc/14/44/71/169144471.db2.gz SLJOCEPWEUJGHO-UHFFFAOYSA-N 0 1 155.113 -1.382 10 0 AAAEMN NC1=NC2N=NC(N)=C2C(N)=N1 89222756 169145013 /nfs/dbraw/zinc/14/50/13/169145013.db2.gz LMXMXXHXTCYUAU-SFOWXEAESA-N 0 1 165.160 -1.818 10 0 AAAEMN NC(=O)CC(=O)N1CCNCC1 82633681 169147393 /nfs/dbraw/zinc/14/73/93/169147393.db2.gz DRTJAKCCNFBAEP-UHFFFAOYSA-N 0 1 171.200 -1.706 10 0 AAAEMN NC(=O)C1=CC=C(N)NC1 39063697 169148115 /nfs/dbraw/zinc/14/81/15/169148115.db2.gz PKFLBQIXNOKHAD-UHFFFAOYSA-N 0 1 139.158 -1.199 10 0 AAAEMN NC(=O)CCN[C@H]1CC(=O)NC1=O 102669829 169149815 /nfs/dbraw/zinc/14/98/15/169149815.db2.gz BQNYTHLZFGYIHV-BYPYZUCNSA-N 0 1 185.183 -2.134 10 0 AAAEMN NC(=O)CCN[C@@H]1CC(=O)NC1=O 36853682 169149986 /nfs/dbraw/zinc/14/99/86/169149986.db2.gz BQNYTHLZFGYIHV-SCSAIBSYSA-N 0 1 185.183 -2.134 10 0 AAAEMN NC(=O)CN[C@@H]1COC[C@@H]1O 37883187 169150540 /nfs/dbraw/zinc/15/05/40/169150540.db2.gz LUBGNNFMIRDDMM-UHNVWZDZSA-N 0 1 160.173 -2.179 10 0 AAAEMN NC(=O)CN1CCC(C(N)=O)CC1 32023688 169150583 /nfs/dbraw/zinc/15/05/83/169150583.db2.gz MUIIXGAZDWSCSX-UHFFFAOYSA-N 0 1 185.227 -1.331 10 0 AAAEMN NC(=O)CNC[C@H](O)CO 37882966 169150785 /nfs/dbraw/zinc/15/07/85/169150785.db2.gz OCAKZDLROZSJCP-BYPYZUCNSA-N 0 1 148.162 -2.586 10 0 AAAEMN NC(=O)CN1C[C@H](O)C2(CC2)C1 306390539 169151186 /nfs/dbraw/zinc/15/11/86/169151186.db2.gz YNBQYJNFWDCKAW-LURJTMIESA-N 0 1 170.212 -1.072 10 0 AAAEMN NC(=O)CN[C@@H]1CCCCNC1=O 20056910 169151461 /nfs/dbraw/zinc/15/14/61/169151461.db2.gz RXKOPKSOZWJFJQ-ZCFIWIBFSA-N 0 1 185.227 -1.270 10 0 AAAEMN NC(=O)CNCc1cnc[nH]1 54762805 169151511 /nfs/dbraw/zinc/15/15/11/169151511.db2.gz SLIBMPOWSDDOEP-UHFFFAOYSA-N 0 1 154.173 -1.015 10 0 AAAEMN NC(=O)CN[C@@H]1CCCNC1=O 50396511 169151536 /nfs/dbraw/zinc/15/15/36/169151536.db2.gz ARXNDBRYDSSNLS-RXMQYKEDSA-N 0 1 171.200 -1.660 10 0 AAAEMN NC(=O)CN1C[C@@H](O)C2(CC2)C1 306390540 169151563 /nfs/dbraw/zinc/15/15/63/169151563.db2.gz YNBQYJNFWDCKAW-ZCFIWIBFSA-N 0 1 170.212 -1.072 10 0 AAAEMN NC(=O)CN[C@@H]1COC[C@H]1O 37883185 169152251 /nfs/dbraw/zinc/15/22/51/169152251.db2.gz LUBGNNFMIRDDMM-RFZPGFLSSA-N 0 1 160.173 -2.179 10 0 AAAEMN NC(=O)CN[C@H]1CCCCNC1=O 20056912 169152931 /nfs/dbraw/zinc/15/29/31/169152931.db2.gz RXKOPKSOZWJFJQ-LURJTMIESA-N 0 1 185.227 -1.270 10 0 AAAEMN NC(=O)CN[C@H]1COC[C@@H]1O 37883186 169153016 /nfs/dbraw/zinc/15/30/16/169153016.db2.gz LUBGNNFMIRDDMM-WHFBIAKZSA-N 0 1 160.173 -2.179 10 0 AAAEMN NC(=O)C[C@@H]([NH3+])C(=O)NCC(=O)[O-] 34294486 169153029 /nfs/dbraw/zinc/15/30/29/169153029.db2.gz KLKHFFMNGWULBN-GSVOUGTGSA-N 0 1 189.171 -2.610 10 0 endogenous,in-man AAAEMN NC(=O)CN[C@H]1CCCNC1=O 50396510 169153080 /nfs/dbraw/zinc/15/30/80/169153080.db2.gz ARXNDBRYDSSNLS-YFKPBYRVSA-N 0 1 171.200 -1.660 10 0 AAAEMN NC(=O)CN[C@H]1COC[C@H]1O 37883184 169153641 /nfs/dbraw/zinc/15/36/41/169153641.db2.gz LUBGNNFMIRDDMM-CRCLSJGQSA-N 0 1 160.173 -2.179 10 0 AAAEMN NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)[O-] 34016985 169153793 /nfs/dbraw/zinc/15/37/93/169153793.db2.gz KLKHFFMNGWULBN-VKHMYHEASA-N 0 1 189.171 -2.610 10 0 endogenous,in-man AAAEMN NC(=O)Cn1ncc2c1CNC2 148872277 169154885 /nfs/dbraw/zinc/15/48/85/169154885.db2.gz LLUSREPBXVDBDO-UHFFFAOYSA-N 0 1 166.184 -1.028 10 0 AAAEMN NC(=O)NCc1nnc[nH]1 37921225 169157384 /nfs/dbraw/zinc/15/73/84/169157384.db2.gz GRSITEHABWQROA-UHFFFAOYSA-N 0 1 141.134 -1.027 10 0 AAAEMN NC(=O)NCC(=O)N1CCNCC1 40508005 169157510 /nfs/dbraw/zinc/15/75/10/169157510.db2.gz AQYGIBXLYZSKKT-UHFFFAOYSA-N 0 1 186.215 -1.914 10 0 AAAEMN NC(=O)[C@@H](N)COC[C@H]1CCOC1 45467949 169159004 /nfs/dbraw/zinc/15/90/04/169159004.db2.gz HAYQIFHPIYLDGJ-BQBZGAKWSA-N 0 1 188.227 -1.148 10 0 AAAEMN NC(=O)[C@@H](N)C[N@H+]1CCCOCC1 61933535 169159221 /nfs/dbraw/zinc/15/92/21/169159221.db2.gz VYDPACKTWQHQJH-ZETCQYMHSA-N 0 1 187.243 -1.479 10 0 AAAEMN NC(=O)OC[C@@H]1NC(=O)[C@@H]1N 39060342 169159365 /nfs/dbraw/zinc/15/93/65/169159365.db2.gz DHXYGTAPMNUQON-STHAYSLISA-N 0 1 159.145 -2.093 10 0 AAAEMN NC(=O)OC[C@H]1NC(=O)[C@H]1N 39060336 169159392 /nfs/dbraw/zinc/15/93/92/169159392.db2.gz DHXYGTAPMNUQON-GBXIJSLDSA-N 0 1 159.145 -2.093 10 0 AAAEMN NC(=O)OC[C@H]1NC(=O)[C@@H]1N 39060340 169159442 /nfs/dbraw/zinc/15/94/42/169159442.db2.gz DHXYGTAPMNUQON-PWNYCUMCSA-N 0 1 159.145 -2.093 10 0 AAAEMN NC(=O)OC[C@@H]1NC(=O)[C@H]1N 39060338 169159907 /nfs/dbraw/zinc/15/99/07/169159907.db2.gz DHXYGTAPMNUQON-HRFVKAFMSA-N 0 1 159.145 -2.093 10 0 AAAEMN NC(=O)[C@@H](N)COC[C@@H]1CCCO1 45476330 169159950 /nfs/dbraw/zinc/15/99/50/169159950.db2.gz XHGZPXQQWLMJRS-BQBZGAKWSA-N 0 1 188.227 -1.005 10 0 AAAEMN NC(=O)[C@@H](F)[C@H]([NH3+])C(=O)[O-] 1568479 169160005 /nfs/dbraw/zinc/16/00/05/169160005.db2.gz WCDMRIWUCBOWJP-LWMBPPNESA-N 0 1 150.109 -1.778 10 0 AAAEMN NC(=O)[C@@H](N)COC1CCOCC1 45466971 169160014 /nfs/dbraw/zinc/16/00/14/169160014.db2.gz PYUXRYHAAJACSC-ZETCQYMHSA-N 0 1 188.227 -1.005 10 0 AAAEMN NC(=O)[C@@H](N)Cn1cccn1 45434904 169160201 /nfs/dbraw/zinc/16/02/01/169160201.db2.gz UFHHVJJSSCYVGB-YFKPBYRVSA-N 0 1 154.173 -1.304 10 0 AAAEMN NC(=O)[C@@H](F)[C@@H]([NH3+])C(=O)[O-] 1568477 169160249 /nfs/dbraw/zinc/16/02/49/169160249.db2.gz WCDMRIWUCBOWJP-NHYDCYSISA-N 0 1 150.109 -1.778 10 0 AAAEMN NC(=O)[C@@H](Cn1cncn1)NC1CC1 45435346 169160269 /nfs/dbraw/zinc/16/02/69/169160269.db2.gz USLSMKYOEVBLEQ-SSDOTTSWSA-N 0 1 195.226 -1.116 10 0 AAAEMN NC(=O)[C@@H](N)COC[C@@H]1CCOC1 45467947 169160299 /nfs/dbraw/zinc/16/02/99/169160299.db2.gz HAYQIFHPIYLDGJ-RQJHMYQMSA-N 0 1 188.227 -1.148 10 0 AAAEMN NC(=O)[C@@H](N)COC[C@H]1CCCO1 45476329 169160311 /nfs/dbraw/zinc/16/03/11/169160311.db2.gz XHGZPXQQWLMJRS-RQJHMYQMSA-N 0 1 188.227 -1.005 10 0 AAAEMN NC(=O)[C@@H]1CCC[C@H](C(N)=O)N1 18098793 169160652 /nfs/dbraw/zinc/16/06/52/169160652.db2.gz LOVQGUOGVLKMQT-SYDPRGILSA-N 0 1 171.200 -1.532 10 0 AAAEMN NC(=O)[C@@H]1O[N-]C(=O)[C@H]1[NH3+] 5372009 169160714 /nfs/dbraw/zinc/16/07/14/169160714.db2.gz GDJHRXTXBJAERL-NHYDCYSISA-N 0 1 145.118 -2.771 10 0 AAAEMN NC(=O)c1[nH]c(=S)[nH]c1O 22130315 169160978 /nfs/dbraw/zinc/16/09/78/169160978.db2.gz GMAYWFHKHPNNEE-SFOWXEAESA-N 0 1 159.170 -2.155 10 0 AAAEMN NC(=O)[C@@H]1CCC[C@@H](C(N)=O)N1 14657986 169161174 /nfs/dbraw/zinc/16/11/74/169161174.db2.gz LOVQGUOGVLKMQT-WHFBIAKZSA-N 0 1 171.200 -1.532 10 0 AAAEMN NC(=O)[C@@H]1C[C@H](C(N)=O)N1 29326571 169161703 /nfs/dbraw/zinc/16/17/03/169161703.db2.gz UNEMLOZFCVXAKB-WSOKHJQSSA-N 0 1 143.146 -2.313 10 0 AAAEMN NC(=O)[C@H](N)COC[C@H]1CCOC1 45467953 169162188 /nfs/dbraw/zinc/16/21/88/169162188.db2.gz HAYQIFHPIYLDGJ-NKWVEPMBSA-N 0 1 188.227 -1.148 10 0 AAAEMN NC(=O)[C@H](N)COC1CCOCC1 45466973 169162463 /nfs/dbraw/zinc/16/24/63/169162463.db2.gz PYUXRYHAAJACSC-SSDOTTSWSA-N 0 1 188.227 -1.005 10 0 AAAEMN NC(=O)[C@H](F)[C@H]([NH3+])C(=O)[O-] 1568478 169162586 /nfs/dbraw/zinc/16/25/86/169162586.db2.gz WCDMRIWUCBOWJP-NCGGTJAESA-N 0 1 150.109 -1.778 10 0 AAAEMN NC(=O)[C@H](N)COC[C@H]1CCCO1 45476331 169162688 /nfs/dbraw/zinc/16/26/88/169162688.db2.gz XHGZPXQQWLMJRS-RNFRBKRXSA-N 0 1 188.227 -1.005 10 0 AAAEMN NC(=O)[C@H](F)[C@@H]([NH3+])C(=O)[O-] 1568476 169162717 /nfs/dbraw/zinc/16/27/17/169162717.db2.gz WCDMRIWUCBOWJP-JCYAYHJZSA-N 0 1 150.109 -1.778 10 0 AAAEMN NC(=O)[C@H](N)COC[C@@H]1CCOC1 45467951 169162966 /nfs/dbraw/zinc/16/29/66/169162966.db2.gz HAYQIFHPIYLDGJ-RNFRBKRXSA-N 0 1 188.227 -1.148 10 0 AAAEMN NC(=O)[C@H](Cn1cncn1)NC1CC1 45435343 169163094 /nfs/dbraw/zinc/16/30/94/169163094.db2.gz USLSMKYOEVBLEQ-ZETCQYMHSA-N 0 1 195.226 -1.116 10 0 AAAEMN NC(=O)[C@H](N)COC[C@@H]1CCCO1 45476332 169163195 /nfs/dbraw/zinc/16/31/95/169163195.db2.gz XHGZPXQQWLMJRS-NKWVEPMBSA-N 0 1 188.227 -1.005 10 0 AAAEMN NC(=O)[C@H](N)Cn1cccn1 45434907 169163241 /nfs/dbraw/zinc/16/32/41/169163241.db2.gz UFHHVJJSSCYVGB-RXMQYKEDSA-N 0 1 154.173 -1.304 10 0 AAAEMN NC(=O)[C@H]1O[N-]C(=O)[C@H]1[NH3+] 5372007 169163487 /nfs/dbraw/zinc/16/34/87/169163487.db2.gz GDJHRXTXBJAERL-LWMBPPNESA-N 0 1 145.118 -2.771 10 0 AAAEMN NC(=O)c1[nH]c(=S)[nH]c1O 22130316 169163818 /nfs/dbraw/zinc/16/38/18/169163818.db2.gz GMAYWFHKHPNNEE-PVQJCKRUSA-N 0 1 159.170 -2.155 10 0 AAAEMN NC(=O)c1cc(=O)cc(C(N)=O)[nH]1 5286128 169163881 /nfs/dbraw/zinc/16/38/81/169163881.db2.gz QKCGAWSUGJIUTB-UHFFFAOYSA-N 0 1 181.151 -1.427 10 0 AAAEMN NC1=NC2N=NC(N)=C2C(N)=N1 100727910 169170989 /nfs/dbraw/zinc/17/09/89/169170989.db2.gz LMXMXXHXTCYUAU-PVQJCKRUSA-N 0 1 165.160 -2.028 10 0 AAAEMN N=C1NC2=NNNC2=C(Cl)N1 35564974 169171161 /nfs/dbraw/zinc/17/11/61/169171161.db2.gz JRWDHBRVKDNPSN-UHFFFAOYSA-N 0 1 172.579 -1.267 10 0 AAAEMN NC1=NS(=O)(=O)c2nc[nH]c2N1 39250257 169171529 /nfs/dbraw/zinc/17/15/29/169171529.db2.gz ZEKWJEBMKRRVGE-UHFFFAOYSA-N 0 1 187.184 -1.161 10 0 AAAEMN NCC(=O)N1C[C@@H](O)C[C@H]1C(N)=O 37824550 169174221 /nfs/dbraw/zinc/17/42/21/169174221.db2.gz GWPOYUWOFVBMMG-WHFBIAKZSA-N 0 1 187.199 -2.608 10 0 AAAEMN NCC(=O)NCC(=O)Nc1cnoc1 61684938 169174298 /nfs/dbraw/zinc/17/42/98/169174298.db2.gz ODGYPWPTCRJMKG-UHFFFAOYSA-N 0 1 198.182 -1.312 10 0 AAAEMN NCC(=O)N1C[C@@H](O)C[C@@H]1C(N)=O 37824552 169174308 /nfs/dbraw/zinc/17/43/08/169174308.db2.gz GWPOYUWOFVBMMG-CRCLSJGQSA-N 0 1 187.199 -2.608 10 0 AAAEMN NCC(=O)N1CCS(=O)(=O)CC1 36162614 169174384 /nfs/dbraw/zinc/17/43/84/169174384.db2.gz FDMLEPHUYDRDTN-UHFFFAOYSA-N 0 1 192.240 -1.798 10 0 AAAEMN NCC(=O)N1C[C@H](O)C[C@@H]1C(N)=O 37824553 169174449 /nfs/dbraw/zinc/17/44/49/169174449.db2.gz GWPOYUWOFVBMMG-RFZPGFLSSA-N 0 1 187.199 -2.608 10 0 AAAEMN [NH3+]CC(=O)NC[P@](=O)([O-])CO 58590625 169175373 /nfs/dbraw/zinc/17/53/73/169175373.db2.gz JYIHYSLONMTFBD-UHFFFAOYSA-N 0 1 182.116 -1.761 10 0 AAAEMN NCC(=O)N1CCS(=O)CC1 49692729 169175399 /nfs/dbraw/zinc/17/53/99/169175399.db2.gz AGTAWQVZIVINFR-UHFFFAOYSA-N 0 1 176.241 -1.464 10 0 AAAEMN NCC(=O)NCC(=O)Nc1ccon1 61684312 169175688 /nfs/dbraw/zinc/17/56/88/169175688.db2.gz CLYHBMURTGUVFN-UHFFFAOYSA-N 0 1 198.182 -1.312 10 0 AAAEMN NCC(=O)N1C[C@H](O)C[C@H]1C(N)=O 37824551 169175732 /nfs/dbraw/zinc/17/57/32/169175732.db2.gz GWPOYUWOFVBMMG-UHNVWZDZSA-N 0 1 187.199 -2.608 10 0 AAAEMN NCC(=O)[C@H]1CCS(=O)(=O)C1 71494900 169176509 /nfs/dbraw/zinc/17/65/09/169176509.db2.gz PDPCMLFFBPLYHP-YFKPBYRVSA-N 0 1 177.225 -1.051 10 0 AAAEMN NCC(=O)[C@@H]1CCS(=O)(=O)C1 71494899 169176796 /nfs/dbraw/zinc/17/67/96/169176796.db2.gz PDPCMLFFBPLYHP-RXMQYKEDSA-N 0 1 177.225 -1.051 10 0 AAAEMN [NH3+]CCNc1c([O-])c(=O)c1=O 13603640 169189231 /nfs/dbraw/zinc/18/92/31/169189231.db2.gz MKLIJMRIKREVRX-UHFFFAOYSA-N 0 1 156.141 -1.641 10 0 AAAEMN [NH3+]CC[NH2+][C@@H](CC(=O)[O-])C(=O)[O-] 98090064 169189275 /nfs/dbraw/zinc/18/92/75/169189275.db2.gz PDDUTYPDHMQVSU-BYPYZUCNSA-N 0 1 176.172 -1.537 10 0 AAAEMN NCC[NH2+]CCNC(=O)[O-] 22589764 169190541 /nfs/dbraw/zinc/19/05/41/169190541.db2.gz ZUBOWBHHVKFYFL-UHFFFAOYSA-N 0 1 147.178 -1.198 10 0 AAAEMN [NH3+]CC[NH2+][C@H](CC(=O)[O-])C(=O)[O-] 98090065 169190834 /nfs/dbraw/zinc/19/08/34/169190834.db2.gz PDDUTYPDHMQVSU-SCSAIBSYSA-N 0 1 176.172 -1.537 10 0 AAAEMN N[C@H](CS(=O)(=O)CC[NH3+])C(=O)[O-] 139831926 169191803 /nfs/dbraw/zinc/19/18/03/169191803.db2.gz FOEVJZXMXCBPQH-SCSAIBSYSA-N 0 1 196.228 -2.228 10 0 AAAEMN N[C@@H](CS(=O)(=O)CC[NH3+])C(=O)[O-] 36519596 169192150 /nfs/dbraw/zinc/19/21/50/169192150.db2.gz FOEVJZXMXCBPQH-BYPYZUCNSA-N 0 1 196.228 -2.228 10 0 AAAEMN NCC(=O)[C@@H](CC[NH3+])C(=O)[O-] 71791146 169193690 /nfs/dbraw/zinc/19/36/90/169193690.db2.gz DXBKMENJAGDPRP-SCSAIBSYSA-N 0 1 160.173 -1.436 10 0 AAAEMN NCC(=O)[C@H](CC[NH3+])C(=O)[O-] 71791145 169194008 /nfs/dbraw/zinc/19/40/08/169194008.db2.gz DXBKMENJAGDPRP-BYPYZUCNSA-N 0 1 160.173 -1.436 10 0 AAAEMN [NH3+]CCc1nc(=O)c2c([n-]1)CNC2=O 82387564 169200130 /nfs/dbraw/zinc/20/01/30/169200130.db2.gz PWCNJBZBCGFIIA-UHFFFAOYSA-N 0 1 194.194 -1.073 10 0 AAAEMN NCNCO 34087098 169201173 /nfs/dbraw/zinc/20/11/73/169201173.db2.gz LTCDMTRTGJRTIL-UHFFFAOYSA-N 0 1 76.099 -1.558 10 0 AAAEMN NCN1CN2CNCN(C1)C2 39095350 169201737 /nfs/dbraw/zinc/20/17/37/169201737.db2.gz ATSVIDLBSRLQMG-UHFFFAOYSA-N 0 1 157.221 -1.787 10 0 AAAEMN [NH3+]C[C@@H](O)C[P@H](=O)[O-] 13742922 169204266 /nfs/dbraw/zinc/20/42/66/169204266.db2.gz UROJZRVINWISIJ-GSVOUGTGSA-N 0 1 139.091 -1.227 10 0 AAAEMN [NH3+]C[C@@H]1CC(=O)[N-]O1 3647690 169206729 /nfs/dbraw/zinc/20/67/29/169206729.db2.gz ZHCZZTNIHDWRNS-VKHMYHEASA-N 0 1 116.120 -1.235 10 0 in-vivo AAAEMN [NH3+]C[C@H](O)C[P@H](=O)[O-] 13742923 169212238 /nfs/dbraw/zinc/21/22/38/169212238.db2.gz UROJZRVINWISIJ-VKHMYHEASA-N 0 1 139.091 -1.227 10 0 AAAEMN [NH3+]C[C@H]1CC(=O)[N-]O1 3647691 169215387 /nfs/dbraw/zinc/21/53/87/169215387.db2.gz ZHCZZTNIHDWRNS-GSVOUGTGSA-N 0 1 116.120 -1.235 10 0 in-vivo AAAEMN NC(=O)Cc1ncc(C[NH3+])c(=O)[n-]1 82635234 169226854 /nfs/dbraw/zinc/22/68/54/169226854.db2.gz XRTXFFSTVNEZLC-UHFFFAOYSA-N 0 1 182.183 -1.744 10 0 AAAEMN [NH3+]Cc1n[n-]c2nccc(=O)n12 105865121 169228981 /nfs/dbraw/zinc/22/89/81/169228981.db2.gz MJUVUIHZDTZEDO-UHFFFAOYSA-N 0 1 165.156 -1.124 10 0 AAAEMN NCc1nc(Cn2cncn2)n[nH]1 72236512 169229916 /nfs/dbraw/zinc/22/99/16/169229916.db2.gz VAIQKQGOVAJGQL-UHFFFAOYSA-N 0 1 179.187 -1.097 10 0 AAAEMN NCc1nccn1CC(N)=O 51004259 169230486 /nfs/dbraw/zinc/23/04/86/169230486.db2.gz BTXKWYBSWJFBOZ-UHFFFAOYSA-N 0 1 154.173 -1.173 10 0 AAAEMN NCc1ncn(CCC(N)=O)n1 61843031 169231834 /nfs/dbraw/zinc/23/18/34/169231834.db2.gz PUEJAYNKKOUFTC-UHFFFAOYSA-N 0 1 169.188 -1.388 10 0 AAAEMN [NH3+]Cc1nnc([C@H](O)C(=O)[O-])o1 83340147 169232571 /nfs/dbraw/zinc/23/25/71/169232571.db2.gz IZOZXJKCMBSSQA-VKHMYHEASA-N 0 1 173.128 -1.354 10 0 AAAEMN NCc1nnnn1CCCO 62494537 169232641 /nfs/dbraw/zinc/23/26/41/169232641.db2.gz FQUJJJYAVBJLQU-UHFFFAOYSA-N 0 1 157.177 -1.486 10 0 AAAEMN NCc1nnc([C@H]2C[C@@H](O)CN2)o1 83340901 169232673 /nfs/dbraw/zinc/23/26/73/169232673.db2.gz BKCAOGPSDHOHBG-RFZPGFLSSA-N 0 1 184.199 -1.076 10 0 AAAEMN NCn1cnnn1 39382552 169232931 /nfs/dbraw/zinc/23/29/31/169232931.db2.gz RMOGKAAKEOSOEB-UHFFFAOYSA-N 0 1 99.097 -1.411 10 0 AAAEMN NCc1nnc([C@@H]2C[C@@H](O)CN2)o1 83340898 169232956 /nfs/dbraw/zinc/23/29/56/169232956.db2.gz BKCAOGPSDHOHBG-UHNVWZDZSA-N 0 1 184.199 -1.076 10 0 AAAEMN NCc1nnnn1CCO 62494536 169232989 /nfs/dbraw/zinc/23/29/89/169232989.db2.gz MCBNLPPTDVEEKU-UHFFFAOYSA-N 0 1 143.150 -1.876 10 0 AAAEMN [NH3+]Cc1nnc([C@@H](O)C(=O)[O-])o1 83340148 169233129 /nfs/dbraw/zinc/23/31/29/169233129.db2.gz IZOZXJKCMBSSQA-GSVOUGTGSA-N 0 1 173.128 -1.354 10 0 AAAEMN NN1CCN(CCCO)CC1 39081327 169233501 /nfs/dbraw/zinc/23/35/01/169233501.db2.gz VHVVVOXXYGOTGB-UHFFFAOYSA-N 0 1 159.233 -1.140 10 0 AAAEMN NNCC(=O)N1CCNCC1 222911495 169236636 /nfs/dbraw/zinc/23/66/36/169236636.db2.gz VYEMHDDCCMOLHU-UHFFFAOYSA-N 0 1 158.205 -2.119 10 0 AAAEMN NN[C@H](Cc1cnc[nH]1)C(=O)[O-] 19168824 169237572 /nfs/dbraw/zinc/23/75/72/169237572.db2.gz OTXNLKCKMZUQKX-RXMQYKEDSA-N 0 1 170.172 -1.131 10 0 AAAEMN NNc1cc2[nH]cnc2c(=O)n1N 29203593 169237859 /nfs/dbraw/zinc/23/78/59/169237859.db2.gz OANWYRGSXWEMDQ-UHFFFAOYSA-N 0 1 180.171 -1.276 10 0 AAAEMN NNc1nc(N)nc2ccnn12 72416094 169238877 /nfs/dbraw/zinc/23/88/77/169238877.db2.gz HNIGHBMBZBRXGJ-UHFFFAOYSA-N 0 1 165.160 -1.008 10 0 AAAEMN [NH3+]C(C(=O)[O-])=C1CNc2ncccc21 238655211 169241732 /nfs/dbraw/zinc/24/17/32/169241732.db2.gz IBSFLVRTWNBPGZ-SSDOTTSWSA-N 0 1 191.190 -1.723 10 0 AAAEMN [NH3+][C@@H](CC(=O)[O-])C(=O)OCO 39058387 169243166 /nfs/dbraw/zinc/24/31/66/169243166.db2.gz UYXFQBULMQVUHN-VKHMYHEASA-N 0 1 163.129 -1.719 10 0 AAAEMN [NH3+][C@@H](C(=O)[O-])c1no[nH]c1=O 49089542 169243398 /nfs/dbraw/zinc/24/33/98/169243398.db2.gz IQRODORSILQJCJ-PVQJCKRUSA-N 0 1 159.101 -1.140 10 0 AAAEMN N[C@@H](CO)C(=O)N1CCCC1 13529411 169244523 /nfs/dbraw/zinc/24/45/23/169244523.db2.gz FTQXPRXTLOMHLO-LURJTMIESA-N 0 1 158.201 -1.072 10 0 AAAEMN N[C@@H](CO)C(=O)N1CC[C@@H]2C[C@@H]21 28824936 169244588 /nfs/dbraw/zinc/24/45/88/169244588.db2.gz IIYNVRMWRPKWOX-VQVTYTSYSA-N 0 1 170.212 -1.073 10 0 AAAEMN N[C@@H](CO)c1nnc2n1CCNC2 76136286 169246016 /nfs/dbraw/zinc/24/60/16/169246016.db2.gz OFNZYHSTNUZHBT-YFKPBYRVSA-N 0 1 183.215 -1.627 10 0 AAAEMN [NH3+][C@@H](Cc1cnnn1O)C(=O)[O-] 13471557 169248009 /nfs/dbraw/zinc/24/80/09/169248009.db2.gz JMIPYZRGHRHYAI-BYPYZUCNSA-N 0 1 172.144 -1.530 10 0 AAAEMN [NH3+][C@@H](Cc1cnn[nH]1)C(=O)[O-] 16928289 169248518 /nfs/dbraw/zinc/24/85/18/169248518.db2.gz YCHNJQXUYMPHNB-BYPYZUCNSA-N 0 1 156.145 -1.241 10 0 in-vitro AAAEMN [NH3+][C@@H](Cc1c[nH]nn1)C(=O)[O-] 16928289 169248520 /nfs/dbraw/zinc/24/85/20/169248520.db2.gz YCHNJQXUYMPHNB-BYPYZUCNSA-N 0 1 156.145 -1.241 10 0 in-vitro AAAEMN N[C@@H]1C(=O)N[C@@H]1CCO 95922078 169248773 /nfs/dbraw/zinc/24/87/73/169248773.db2.gz KRUHFYBUEVGYHL-DMTCNVIQSA-N 0 1 130.147 -1.806 10 0 AAAEMN [NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=CCO[C@@H]12 238580462 169249077 /nfs/dbraw/zinc/24/90/77/169249077.db2.gz CRUJXMFYSGSSRX-XINAWCOVSA-N 0 1 184.151 -1.519 10 0 AAAEMN N[C@@H]1C(=O)NCCC[C@H]1O 34115238 169249550 /nfs/dbraw/zinc/24/95/50/169249550.db2.gz QNENQYVJSSPIMA-UHNVWZDZSA-N 0 1 144.174 -1.415 10 0 AAAEMN [NH3+][C@@H]1C(=O)NN=C1C(=O)[O-] 100233600 169249861 /nfs/dbraw/zinc/24/98/61/169249861.db2.gz DFZDSVCIGKAJGT-SFOWXEAESA-N 0 1 143.102 -2.116 10 0 AAAEMN [NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=CCO[C@H]12 238583873 169249968 /nfs/dbraw/zinc/24/99/68/169249968.db2.gz CRUJXMFYSGSSRX-INEUFUBQSA-N 0 1 184.151 -1.519 10 0 AAAEMN [NH3+][C@@H]1CCC2(C1)C(=O)[N-]C(=O)NC2=O 39112604 169250423 /nfs/dbraw/zinc/25/04/23/169250423.db2.gz UUKXDTRXHNPFEM-SCSAIBSYSA-N 0 1 197.194 -1.150 10 0 AAAEMN N[C@@H]1COCCN1 78279075 169256276 /nfs/dbraw/zinc/25/62/76/169256276.db2.gz CIVIECWFUYWCKU-BYPYZUCNSA-N 0 1 102.137 -1.109 10 0 AAAEMN N[C@@H]1CNNC1=O 20216427 169257197 /nfs/dbraw/zinc/25/71/97/169257197.db2.gz UHVYZFNUNCKZAU-UWTATZPHSA-N 0 1 101.109 -2.052 10 0 AAAEMN [NH3+][C@@H]1C[C@H](C(=O)[O-])OC1=O 13353954 169258357 /nfs/dbraw/zinc/25/83/57/169258357.db2.gz HTNUGEHTVQUKQQ-PWNYCUMCSA-N 0 1 145.114 -1.286 10 0 AAAEMN [NH3+][C@@H]1C[C@@H](C(=O)[O-])OC1=O 13353946 169258593 /nfs/dbraw/zinc/25/85/93/169258593.db2.gz HTNUGEHTVQUKQQ-GBXIJSLDSA-N 0 1 145.114 -1.286 10 0 AAAEMN N[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O 35644927 169259078 /nfs/dbraw/zinc/25/90/78/169259078.db2.gz RQBSUMJKSOSGJJ-NEEWWZBLSA-N 0 1 149.146 -2.616 10 0 AAAEMN N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 22061925 169259376 /nfs/dbraw/zinc/25/93/76/169259376.db2.gz RQBSUMJKSOSGJJ-SKNVOMKLSA-N 0 1 149.146 -2.616 10 0 AAAEMN N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O 22061920 169259923 /nfs/dbraw/zinc/25/99/23/169259923.db2.gz RQBSUMJKSOSGJJ-SQOUGZDYSA-N 0 1 149.146 -2.616 10 0 AAAEMN N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 59933796 169260084 /nfs/dbraw/zinc/26/00/84/169260084.db2.gz UUSMORJRYZFLSS-TXICZTDVSA-N 0 1 149.146 -2.616 10 0 AAAEMN [NH3+]C(C(=O)[O-])=C1CNc2ncccc21 238643560 169262041 /nfs/dbraw/zinc/26/20/41/169262041.db2.gz IBSFLVRTWNBPGZ-ZETCQYMHSA-N 0 1 191.190 -1.723 10 0 AAAEMN [NH3+][C@H](C(=O)[O-])c1no[nH]c1=O 49089541 169264278 /nfs/dbraw/zinc/26/42/78/169264278.db2.gz IQRODORSILQJCJ-SFOWXEAESA-N 0 1 159.101 -1.140 10 0 AAAEMN N[C@H](C[NH+](CCO)CCO)C(=O)[O-] 26893467 169265142 /nfs/dbraw/zinc/26/51/42/169265142.db2.gz OZTZVVQSQNDKPB-ZCFIWIBFSA-N 0 1 192.215 -2.315 10 0 AAAEMN N[C@H](CO)C(=O)NCCO 83339521 169265888 /nfs/dbraw/zinc/26/58/88/169265888.db2.gz SNJHTJUWWOTLAG-SCSAIBSYSA-N 0 1 148.162 -2.586 10 0 AAAEMN [NH3+][C@H](Cc1cnnn1O)C(=O)[O-] 13471558 169267883 /nfs/dbraw/zinc/26/78/83/169267883.db2.gz JMIPYZRGHRHYAI-SCSAIBSYSA-N 0 1 172.144 -1.530 10 0 AAAEMN N[C@H](CO)c1nnc2n1CCNC2 76136285 169268194 /nfs/dbraw/zinc/26/81/94/169268194.db2.gz OFNZYHSTNUZHBT-RXMQYKEDSA-N 0 1 183.215 -1.627 10 0 AAAEMN [NH3+][C@H](Cc1cnn[nH]1)C(=O)[O-] 4880177 169268819 /nfs/dbraw/zinc/26/88/19/169268819.db2.gz YCHNJQXUYMPHNB-SCSAIBSYSA-N 0 1 156.145 -1.241 10 0 AAAEMN [NH3+][C@H](Cc1c[nH]nn1)C(=O)[O-] 4880177 169268821 /nfs/dbraw/zinc/26/88/21/169268821.db2.gz YCHNJQXUYMPHNB-SCSAIBSYSA-N 0 1 156.145 -1.241 10 0 AAAEMN [NH3+][C@H]1C(=O)N2C(C(=O)[O-])=CCO[C@H]12 238609056 169269175 /nfs/dbraw/zinc/26/91/75/169269175.db2.gz CRUJXMFYSGSSRX-UJURSFKZSA-N 0 1 184.151 -1.519 10 0 AAAEMN [NH3+][C@H]1C(=O)N2C(C(=O)[O-])=CCO[C@@H]12 238605836 169269407 /nfs/dbraw/zinc/26/94/07/169269407.db2.gz CRUJXMFYSGSSRX-NJGYIYPDSA-N 0 1 184.151 -1.519 10 0 AAAEMN N[C@H]1C(=O)NCC[C@H]1O 76572820 169269945 /nfs/dbraw/zinc/26/99/45/169269945.db2.gz NCJVIICVGLCNRV-QWWZWVQMSA-N 0 1 130.147 -1.806 10 0 AAAEMN N[C@H]1C(=O)NCCC[C@H]1O 38915914 169269987 /nfs/dbraw/zinc/26/99/87/169269987.db2.gz QNENQYVJSSPIMA-RFZPGFLSSA-N 0 1 144.174 -1.415 10 0 AAAEMN N[C@H]1C(=O)N[C@H]1CO 34253565 169270948 /nfs/dbraw/zinc/27/09/48/169270948.db2.gz WVDHXMSAEWBYSV-STHAYSLISA-N 0 1 116.120 -2.196 10 0 AAAEMN [NH3+][C@H]1C(=O)NN=C1C(=O)[O-] 100233597 169270977 /nfs/dbraw/zinc/27/09/77/169270977.db2.gz DFZDSVCIGKAJGT-PVQJCKRUSA-N 0 1 143.102 -2.116 10 0 AAAEMN N[C@H]1C(=O)NC[C@H]1O 32302732 169271017 /nfs/dbraw/zinc/27/10/17/169271017.db2.gz UJKOPPMEGDPMLI-PWNYCUMCSA-N 0 1 116.120 -2.196 10 0 AAAEMN [NH3+][C@H]1CCC2(C1)C(=O)[N-]C(=O)NC2=O 39112605 169271343 /nfs/dbraw/zinc/27/13/43/169271343.db2.gz UUKXDTRXHNPFEM-BYPYZUCNSA-N 0 1 197.194 -1.150 10 0 AAAEMN N[C@H]1CS(=O)(=O)C[C@@H]1NC=O 227130248 169276598 /nfs/dbraw/zinc/27/65/98/169276598.db2.gz XUAAGIPUSYAWFP-WHFBIAKZSA-N 0 1 178.213 -2.143 10 0 AAAEMN N[C@H]1CNNC1=O 20216428 169276883 /nfs/dbraw/zinc/27/68/83/169276883.db2.gz UHVYZFNUNCKZAU-REOHCLBHSA-N 0 1 101.109 -2.052 10 0 AAAEMN [NH3+][C@H]1C[C@H](C(=O)[O-])OC1=O 13353950 169278599 /nfs/dbraw/zinc/27/85/99/169278599.db2.gz HTNUGEHTVQUKQQ-STHAYSLISA-N 0 1 145.114 -1.286 10 0 AAAEMN [NH3+][C@H]1C[C@@H](C(=O)[O-])OC1=O 13353941 169278750 /nfs/dbraw/zinc/27/87/50/169278750.db2.gz HTNUGEHTVQUKQQ-HRFVKAFMSA-N 0 1 145.114 -1.286 10 0 AAAEMN N[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 104657992 169279071 /nfs/dbraw/zinc/27/90/71/169279071.db2.gz UUSMORJRYZFLSS-AIHAYLRMSA-N 0 1 149.146 -2.616 10 0 AAAEMN N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O 16930948 169279788 /nfs/dbraw/zinc/27/97/88/169279788.db2.gz RQBSUMJKSOSGJJ-MBMOQRBOSA-N 0 1 149.146 -2.616 10 0 AAAEMN N[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 22061928 169279887 /nfs/dbraw/zinc/27/98/87/169279887.db2.gz RQBSUMJKSOSGJJ-QTBDOELSSA-N 0 1 149.146 -2.616 10 0 AAAEMN N[C@@H]1[C@@H]([NH3+])[C@@H](O)O[C@H](CO)[C@@H]1O 118120616 169281820 /nfs/dbraw/zinc/28/18/20/169281820.db2.gz VUBSFQDNXFFAPF-TVIMKVIFSA-N 0 1 178.188 -3.289 10 0 AAAEMN Nc1c(N)n(O)c(=O)[nH]c1=O 6090879 169283225 /nfs/dbraw/zinc/28/32/25/169283225.db2.gz VMZLHSALBZIASE-UHFFFAOYSA-N 0 1 158.117 -2.062 10 0 AAAEMN Nc1c[n+](O)c(=O)[n-]c1N 100189636 169283917 /nfs/dbraw/zinc/28/39/17/169283917.db2.gz CIPNJLLXWPKKTD-UHFFFAOYSA-N 0 1 142.118 -1.827 10 0 AAAEMN Nc1n[nH]c2c1C(=O)NC2=O 39133995 169303257 /nfs/dbraw/zinc/30/32/57/169303257.db2.gz VRGDANOVXRTRGV-UHFFFAOYSA-N 0 1 152.113 -1.125 10 0 AAAEMN Nc1[nH]c(=O)nc2[nH]c(=O)cnc12 45814481 169304263 /nfs/dbraw/zinc/30/42/63/169304263.db2.gz VNVORMBUFQMATK-UHFFFAOYSA-N 0 1 179.139 -1.411 10 0 AAAEMN Nc1nc(N)c(O)c(=O)[nH]1 16891331 169304482 /nfs/dbraw/zinc/30/44/82/169304482.db2.gz ZMWZGZSARWJATP-UHFFFAOYSA-N 0 1 142.118 -1.360 10 0 AAAEMN Nc1nc(O)c(C=O)c(NC=O)n1 207292111 169304540 /nfs/dbraw/zinc/30/45/40/169304540.db2.gz BXOUENCBSOWEBI-UHFFFAOYSA-N 0 1 182.139 -1.267 10 0 AAAEMN Nc1n[nH]c(C(=O)N2CCNCC2)n1 55164849 169304625 /nfs/dbraw/zinc/30/46/25/169304625.db2.gz OLDAPWFWBSZAAF-UHFFFAOYSA-N 0 1 196.214 -1.568 10 0 AAAEMN Nc1nc(=O)[nH]c2c1CNC2 83268233 169304934 /nfs/dbraw/zinc/30/49/34/169304934.db2.gz RSZMUVFJLNKIFI-UHFFFAOYSA-N 0 1 152.157 -1.045 10 0 AAAEMN Nc1nc(=O)cc(N(N)CCO)[nH]1 39233397 169305402 /nfs/dbraw/zinc/30/54/02/169305402.db2.gz RTBAQQUMHBVHDF-UHFFFAOYSA-N 0 1 185.187 -1.976 10 0 AAAEMN Nc1nc(N)n2c(=S)[nH]nc2n1 75576210 169305524 /nfs/dbraw/zinc/30/55/24/169305524.db2.gz ZRYHHFNINWASSA-UHFFFAOYSA-N 0 1 183.200 -1.028 10 0 AAAEMN Nc1nc(N)nc(N(CO)CO)n1 38612163 169305535 /nfs/dbraw/zinc/30/55/35/169305535.db2.gz LTHDXRBQYLHLTE-UHFFFAOYSA-N 0 1 186.175 -2.258 10 0 AAAEMN Nc1nc(NCCO)c(N)c(=O)[nH]1 25492655 169305603 /nfs/dbraw/zinc/30/56/03/169305603.db2.gz VKEXJKWBCLAZCQ-UHFFFAOYSA-N 0 1 185.187 -1.662 10 0 AAAEMN Nc1nc(N)c(CO)c(=O)[nH]1 98178296 169305705 /nfs/dbraw/zinc/30/57/05/169305705.db2.gz IMPFXTFBCNSPNW-UHFFFAOYSA-N 0 1 156.145 -1.573 10 0 AAAEMN Nc1nc(=O)[nH]c2c1C(=O)NC2=O 82396817 169306387 /nfs/dbraw/zinc/30/63/87/169306387.db2.gz MAOQWEITOQJINP-UHFFFAOYSA-N 0 1 180.123 -1.352 10 0 AAAEMN Nc1nc2c(c(=O)[nH]1)N[C@H](CO)CN2 17191999 169306557 /nfs/dbraw/zinc/30/65/57/169306557.db2.gz BOTGCSIOTOLSMF-VKHMYHEASA-N 0 1 197.198 -1.450 10 0 AAAEMN Nc1nc2c(c(=O)[n-]1)C[NH2+]CC2 34287756 169306712 /nfs/dbraw/zinc/30/67/12/169306712.db2.gz MDWJANJDNMDJHE-UHFFFAOYSA-N 0 1 166.184 -1.002 10 0 AAAEMN Nc1nc2c(c(=O)[nH]1)N[C@@H](CO)CN2 17191997 169306780 /nfs/dbraw/zinc/30/67/80/169306780.db2.gz BOTGCSIOTOLSMF-GSVOUGTGSA-N 0 1 197.198 -1.450 10 0 AAAEMN Nc1n[nH]c([C@@H](N)CCO)n1 41050661 169306789 /nfs/dbraw/zinc/30/67/89/169306789.db2.gz STMRPKDAQNQSGA-VKHMYHEASA-N 0 1 157.177 -1.231 10 0 AAAEMN Nc1n[nH]c([C@H](N)CCO)n1 41050662 169306968 /nfs/dbraw/zinc/30/69/68/169306968.db2.gz STMRPKDAQNQSGA-GSVOUGTGSA-N 0 1 157.177 -1.231 10 0 AAAEMN Nc1nc([S@@](N)=O)c2nc[nH]c2n1 28755320 169307166 /nfs/dbraw/zinc/30/71/66/169307166.db2.gz NAMNWUKDCSOQJR-CYBMUJFWSA-N 0 1 198.211 -1.084 10 0 AAAEMN Nc1nc([S@](N)=O)c2nc[nH]c2n1 28755322 169307262 /nfs/dbraw/zinc/30/72/62/169307262.db2.gz NAMNWUKDCSOQJR-ZDUSSCGKSA-N 0 1 198.211 -1.084 10 0 AAAEMN Nc1n[nH]c([C@H](N)CO)n1 41050702 169307304 /nfs/dbraw/zinc/30/73/04/169307304.db2.gz QKJMGHRBUFTDCH-UWTATZPHSA-N 0 1 143.150 -1.621 10 0 AAAEMN Nc1n[nH]c([C@@H](N)CO)n1 41050701 169307358 /nfs/dbraw/zinc/30/73/58/169307358.db2.gz QKJMGHRBUFTDCH-REOHCLBHSA-N 0 1 143.150 -1.621 10 0 AAAEMN Nc1nc2nc(N)c(=O)[nH]c2c(=O)[nH]1 75581555 169307905 /nfs/dbraw/zinc/30/79/05/169307905.db2.gz WBABRECHANROQB-UHFFFAOYSA-N 0 1 194.154 -1.829 10 0 AAAEMN Nc1ncnn1C1=NCCN1 32191439 169310540 /nfs/dbraw/zinc/31/05/40/169310540.db2.gz RAGPBPCXAJQOHD-UHFFFAOYSA-N 0 1 152.161 -1.332 10 0 AAAEMN Nc1nonc1C(=O)N1CCNCC1 54420093 169312418 /nfs/dbraw/zinc/31/24/18/169312418.db2.gz KBFWQHFGPLWECV-UHFFFAOYSA-N 0 1 197.198 -1.303 10 0 AAAEMN Nn1c(=O)cnn2c(S)nnc12 26443352 169313098 /nfs/dbraw/zinc/31/30/98/169313098.db2.gz RDVYFFOHPQBQBZ-UHFFFAOYSA-N 0 1 184.184 -1.712 10 0 AAAEMN Nn1cnn2c(S)nnc12 5522131 169313252 /nfs/dbraw/zinc/31/32/52/169313252.db2.gz XIKDBIVTMBERGC-UHFFFAOYSA-N 0 1 156.174 -1.072 10 0 AAAEMN O=C(Cn1cnnc1)N1CCNCC1 51332677 169324736 /nfs/dbraw/zinc/32/47/36/169324736.db2.gz IHFIKRMQQAZCNK-UHFFFAOYSA-N 0 1 195.226 -1.290 10 0 AAAEMN O=C(NCCO)[C@@H]1CNCCO1 43707941 169328666 /nfs/dbraw/zinc/32/86/66/169328666.db2.gz RZKJNQVNQXPCLC-LURJTMIESA-N 0 1 174.200 -1.917 10 0 AAAEMN O=C(NCCO)[C@H]1CNCCO1 43707942 169328915 /nfs/dbraw/zinc/32/89/15/169328915.db2.gz RZKJNQVNQXPCLC-ZCFIWIBFSA-N 0 1 174.200 -1.917 10 0 AAAEMN O=C([O-])CCN1CC[NH2+]CC1=O 88189343 169338131 /nfs/dbraw/zinc/33/81/31/169338131.db2.gz NNZMMJMUKNIPCD-UHFFFAOYSA-N 0 1 172.184 -1.107 10 0 AAAEMN O=C([O-])C[NH2+]CC(=O)CO 34333777 169341047 /nfs/dbraw/zinc/34/10/47/169341047.db2.gz WKMZZYMHPNDCQD-UHFFFAOYSA-N 0 1 147.130 -1.778 10 0 AAAEMN O=C([O-])C[NH2+][C@@H]1CC(=O)NC1=O 36854918 169341653 /nfs/dbraw/zinc/34/16/53/169341653.db2.gz DPAUXNDEGFRGBS-GSVOUGTGSA-N 0 1 172.140 -1.924 10 0 AAAEMN O=C(c1ccn[nH]1)N(CCO)CCO 40751643 169362674 /nfs/dbraw/zinc/36/26/74/169362674.db2.gz OXCULIIJQKFGJJ-UHFFFAOYSA-N 0 1 199.210 -1.164 10 0 AAAEMN O=C1CCNC[C@@H]1O 2524897 169373811 /nfs/dbraw/zinc/37/38/11/169373811.db2.gz LYOGWMOAEKBTII-YFKPBYRVSA-N 0 1 115.132 -1.090 10 0 in-vitro AAAEMN O=C1CCNC[C@H]1O 95937973 169373997 /nfs/dbraw/zinc/37/39/97/169373997.db2.gz LYOGWMOAEKBTII-RXMQYKEDSA-N 0 1 115.132 -1.090 10 0 in-vitro AAAEMN [O-]C1=CC[NH+]=C(N2CCNCC2)N1 96663767 169374106 /nfs/dbraw/zinc/37/41/06/169374106.db2.gz CNYWPKHNXLPQEU-UHFFFAOYSA-N 0 1 182.227 -1.233 10 0 AAAEMN O=C1COC(=O)C1O 26665964 169379201 /nfs/dbraw/zinc/37/92/01/169379201.db2.gz KJAYGHVGOHRGIP-VKHMYHEASA-N 0 1 116.072 -1.527 10 0 AAAEMN O=C1COC(=O)C1O 114648753 169379904 /nfs/dbraw/zinc/37/99/04/169379904.db2.gz KJAYGHVGOHRGIP-GSVOUGTGSA-N 0 1 116.072 -1.527 10 0 AAAEMN O=C1COCC(=O)N1Cc1nnc[nH]1 41043021 169379950 /nfs/dbraw/zinc/37/99/50/169379950.db2.gz CQXPHEIOODVCOB-UHFFFAOYSA-N 0 1 196.166 -1.310 10 0 AAAEMN O=C1C[C@@H](C(=O)N2CCNCC2)CN1 82638100 169380985 /nfs/dbraw/zinc/38/09/85/169380985.db2.gz HPDBHYMLZKGPND-SSDOTTSWSA-N 0 1 197.238 -1.446 10 0 AAAEMN O=C1C[C@H](C(=O)N2CCNCC2)CN1 82638101 169382390 /nfs/dbraw/zinc/38/23/90/169382390.db2.gz HPDBHYMLZKGPND-ZETCQYMHSA-N 0 1 197.238 -1.446 10 0 AAAEMN O=C1NCCN2C[C@@H](O)C[C@@H]12 255981602 169386509 /nfs/dbraw/zinc/38/65/09/169386509.db2.gz JQCSFFVNZWKQOP-WDSKDSINSA-N 0 1 156.185 -1.449 10 0 AAAEMN CON1C[C@@H](N)C1=O 139540740 343995276 /nfs/dbraw/zinc/99/52/76/343995276.db2.gz ZBEXEHNNLJOYEL-GSVOUGTGSA-N 0 1 116.120 -1.283 10 0 AAAEMN NCC(=O)CC[C@H]([NH3+])C(=O)[O-] 36519597 171022754 /nfs/dbraw/zinc/02/27/54/171022754.db2.gz FPWNMEGVZNOPEE-YFKPBYRVSA-N 0 1 160.173 -1.294 10 0 AAAEMN NCC(=O)CC[C@@H]([NH3+])C(=O)[O-] 36519599 171022991 /nfs/dbraw/zinc/02/29/91/171022991.db2.gz FPWNMEGVZNOPEE-RXMQYKEDSA-N 0 1 160.173 -1.294 10 0 AAAEMN CC(=O)Nc1c(N)nc(N)[nH]c1=O 25491802 171043938 /nfs/dbraw/zinc/04/39/38/171043938.db2.gz UEHJBHRJWPYURG-UHFFFAOYSA-N 0 1 183.171 -1.107 10 0 AAAEMN [NH3+]CC(=O)OCC(=O)[O-] 26252693 171044779 /nfs/dbraw/zinc/04/47/79/171044779.db2.gz JKYHTVIGJFKHAN-UHFFFAOYSA-N 0 1 133.103 -1.427 10 0 AAAEMN NCC(=O)C[C@]([NH3+])(CF)C(=O)[O-] 39399107 171046564 /nfs/dbraw/zinc/04/65/64/171046564.db2.gz VJSMAXVANQIPSK-LURJTMIESA-N 0 1 178.163 -1.344 10 0 AAAEMN NCC(=O)Nc1cnn(CC(N)=O)c1 37024629 171062049 /nfs/dbraw/zinc/06/20/49/171062049.db2.gz TYGUNZJWBZNWBR-UHFFFAOYSA-N 0 1 197.198 -1.734 10 0 AAAEMN CN(C)C(=O)C(=O)N1CCNCC1 36904487 171062576 /nfs/dbraw/zinc/06/25/76/171062576.db2.gz ZFHVSHJVGWFXBX-UHFFFAOYSA-N 0 1 185.227 -1.494 10 0 AAAEMN NCC(=O)N1CCCC[C@H]1C(N)=O 37498067 171064676 /nfs/dbraw/zinc/06/46/76/171064676.db2.gz BSWQZWQTWYPVOO-LURJTMIESA-N 0 1 185.227 -1.189 10 0 AAAEMN NCC(=O)N1CCCC[C@@H]1C(N)=O 37498068 171065113 /nfs/dbraw/zinc/06/51/13/171065113.db2.gz BSWQZWQTWYPVOO-ZCFIWIBFSA-N 0 1 185.227 -1.189 10 0 AAAEMN CC(C)(C)[C@@H](N)C(=O)NCC(N)=O 77558552 171068881 /nfs/dbraw/zinc/06/88/81/171068881.db2.gz BQRMARQFHLJSAD-LURJTMIESA-N 0 1 187.243 -1.039 10 0 AAAEMN [NH2+]=C1NC([O-])=C2NN=N[C@H]2N1 39059541 171071645 /nfs/dbraw/zinc/07/16/45/171071645.db2.gz JQEYKFMPCHACPK-NHYDCYSISA-N 0 1 154.133 -1.904 10 0 AAAEMN [NH2+]=C1NC([O-])=C2NN=N[C@@H]2N1 39059540 171071670 /nfs/dbraw/zinc/07/16/70/171071670.db2.gz JQEYKFMPCHACPK-NCGGTJAESA-N 0 1 154.133 -1.904 10 0 AAAEMN [NH2+]=C1NC([O-])=C2NN=N[C@H]2N1 39059542 171071953 /nfs/dbraw/zinc/07/19/53/171071953.db2.gz JQEYKFMPCHACPK-JCYAYHJZSA-N 0 1 154.133 -1.904 10 0 AAAEMN Nc1[nH]c(=O)[nH]c(=O)c1F 39053465 171072066 /nfs/dbraw/zinc/07/20/66/171072066.db2.gz WTSJNKDJPYBJFH-UHFFFAOYSA-N 0 1 145.093 -1.216 10 0 AAAEMN NC(=O)c1nnc(C(N)=O)[nH]1 39065007 171074854 /nfs/dbraw/zinc/07/48/54/171074854.db2.gz CNKWYSDYKQZVGN-UHFFFAOYSA-N 0 1 155.117 -1.998 10 0 AAAEMN NCC(=O)N1CCCN1 39095926 171075019 /nfs/dbraw/zinc/07/50/19/171075019.db2.gz GLTFNMULINRHLH-UHFFFAOYSA-N 0 1 129.163 -1.318 10 0 AAAEMN Nc1n[nH]c(NCCO)c1N 39136871 171077144 /nfs/dbraw/zinc/07/71/44/171077144.db2.gz XLAMBPJLJFPXME-UHFFFAOYSA-N 0 1 157.177 -1.022 10 0 AAAEMN [NH3+]CC(=O)C[P@H](=O)[O-] 40846284 171081986 /nfs/dbraw/zinc/08/19/86/171081986.db2.gz HSBZYTYIOSQDKA-UHFFFAOYSA-N 0 1 137.075 -1.019 10 0 AAAEMN NCC(=O)N1CCC[C@H]1C(N)=O 20294971 171213464 /nfs/dbraw/zinc/21/34/64/171213464.db2.gz LENAFVMQJFJAGN-YFKPBYRVSA-N 0 1 171.200 -1.579 10 0 AAAEMN NCC(=O)N[C@@H]1CCCNC1=O 50397718 171096118 /nfs/dbraw/zinc/09/61/18/171096118.db2.gz GDYBSPYDUJHDNR-RXMQYKEDSA-N 0 1 171.200 -1.660 10 0 AAAEMN NCC1=[NH+]CC[C@@H](C(=O)[O-])N1 59246027 171101632 /nfs/dbraw/zinc/10/16/32/171101632.db2.gz FXPVXLLICWGRGN-BYPYZUCNSA-N 0 1 157.173 -1.210 10 0 AAAEMN NCC1=[NH+]CC[C@H](C(=O)[O-])N1 59246028 171101711 /nfs/dbraw/zinc/10/17/11/171101711.db2.gz FXPVXLLICWGRGN-SCSAIBSYSA-N 0 1 157.173 -1.210 10 0 AAAEMN NC(=O)c1[nH]c(N)nc1N 75528017 171112638 /nfs/dbraw/zinc/11/26/38/171112638.db2.gz SIANJSXUSIKHLQ-UHFFFAOYSA-N 0 1 141.134 -1.327 10 0 AAAEMN O=C([O-])C[C@H]1C[NH2+]CC(=O)N1 83269142 171128269 /nfs/dbraw/zinc/12/82/69/171128269.db2.gz HMOKSCKVFPVTKZ-BYPYZUCNSA-N 0 1 158.157 -1.451 10 0 AAAEMN O=C([O-])C[C@@H]1C[NH2+]CC(=O)N1 83269143 171128696 /nfs/dbraw/zinc/12/86/96/171128696.db2.gz HMOKSCKVFPVTKZ-SCSAIBSYSA-N 0 1 158.157 -1.451 10 0 AAAEMN O=C1N=C2NNN[C@H]2C(=O)N1 85210622 171131624 /nfs/dbraw/zinc/13/16/24/171131624.db2.gz RWVBGTKOJMMJAI-PVQJCKRUSA-N 0 1 155.117 -2.384 10 0 AAAEMN Nc1[nH][nH]c2cc(=O)[nH]c(=O)c1-2 89220073 171133640 /nfs/dbraw/zinc/13/36/40/171133640.db2.gz KPPLYNOBVCKUAD-UHFFFAOYSA-N 0 1 166.140 -1.196 10 0 AAAEMN O=C([O-])C[C@H]1CNC(=O)C[NH2+]1 95757856 171138457 /nfs/dbraw/zinc/13/84/57/171138457.db2.gz UUZPMOBIEKGIKT-BYPYZUCNSA-N 0 1 158.157 -1.451 10 0 AAAEMN O=C([O-])C[C@@H]1CNC(=O)C[NH2+]1 95757858 171138543 /nfs/dbraw/zinc/13/85/43/171138543.db2.gz UUZPMOBIEKGIKT-SCSAIBSYSA-N 0 1 158.157 -1.451 10 0 AAAEMN NC(=O)[C@@H]1C[NH2+]CCN1C(=O)[O-] 148966640 344061009 /nfs/dbraw/zinc/06/10/09/344061009.db2.gz TYWMJRNURNLDHI-BYPYZUCNSA-N 0 1 173.172 -1.577 10 0 AAAEMN O=C([O-])C[NH2+][C@H]1CC(=O)NC1=O 102672114 171146776 /nfs/dbraw/zinc/14/67/76/171146776.db2.gz DPAUXNDEGFRGBS-VKHMYHEASA-N 0 1 172.140 -1.924 10 0 AAAEMN CC1(C)C[C@@H]1NC(=O)CNC(=O)CN 45136492 171153063 /nfs/dbraw/zinc/15/30/63/171153063.db2.gz QXQRIEDQUDVVGL-LURJTMIESA-N 0 1 199.254 -1.024 10 0 AAAEMN CC1(C)C[C@H]1NC(=O)CNC(=O)CN 45136493 171153112 /nfs/dbraw/zinc/15/31/12/171153112.db2.gz QXQRIEDQUDVVGL-ZCFIWIBFSA-N 0 1 199.254 -1.024 10 0 AAAEMN NCC(=O)Nc1nccnn1 123876506 171156551 /nfs/dbraw/zinc/15/65/51/171156551.db2.gz KCEZWZVNHYRSIP-UHFFFAOYSA-N 0 1 153.145 -1.231 10 0 AAAEMN [NH3+]C[P@](=O)([O-])CC[C@H]([NH3+])C(=O)[O-] 13674116 171166938 /nfs/dbraw/zinc/16/69/38/171166938.db2.gz GDAVSCQVRLNXKH-BYPYZUCNSA-N 0 1 196.143 -1.025 10 0 AAAEMN C[S@@](=O)CC(=O)N1CCNCC1 82636490 171173725 /nfs/dbraw/zinc/17/37/25/171173725.db2.gz MXSHKPDJMNCDIF-LBPRGKRZSA-N 0 1 190.268 -1.203 10 0 AAAEMN N=C1NC=N[C@H](O)N1 44075678 171190258 /nfs/dbraw/zinc/19/02/58/171190258.db2.gz OOGSYSVTFDRODC-VKHMYHEASA-N 0 1 114.108 -1.792 10 0 AAAEMN N=C1NC=N[C@@H](O)N1 44075675 171190263 /nfs/dbraw/zinc/19/02/63/171190263.db2.gz OOGSYSVTFDRODC-GSVOUGTGSA-N 0 1 114.108 -1.792 10 0 AAAEMN O=C1NC(=O)C2(N1)NC(=O)NC2=O 198704719 171219129 /nfs/dbraw/zinc/21/91/29/171219129.db2.gz CLDNYUWHLAPZPM-UHFFFAOYSA-N 0 1 184.111 -2.639 10 0 AAAEMN NCC(=O)N1CCC[C@@H]1C(N)=O 20294967 171213597 /nfs/dbraw/zinc/21/35/97/171213597.db2.gz LENAFVMQJFJAGN-RXMQYKEDSA-N 0 1 171.200 -1.579 10 0 AAAEMN CNc1nnc([C@H](N)CO)n1C 156776083 344095260 /nfs/dbraw/zinc/09/52/60/344095260.db2.gz ODQMFLCXJHMSGR-SCSAIBSYSA-N 0 1 171.204 -1.151 10 0 AAAEMN CN1CCC[C@H](NS(N)(=O)=O)C1 160869999 344179498 /nfs/dbraw/zinc/17/94/98/344179498.db2.gz ARJOXYARYVEDSY-LURJTMIESA-N 0 1 193.272 -1.126 10 0 AAAEMN NCC(=O)Nc1ccc(=O)[nH]n1 161105179 344185039 /nfs/dbraw/zinc/18/50/39/344185039.db2.gz GZJAUMTWVKGWOP-UHFFFAOYSA-N 0 1 168.156 -1.333 10 0 AAAEMN C[C@@H](C(=O)NC1CC1)N1C[C@H](N)C1=O 162690939 344212322 /nfs/dbraw/zinc/21/23/22/344212322.db2.gz XGPLWQCBIHJPQJ-FSPLSTOPSA-N 0 1 197.238 -1.177 10 0 AAAEMN C[C@H](C(=O)NC1CC1)N1C[C@@H](N)C1=O 162691337 344212328 /nfs/dbraw/zinc/21/23/28/344212328.db2.gz XGPLWQCBIHJPQJ-IYSWYEEDSA-N 0 1 197.238 -1.177 10 0 AAAEMN Nc1n[nH]c([C@@H]2C[C@H](O)CN2)n1 163693229 344226837 /nfs/dbraw/zinc/22/68/37/344226837.db2.gz MCCOXKMEEUNUFG-IMJSIDKUSA-N 0 1 169.188 -1.218 10 0 AAAEMN Nc1nnc([C@@H]2C[C@H](O)CN2)n1N 163704898 344227578 /nfs/dbraw/zinc/22/75/78/344227578.db2.gz CUUYRWWXKCVSPA-IMJSIDKUSA-N 0 1 184.203 -2.031 10 0 AAAEMN COC[C@@H](N)C(=O)Nc1nccnn1 165170091 344259033 /nfs/dbraw/zinc/25/90/33/344259033.db2.gz YDELKJMGSDCZBH-RXMQYKEDSA-N 0 1 197.198 -1.216 10 0 AAAEMN Nc1ncnc2nc([C@@H](N)CO)[nH]c12 167327885 344302806 /nfs/dbraw/zinc/30/28/06/344302806.db2.gz LIAKBBBKTSXYEZ-VKHMYHEASA-N 0 1 194.198 -1.073 10 0 AAAEMN COC(=O)[C@@H]([NH3+])CCS(=O)(=O)[O-] 196654299 344358429 /nfs/dbraw/zinc/35/84/29/344358429.db2.gz BMQFMDLFIHTTDZ-BYPYZUCNSA-N 0 1 197.212 -1.235 10 0 AAAEMN NC(=O)CCN1C[C@H](N)C1=O 227620307 344538226 /nfs/dbraw/zinc/53/82/26/344538226.db2.gz YFTFASOURZYLKH-BYPYZUCNSA-N 0 1 157.173 -1.969 10 0 AAAEMN NC(=O)CCN1C[C@@H](N)C1=O 227620302 344538229 /nfs/dbraw/zinc/53/82/29/344538229.db2.gz YFTFASOURZYLKH-SCSAIBSYSA-N 0 1 157.173 -1.969 10 0 AAAEMN N[C@H]1CN(C[C@@H]2CCC(=O)N2)C1=O 227626664 344539574 /nfs/dbraw/zinc/53/95/74/344539574.db2.gz PLRNNFVAHIUDOY-WDSKDSINSA-N 0 1 183.211 -1.566 10 0 AAAEMN N[C@H]1CN(C[C@H]2CCC(=O)N2)C1=O 227626675 344539576 /nfs/dbraw/zinc/53/95/76/344539576.db2.gz PLRNNFVAHIUDOY-RITPCOANSA-N 0 1 183.211 -1.566 10 0 AAAEMN N[C@@H]1CN(C[C@@H]2CCC(=O)N2)C1=O 227626659 344539580 /nfs/dbraw/zinc/53/95/80/344539580.db2.gz PLRNNFVAHIUDOY-NTSWFWBYSA-N 0 1 183.211 -1.566 10 0 AAAEMN C[C@@H](O)CCN1C[C@H](N)C1=O 227626638 344539584 /nfs/dbraw/zinc/53/95/84/344539584.db2.gz IJINHXOAPKGGEY-RITPCOANSA-N 0 1 158.201 -1.073 10 0 AAAEMN CC(C)(O)CN1C[C@H](N)C1=O 227626191 344539594 /nfs/dbraw/zinc/53/95/94/344539594.db2.gz YLXQYHBENZTLHE-YFKPBYRVSA-N 0 1 158.201 -1.073 10 0 AAAEMN N[C@H]1CN([C@@H]2CCC(=O)NC2=O)C1=O 227627178 344539598 /nfs/dbraw/zinc/53/95/98/344539598.db2.gz BAXLPEGDLHCKTR-CRCLSJGQSA-N 0 1 197.194 -2.039 10 0 AAAEMN N[C@@H]1CN([C@@H]2CCC(=O)NC2=O)C1=O 227627174 344539613 /nfs/dbraw/zinc/53/96/13/344539613.db2.gz BAXLPEGDLHCKTR-RFZPGFLSSA-N 0 1 197.194 -2.039 10 0 AAAEMN C[C@H](O)CN1C[C@H](N)C1=O 227624955 344539616 /nfs/dbraw/zinc/53/96/16/344539616.db2.gz ACYHKITUGPJIFS-WHFBIAKZSA-N 0 1 144.174 -1.463 10 0 AAAEMN N[C@@H]1CN(C[C@H]2CCC(=O)N2)C1=O 227626670 344539629 /nfs/dbraw/zinc/53/96/29/344539629.db2.gz PLRNNFVAHIUDOY-PHDIDXHHSA-N 0 1 183.211 -1.566 10 0 AAAEMN C[C@@H](O)CN1C[C@H](N)C1=O 227624951 344539632 /nfs/dbraw/zinc/53/96/32/344539632.db2.gz ACYHKITUGPJIFS-UHNVWZDZSA-N 0 1 144.174 -1.463 10 0 AAAEMN N[C@@H]1CN(CCN2CCOCC2)C1=O 227618237 344536938 /nfs/dbraw/zinc/53/69/38/344536938.db2.gz PJWDLNKYDFVABP-MRVPVSSYSA-N 0 1 199.254 -1.512 10 0 AAAEMN NC(=O)[C@H](O)CNc1nc(N)n[nH]1 228684738 344565966 /nfs/dbraw/zinc/56/59/66/344565966.db2.gz OPKXJPUQIPHZOZ-UWTATZPHSA-N 0 1 186.175 -2.355 10 0 AAAEMN N[C@@H]1CN([C@H]2CNC(=O)C2)C1=O 229046898 344580332 /nfs/dbraw/zinc/58/03/32/344580332.db2.gz NCGNOCUQIGSISG-RFZPGFLSSA-N 0 1 169.184 -1.956 10 0 AAAEMN Nc1n[nH]c(N[C@@H]2CNC(=O)C2)n1 229376237 344593121 /nfs/dbraw/zinc/59/31/21/344593121.db2.gz PIXFBGLWBCSOEP-VKHMYHEASA-N 0 1 182.187 -1.313 10 0 AAAEMN CNC(=O)C(C)(C)CN1C[C@@H](N)C1=O 230400029 344635020 /nfs/dbraw/zinc/63/50/20/344635020.db2.gz BSFFQFGQQLQNBX-ZCFIWIBFSA-N 0 1 199.254 -1.072 10 0 AAAEMN C[N@H+]1CC[C@](O)(S(=O)(=O)[O-])C1 234391916 344719559 /nfs/dbraw/zinc/71/95/59/344719559.db2.gz RIBARDRRMVWRDY-YFKPBYRVSA-N 0 1 181.213 -1.102 10 0 AAAEMN Cn1cnc(CN2C[C@@H](N)C2=O)n1 236117781 344774736 /nfs/dbraw/zinc/77/47/36/344774736.db2.gz UGQKTTTXWRGRDT-RXMQYKEDSA-N 0 1 181.199 -1.515 10 0 AAAEMN O=C(c1ccn[nH]1)N1C[C@@H](O)[C@H](O)C1 236523013 344787510 /nfs/dbraw/zinc/78/75/10/344787510.db2.gz AJLRFYYRFKACOB-RNFRBKRXSA-N 0 1 197.194 -1.413 10 0 AAAEMN NC(=O)CN1CCNCCC1=O 238543609 344812145 /nfs/dbraw/zinc/81/21/45/344812145.db2.gz POPWFGOXYOAWGF-UHFFFAOYSA-N 0 1 171.200 -1.706 10 0 AAAEMN NC(=O)[C@H](N)[C@H](O)C(F)(F)F 238611658 344815712 /nfs/dbraw/zinc/81/57/12/344815712.db2.gz OMJNCLAQMBRAHD-NCGGTJAESA-N 0 1 172.106 -1.278 10 0 AAAEMN Cn1cc([C@H](N)c2c[nH]nn2)nn1 306279849 345165496 /nfs/dbraw/zinc/16/54/96/345165496.db2.gz ZKYXIDIMJZMVLU-ZCFIWIBFSA-N 0 1 179.187 -1.019 10 0 AAAEMN C[C@@H]1CN(C)C[C@H]1NS(N)(=O)=O 306280228 345165503 /nfs/dbraw/zinc/16/55/03/345165503.db2.gz HZSHUUIVKQPFKN-PHDIDXHHSA-N 0 1 193.272 -1.270 10 0 AAAEMN O[C@@H]1COC[C@@H]1N[C@H]1COC[C@H]1O 306340766 345215614 /nfs/dbraw/zinc/21/56/14/345215614.db2.gz ZAWPPPWBQLMLFP-RULNZFCNSA-N 0 1 189.211 -1.905 10 0 AAAEMN O[C@@H]1COC[C@@H]1N[C@@H]1COC[C@H]1O 306340768 345215644 /nfs/dbraw/zinc/21/56/44/345215644.db2.gz ZAWPPPWBQLMLFP-ULAWRXDQSA-N 0 1 189.211 -1.905 10 0 AAAEMN Nc1n[nH]c(N2C[C@@H](O)[C@H](CO)C2)n1 306470010 345332875 /nfs/dbraw/zinc/33/28/75/345332875.db2.gz QAGZFCHEISFDTG-CRCLSJGQSA-N 0 1 199.214 -1.824 10 0 AAAEMN Nc1n[nH]c(N2C[C@H](O)[C@@H](CO)C2)n1 306470012 345332820 /nfs/dbraw/zinc/33/28/20/345332820.db2.gz QAGZFCHEISFDTG-UHNVWZDZSA-N 0 1 199.214 -1.824 10 0 AAAEMN CCN1C[C@@H](O)C[C@@H]1C(N)=O 306577241 345454947 /nfs/dbraw/zinc/45/49/47/345454947.db2.gz UVZRMKVRIPDVEV-NTSWFWBYSA-N 0 1 158.201 -1.073 10 0 AAAEMN O=C([C@@H]1COCCO1)N1CCNC1 306589219 345466250 /nfs/dbraw/zinc/46/62/50/345466250.db2.gz WWBPJEZUCIKZFQ-ZETCQYMHSA-N 0 1 186.211 -1.209 10 0 AAAEMN NNc1cncc(N2CC(O)C2)n1 306670979 345533410 /nfs/dbraw/zinc/53/34/10/345533410.db2.gz FENKBLQTYKHVNU-UHFFFAOYSA-N 0 1 181.199 -1.057 10 0 AAAEMN CN1CC(N[C@H]2CC(=O)N(C)C2=O)C1 306810769 345629841 /nfs/dbraw/zinc/62/98/41/345629841.db2.gz VDXNFIAPJRLEPH-ZETCQYMHSA-N 0 1 197.238 -1.353 10 0 AAAEMN Cc1nnc(C2(O)CNC2)n1C 306893324 345688880 /nfs/dbraw/zinc/68/88/80/345688880.db2.gz YCAWZADRHPDTFJ-UHFFFAOYSA-N 0 1 168.200 -1.086 10 0 AAAEMN Cn1nnc([C@@H](O)c2nnc[nH]2)n1 307243630 345917741 /nfs/dbraw/zinc/91/77/41/345917741.db2.gz KEMAJJLUDDMPGG-VKHMYHEASA-N 0 1 181.159 -1.590 10 0 AAAEMN NCC(=O)N1CCC[S@](=O)CC1 307271239 345938352 /nfs/dbraw/zinc/93/83/52/345938352.db2.gz ICMCTDKNTSKAKM-LBPRGKRZSA-N 0 1 190.268 -1.074 10 0 AAAEMN NC(=O)[C@H](N)CN1CC(O)C1 307328683 345974343 /nfs/dbraw/zinc/97/43/43/345974343.db2.gz WDRDMUVSYRREPZ-RXMQYKEDSA-N 0 1 159.189 -2.525 10 0 AAAEMN Cc1nc(CNC(=S)NN)n[nH]1 307323497 345970941 /nfs/dbraw/zinc/97/09/41/345970941.db2.gz CXWBWRHZCUBXPA-UHFFFAOYSA-N 0 1 186.244 -1.049 10 0 AAAEMN C[C@@](N)(CO)c1nc(N)nc(N)n1 307470099 346059379 /nfs/dbraw/zinc/05/93/79/346059379.db2.gz UVLFSNIRSZHNBF-ZCFIWIBFSA-N 0 1 184.203 -1.798 10 0 AAAEMN CN1CCN(C)[C@H](CNN)C1 307488774 346070541 /nfs/dbraw/zinc/07/05/41/346070541.db2.gz DPODIFNSOIRAJY-SSDOTTSWSA-N 0 1 158.249 -1.305 10 0 AAAEMN CN1CCN(C)[C@@H](CNN)C1 307488790 346070547 /nfs/dbraw/zinc/07/05/47/346070547.db2.gz DPODIFNSOIRAJY-ZETCQYMHSA-N 0 1 158.249 -1.305 10 0 AAAEMN Cc1cn(C[C@H](N)C(N)=O)ccc1=O 307541045 346101221 /nfs/dbraw/zinc/10/12/21/346101221.db2.gz RQSKRBRKXUUGMN-ZETCQYMHSA-N 0 1 195.222 -1.031 10 0 AAAEMN COC(=O)[C@@H]1CN[C@@H]2C(=O)NC[C@@H]2C1 584880958 346748400 /nfs/dbraw/zinc/74/84/00/346748400.db2.gz KSQIXYNWVRISFN-ACZMJKKPSA-N 0 1 198.222 -1.117 10 0 AAAEMN NC(=O)N1CCN[C@H](c2nn[nH]n2)C1 616635988 347137316 /nfs/dbraw/zinc/13/73/16/347137316.db2.gz ZXEUUUYTHBQWKN-BYPYZUCNSA-N 0 1 197.202 -1.775 10 0 AAAEMN CC(=O)N1CCN[C@@H](c2nn[nH]n2)C1 616652278 347152418 /nfs/dbraw/zinc/15/24/18/347152418.db2.gz DCDSRVFRWZDWLU-ZCFIWIBFSA-N 0 1 196.214 -1.308 10 0 AAAEMN N[C@@H]1CN([C@@H]2CCOC[C@@H]2O)C1=O 575466165 352266721 /nfs/dbraw/zinc/26/67/21/352266721.db2.gz BRRBKMDDPQHGFI-QYNIQEEDSA-N 0 1 186.211 -1.694 10 0 AAAEMN N[C@@H]1CN([C@@H]2CCNC2=O)C1=O 575525646 352536074 /nfs/dbraw/zinc/53/60/74/352536074.db2.gz IHLDITBWFQPOAJ-RFZPGFLSSA-N 0 1 169.184 -1.956 10 0 AAAEMN N=C(NO)[C@@H]1COCCN1 575538351 352594439 /nfs/dbraw/zinc/59/44/39/352594439.db2.gz PUXXNDGVWVIQKI-BYPYZUCNSA-N 0 1 145.162 -1.069 10 0 AAAEMN O[C@@H]1COC[C@@H]1N[C@H]1CNOC1 575571566 352731278 /nfs/dbraw/zinc/73/12/78/352731278.db2.gz QBGZLMJUGRFROU-LYFYHCNISA-N 0 1 174.200 -1.761 10 0 AAAEMN CN1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO 3874427 342985839 /nfs/dbraw/zinc/98/58/39/342985839.db2.gz AAKDPDFZMNYDLR-WNJXEPBRSA-N 0 1 177.200 -2.625 10 0 in-man AAAEMN Nc1nc(N)c(NC=O)c(=O)[nH]1 5112665 342998778 /nfs/dbraw/zinc/99/87/78/342998778.db2.gz GIMRVVLNBSNCLO-REOHCLBHSA-N 0 1 169.144 -2.687 10 0 in-vitro AAAEMN Nc1nc(N)c(NC=O)c(=O)[nH]1 5112664 342998833 /nfs/dbraw/zinc/99/88/33/342998833.db2.gz GIMRVVLNBSNCLO-UWTATZPHSA-N 0 1 169.144 -2.687 10 0 in-vitro AAAEMN OC[C@@H](O)[C@H](O)[C@@H](O)c1nn[nH]n1 17190232 343046279 /nfs/dbraw/zinc/04/62/79/343046279.db2.gz AQAONKSLRDMVDP-FLRLBIABSA-N 0 1 190.159 -3.053 10 0 AAAEMN C[C@H]1O[C@H](N)[C@@H](O)[C@@H](O)[C@@H]1O 22059734 343077983 /nfs/dbraw/zinc/07/79/83/343077983.db2.gz UTVXFQMLZSPQLB-PQMKYFCFSA-N 0 1 163.173 -2.227 10 0 in-vitro AAAEMN Cc1nn2c(S)nnc2n(N)c1=O 26443355 343088520 /nfs/dbraw/zinc/08/85/20/343088520.db2.gz BNLPBIKNKCHDEL-UHFFFAOYSA-N 0 1 198.211 -1.403 10 0 AAAEMN CN(C)[C@@H]1CS(=O)(=O)C[C@@H]1N 31989967 343095165 /nfs/dbraw/zinc/09/51/65/343095165.db2.gz MWXSSKQWRNFBEA-NTSWFWBYSA-N 0 1 178.257 -1.328 10 0 AAAEMN CN(C)[C@@H]1CS(=O)(=O)C[C@H]1N 31989971 343095198 /nfs/dbraw/zinc/09/51/98/343095198.db2.gz MWXSSKQWRNFBEA-PHDIDXHHSA-N 0 1 178.257 -1.328 10 0 AAAEMN CN(C)[C@H]1CS(=O)(=O)C[C@H]1N 31989973 343095369 /nfs/dbraw/zinc/09/53/69/343095369.db2.gz MWXSSKQWRNFBEA-RITPCOANSA-N 0 1 178.257 -1.328 10 0 AAAEMN N=C(N)NC(=O)c1nccnc1N 33753639 343106273 /nfs/dbraw/zinc/10/62/73/343106273.db2.gz GTOFYYPYNNNMLP-UHFFFAOYSA-N 0 1 180.171 -1.318 10 0 AAAEMN N[C@@H]1C(=O)N[C@H]1CO 34253563 343114450 /nfs/dbraw/zinc/11/44/50/343114450.db2.gz WVDHXMSAEWBYSV-HRFVKAFMSA-N 0 1 116.120 -2.196 10 0 AAAEMN N[C@H]1C(=O)N[C@@H]1CO 34253564 343114497 /nfs/dbraw/zinc/11/44/97/343114497.db2.gz WVDHXMSAEWBYSV-PWNYCUMCSA-N 0 1 116.120 -2.196 10 0 AAAEMN N[C@@H]1C(=O)N[C@@H]1CO 34253562 343114526 /nfs/dbraw/zinc/11/45/26/343114526.db2.gz WVDHXMSAEWBYSV-GBXIJSLDSA-N 0 1 116.120 -2.196 10 0 AAAEMN CN1C(=O)C[C@@H]([NH2+]CC(=O)[O-])C1=O 36854923 343150836 /nfs/dbraw/zinc/15/08/36/343150836.db2.gz YSUCCEXIABIHPE-SCSAIBSYSA-N 0 1 186.167 -1.582 10 0 AAAEMN CNC(=O)CN[C@H]1CCCCNC1=O 37208111 343162602 /nfs/dbraw/zinc/16/26/02/343162602.db2.gz KOHXWJGAYNGZOU-ZETCQYMHSA-N 0 1 199.254 -1.009 10 0 AAAEMN CNC(=O)CN[C@@H]1CCCCNC1=O 37208110 343162692 /nfs/dbraw/zinc/16/26/92/343162692.db2.gz KOHXWJGAYNGZOU-SSDOTTSWSA-N 0 1 199.254 -1.009 10 0 AAAEMN C[C@H](N[C@H]1COC[C@@H]1O)C(N)=O 37891222 343179790 /nfs/dbraw/zinc/17/97/90/343179790.db2.gz JMTVHQKCJSOOBX-ZLUOBGJFSA-N 0 1 174.200 -1.791 10 0 AAAEMN C[C@H](N[C@@H]1COC[C@@H]1O)C(N)=O 37891220 343179940 /nfs/dbraw/zinc/17/99/40/343179940.db2.gz JMTVHQKCJSOOBX-JKUQZMGJSA-N 0 1 174.200 -1.791 10 0 AAAEMN CNC(=O)CN[C@@H]1COC[C@H]1O 37886458 343180002 /nfs/dbraw/zinc/18/00/02/343180002.db2.gz NTXHXMGOFQCIAG-PHDIDXHHSA-N 0 1 174.200 -1.918 10 0 AAAEMN CN1CCN2C[C@H](O)C[C@H]2C1=O 39116042 343201450 /nfs/dbraw/zinc/20/14/50/343201450.db2.gz OHFBKLJOAXZZTD-RQJHMYQMSA-N 0 1 170.212 -1.106 10 0 AAAEMN O=C([O-])C1NCC[NH2+]1 39644702 343213790 /nfs/dbraw/zinc/21/37/90/343213790.db2.gz DKXKVWKTEATBQK-UHFFFAOYSA-N 0 1 116.120 -1.410 10 0 AAAEMN C[C@H](O)[C@@H](N)c1nc(N)n[nH]1 41050686 343227521 /nfs/dbraw/zinc/22/75/21/343227521.db2.gz VCPBRZFGIMHTLR-STHAYSLISA-N 0 1 157.177 -1.233 10 0 AAAEMN C[C@H](O)[C@H](N)c1nc(N)n[nH]1 41050684 343227743 /nfs/dbraw/zinc/22/77/43/343227743.db2.gz VCPBRZFGIMHTLR-HRFVKAFMSA-N 0 1 157.177 -1.233 10 0 AAAEMN CNC(=O)[C@H](C)N[C@@H]1COC[C@@H]1O 42562420 343247501 /nfs/dbraw/zinc/24/75/01/343247501.db2.gz WICOFYGDIDPQSN-XVMARJQXSA-N 0 1 188.227 -1.530 10 0 AAAEMN CNC(=O)[C@H](C)N[C@H]1COC[C@@H]1O 42562424 343247522 /nfs/dbraw/zinc/24/75/22/343247522.db2.gz WICOFYGDIDPQSN-ACZMJKKPSA-N 0 1 188.227 -1.530 10 0 AAAEMN C[C@H](O)CNC(=O)[C@H]1CNCCO1 43708023 343259216 /nfs/dbraw/zinc/25/92/16/343259216.db2.gz WSKATAZXWIDWPN-NKWVEPMBSA-N 0 1 188.227 -1.528 10 0 AAAEMN C[C@H](O)CNC(=O)[C@@H]1CNCCO1 43708021 343259285 /nfs/dbraw/zinc/25/92/85/343259285.db2.gz WSKATAZXWIDWPN-BQBZGAKWSA-N 0 1 188.227 -1.528 10 0 AAAEMN C[C@H](CO)NC(=O)[C@@H]1CNCCO1 43708026 343259434 /nfs/dbraw/zinc/25/94/34/343259434.db2.gz YZANFDFMUSNNIZ-RQJHMYQMSA-N 0 1 188.227 -1.528 10 0 AAAEMN C[C@H](CO)NC(=O)[C@H]1CNCCO1 43708028 343259505 /nfs/dbraw/zinc/25/95/05/343259505.db2.gz YZANFDFMUSNNIZ-RNFRBKRXSA-N 0 1 188.227 -1.528 10 0 AAAEMN N[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O 44028838 343260004 /nfs/dbraw/zinc/26/00/04/343260004.db2.gz RQBSUMJKSOSGJJ-NRXMZTRTSA-N 0 1 149.146 -2.616 10 0 AAAEMN C[C@H](O)CN(C)CC(=O)NC(N)=O 51821347 343293895 /nfs/dbraw/zinc/29/38/95/343293895.db2.gz RIEFGDOOYZFRRB-YFKPBYRVSA-N 0 1 189.215 -1.506 10 0 AAAEMN NCC(=O)NN1CCOCC1 59129850 343342168 /nfs/dbraw/zinc/34/21/68/343342168.db2.gz WUJWXVYSWIYZOV-UHFFFAOYSA-N 0 1 159.189 -1.692 10 0 AAAEMN C[NH+]1CC(O)(C(=O)[O-])C1 60048266 343350212 /nfs/dbraw/zinc/35/02/12/343350212.db2.gz GUQHMHLZZUYGNC-UHFFFAOYSA-N 0 1 131.131 -1.253 10 0 AAAEMN CNC(=O)CN1CC[C@@H](O)C1 61708119 343361132 /nfs/dbraw/zinc/36/11/32/343361132.db2.gz FHVLIUZLFZMYJH-ZCFIWIBFSA-N 0 1 158.201 -1.201 10 0 AAAEMN O=C1C[C@H](N2CC[C@H](O)C2)C(=O)N1 61708137 343361764 /nfs/dbraw/zinc/36/17/64/343361764.db2.gz NUVYPYURNMYKFT-WDSKDSINSA-N 0 1 184.195 -1.532 10 0 AAAEMN O=C1C[C@H](N2CC[C@@H](O)C2)C(=O)N1 61708136 343362032 /nfs/dbraw/zinc/36/20/32/343362032.db2.gz NUVYPYURNMYKFT-RITPCOANSA-N 0 1 184.195 -1.532 10 0 AAAEMN CN1CC[C@@H](S(N)(=O)=O)C1 61992259 343369243 /nfs/dbraw/zinc/36/92/43/343369243.db2.gz OUAOJOZBMBUKJK-RXMQYKEDSA-N 0 1 164.230 -1.021 10 0 AAAEMN CN1CC[C@H](S(N)(=O)=O)C1 61992258 343369426 /nfs/dbraw/zinc/36/94/26/343369426.db2.gz OUAOJOZBMBUKJK-YFKPBYRVSA-N 0 1 164.230 -1.021 10 0 AAAEMN C[C@@H](NC(=O)c1[nH]ncc1N)C(N)=O 62810908 343381477 /nfs/dbraw/zinc/38/14/77/343381477.db2.gz AZNASJOCMJGEOQ-GSVOUGTGSA-N 0 1 197.198 -1.405 10 0 AAAEMN C[C@H](NC(=O)c1[nH]ncc1N)C(N)=O 62810907 343381493 /nfs/dbraw/zinc/38/14/93/343381493.db2.gz AZNASJOCMJGEOQ-VKHMYHEASA-N 0 1 197.198 -1.405 10 0 AAAEMN NC(=O)Cc1ncc(CO)[nH]1 62820555 343382402 /nfs/dbraw/zinc/38/24/02/343382402.db2.gz SOGMZRBXFPBWEU-UHFFFAOYSA-N 0 1 155.157 -1.070 10 0 AAAEMN Cn1nnnc1NCc1nnc[nH]1 62939025 343386185 /nfs/dbraw/zinc/38/61/85/343386185.db2.gz RWXOJIJXOOVILZ-UHFFFAOYSA-N 0 1 180.175 -1.060 10 0 AAAEMN C[C@H]1NCCCN(CC(N)=O)C1=O 63215065 343406036 /nfs/dbraw/zinc/40/60/36/343406036.db2.gz NGXPBKUSELJIMZ-ZCFIWIBFSA-N 0 1 185.227 -1.318 10 0 AAAEMN C[C@@H]1NCCCN(CC(N)=O)C1=O 63215066 343406043 /nfs/dbraw/zinc/40/60/43/343406043.db2.gz NGXPBKUSELJIMZ-LURJTMIESA-N 0 1 185.227 -1.318 10 0 AAAEMN CNC(=O)CN1CCCN[C@H](C)C1=O 63215099 343406476 /nfs/dbraw/zinc/40/64/76/343406476.db2.gz HVJLCPQKWHECRA-SSDOTTSWSA-N 0 1 199.254 -1.057 10 0 AAAEMN CNC(=O)CN1CCCN[C@@H](C)C1=O 63215100 343406793 /nfs/dbraw/zinc/40/67/93/343406793.db2.gz HVJLCPQKWHECRA-ZETCQYMHSA-N 0 1 199.254 -1.057 10 0 AAAEMN CN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO 65743303 343408984 /nfs/dbraw/zinc/40/89/84/343408984.db2.gz AAKDPDFZMNYDLR-VWDOSNQTSA-N 0 1 177.200 -2.625 10 0 in-vitro AAAEMN CN1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO 65743304 343408866 /nfs/dbraw/zinc/40/88/66/343408866.db2.gz AAKDPDFZMNYDLR-BDVNFPICSA-N 0 1 177.200 -2.625 10 0 in-vitro AAAEMN C[C@H]1O[C@H](N)[C@H](O)[C@@H](O)[C@@H]1O 65742719 343409093 /nfs/dbraw/zinc/40/90/93/343409093.db2.gz UTVXFQMLZSPQLB-DVKNGEFBSA-N 0 1 163.173 -2.227 10 0 in-vitro AAAEMN COC(=O)C(=O)N1CCNC[C@@H]1C 67801380 343411111 /nfs/dbraw/zinc/41/11/11/343411111.db2.gz HAZSPBCCWDPFSK-LURJTMIESA-N 0 1 186.211 -1.020 10 0 AAAEMN COC(=O)C(=O)N1CCNC[C@H]1C 67801379 343411226 /nfs/dbraw/zinc/41/12/26/343411226.db2.gz HAZSPBCCWDPFSK-ZCFIWIBFSA-N 0 1 186.211 -1.020 10 0 AAAEMN CN1C[C@@H]2OCC(=O)N[C@@H]2C1 67897011 343411387 /nfs/dbraw/zinc/41/13/87/343411387.db2.gz DHZZWQBEYTXDES-RITPCOANSA-N 0 1 156.185 -1.185 10 0 AAAEMN C[C@@H](N[C@@H]1CCN(C)C1=O)C(N)=O 70583036 343495723 /nfs/dbraw/zinc/49/57/23/343495723.db2.gz XCNBIWPDOAYJCZ-PHDIDXHHSA-N 0 1 185.227 -1.320 10 0 AAAEMN C[C@H](N[C@@H]1CCN(C)C1=O)C(N)=O 70583035 343495740 /nfs/dbraw/zinc/49/57/40/343495740.db2.gz XCNBIWPDOAYJCZ-NTSWFWBYSA-N 0 1 185.227 -1.320 10 0 AAAEMN CN1CC[C@H](NCC(N)=O)C1=O 70582911 343495855 /nfs/dbraw/zinc/49/58/55/343495855.db2.gz OVDLIGPPMLUQEQ-YFKPBYRVSA-N 0 1 171.200 -1.708 10 0 AAAEMN C[C@H](N[C@H]1CCN(C)C1=O)C(N)=O 70583037 343495928 /nfs/dbraw/zinc/49/59/28/343495928.db2.gz XCNBIWPDOAYJCZ-WDSKDSINSA-N 0 1 185.227 -1.320 10 0 AAAEMN CNC(=O)CN[C@H]1CCN(C)C1=O 70582966 343495952 /nfs/dbraw/zinc/49/59/52/343495952.db2.gz AAGUPGYFFBSSQO-LURJTMIESA-N 0 1 185.227 -1.447 10 0 AAAEMN CNC(=O)CN[C@@H]1CCN(C)C1=O 70582965 343495986 /nfs/dbraw/zinc/49/59/86/343495986.db2.gz AAGUPGYFFBSSQO-ZCFIWIBFSA-N 0 1 185.227 -1.447 10 0 AAAEMN CN1CC[C@@H](NCC(N)=O)C1=O 70582912 343495993 /nfs/dbraw/zinc/49/59/93/343495993.db2.gz OVDLIGPPMLUQEQ-RXMQYKEDSA-N 0 1 171.200 -1.708 10 0 AAAEMN C[C@@H](N[C@H]1CCN(C)C1=O)C(N)=O 70583038 343496151 /nfs/dbraw/zinc/49/61/51/343496151.db2.gz XCNBIWPDOAYJCZ-RITPCOANSA-N 0 1 185.227 -1.320 10 0 AAAEMN O=C1NCCN[C@H]1Cc1nc[nH]n1 70588816 343498435 /nfs/dbraw/zinc/49/84/35/343498435.db2.gz NKOMZFXIIZJOAD-YFKPBYRVSA-N 0 1 181.199 -1.565 10 0 AAAEMN O=C1NCCN[C@@H]1Cc1nc[nH]n1 70588815 343498561 /nfs/dbraw/zinc/49/85/61/343498561.db2.gz NKOMZFXIIZJOAD-RXMQYKEDSA-N 0 1 181.199 -1.565 10 0 AAAEMN NNC(=S)NCc1nnc[nH]1 70819966 343533511 /nfs/dbraw/zinc/53/35/11/343533511.db2.gz JGWLFQHQAYJLGH-UHFFFAOYSA-N 0 1 172.217 -1.358 10 0 AAAEMN C[C@@H](CN1CC(O)C1)C(N)=O 70840941 343537429 /nfs/dbraw/zinc/53/74/29/343537429.db2.gz SQGCBZJFPYJAKB-YFKPBYRVSA-N 0 1 158.201 -1.216 10 0 AAAEMN C[C@H](CN1CC(O)C1)C(N)=O 70840947 343537507 /nfs/dbraw/zinc/53/75/07/343537507.db2.gz SQGCBZJFPYJAKB-RXMQYKEDSA-N 0 1 158.201 -1.216 10 0 AAAEMN O=C1N(CCO)C[C@H]2CNCCN12 85807317 343647635 /nfs/dbraw/zinc/64/76/35/343647635.db2.gz CSUGLXXBXJUPPI-SSDOTTSWSA-N 0 1 185.227 -1.312 10 0 AAAEMN O=C1N(CCO)C[C@@H]2CNCCN12 85807314 343647664 /nfs/dbraw/zinc/64/76/64/343647664.db2.gz CSUGLXXBXJUPPI-ZETCQYMHSA-N 0 1 185.227 -1.312 10 0 AAAEMN C[C@H](O)NC[C@H]([NH3+])C(=O)[O-] 87492688 343662077 /nfs/dbraw/zinc/66/20/77/343662077.db2.gz MZOYWCWQZKTLSN-IMJSIDKUSA-N 0 1 148.162 -1.674 10 0 AAAEMN N[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O 101186225 343722846 /nfs/dbraw/zinc/72/28/46/343722846.db2.gz RQBSUMJKSOSGJJ-AIHAYLRMSA-N 0 1 149.146 -2.616 10 0 AAAEMN C[C@@H]1O[C@H](N)[C@H](O)[C@H](O)[C@@H]1O 101179370 343722854 /nfs/dbraw/zinc/72/28/54/343722854.db2.gz UTVXFQMLZSPQLB-BSQWINAVSA-N 0 1 163.173 -2.227 10 0 in-vitro AAAEMN C[C@@H]1O[C@H](N)[C@H](O)[C@H](O)[C@H]1O 109564795 343753420 /nfs/dbraw/zinc/75/34/20/343753420.db2.gz UTVXFQMLZSPQLB-YJRYQGEOSA-N 0 1 163.173 -2.227 10 0 in-vitro AAAEMN NC(=O)NC(=O)[C@@H]1CSCCN1 126989617 343801884 /nfs/dbraw/zinc/80/18/84/343801884.db2.gz GCHXSPHVPZTNCN-BYPYZUCNSA-N 0 1 189.240 -1.114 10 0 AAAEMN NC(=O)NC(=O)[C@H]1CSCCN1 126989371 343802347 /nfs/dbraw/zinc/80/23/47/343802347.db2.gz GCHXSPHVPZTNCN-SCSAIBSYSA-N 0 1 189.240 -1.114 10 0 AAAEMN N[C@H]1CN(C2(CO)CC2)C1=O 127099146 343804182 /nfs/dbraw/zinc/80/41/82/343804182.db2.gz TWMMUYNMEMHVHW-YFKPBYRVSA-N 0 1 156.185 -1.319 10 0 AAAEMN N[C@@H]1CN(C2(CO)CC2)C1=O 127099313 343804467 /nfs/dbraw/zinc/80/44/67/343804467.db2.gz TWMMUYNMEMHVHW-RXMQYKEDSA-N 0 1 156.185 -1.319 10 0 AAAEMN Cn1nnc(NC(=O)CN)n1 127204713 343807443 /nfs/dbraw/zinc/80/74/43/343807443.db2.gz QSVOSUMYUXMIRF-UHFFFAOYSA-N 0 1 156.149 -1.893 10 0 AAAEMN COC[C@@H](N)C(=O)Nc1ncnn1C 127277113 343809188 /nfs/dbraw/zinc/80/91/88/343809188.db2.gz XZRXTZZVGLBTDW-RXMQYKEDSA-N 0 1 199.214 -1.273 10 0 AAAEMN CN1CCN(C[C@@H](N)C(N)=O)C1=O 127826322 343819552 /nfs/dbraw/zinc/81/95/52/343819552.db2.gz CDJZAHNAKCGLCL-RXMQYKEDSA-N 0 1 186.215 -1.834 10 0 AAAEMN C[C@H]1CC(=O)N(C[C@@H](N)C(N)=O)C1=O 127823995 343819567 /nfs/dbraw/zinc/81/95/67/343819567.db2.gz NSICLZKSCYSOLG-CRCLSJGQSA-N 0 1 199.210 -1.806 10 0 AAAEMN NC(=O)[C@@H](N)CN1CCCC1=O 127799698 343819578 /nfs/dbraw/zinc/81/95/78/343819578.db2.gz HSUHMHWQKTXDMO-YFKPBYRVSA-N 0 1 171.200 -1.579 10 0 AAAEMN C[C@H]1CC(=O)N(C[C@H](N)C(N)=O)C1=O 127823539 343819588 /nfs/dbraw/zinc/81/95/88/343819588.db2.gz NSICLZKSCYSOLG-WHFBIAKZSA-N 0 1 199.210 -1.806 10 0 AAAEMN NC(=O)[C@H](N)CN1CCCCC1=O 127813149 343819632 /nfs/dbraw/zinc/81/96/32/343819632.db2.gz BSXMZLPFGUHVRP-ZCFIWIBFSA-N 0 1 185.227 -1.189 10 0 AAAEMN NC(=O)[C@H](N)CN1CCOC1=O 127810340 343819648 /nfs/dbraw/zinc/81/96/48/343819648.db2.gz SDVODLAJVVVDDB-SCSAIBSYSA-N 0 1 173.172 -1.749 10 0 AAAEMN NC(=O)[C@@H](N)CN1C(=O)CCCC1=O 127818552 343819719 /nfs/dbraw/zinc/81/97/19/343819719.db2.gz SVSQDJRDCGCGAV-YFKPBYRVSA-N 0 1 199.210 -1.662 10 0 AAAEMN NC(=O)[C@@H](N)CN1CCOC1=O 127810082 343819738 /nfs/dbraw/zinc/81/97/38/343819738.db2.gz SDVODLAJVVVDDB-BYPYZUCNSA-N 0 1 173.172 -1.749 10 0 AAAEMN C[C@@H]1CC(=O)N(C[C@H](N)C(N)=O)C1=O 127823327 343819778 /nfs/dbraw/zinc/81/97/78/343819778.db2.gz NSICLZKSCYSOLG-UHNVWZDZSA-N 0 1 199.210 -1.806 10 0 AAAEMN CN1CCN(C[C@H](N)C(N)=O)C1=O 127826098 343819823 /nfs/dbraw/zinc/81/98/23/343819823.db2.gz CDJZAHNAKCGLCL-YFKPBYRVSA-N 0 1 186.215 -1.834 10 0 AAAEMN NC(=O)[C@@H](N)CN1CCCCC1=O 127812916 343819836 /nfs/dbraw/zinc/81/98/36/343819836.db2.gz BSXMZLPFGUHVRP-LURJTMIESA-N 0 1 185.227 -1.189 10 0 AAAEMN NC(=O)[C@H](N)CN1C(=O)CCCC1=O 127818790 343819867 /nfs/dbraw/zinc/81/98/67/343819867.db2.gz SVSQDJRDCGCGAV-RXMQYKEDSA-N 0 1 199.210 -1.662 10 0 AAAEMN NC(=O)[C@H](N)CN1CCCC1=O 127799879 343819881 /nfs/dbraw/zinc/81/98/81/343819881.db2.gz HSUHMHWQKTXDMO-RXMQYKEDSA-N 0 1 171.200 -1.579 10 0 AAAEMN C[C@@H]1CC(=O)N(C[C@@H](N)C(N)=O)C1=O 127823770 343819902 /nfs/dbraw/zinc/81/99/02/343819902.db2.gz NSICLZKSCYSOLG-RFZPGFLSSA-N 0 1 199.210 -1.806 10 0 AAAEMN NC(=O)[C@@H](N)CN1CCOCC1=O 127852126 343820157 /nfs/dbraw/zinc/82/01/57/343820157.db2.gz NEVOSFDWZUNNSM-YFKPBYRVSA-N 0 1 187.199 -2.342 10 0 AAAEMN NC(=O)[C@H](N)CN1CCOCC1=O 127852357 343820306 /nfs/dbraw/zinc/82/03/06/343820306.db2.gz NEVOSFDWZUNNSM-RXMQYKEDSA-N 0 1 187.199 -2.342 10 0 AAAEMN NC(=O)[C@H](N)CN1CCC(=O)CC1 127892727 343821217 /nfs/dbraw/zinc/82/12/17/343821217.db2.gz HQLXOZPPBJSGMD-SSDOTTSWSA-N 0 1 185.227 -1.536 10 0 AAAEMN Cn1nc(-c2n[nH]c(N)n2)nc1N 128299208 343828072 /nfs/dbraw/zinc/82/80/72/343828072.db2.gz KXYAWKWMXKXMMV-UHFFFAOYSA-N 0 1 180.175 -1.235 10 0 AAAEMN Cn1nc(C[C@@H]2COCCN2)nc1N 128338386 343829520 /nfs/dbraw/zinc/82/95/20/343829520.db2.gz GGYUSIDLBCNHJY-ZCFIWIBFSA-N 0 1 197.242 -1.072 10 0 AAAEMN Cn1nncc1[C@H](N)c1nnc[nH]1 128474657 343832559 /nfs/dbraw/zinc/83/25/59/343832559.db2.gz JIMCATFEKZYZNE-YFKPBYRVSA-N 0 1 179.187 -1.019 10 0 AAAEMN Cn1nncc1[C@@H](N)c1nnc[nH]1 128474882 343832582 /nfs/dbraw/zinc/83/25/82/343832582.db2.gz JIMCATFEKZYZNE-RXMQYKEDSA-N 0 1 179.187 -1.019 10 0 AAAEMN CC(CO)(CO)Nc1nc(N)n[nH]1 129527648 343852491 /nfs/dbraw/zinc/85/24/91/343852491.db2.gz BSIWYPFEBRANOX-UHFFFAOYSA-N 0 1 187.203 -1.458 10 0 AAAEMN O=C([O-])[C@H](CO)[N@H+]1CCC[NH2+]CC1 130225738 343864783 /nfs/dbraw/zinc/86/47/83/343864783.db2.gz GBCAWNISDKGKMP-ZETCQYMHSA-N 0 1 188.227 -1.273 10 0 AAAEMN O=C([O-])[C@H](CO)N1CCC[NH2+]CC1 130225738 343864784 /nfs/dbraw/zinc/86/47/84/343864784.db2.gz GBCAWNISDKGKMP-ZETCQYMHSA-N 0 1 188.227 -1.273 10 0 AAAEMN O=C([O-])[C@@H](CO)[N@H+]1CCC[NH2+]CC1 130225962 343865228 /nfs/dbraw/zinc/86/52/28/343865228.db2.gz GBCAWNISDKGKMP-SSDOTTSWSA-N 0 1 188.227 -1.273 10 0 AAAEMN O=C([O-])[C@@H](CO)N1CCC[NH2+]CC1 130225962 343865230 /nfs/dbraw/zinc/86/52/30/343865230.db2.gz GBCAWNISDKGKMP-SSDOTTSWSA-N 0 1 188.227 -1.273 10 0 AAAEMN NCc1n[nH]c(=O)n1[C@@H]1CCOC1 131146623 343880687 /nfs/dbraw/zinc/88/06/87/343880687.db2.gz URKHBAFFLVQGLO-RXMQYKEDSA-N 0 1 184.199 -1.009 10 0 AAAEMN NCc1n[nH]c(=O)n1[C@H]1CCOC1 131146818 343880815 /nfs/dbraw/zinc/88/08/15/343880815.db2.gz URKHBAFFLVQGLO-YFKPBYRVSA-N 0 1 184.199 -1.009 10 0 AAAEMN O=C1C[C@@H](N[C@H]2CCOC2)C(=O)N1 131412436 343885200 /nfs/dbraw/zinc/88/52/00/343885200.db2.gz QKLASARCLCNPNQ-NTSWFWBYSA-N 0 1 184.195 -1.220 10 0 AAAEMN O=C1C[C@@H](N[C@@H]2CCOC2)C(=O)N1 131412187 343885488 /nfs/dbraw/zinc/88/54/88/343885488.db2.gz QKLASARCLCNPNQ-PHDIDXHHSA-N 0 1 184.195 -1.220 10 0 AAAEMN C[N@H+]1CCC[C@@]2(C1)NC(=N)NC2=O 133410760 343918153 /nfs/dbraw/zinc/91/81/53/343918153.db2.gz HEGYGUYSAKWILU-QMMMGPOBSA-N 0 1 182.227 -1.105 10 0 AAAEMN NC(=O)NCCNc1nc(N)n[nH]1 133701979 343924904 /nfs/dbraw/zinc/92/49/04/343924904.db2.gz FLGYBPRTWJLGIG-UHFFFAOYSA-N 0 1 185.191 -1.533 10 0 AAAEMN Nc1nc(-c2c[n-]nn2)nc(=O)[n-]1 137383886 343985019 /nfs/dbraw/zinc/98/50/19/343985019.db2.gz UHYLVXPYCPTPNL-UHFFFAOYSA-N 0 1 179.143 -1.468 10 0 AAAEMN CN1CCNC[C@@H]1S(N)(=O)=O 138135653 343987944 /nfs/dbraw/zinc/98/79/44/343987944.db2.gz RQRKUICCSSBKRT-YFKPBYRVSA-N 0 1 179.245 -1.864 10 0 AAAEMN CN1CCNC[C@H]1S(N)(=O)=O 138135769 343988117 /nfs/dbraw/zinc/98/81/17/343988117.db2.gz RQRKUICCSSBKRT-RXMQYKEDSA-N 0 1 179.245 -1.864 10 0 AAAEMN CON1C[C@H](N)C1=O 139540588 343995290 /nfs/dbraw/zinc/99/52/90/343995290.db2.gz ZBEXEHNNLJOYEL-VKHMYHEASA-N 0 1 116.120 -1.283 10 0 AAAEMN CN(C)C(=O)[C@H](N)CO 141254360 344004887 /nfs/dbraw/zinc/00/48/87/344004887.db2.gz PXABCZHNIITWIR-SCSAIBSYSA-N 0 1 132.163 -1.606 10 0 AAAEMN COC(=O)CC(O)=CC(N)=O 142268711 344011634 /nfs/dbraw/zinc/01/16/34/344011634.db2.gz AXTWDTLHPKZYFA-UHFFFAOYSA-N 0 1 159.141 -1.006 10 0 AAAEMN CS(=O)(=O)[C@@H]1CNCCN1 144790780 344029433 /nfs/dbraw/zinc/02/94/33/344029433.db2.gz LJGHXFURYKKJHX-RXMQYKEDSA-N 0 1 164.230 -1.450 10 0 AAAEMN CS(=O)(=O)[C@H]1CNCCN1 144790997 344029472 /nfs/dbraw/zinc/02/94/72/344029472.db2.gz LJGHXFURYKKJHX-YFKPBYRVSA-N 0 1 164.230 -1.450 10 0 AAAEMN O[C@H]1CN(Cc2cnc[nH]2)C[C@@H]1O 144891499 344030377 /nfs/dbraw/zinc/03/03/77/344030377.db2.gz YIOAQXFUABACCR-YUMQZZPRSA-N 0 1 183.211 -1.053 10 0 AAAEMN CNC(=O)CC1(N)COC1 145944786 344037216 /nfs/dbraw/zinc/03/72/16/344037216.db2.gz IVJOECAFZIPAKG-UHFFFAOYSA-N 0 1 144.174 -1.150 10 0 AAAEMN NC(=O)[C@H]1C[NH2+]CCN1C(=O)[O-] 148966838 344061251 /nfs/dbraw/zinc/06/12/51/344061251.db2.gz TYWMJRNURNLDHI-SCSAIBSYSA-N 0 1 173.172 -1.577 10 0 AAAEMN CC(C)([NH3+])C(=O)[N-]S(C)(=O)=O 149109092 344062384 /nfs/dbraw/zinc/06/23/84/344062384.db2.gz YCWCYGBREVEGOF-UHFFFAOYSA-N 0 1 180.229 -1.201 10 0 AAAEMN CC[N@H+]1CCN[C@@H](C(N)=O)C1 149382403 344064794 /nfs/dbraw/zinc/06/47/94/344064794.db2.gz OGMHEIUMBPOSIO-ZCFIWIBFSA-N 0 1 157.217 -1.235 10 0 AAAEMN CC[N@H+]1CCN[C@H](C(N)=O)C1 149382158 344064805 /nfs/dbraw/zinc/06/48/05/344064805.db2.gz OGMHEIUMBPOSIO-LURJTMIESA-N 0 1 157.217 -1.235 10 0 AAAEMN C[NH+]1CCN(NC(=O)C(=O)[O-])CC1 149782902 344071273 /nfs/dbraw/zinc/07/12/73/344071273.db2.gz BQOQJLPZLMOZJR-UHFFFAOYSA-N 0 1 187.199 -1.650 10 0 AAAEMN Nc1nc(CO)c2nc(CO)[nH]c2n1 149983538 344074818 /nfs/dbraw/zinc/07/48/18/344074818.db2.gz FMMQJDBHIDOHTE-UHFFFAOYSA-N 0 1 195.182 -1.080 10 0 AAAEMN C[C@@H](O)[C@@H](C(N)=O)N(C)C 150151161 344077785 /nfs/dbraw/zinc/07/77/85/344077785.db2.gz QOOQIPIZQFXWTP-UHNVWZDZSA-N 0 1 146.190 -1.217 10 0 AAAEMN CNc1nnc([C@@H](N)CO)n1C 156776242 344095368 /nfs/dbraw/zinc/09/53/68/344095368.db2.gz ODQMFLCXJHMSGR-BYPYZUCNSA-N 0 1 171.204 -1.151 10 0 AAAEMN NS(=O)(=O)NCc1nnc[nH]1 157555673 344109615 /nfs/dbraw/zinc/10/96/15/344109615.db2.gz VOSQHMSLVNHYAO-UHFFFAOYSA-N 0 1 177.189 -1.902 10 0 AAAEMN C[S@@](=O)CCNC(=O)CN 157597413 344109847 /nfs/dbraw/zinc/10/98/47/344109847.db2.gz IYBYMXAWSRNPFK-JTQLQIEISA-N 0 1 164.230 -1.560 10 0 AAAEMN C[S@](=O)CCNC(=O)CN 157597530 344110185 /nfs/dbraw/zinc/11/01/85/344110185.db2.gz IYBYMXAWSRNPFK-SNVBAGLBSA-N 0 1 164.230 -1.560 10 0 AAAEMN Cc1nc(NS(N)(=O)=O)n[nH]1 158637538 344130327 /nfs/dbraw/zinc/13/03/27/344130327.db2.gz XYLINCHOFGUGHJ-UHFFFAOYSA-N 0 1 177.189 -1.271 10 0 AAAEMN COCCn1c(=O)cc([O-])[nH]c1=O 159050304 344137464 /nfs/dbraw/zinc/13/74/64/344137464.db2.gz OTCRSUUXCSCSQX-UHFFFAOYSA-N 0 1 186.167 -1.111 10 0 AAAEMN NC(=O)Cn1c(=O)cc([O-])[nH]c1=O 159051266 344137584 /nfs/dbraw/zinc/13/75/84/344137584.db2.gz CUGZTUPAQJAALA-UHFFFAOYSA-N 0 1 185.139 -2.273 10 0 AAAEMN NC(=O)Cn1c(=O)cc([O-])[nH]c1=O 159051055 344137675 /nfs/dbraw/zinc/13/76/75/344137675.db2.gz YHMISMFNIVBOOP-UHFFFAOYSA-N 0 1 185.139 -2.060 10 0 AAAEMN C[C@@H](CO)N(C)CC(=O)NC(N)=O 159150035 344139501 /nfs/dbraw/zinc/13/95/01/344139501.db2.gz PCVKSGJNDKBMCJ-YFKPBYRVSA-N 0 1 189.215 -1.506 10 0 AAAEMN C[C@H](CO)N(C)CC(=O)NC(N)=O 159150177 344139622 /nfs/dbraw/zinc/13/96/22/344139622.db2.gz PCVKSGJNDKBMCJ-RXMQYKEDSA-N 0 1 189.215 -1.506 10 0 AAAEMN O=C1CC(=O)N2CCNC2=N1 159472503 344145770 /nfs/dbraw/zinc/14/57/70/344145770.db2.gz WBYGHZFXSVOWDC-UHFFFAOYSA-N 0 1 153.141 -1.296 10 0 AAAEMN C[C@@H](C(N)=O)N1C[C@@H](N)C1=O 159542177 344147177 /nfs/dbraw/zinc/14/71/77/344147177.db2.gz WYOPISOQRSEVHQ-IUYQGCFVSA-N 0 1 157.173 -1.970 10 0 AAAEMN C[C@H](C(N)=O)N1C[C@@H](N)C1=O 159542324 344147198 /nfs/dbraw/zinc/14/71/98/344147198.db2.gz WYOPISOQRSEVHQ-QWWZWVQMSA-N 0 1 157.173 -1.970 10 0 AAAEMN C[C@H](C(N)=O)N1C[C@H](N)C1=O 159542060 344147411 /nfs/dbraw/zinc/14/74/11/344147411.db2.gz WYOPISOQRSEVHQ-DMTCNVIQSA-N 0 1 157.173 -1.970 10 0 AAAEMN C[C@@H](C(N)=O)N1C[C@H](N)C1=O 159541917 344147441 /nfs/dbraw/zinc/14/74/41/344147441.db2.gz WYOPISOQRSEVHQ-IMJSIDKUSA-N 0 1 157.173 -1.970 10 0 AAAEMN CN1CCC(NS(N)(=O)=O)CC1 160788220 344177818 /nfs/dbraw/zinc/17/78/18/344177818.db2.gz PSHLKPBMNJEYCZ-UHFFFAOYSA-N 0 1 193.272 -1.126 10 0 AAAEMN CNS(=O)(=O)Nc1nnc[nH]1 160777573 344177965 /nfs/dbraw/zinc/17/79/65/344177965.db2.gz RNMXWHABPWHWGQ-UHFFFAOYSA-N 0 1 177.189 -1.319 10 0 AAAEMN CN1CCC[C@@H](NS(N)(=O)=O)C1 160870167 344179299 /nfs/dbraw/zinc/17/92/99/344179299.db2.gz ARJOXYARYVEDSY-ZCFIWIBFSA-N 0 1 193.272 -1.126 10 0 AAAEMN CN(C)[C@@H]1CCN(S(N)(=O)=O)C1 161036584 344183897 /nfs/dbraw/zinc/18/38/97/344183897.db2.gz VLKGJSFKTOSUKH-ZCFIWIBFSA-N 0 1 193.272 -1.174 10 0 AAAEMN CN(C)[C@H]1CCN(S(N)(=O)=O)C1 161036723 344183891 /nfs/dbraw/zinc/18/38/91/344183891.db2.gz VLKGJSFKTOSUKH-LURJTMIESA-N 0 1 193.272 -1.174 10 0 AAAEMN NCc1nnc(CCO)[nH]1 162630335 344211309 /nfs/dbraw/zinc/21/13/09/344211309.db2.gz QCFJBIKCCHZXNC-UHFFFAOYSA-N 0 1 142.162 -1.202 10 0 AAAEMN COC(=O)CN1C[C@H](N)C1=O 162646080 344211663 /nfs/dbraw/zinc/21/16/63/344211663.db2.gz HFGQPVHWLJUSCD-BYPYZUCNSA-N 0 1 158.157 -1.671 10 0 AAAEMN OCCc1n[nH]c(CO)n1 162638150 344211779 /nfs/dbraw/zinc/21/17/79/344211779.db2.gz PJFVRXVJPMHYDY-UHFFFAOYSA-N 0 1 143.146 -1.168 10 0 AAAEMN OCCc1nc(CO)n[nH]1 162638150 344211780 /nfs/dbraw/zinc/21/17/80/344211780.db2.gz PJFVRXVJPMHYDY-UHFFFAOYSA-N 0 1 143.146 -1.168 10 0 AAAEMN C[C@H](C(=O)NC1CC1)N1C[C@H](N)C1=O 162691069 344212291 /nfs/dbraw/zinc/21/22/91/344212291.db2.gz XGPLWQCBIHJPQJ-VDTYLAMSSA-N 0 1 197.238 -1.177 10 0 AAAEMN C[C@@H](C(=O)NC1CC1)N1C[C@@H](N)C1=O 162691215 344212300 /nfs/dbraw/zinc/21/23/00/344212300.db2.gz XGPLWQCBIHJPQJ-CAHLUQPWSA-N 0 1 197.238 -1.177 10 0 AAAEMN NS(=O)(=O)Nc1nnc[nH]1 163212385 344220594 /nfs/dbraw/zinc/22/05/94/344220594.db2.gz OGZSTOMGSUXMHB-UHFFFAOYSA-N 0 1 163.162 -1.580 10 0 AAAEMN NS(=O)(=O)Nc1nc[nH]n1 163212385 344220595 /nfs/dbraw/zinc/22/05/95/344220595.db2.gz OGZSTOMGSUXMHB-UHFFFAOYSA-N 0 1 163.162 -1.580 10 0 AAAEMN Nc1n[nH]c([C@H]2C[C@H](O)CN2)n1 163693356 344226576 /nfs/dbraw/zinc/22/65/76/344226576.db2.gz MCCOXKMEEUNUFG-IUYQGCFVSA-N 0 1 169.188 -1.218 10 0 AAAEMN Nc1n[nH]c([C@H]2C[C@@H](O)CN2)n1 163693475 344226598 /nfs/dbraw/zinc/22/65/98/344226598.db2.gz MCCOXKMEEUNUFG-QWWZWVQMSA-N 0 1 169.188 -1.218 10 0 AAAEMN OCCc1noc([C@@H]2C[C@H](O)CN2)n1 163689420 344226714 /nfs/dbraw/zinc/22/67/14/344226714.db2.gz NSBAZFQKKNOIFM-WDSKDSINSA-N 0 1 199.210 -1.000 10 0 AAAEMN Nc1n[nH]c([C@@H]2C[C@@H](O)CN2)n1 163693104 344226718 /nfs/dbraw/zinc/22/67/18/344226718.db2.gz MCCOXKMEEUNUFG-DMTCNVIQSA-N 0 1 169.188 -1.218 10 0 AAAEMN Nc1nnc([C@H]2C[C@H](O)CN2)n1N 163705044 344227185 /nfs/dbraw/zinc/22/71/85/344227185.db2.gz CUUYRWWXKCVSPA-IUYQGCFVSA-N 0 1 184.203 -2.031 10 0 AAAEMN Nc1nnc([C@@H]2C[C@@H](O)CN2)n1N 163704791 344227435 /nfs/dbraw/zinc/22/74/35/344227435.db2.gz CUUYRWWXKCVSPA-DMTCNVIQSA-N 0 1 184.203 -2.031 10 0 AAAEMN Nc1nnc([C@H]2C[C@@H](O)CN2)n1N 163705168 344227515 /nfs/dbraw/zinc/22/75/15/344227515.db2.gz CUUYRWWXKCVSPA-QWWZWVQMSA-N 0 1 184.203 -2.031 10 0 AAAEMN N[C@@H]1CN(CCn2ccnn2)C1=O 163966009 344234457 /nfs/dbraw/zinc/23/44/57/344234457.db2.gz WGRKIAKLZQFWRM-ZCFIWIBFSA-N 0 1 181.199 -1.552 10 0 AAAEMN N[C@H]1CN(CCn2ccnn2)C1=O 163965904 344234557 /nfs/dbraw/zinc/23/45/57/344234557.db2.gz WGRKIAKLZQFWRM-LURJTMIESA-N 0 1 181.199 -1.552 10 0 AAAEMN C[C@@H](C(=O)[O-])N1CC[NH2+]CC1=O 165152336 344258844 /nfs/dbraw/zinc/25/88/44/344258844.db2.gz QNFLFULLRGUGTB-YFKPBYRVSA-N 0 1 172.184 -1.109 10 0 AAAEMN C[C@H](C(=O)[O-])N1CC[NH2+]CC1=O 165152224 344259086 /nfs/dbraw/zinc/25/90/86/344259086.db2.gz QNFLFULLRGUGTB-RXMQYKEDSA-N 0 1 172.184 -1.109 10 0 AAAEMN COC[C@H](N)C(=O)Nc1nccnn1 165169959 344259117 /nfs/dbraw/zinc/25/91/17/344259117.db2.gz YDELKJMGSDCZBH-YFKPBYRVSA-N 0 1 197.198 -1.216 10 0 AAAEMN C[C@H](O)[C@H](N)CNc1ncc[nH]c1=O 165515430 344265493 /nfs/dbraw/zinc/26/54/93/344265493.db2.gz WLTMIFOPQRCLEM-NTSWFWBYSA-N 0 1 198.226 -1.110 10 0 AAAEMN NC1CN(c2ncc[nH]c2=O)C1 165517497 344265545 /nfs/dbraw/zinc/26/55/45/344265545.db2.gz NPTFZRZTESZWMA-UHFFFAOYSA-N 0 1 166.184 -1.083 10 0 AAAEMN C[C@@H](O)[C@@H](N)CNc1ncc[nH]c1=O 165515806 344265558 /nfs/dbraw/zinc/26/55/58/344265558.db2.gz WLTMIFOPQRCLEM-RITPCOANSA-N 0 1 198.226 -1.110 10 0 AAAEMN C[C@H](O)[C@@H](N)CNc1ncc[nH]c1=O 165515678 344265573 /nfs/dbraw/zinc/26/55/73/344265573.db2.gz WLTMIFOPQRCLEM-WDSKDSINSA-N 0 1 198.226 -1.110 10 0 AAAEMN C[C@@H](O)[C@H](N)CNc1ncc[nH]c1=O 165515556 344265602 /nfs/dbraw/zinc/26/56/02/344265602.db2.gz WLTMIFOPQRCLEM-PHDIDXHHSA-N 0 1 198.226 -1.110 10 0 AAAEMN C[C@@H](NC1=[NH+]CCN1)c1nn[n-]n1 165766394 344269180 /nfs/dbraw/zinc/26/91/80/344269180.db2.gz MBAWYRHKIMKMPA-SCSAIBSYSA-N 0 1 181.203 -1.191 10 0 AAAEMN NCC(=O)Nc1nnns1 166335374 344279438 /nfs/dbraw/zinc/27/94/38/344279438.db2.gz FJHLAMMFMWARJP-UHFFFAOYSA-N 0 1 159.174 -1.170 10 0 AAAEMN Nc1ncnc2nc([C@H](N)CO)[nH]c12 167327789 344303132 /nfs/dbraw/zinc/30/31/32/344303132.db2.gz LIAKBBBKTSXYEZ-GSVOUGTGSA-N 0 1 194.198 -1.073 10 0 AAAEMN Cc1[nH]nc(NS(N)(=O)=O)c1N 167408683 344304457 /nfs/dbraw/zinc/30/44/57/344304457.db2.gz LWHMOMWJBXGHEX-UHFFFAOYSA-N 0 1 191.216 -1.084 10 0 AAAEMN N[C@H]1CCCN1S(N)(=O)=O 167498945 344306804 /nfs/dbraw/zinc/30/68/04/344306804.db2.gz ZPGZKDZPEXLHJG-SCSAIBSYSA-N 0 1 165.218 -1.430 10 0 AAAEMN N[C@@H]1CCCN1S(N)(=O)=O 167499042 344306809 /nfs/dbraw/zinc/30/68/09/344306809.db2.gz ZPGZKDZPEXLHJG-BYPYZUCNSA-N 0 1 165.218 -1.430 10 0 AAAEMN N[C@H]1CCCCN1S(N)(=O)=O 167499288 344306855 /nfs/dbraw/zinc/30/68/55/344306855.db2.gz LGJTVBNYHUKCSK-RXMQYKEDSA-N 0 1 179.245 -1.039 10 0 AAAEMN N[C@@H]1CCCCN1S(N)(=O)=O 167499171 344307005 /nfs/dbraw/zinc/30/70/05/344307005.db2.gz LGJTVBNYHUKCSK-YFKPBYRVSA-N 0 1 179.245 -1.039 10 0 AAAEMN C[C@H]1CNC[C@H](C)N1S(N)(=O)=O 167520651 344307232 /nfs/dbraw/zinc/30/72/32/344307232.db2.gz DFJGQESDDKEDJK-WDSKDSINSA-N 0 1 193.272 -1.128 10 0 AAAEMN C[C@@H]1CNC[C@@H](C)N1S(N)(=O)=O 167520762 344307279 /nfs/dbraw/zinc/30/72/79/344307279.db2.gz DFJGQESDDKEDJK-PHDIDXHHSA-N 0 1 193.272 -1.128 10 0 AAAEMN C[C@H]1CNC[C@@H](C)N1S(N)(=O)=O 167520552 344307361 /nfs/dbraw/zinc/30/73/61/344307361.db2.gz DFJGQESDDKEDJK-OLQVQODUSA-N 0 1 193.272 -1.128 10 0 AAAEMN O=CNC[C@@H]1COCCN1 167672075 344310934 /nfs/dbraw/zinc/31/09/34/344310934.db2.gz KEKNOFIUXCSOSF-ZCFIWIBFSA-N 0 1 144.174 -1.279 10 0 AAAEMN O=CNC[C@H]1COCCN1 167672177 344311158 /nfs/dbraw/zinc/31/11/58/344311158.db2.gz KEKNOFIUXCSOSF-LURJTMIESA-N 0 1 144.174 -1.279 10 0 AAAEMN Cn1ncnc1CC(=O)CN 167759332 344314139 /nfs/dbraw/zinc/31/41/39/344314139.db2.gz UGMPFBMMGJSOQS-UHFFFAOYSA-N 0 1 154.173 -1.115 10 0 AAAEMN CN(C)CC(=O)N1C[C@H](O)[C@H](O)C1 167879972 344316056 /nfs/dbraw/zinc/31/60/56/344316056.db2.gz IRWYTINODWOPSQ-KNVOCYPGSA-N 0 1 188.227 -1.888 10 0 AAAEMN NS(=O)(=O)Cc1ncn[nH]1 168624718 344333862 /nfs/dbraw/zinc/33/38/62/344333862.db2.gz FEKNSVMABQDDPN-UHFFFAOYSA-N 0 1 162.174 -1.407 10 0 AAAEMN CNC(=O)[C@H]1N[C@@H](CO)[C@@H](O)[C@H]1O 209889678 344376900 /nfs/dbraw/zinc/37/69/00/344376900.db2.gz GGNKQBORJFBRFJ-AZGQCCRYSA-N 0 1 190.199 -3.213 10 0 AAAEMN CN1CCN(n2cnnc2CO)CC1 215249399 344387786 /nfs/dbraw/zinc/38/77/86/344387786.db2.gz OOXMKJNFYHRAHM-UHFFFAOYSA-N 0 1 197.242 -1.346 10 0 AAAEMN NC(=O)C1(N)CSC1 215238102 344387877 /nfs/dbraw/zinc/38/78/77/344387877.db2.gz VWWARWUDCZBZHA-UHFFFAOYSA-N 0 1 132.188 -1.084 10 0 AAAEMN CNC1(CC(N)=O)COC1 215397679 344388803 /nfs/dbraw/zinc/38/88/03/344388803.db2.gz HNONKTBMONFFDL-UHFFFAOYSA-N 0 1 144.174 -1.150 10 0 AAAEMN CN1CC[C@@H](NC2=NC(=O)C(=O)N2)C1 215801485 344392540 /nfs/dbraw/zinc/39/25/40/344392540.db2.gz RBQCGZDQRNVXMV-RXMQYKEDSA-N 0 1 196.210 -1.708 10 0 AAAEMN C[C@H](CNC1=NC(=O)C(=O)N1)N(C)C 215812008 344392573 /nfs/dbraw/zinc/39/25/73/344392573.db2.gz FPHRPEOIESBLDY-RXMQYKEDSA-N 0 1 198.226 -1.462 10 0 AAAEMN C[C@H](CN(C)C)NC1=NC(=O)C(=O)N1 215797119 344392623 /nfs/dbraw/zinc/39/26/23/344392623.db2.gz LOAMHCDLZCSZDB-RXMQYKEDSA-N 0 1 198.226 -1.462 10 0 AAAEMN CN1CC[C@H](NC2=NC(=O)C(=O)N2)C1 215801441 344392891 /nfs/dbraw/zinc/39/28/91/344392891.db2.gz RBQCGZDQRNVXMV-YFKPBYRVSA-N 0 1 196.210 -1.708 10 0 AAAEMN C[C@@H](CNC1=NC(=O)C(=O)N1)N(C)C 215811961 344392944 /nfs/dbraw/zinc/39/29/44/344392944.db2.gz FPHRPEOIESBLDY-YFKPBYRVSA-N 0 1 198.226 -1.462 10 0 AAAEMN C[C@@H](CN(C)C)NC1=NC(=O)C(=O)N1 215797073 344392956 /nfs/dbraw/zinc/39/29/56/344392956.db2.gz LOAMHCDLZCSZDB-YFKPBYRVSA-N 0 1 198.226 -1.462 10 0 AAAEMN O=C1N=C(NCc2cnc[nH]2)NC1=O 215826759 344393134 /nfs/dbraw/zinc/39/31/34/344393134.db2.gz CIBKDFJRNLZGMA-UHFFFAOYSA-N 0 1 193.166 -1.488 10 0 AAAEMN CN(C)CC(=O)N[C@@H]1CCC(=O)NC1 218037889 344409227 /nfs/dbraw/zinc/40/92/27/344409227.db2.gz KKIRFNNWSSXERP-SSDOTTSWSA-N 0 1 199.254 -1.057 10 0 AAAEMN CN(C)CC(=O)N[C@H]1CCC(=O)NC1 218037967 344409312 /nfs/dbraw/zinc/40/93/12/344409312.db2.gz KKIRFNNWSSXERP-ZETCQYMHSA-N 0 1 199.254 -1.057 10 0 AAAEMN CN(C)CC(=O)N1CCNC(=O)CC1 218034167 344409374 /nfs/dbraw/zinc/40/93/74/344409374.db2.gz JFFGUHHQJYLRMS-UHFFFAOYSA-N 0 1 199.254 -1.104 10 0 AAAEMN CC(=O)O[C@H](C)[C@H](N)C(N)=O 219113244 344420155 /nfs/dbraw/zinc/42/01/55/344420155.db2.gz HJWGQAJLLLBDRU-WUJLRWPWSA-N 0 1 160.173 -1.249 10 0 AAAEMN NC(=O)[C@@H]1NC[C@@H](O)C[C@@H]1O 220567370 344433256 /nfs/dbraw/zinc/43/32/56/344433256.db2.gz HCVVWJHMRUNTJL-VAYJURFESA-N 0 1 160.173 -2.445 10 0 AAAEMN C[C@@H](CC(N)=O)N1C[C@@H](N)C1=O 220632935 344433516 /nfs/dbraw/zinc/43/35/16/344433516.db2.gz JMTVSVUXGVODHS-CRCLSJGQSA-N 0 1 171.200 -1.580 10 0 AAAEMN C[C@H](CC(N)=O)N1C[C@H](N)C1=O 220633114 344433521 /nfs/dbraw/zinc/43/35/21/344433521.db2.gz JMTVSVUXGVODHS-UHNVWZDZSA-N 0 1 171.200 -1.580 10 0 AAAEMN C[C@H](CC(N)=O)N1C[C@@H](N)C1=O 220632994 344433580 /nfs/dbraw/zinc/43/35/80/344433580.db2.gz JMTVSVUXGVODHS-RFZPGFLSSA-N 0 1 171.200 -1.580 10 0 AAAEMN C[C@@H](CC(N)=O)N1C[C@H](N)C1=O 220633051 344433801 /nfs/dbraw/zinc/43/38/01/344433801.db2.gz JMTVSVUXGVODHS-WHFBIAKZSA-N 0 1 171.200 -1.580 10 0 AAAEMN CN1CCN[C@H]2CS(=O)(=O)C[C@@H]21 222300735 344451318 /nfs/dbraw/zinc/45/13/18/344451318.db2.gz WBWUZBIWPSLOKX-BQBZGAKWSA-N 0 1 190.268 -1.313 10 0 AAAEMN CN(C)C1CN(CC(N)=O)C1 223439129 344460422 /nfs/dbraw/zinc/46/04/22/344460422.db2.gz KBAVGGNCPWYVFD-UHFFFAOYSA-N 0 1 157.217 -1.283 10 0 AAAEMN OCCNCc1nnc[nH]1 225517970 344482533 /nfs/dbraw/zinc/48/25/33/344482533.db2.gz ZLZOLGPBUWGZQG-UHFFFAOYSA-N 0 1 142.162 -1.113 10 0 AAAEMN [NH3+]C1(CC(=O)[O-])CNC1 225755927 344485821 /nfs/dbraw/zinc/48/58/21/344485821.db2.gz SXZJZAAVHXNFMM-UHFFFAOYSA-N 0 1 130.147 -1.238 10 0 AAAEMN NC(=O)CN1C[C@H](N)C1=O 227618690 344537621 /nfs/dbraw/zinc/53/76/21/344537621.db2.gz ONSWAXUZZOESPT-VKHMYHEASA-N 0 1 143.146 -2.359 10 0 AAAEMN N[C@@H]1CN(C(CO)CO)C1=O 227619699 344537728 /nfs/dbraw/zinc/53/77/28/344537728.db2.gz YXSKLPLDOOHBJF-RXMQYKEDSA-N 0 1 160.173 -2.491 10 0 AAAEMN C[C@H](CO)CN1C[C@@H](N)C1=O 227626546 344539570 /nfs/dbraw/zinc/53/95/70/344539570.db2.gz GRNWAPFBZXWEPA-NTSWFWBYSA-N 0 1 158.201 -1.216 10 0 AAAEMN CC(CO)(CO)N1C[C@H](N)C1=O 227628251 344540504 /nfs/dbraw/zinc/54/05/04/344540504.db2.gz QLLCGRLPZQJUID-YFKPBYRVSA-N 0 1 174.200 -2.101 10 0 AAAEMN CN1CCN(C)[C@@H](CNC=O)C1 226241307 344496197 /nfs/dbraw/zinc/49/61/97/344496197.db2.gz JCQQBSNZBDTLBA-QMMMGPOBSA-N 0 1 171.244 -1.022 10 0 AAAEMN O=c1[nH]ncn1-c1nnc[nH]1 226314212 344498618 /nfs/dbraw/zinc/49/86/18/344498618.db2.gz WIOUERVWVPOLEJ-UHFFFAOYSA-N 0 1 152.117 -1.321 10 0 AAAEMN CC(C)(CC(N)=O)N1C[C@H](N)C1=O 227093103 344522013 /nfs/dbraw/zinc/52/20/13/344522013.db2.gz MZDPOOGPLKNEJT-YFKPBYRVSA-N 0 1 185.227 -1.190 10 0 AAAEMN CC(C)(CC(N)=O)N1C[C@@H](N)C1=O 227093095 344522348 /nfs/dbraw/zinc/52/23/48/344522348.db2.gz MZDPOOGPLKNEJT-RXMQYKEDSA-N 0 1 185.227 -1.190 10 0 AAAEMN Nc1n[nH]c(NC[C@]2(O)CCOC2)n1 227196783 344525017 /nfs/dbraw/zinc/52/50/17/344525017.db2.gz FZFWKBNDVKDKCA-SSDOTTSWSA-N 0 1 199.214 -1.050 10 0 AAAEMN Nc1n[nH]c(NC[C@@]2(O)CCOC2)n1 227196778 344525255 /nfs/dbraw/zinc/52/52/55/344525255.db2.gz FZFWKBNDVKDKCA-ZETCQYMHSA-N 0 1 199.214 -1.050 10 0 AAAEMN N[C@H]1CN(C[C@]2(O)CCOC2)C1=O 227211560 344525452 /nfs/dbraw/zinc/52/54/52/344525452.db2.gz FPHJRUWRWKHHHS-POYBYMJQSA-N 0 1 186.211 -1.693 10 0 AAAEMN N[C@H]1CN(C[C@@]2(O)CCOC2)C1=O 227211544 344525660 /nfs/dbraw/zinc/52/56/60/344525660.db2.gz FPHJRUWRWKHHHS-XPUUQOCRSA-N 0 1 186.211 -1.693 10 0 AAAEMN N[C@@H]1CN(C[C@@]2(O)CCOC2)C1=O 227211538 344525861 /nfs/dbraw/zinc/52/58/61/344525861.db2.gz FPHJRUWRWKHHHS-SVRRBLITSA-N 0 1 186.211 -1.693 10 0 AAAEMN N[C@@H]1CN(C[C@]2(O)CCOC2)C1=O 227211552 344525908 /nfs/dbraw/zinc/52/59/08/344525908.db2.gz FPHJRUWRWKHHHS-HTRCEHHLSA-N 0 1 186.211 -1.693 10 0 AAAEMN O=C([C@@H]1CNCCO1)N1CC(O)C1 227269872 344526654 /nfs/dbraw/zinc/52/66/54/344526654.db2.gz QMUHQFFVBQZXBQ-ZETCQYMHSA-N 0 1 186.211 -1.822 10 0 AAAEMN O=C([C@H]1CNCCO1)N1CC(O)C1 227269881 344526742 /nfs/dbraw/zinc/52/67/42/344526742.db2.gz QMUHQFFVBQZXBQ-SSDOTTSWSA-N 0 1 186.211 -1.822 10 0 AAAEMN N[C@@]1(C(=O)N2CC(O)C2)CCOC1 227272614 344527168 /nfs/dbraw/zinc/52/71/68/344527168.db2.gz VUZARVDKIUMFRP-QMMMGPOBSA-N 0 1 186.211 -1.693 10 0 AAAEMN N[C@]1(C(=O)N2CC(O)C2)CCOC1 227272622 344527399 /nfs/dbraw/zinc/52/73/99/344527399.db2.gz VUZARVDKIUMFRP-MRVPVSSYSA-N 0 1 186.211 -1.693 10 0 AAAEMN CCn1c(S(N)(=O)=O)n[nH]c1=O 227596352 344536463 /nfs/dbraw/zinc/53/64/63/344536463.db2.gz UPABJJHKAFXAKZ-UHFFFAOYSA-N 0 1 192.200 -1.349 10 0 AAAEMN N[C@H]1CN(CCN2CCOCC2)C1=O 227618244 344537277 /nfs/dbraw/zinc/53/72/77/344537277.db2.gz PJWDLNKYDFVABP-QMMMGPOBSA-N 0 1 199.254 -1.512 10 0 AAAEMN N[C@H]1CN(C(CO)CO)C1=O 227619705 344537591 /nfs/dbraw/zinc/53/75/91/344537591.db2.gz YXSKLPLDOOHBJF-YFKPBYRVSA-N 0 1 160.173 -2.491 10 0 AAAEMN COCCN1C[C@@H](N)C1=O 227618598 344537629 /nfs/dbraw/zinc/53/76/29/344537629.db2.gz NACDZPQCQKYJHK-RXMQYKEDSA-N 0 1 144.174 -1.198 10 0 AAAEMN CNC(=O)CN1C[C@@H](N)C1=O 227620026 344537656 /nfs/dbraw/zinc/53/76/56/344537656.db2.gz LUXCIAYFBRXDKQ-SCSAIBSYSA-N 0 1 157.173 -2.098 10 0 AAAEMN CN(C)C(=O)CN1C[C@H](N)C1=O 227620037 344537670 /nfs/dbraw/zinc/53/76/70/344537670.db2.gz BMZTXJYDWWKTBB-YFKPBYRVSA-N 0 1 171.200 -1.756 10 0 AAAEMN COCCN1C[C@H](N)C1=O 227618602 344537741 /nfs/dbraw/zinc/53/77/41/344537741.db2.gz NACDZPQCQKYJHK-YFKPBYRVSA-N 0 1 144.174 -1.198 10 0 AAAEMN CNC(=O)CN1C[C@H](N)C1=O 227620028 344537759 /nfs/dbraw/zinc/53/77/59/344537759.db2.gz LUXCIAYFBRXDKQ-BYPYZUCNSA-N 0 1 157.173 -2.098 10 0 AAAEMN NC(=O)CN1C[C@@H](N)C1=O 227618686 344537770 /nfs/dbraw/zinc/53/77/70/344537770.db2.gz ONSWAXUZZOESPT-GSVOUGTGSA-N 0 1 143.146 -2.359 10 0 AAAEMN CN(C)C(=O)CN1C[C@@H](N)C1=O 227620033 344537908 /nfs/dbraw/zinc/53/79/08/344537908.db2.gz BMZTXJYDWWKTBB-RXMQYKEDSA-N 0 1 171.200 -1.756 10 0 AAAEMN N[C@H]1CN(C[C@H]2COCCO2)C1=O 227620698 344538245 /nfs/dbraw/zinc/53/82/45/344538245.db2.gz MMVUVSSOJLLBAJ-BQBZGAKWSA-N 0 1 186.211 -1.429 10 0 AAAEMN N[C@H]1CN(CC(=O)NC2CC2)C1=O 227620392 344538451 /nfs/dbraw/zinc/53/84/51/344538451.db2.gz ORKCACWIBWBFPE-LURJTMIESA-N 0 1 183.211 -1.566 10 0 AAAEMN N[C@@H]1CN(CC(=O)NC2CC2)C1=O 227620387 344538465 /nfs/dbraw/zinc/53/84/65/344538465.db2.gz ORKCACWIBWBFPE-ZCFIWIBFSA-N 0 1 183.211 -1.566 10 0 AAAEMN CC(C)NC(=O)CN1C[C@H](N)C1=O 227620410 344538471 /nfs/dbraw/zinc/53/84/71/344538471.db2.gz MSKCPLGHNPHWMG-LURJTMIESA-N 0 1 185.227 -1.320 10 0 AAAEMN N[C@@H]1CN(C[C@H]2COCCO2)C1=O 227620694 344538549 /nfs/dbraw/zinc/53/85/49/344538549.db2.gz MMVUVSSOJLLBAJ-NKWVEPMBSA-N 0 1 186.211 -1.429 10 0 AAAEMN N[C@H]1CN(C[C@@H]2COCCO2)C1=O 227620690 344538562 /nfs/dbraw/zinc/53/85/62/344538562.db2.gz MMVUVSSOJLLBAJ-RQJHMYQMSA-N 0 1 186.211 -1.429 10 0 AAAEMN CC(C)NC(=O)CN1C[C@@H](N)C1=O 227620407 344538622 /nfs/dbraw/zinc/53/86/22/344538622.db2.gz MSKCPLGHNPHWMG-ZCFIWIBFSA-N 0 1 185.227 -1.320 10 0 AAAEMN N[C@@H]1CN(C[C@@H]2COCCO2)C1=O 227620687 344538688 /nfs/dbraw/zinc/53/86/88/344538688.db2.gz MMVUVSSOJLLBAJ-RNFRBKRXSA-N 0 1 186.211 -1.429 10 0 AAAEMN COC(=O)[C@@H](C)N1C[C@@H](N)C1=O 227623398 344538919 /nfs/dbraw/zinc/53/89/19/344538919.db2.gz CTWMSDWIABPFJM-RFZPGFLSSA-N 0 1 172.184 -1.283 10 0 AAAEMN N[C@@H]1CN(CCCO)C1=O 227624928 344538936 /nfs/dbraw/zinc/53/89/36/344538936.db2.gz ONHWEOFKHHKZLB-RXMQYKEDSA-N 0 1 144.174 -1.462 10 0 AAAEMN COC(=O)[C@H](C)N1C[C@@H](N)C1=O 227623406 344538967 /nfs/dbraw/zinc/53/89/67/344538967.db2.gz CTWMSDWIABPFJM-CRCLSJGQSA-N 0 1 172.184 -1.283 10 0 AAAEMN C[C@@H](C(=O)N(C)C)N1C[C@H](N)C1=O 227623632 344538981 /nfs/dbraw/zinc/53/89/81/344538981.db2.gz XCURUGWZGNPMGN-WDSKDSINSA-N 0 1 185.227 -1.367 10 0 AAAEMN C[C@@H](C(=O)N(C)C)N1C[C@@H](N)C1=O 227623614 344538991 /nfs/dbraw/zinc/53/89/91/344538991.db2.gz XCURUGWZGNPMGN-NTSWFWBYSA-N 0 1 185.227 -1.367 10 0 AAAEMN N[C@H]1CN([C@@H]2CCCNC2=O)C1=O 227624183 344539009 /nfs/dbraw/zinc/53/90/09/344539009.db2.gz JSDGJPLDODZELX-NTSWFWBYSA-N 0 1 183.211 -1.566 10 0 AAAEMN N[C@@H]1CN([C@@H]2CCCNC2=O)C1=O 227624176 344539077 /nfs/dbraw/zinc/53/90/77/344539077.db2.gz JSDGJPLDODZELX-PHDIDXHHSA-N 0 1 183.211 -1.566 10 0 AAAEMN CNC(=O)[C@H](C)N1C[C@@H](N)C1=O 227622344 344539082 /nfs/dbraw/zinc/53/90/82/344539082.db2.gz OKWTUAVDNNEXNG-CRCLSJGQSA-N 0 1 171.200 -1.710 10 0 AAAEMN Cn1cnnc1CN1C[C@@H](N)C1=O 227624116 344539088 /nfs/dbraw/zinc/53/90/88/344539088.db2.gz IYFNGDUVHLBWDR-RXMQYKEDSA-N 0 1 181.199 -1.515 10 0 AAAEMN N[C@H]1CN(CCO)C1=O 227624921 344539116 /nfs/dbraw/zinc/53/91/16/344539116.db2.gz LLAZBXBAGUCFKY-BYPYZUCNSA-N 0 1 130.147 -1.852 10 0 AAAEMN N[C@@H]1CN([C@H]2CCCNC2=O)C1=O 227624191 344539143 /nfs/dbraw/zinc/53/91/43/344539143.db2.gz JSDGJPLDODZELX-RITPCOANSA-N 0 1 183.211 -1.566 10 0 AAAEMN CC(C)(C(N)=O)N1C[C@@H](N)C1=O 227622310 344539170 /nfs/dbraw/zinc/53/91/70/344539170.db2.gz PJDPGUFZNZAPGO-SCSAIBSYSA-N 0 1 171.200 -1.580 10 0 AAAEMN C[C@H](C(=O)N(C)C)N1C[C@H](N)C1=O 227623640 344539230 /nfs/dbraw/zinc/53/92/30/344539230.db2.gz XCURUGWZGNPMGN-RITPCOANSA-N 0 1 185.227 -1.367 10 0 AAAEMN N[C@H]1CN([C@H]2CCCNC2=O)C1=O 227624196 344539235 /nfs/dbraw/zinc/53/92/35/344539235.db2.gz JSDGJPLDODZELX-WDSKDSINSA-N 0 1 183.211 -1.566 10 0 AAAEMN COC(=O)[C@H](C)N1C[C@H](N)C1=O 227623417 344539255 /nfs/dbraw/zinc/53/92/55/344539255.db2.gz CTWMSDWIABPFJM-WHFBIAKZSA-N 0 1 172.184 -1.283 10 0 AAAEMN CNC(=O)[C@@H](C)N1C[C@@H](N)C1=O 227622338 344539281 /nfs/dbraw/zinc/53/92/81/344539281.db2.gz OKWTUAVDNNEXNG-RFZPGFLSSA-N 0 1 171.200 -1.710 10 0 AAAEMN CC(C)(C(N)=O)N1C[C@H](N)C1=O 227622317 344539308 /nfs/dbraw/zinc/53/93/08/344539308.db2.gz PJDPGUFZNZAPGO-BYPYZUCNSA-N 0 1 171.200 -1.580 10 0 AAAEMN N[C@@H]1CN(CCO)C1=O 227624912 344539343 /nfs/dbraw/zinc/53/93/43/344539343.db2.gz LLAZBXBAGUCFKY-SCSAIBSYSA-N 0 1 130.147 -1.852 10 0 AAAEMN COC(=O)[C@@H](C)N1C[C@H](N)C1=O 227623412 344539366 /nfs/dbraw/zinc/53/93/66/344539366.db2.gz CTWMSDWIABPFJM-UHNVWZDZSA-N 0 1 172.184 -1.283 10 0 AAAEMN Cn1cnnc1CN1C[C@H](N)C1=O 227624121 344539403 /nfs/dbraw/zinc/53/94/03/344539403.db2.gz IYFNGDUVHLBWDR-YFKPBYRVSA-N 0 1 181.199 -1.515 10 0 AAAEMN CNC(=O)[C@H](C)N1C[C@H](N)C1=O 227622361 344539412 /nfs/dbraw/zinc/53/94/12/344539412.db2.gz OKWTUAVDNNEXNG-WHFBIAKZSA-N 0 1 171.200 -1.710 10 0 AAAEMN CNC(=O)[C@@H](C)N1C[C@H](N)C1=O 227622353 344539420 /nfs/dbraw/zinc/53/94/20/344539420.db2.gz OKWTUAVDNNEXNG-UHNVWZDZSA-N 0 1 171.200 -1.710 10 0 AAAEMN C[C@H](C(=O)N(C)C)N1C[C@@H](N)C1=O 227623623 344539433 /nfs/dbraw/zinc/53/94/33/344539433.db2.gz XCURUGWZGNPMGN-PHDIDXHHSA-N 0 1 185.227 -1.367 10 0 AAAEMN C[C@H](O)CN1C[C@@H](N)C1=O 227624946 344539640 /nfs/dbraw/zinc/53/96/40/344539640.db2.gz ACYHKITUGPJIFS-CRCLSJGQSA-N 0 1 144.174 -1.463 10 0 AAAEMN C[C@@H](CO)CN1C[C@@H](N)C1=O 227626541 344539652 /nfs/dbraw/zinc/53/96/52/344539652.db2.gz GRNWAPFBZXWEPA-PHDIDXHHSA-N 0 1 158.201 -1.216 10 0 AAAEMN C[C@@H](O)CN1C[C@@H](N)C1=O 227624942 344539657 /nfs/dbraw/zinc/53/96/57/344539657.db2.gz ACYHKITUGPJIFS-RFZPGFLSSA-N 0 1 144.174 -1.463 10 0 AAAEMN N[C@H]1CN([C@H]2CCC(=O)NC2)C1=O 227625242 344539660 /nfs/dbraw/zinc/53/96/60/344539660.db2.gz ZUGZQPUQUZQOKB-WDSKDSINSA-N 0 1 183.211 -1.566 10 0 AAAEMN C[C@H](O)CCN1C[C@@H](N)C1=O 227626632 344539724 /nfs/dbraw/zinc/53/97/24/344539724.db2.gz IJINHXOAPKGGEY-NTSWFWBYSA-N 0 1 158.201 -1.073 10 0 AAAEMN N[C@@H]1CN([C@H]2CCC(=O)NC2)C1=O 227625236 344539742 /nfs/dbraw/zinc/53/97/42/344539742.db2.gz ZUGZQPUQUZQOKB-NTSWFWBYSA-N 0 1 183.211 -1.566 10 0 AAAEMN C[C@@H](O)CCN1C[C@@H](N)C1=O 227626627 344539750 /nfs/dbraw/zinc/53/97/50/344539750.db2.gz IJINHXOAPKGGEY-PHDIDXHHSA-N 0 1 158.201 -1.073 10 0 AAAEMN N[C@H]1CN(CCCO)C1=O 227624934 344539764 /nfs/dbraw/zinc/53/97/64/344539764.db2.gz ONHWEOFKHHKZLB-YFKPBYRVSA-N 0 1 144.174 -1.462 10 0 AAAEMN C[C@@H](CO)CN1C[C@H](N)C1=O 227626549 344539772 /nfs/dbraw/zinc/53/97/72/344539772.db2.gz GRNWAPFBZXWEPA-RITPCOANSA-N 0 1 158.201 -1.216 10 0 AAAEMN N[C@@H]1CN([C@@H]2CCC(=O)NC2)C1=O 227625223 344539779 /nfs/dbraw/zinc/53/97/79/344539779.db2.gz ZUGZQPUQUZQOKB-PHDIDXHHSA-N 0 1 183.211 -1.566 10 0 AAAEMN C[C@H](CO)CN1C[C@H](N)C1=O 227626554 344539799 /nfs/dbraw/zinc/53/97/99/344539799.db2.gz GRNWAPFBZXWEPA-WDSKDSINSA-N 0 1 158.201 -1.216 10 0 AAAEMN C[C@H](O)CCN1C[C@H](N)C1=O 227626643 344539829 /nfs/dbraw/zinc/53/98/29/344539829.db2.gz IJINHXOAPKGGEY-WDSKDSINSA-N 0 1 158.201 -1.073 10 0 AAAEMN N[C@H]1CN([C@@H]2CCC(=O)NC2)C1=O 227625228 344539834 /nfs/dbraw/zinc/53/98/34/344539834.db2.gz ZUGZQPUQUZQOKB-RITPCOANSA-N 0 1 183.211 -1.566 10 0 AAAEMN CC(C)(O)CN1C[C@@H](N)C1=O 227626188 344539891 /nfs/dbraw/zinc/53/98/91/344539891.db2.gz YLXQYHBENZTLHE-RXMQYKEDSA-N 0 1 158.201 -1.073 10 0 AAAEMN N[C@@H]1CN(CC2CC(O)C2)C1=O 227627233 344540193 /nfs/dbraw/zinc/54/01/93/344540193.db2.gz RGGIWBFLKZKYCS-KPGICGJXSA-N 0 1 170.212 -1.073 10 0 AAAEMN N[C@H]1CN(CC2(CO)CC2)C1=O 227628080 344540218 /nfs/dbraw/zinc/54/02/18/344540218.db2.gz NBZQLHIYMYUBOB-LURJTMIESA-N 0 1 170.212 -1.072 10 0 AAAEMN N[C@@H]1CN(CC2(CO)CC2)C1=O 227628075 344540240 /nfs/dbraw/zinc/54/02/40/344540240.db2.gz NBZQLHIYMYUBOB-ZCFIWIBFSA-N 0 1 170.212 -1.072 10 0 AAAEMN N[C@@H]1CN(C[C@@H](O)CO)C1=O 227627385 344540254 /nfs/dbraw/zinc/54/02/54/344540254.db2.gz JSWFXPFMOLTTFB-RFZPGFLSSA-N 0 1 160.173 -2.491 10 0 AAAEMN N[C@H]1CN(C[C@@H](O)CO)C1=O 227627391 344540263 /nfs/dbraw/zinc/54/02/63/344540263.db2.gz JSWFXPFMOLTTFB-UHNVWZDZSA-N 0 1 160.173 -2.491 10 0 AAAEMN N[C@H]1CN(C[C@H](O)CO)C1=O 227627401 344540271 /nfs/dbraw/zinc/54/02/71/344540271.db2.gz JSWFXPFMOLTTFB-WHFBIAKZSA-N 0 1 160.173 -2.491 10 0 AAAEMN NC(=O)NCCN1C[C@@H](N)C1=O 227628604 344540280 /nfs/dbraw/zinc/54/02/80/344540280.db2.gz YDIWLZGXQVTFDM-SCSAIBSYSA-N 0 1 172.188 -2.176 10 0 AAAEMN N[C@H]1CN(C2CC(O)C2)C1=O 227627247 344540322 /nfs/dbraw/zinc/54/03/22/344540322.db2.gz FANMSYJGWROZMD-WRVKLSGPSA-N 0 1 156.185 -1.321 10 0 AAAEMN N[C@@H]1CN([C@H]2CCOC2)C1=O 227627724 344540344 /nfs/dbraw/zinc/54/03/44/344540344.db2.gz VAAQJYFJUIXZMW-NTSWFWBYSA-N 0 1 156.185 -1.055 10 0 AAAEMN NC(=O)NCCN1C[C@H](N)C1=O 227628609 344540355 /nfs/dbraw/zinc/54/03/55/344540355.db2.gz YDIWLZGXQVTFDM-BYPYZUCNSA-N 0 1 172.188 -2.176 10 0 AAAEMN C[C@H](CCO)N1C[C@H](N)C1=O 227628558 344540362 /nfs/dbraw/zinc/54/03/62/344540362.db2.gz VQDFESBITZVQIR-RITPCOANSA-N 0 1 158.201 -1.073 10 0 AAAEMN N[C@@H]1CN([C@@H]2CCOC2)C1=O 227627718 344540366 /nfs/dbraw/zinc/54/03/66/344540366.db2.gz VAAQJYFJUIXZMW-PHDIDXHHSA-N 0 1 156.185 -1.055 10 0 AAAEMN N[C@@H]1CN([C@H]2CCC(=O)NC2=O)C1=O 227627184 344540382 /nfs/dbraw/zinc/54/03/82/344540382.db2.gz BAXLPEGDLHCKTR-UHNVWZDZSA-N 0 1 197.194 -2.039 10 0 AAAEMN C[C@H](CCO)N1C[C@@H](N)C1=O 227628551 344540388 /nfs/dbraw/zinc/54/03/88/344540388.db2.gz VQDFESBITZVQIR-PHDIDXHHSA-N 0 1 158.201 -1.073 10 0 AAAEMN N[C@H]1CN([C@@H]2CCOC2)C1=O 227627722 344540396 /nfs/dbraw/zinc/54/03/96/344540396.db2.gz VAAQJYFJUIXZMW-RITPCOANSA-N 0 1 156.185 -1.055 10 0 AAAEMN N[C@H]1CN([C@H]2CCOC2)C1=O 227627729 344540403 /nfs/dbraw/zinc/54/04/03/344540403.db2.gz VAAQJYFJUIXZMW-WDSKDSINSA-N 0 1 156.185 -1.055 10 0 AAAEMN CC(CO)(CO)N1C[C@@H](N)C1=O 227628247 344540410 /nfs/dbraw/zinc/54/04/10/344540410.db2.gz QLLCGRLPZQJUID-RXMQYKEDSA-N 0 1 174.200 -2.101 10 0 AAAEMN N[C@H]1CN([C@H]2CCC(=O)NC2=O)C1=O 227627189 344540439 /nfs/dbraw/zinc/54/04/39/344540439.db2.gz BAXLPEGDLHCKTR-WHFBIAKZSA-N 0 1 197.194 -2.039 10 0 AAAEMN N[C@@H]1CN(C[C@H](O)CO)C1=O 227627397 344540517 /nfs/dbraw/zinc/54/05/17/344540517.db2.gz JSWFXPFMOLTTFB-CRCLSJGQSA-N 0 1 160.173 -2.491 10 0 AAAEMN N[C@H]1CN(CC2CC(O)C2)C1=O 227627238 344540528 /nfs/dbraw/zinc/54/05/28/344540528.db2.gz RGGIWBFLKZKYCS-AHXFUIDQSA-N 0 1 170.212 -1.073 10 0 AAAEMN C[C@@H](CCO)N1C[C@H](N)C1=O 227628554 344540531 /nfs/dbraw/zinc/54/05/31/344540531.db2.gz VQDFESBITZVQIR-WDSKDSINSA-N 0 1 158.201 -1.073 10 0 AAAEMN C[C@@H](CCO)N1C[C@@H](N)C1=O 227628548 344540543 /nfs/dbraw/zinc/54/05/43/344540543.db2.gz VQDFESBITZVQIR-NTSWFWBYSA-N 0 1 158.201 -1.073 10 0 AAAEMN N[C@@H]1CN(C2CC(O)C2)C1=O 227627245 344540570 /nfs/dbraw/zinc/54/05/70/344540570.db2.gz FANMSYJGWROZMD-JMMWHDCWSA-N 0 1 156.185 -1.321 10 0 AAAEMN NC(=O)[C@H](O)CN1C[C@H](N)C1=O 228646918 344565367 /nfs/dbraw/zinc/56/53/67/344565367.db2.gz MYLQOSCPOZBLIK-IUYQGCFVSA-N 0 1 173.172 -2.998 10 0 AAAEMN NC(=O)[C@H](O)CN1C[C@@H](N)C1=O 228646903 344565411 /nfs/dbraw/zinc/56/54/11/344565411.db2.gz MYLQOSCPOZBLIK-QWWZWVQMSA-N 0 1 173.172 -2.998 10 0 AAAEMN NC(=O)[C@@H](O)CN1C[C@H](N)C1=O 228646909 344565614 /nfs/dbraw/zinc/56/56/14/344565614.db2.gz MYLQOSCPOZBLIK-IMJSIDKUSA-N 0 1 173.172 -2.998 10 0 AAAEMN NC(=O)[C@@H](O)CN1C[C@@H](N)C1=O 228646894 344565675 /nfs/dbraw/zinc/56/56/75/344565675.db2.gz MYLQOSCPOZBLIK-DMTCNVIQSA-N 0 1 173.172 -2.998 10 0 AAAEMN NC(=O)[C@@H](O)CNc1nc(N)n[nH]1 228684727 344566023 /nfs/dbraw/zinc/56/60/23/344566023.db2.gz OPKXJPUQIPHZOZ-REOHCLBHSA-N 0 1 186.175 -2.355 10 0 AAAEMN CN1CCCN(C(=O)CN)CC1=O 228914205 344574866 /nfs/dbraw/zinc/57/48/66/344574866.db2.gz PWNOJDQNDAVJBF-UHFFFAOYSA-N 0 1 185.227 -1.364 10 0 AAAEMN N[C@H]1CN([C@@H]2CNC(=O)C2)C1=O 229046886 344580349 /nfs/dbraw/zinc/58/03/49/344580349.db2.gz NCGNOCUQIGSISG-WHFBIAKZSA-N 0 1 169.184 -1.956 10 0 AAAEMN N[C@@H]1CN([C@@H]2CNC(=O)C2)C1=O 229046877 344580353 /nfs/dbraw/zinc/58/03/53/344580353.db2.gz NCGNOCUQIGSISG-CRCLSJGQSA-N 0 1 169.184 -1.956 10 0 AAAEMN N[C@H]1CN([C@H]2CNC(=O)C2)C1=O 229046905 344580415 /nfs/dbraw/zinc/58/04/15/344580415.db2.gz NCGNOCUQIGSISG-UHNVWZDZSA-N 0 1 169.184 -1.956 10 0 AAAEMN NC(=O)CN[C@@H]1CNC(=O)C1 229136576 344583408 /nfs/dbraw/zinc/58/34/08/344583408.db2.gz JWVOTWMLXUKOCS-BYPYZUCNSA-N 0 1 157.173 -2.050 10 0 AAAEMN NC(=O)CN[C@H]1CNC(=O)C1 229136589 344583702 /nfs/dbraw/zinc/58/37/02/344583702.db2.gz JWVOTWMLXUKOCS-SCSAIBSYSA-N 0 1 157.173 -2.050 10 0 AAAEMN CN1CC[C@@H](N[C@@H]2CNC(=O)C2)C1=O 229147431 344584004 /nfs/dbraw/zinc/58/40/04/344584004.db2.gz RSVWOPQHROSMLY-NKWVEPMBSA-N 0 1 197.238 -1.305 10 0 AAAEMN C[C@H](N[C@@H]1CNC(=O)C1)C(N)=O 229145282 344584094 /nfs/dbraw/zinc/58/40/94/344584094.db2.gz CKMHRGQHFKZSFS-WHFBIAKZSA-N 0 1 171.200 -1.662 10 0 AAAEMN CN1CC[C@H](N[C@H]2CNC(=O)C2)C1=O 229147455 344584210 /nfs/dbraw/zinc/58/42/10/344584210.db2.gz RSVWOPQHROSMLY-RQJHMYQMSA-N 0 1 197.238 -1.305 10 0 AAAEMN CN1CC[C@@H](N[C@H]2CNC(=O)C2)C1=O 229147449 344584226 /nfs/dbraw/zinc/58/42/26/344584226.db2.gz RSVWOPQHROSMLY-RNFRBKRXSA-N 0 1 197.238 -1.305 10 0 AAAEMN C[C@H](N[C@H]1CNC(=O)C1)C(N)=O 229145302 344584250 /nfs/dbraw/zinc/58/42/50/344584250.db2.gz CKMHRGQHFKZSFS-CRCLSJGQSA-N 0 1 171.200 -1.662 10 0 AAAEMN C[C@@H](N[C@H]1CNC(=O)C1)C(N)=O 229145292 344584347 /nfs/dbraw/zinc/58/43/47/344584347.db2.gz CKMHRGQHFKZSFS-RFZPGFLSSA-N 0 1 171.200 -1.662 10 0 AAAEMN C[C@@H](N[C@@H]1CNC(=O)C1)C(N)=O 229145268 344584361 /nfs/dbraw/zinc/58/43/61/344584361.db2.gz CKMHRGQHFKZSFS-UHNVWZDZSA-N 0 1 171.200 -1.662 10 0 AAAEMN CN1CC[C@H](N[C@@H]2CNC(=O)C2)C1=O 229147441 344584388 /nfs/dbraw/zinc/58/43/88/344584388.db2.gz RSVWOPQHROSMLY-BQBZGAKWSA-N 0 1 197.238 -1.305 10 0 AAAEMN NCC(=O)NC1CCS(=O)CC1 229217815 344586471 /nfs/dbraw/zinc/58/64/71/344586471.db2.gz XNBHOJBFIIZPEV-UHFFFAOYSA-N 0 1 190.268 -1.028 10 0 AAAEMN N[C@]1(C(=O)[O-])CC[N@H+](CCO)C1 229288482 344588854 /nfs/dbraw/zinc/58/88/54/344588854.db2.gz YAYFMVJDCWOBJQ-SSDOTTSWSA-N 0 1 174.200 -1.534 10 0 AAAEMN N[C@]1(C(=O)[O-])CC[N@@H+](CCO)C1 229288482 344588856 /nfs/dbraw/zinc/58/88/56/344588856.db2.gz YAYFMVJDCWOBJQ-SSDOTTSWSA-N 0 1 174.200 -1.534 10 0 AAAEMN N[C@@]1(C(=O)[O-])CC[N@H+](CCO)C1 229288467 344589043 /nfs/dbraw/zinc/58/90/43/344589043.db2.gz YAYFMVJDCWOBJQ-ZETCQYMHSA-N 0 1 174.200 -1.534 10 0 AAAEMN N[C@@]1(C(=O)[O-])CC[N@@H+](CCO)C1 229288467 344589045 /nfs/dbraw/zinc/58/90/45/344589045.db2.gz YAYFMVJDCWOBJQ-ZETCQYMHSA-N 0 1 174.200 -1.534 10 0 AAAEMN C[S@](=O)CCN1C[C@H](N)C1=O 229311271 344590755 /nfs/dbraw/zinc/59/07/55/344590755.db2.gz MOOHNDPFTZMDFU-DYEAUMGKSA-N 0 1 176.241 -1.466 10 0 AAAEMN C[S@@](=O)CCN1C[C@@H](N)C1=O 229311243 344590799 /nfs/dbraw/zinc/59/07/99/344590799.db2.gz MOOHNDPFTZMDFU-BLTYZCFWSA-N 0 1 176.241 -1.466 10 0 AAAEMN C[S@@](=O)CCN1C[C@H](N)C1=O 229311263 344590958 /nfs/dbraw/zinc/59/09/58/344590958.db2.gz MOOHNDPFTZMDFU-ULHQUTTKSA-N 0 1 176.241 -1.466 10 0 AAAEMN C[S@](=O)CCN1C[C@@H](N)C1=O 229311251 344590983 /nfs/dbraw/zinc/59/09/83/344590983.db2.gz MOOHNDPFTZMDFU-GCXOYZPQSA-N 0 1 176.241 -1.466 10 0 AAAEMN Nc1n[nH]c(N[C@H]2CNC(=O)C2)n1 229376247 344593078 /nfs/dbraw/zinc/59/30/78/344593078.db2.gz PIXFBGLWBCSOEP-GSVOUGTGSA-N 0 1 182.187 -1.313 10 0 AAAEMN Cn1nncc1[C@H](NN)c1c[nH]nn1 229653055 344609090 /nfs/dbraw/zinc/60/90/90/344609090.db2.gz VRAOMYOXEMBALB-ZCFIWIBFSA-N 0 1 194.202 -1.514 10 0 AAAEMN Cn1nncc1[C@@H](NN)c1c[nH]nn1 229653048 344609098 /nfs/dbraw/zinc/60/90/98/344609098.db2.gz VRAOMYOXEMBALB-LURJTMIESA-N 0 1 194.202 -1.514 10 0 AAAEMN CN1C(=O)C[C@@H](NC2(CO)CC2)C1=O 229909237 344620105 /nfs/dbraw/zinc/62/01/05/344620105.db2.gz NUTGBJISORWHJU-ZCFIWIBFSA-N 0 1 198.222 -1.142 10 0 AAAEMN CN1C(=O)C[C@H](N2CC[C@H](O)C2)C1=O 229913721 344620173 /nfs/dbraw/zinc/62/01/73/344620173.db2.gz WIURMJLGKYVZLG-BQBZGAKWSA-N 0 1 198.222 -1.190 10 0 AAAEMN CN1C(=O)C[C@H](NC2(CO)CC2)C1=O 229909244 344620245 /nfs/dbraw/zinc/62/02/45/344620245.db2.gz NUTGBJISORWHJU-LURJTMIESA-N 0 1 198.222 -1.142 10 0 AAAEMN CN1C(=O)C[C@@H](N2CC[C@@H](O)C2)C1=O 229913491 344620248 /nfs/dbraw/zinc/62/02/48/344620248.db2.gz WIURMJLGKYVZLG-RNFRBKRXSA-N 0 1 198.222 -1.190 10 0 AAAEMN CN1C(=O)C[C@@H](N2CC[C@H](O)C2)C1=O 229913717 344620252 /nfs/dbraw/zinc/62/02/52/344620252.db2.gz WIURMJLGKYVZLG-NKWVEPMBSA-N 0 1 198.222 -1.190 10 0 AAAEMN CN1C(=O)C[C@H](N2CC[C@@H](O)C2)C1=O 229913495 344620400 /nfs/dbraw/zinc/62/04/00/344620400.db2.gz WIURMJLGKYVZLG-RQJHMYQMSA-N 0 1 198.222 -1.190 10 0 AAAEMN C[C@@H]1C[N@@H+](C)CCN1C[C@@H](O)CO 230072117 344625266 /nfs/dbraw/zinc/62/52/66/344625266.db2.gz RIHBZVWDPDKLJV-RKDXNWHRSA-N 0 1 188.271 -1.025 10 0 AAAEMN CC[C@H](O)CN1C[C@@H](N)C1=O 230061132 344625298 /nfs/dbraw/zinc/62/52/98/344625298.db2.gz CFWUROFNDJIPAE-NTSWFWBYSA-N 0 1 158.201 -1.073 10 0 AAAEMN CC[C@H](O)CN1C[C@H](N)C1=O 230061144 344625404 /nfs/dbraw/zinc/62/54/04/344625404.db2.gz CFWUROFNDJIPAE-WDSKDSINSA-N 0 1 158.201 -1.073 10 0 AAAEMN CC[C@@H](O)CN1C[C@@H](N)C1=O 230061126 344625485 /nfs/dbraw/zinc/62/54/85/344625485.db2.gz CFWUROFNDJIPAE-PHDIDXHHSA-N 0 1 158.201 -1.073 10 0 AAAEMN CC[C@@H](O)CN1C[C@H](N)C1=O 230061139 344625494 /nfs/dbraw/zinc/62/54/94/344625494.db2.gz CFWUROFNDJIPAE-RITPCOANSA-N 0 1 158.201 -1.073 10 0 AAAEMN C[C@H]1C[N@@H+](C)CCN1C[C@@H](O)CO 230072121 344625542 /nfs/dbraw/zinc/62/55/42/344625542.db2.gz RIHBZVWDPDKLJV-DTWKUNHWSA-N 0 1 188.271 -1.025 10 0 AAAEMN CN1CC[C@@H](N2C[C@H](N)C2=O)C1=O 230242510 344629401 /nfs/dbraw/zinc/62/94/01/344629401.db2.gz QRLXHKGWJZJFBP-NTSWFWBYSA-N 0 1 183.211 -1.613 10 0 AAAEMN CN1CC[C@H](N2C[C@@H](N)C2=O)C1=O 230242506 344629606 /nfs/dbraw/zinc/62/96/06/344629606.db2.gz QRLXHKGWJZJFBP-RITPCOANSA-N 0 1 183.211 -1.613 10 0 AAAEMN CN1CC[C@H](N2C[C@H](N)C2=O)C1=O 230242513 344629645 /nfs/dbraw/zinc/62/96/45/344629645.db2.gz QRLXHKGWJZJFBP-WDSKDSINSA-N 0 1 183.211 -1.613 10 0 AAAEMN CN1CC[C@@H](N2C[C@@H](N)C2=O)C1=O 230242504 344629660 /nfs/dbraw/zinc/62/96/60/344629660.db2.gz QRLXHKGWJZJFBP-PHDIDXHHSA-N 0 1 183.211 -1.613 10 0 AAAEMN NCc1c[nH]nc1-n1cn[nH]c1=O 230391176 344633796 /nfs/dbraw/zinc/63/37/96/344633796.db2.gz RQBFCHBUZSZCFL-UHFFFAOYSA-N 0 1 180.171 -1.258 10 0 AAAEMN O=c1[n-][nH]c(=O)n1Cc1[nH]cc[nH+]1 230388792 344633991 /nfs/dbraw/zinc/63/39/91/344633991.db2.gz ZSABXNWZHGHSDJ-UHFFFAOYSA-N 0 1 181.155 -1.364 10 0 AAAEMN O=c1[nH]ncn1Cc1nnc[nH]1 230393553 344634348 /nfs/dbraw/zinc/63/43/48/344634348.db2.gz MSPJKNZMJHRXRT-UHFFFAOYSA-N 0 1 166.144 -1.262 10 0 AAAEMN CNC(=O)C(C)(C)CN1C[C@H](N)C1=O 230400032 344635004 /nfs/dbraw/zinc/63/50/04/344635004.db2.gz BSFFQFGQQLQNBX-LURJTMIESA-N 0 1 199.254 -1.072 10 0 AAAEMN O=c1[nH]ncn1C[C@@H]1COCCN1 230395530 344635129 /nfs/dbraw/zinc/63/51/29/344635129.db2.gz GRKNNOSMLITAIH-ZCFIWIBFSA-N 0 1 184.199 -1.440 10 0 AAAEMN O=c1[nH]ncn1C[C@H]1COCCN1 230395532 344635174 /nfs/dbraw/zinc/63/51/74/344635174.db2.gz GRKNNOSMLITAIH-LURJTMIESA-N 0 1 184.199 -1.440 10 0 AAAEMN CN1CCNC[C@H]1S(C)(=O)=O 230559750 344636949 /nfs/dbraw/zinc/63/69/49/344636949.db2.gz CAILHYJPRRVMAR-ZCFIWIBFSA-N 0 1 178.257 -1.108 10 0 AAAEMN CN1CCNC[C@@H]1S(C)(=O)=O 230559719 344637236 /nfs/dbraw/zinc/63/72/36/344637236.db2.gz CAILHYJPRRVMAR-LURJTMIESA-N 0 1 178.257 -1.108 10 0 AAAEMN O=C1CN[C@H](c2nnc[nH]2)CN1 230931475 344645537 /nfs/dbraw/zinc/64/55/37/344645537.db2.gz HRDVSZSEKCVFCC-BYPYZUCNSA-N 0 1 167.172 -1.435 10 0 AAAEMN O=C1CN[C@@H](c2nnc[nH]2)CN1 230931473 344645599 /nfs/dbraw/zinc/64/55/99/344645599.db2.gz HRDVSZSEKCVFCC-SCSAIBSYSA-N 0 1 167.172 -1.435 10 0 AAAEMN Cc1nc([C@H]2CNC(=O)CN2)n[nH]1 230931298 344645625 /nfs/dbraw/zinc/64/56/25/344645625.db2.gz RZFSOUBMNGEOKD-RXMQYKEDSA-N 0 1 181.199 -1.126 10 0 AAAEMN Cc1nc([C@@H]2CNC(=O)CN2)n[nH]1 230931297 344645661 /nfs/dbraw/zinc/64/56/61/344645661.db2.gz RZFSOUBMNGEOKD-YFKPBYRVSA-N 0 1 181.199 -1.126 10 0 AAAEMN N[C@H]1CN(CCc2ncon2)C1=O 231862204 344662505 /nfs/dbraw/zinc/66/25/05/344662505.db2.gz MPEYENNRWUKDNL-YFKPBYRVSA-N 0 1 182.183 -1.218 10 0 AAAEMN N[C@@H]1CN(Cc2ncon2)C1=O 231862185 344662583 /nfs/dbraw/zinc/66/25/83/344662583.db2.gz OLGXWWIGBCJWEC-SCSAIBSYSA-N 0 1 168.156 -1.261 10 0 AAAEMN N[C@@H]1CN(CCc2ncon2)C1=O 231862202 344662606 /nfs/dbraw/zinc/66/26/06/344662606.db2.gz MPEYENNRWUKDNL-RXMQYKEDSA-N 0 1 182.183 -1.218 10 0 AAAEMN N[C@H]1CN(Cc2ncon2)C1=O 231862188 344662769 /nfs/dbraw/zinc/66/27/69/344662769.db2.gz OLGXWWIGBCJWEC-BYPYZUCNSA-N 0 1 168.156 -1.261 10 0 AAAEMN CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+] 233810175 344704698 /nfs/dbraw/zinc/70/46/98/344704698.db2.gz WIOAYYAQZKFRET-BYPYZUCNSA-N 0 1 180.229 -1.201 10 0 AAAEMN CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+] 233808398 344704878 /nfs/dbraw/zinc/70/48/78/344704878.db2.gz WIOAYYAQZKFRET-SCSAIBSYSA-N 0 1 180.229 -1.201 10 0 AAAEMN CC[C@@H]([NH3+])C(=O)[N-]S(C)(=O)=O 233878906 344705265 /nfs/dbraw/zinc/70/52/65/344705265.db2.gz CYVVYRYUGVZCNF-SCSAIBSYSA-N 0 1 180.229 -1.201 10 0 AAAEMN CC[C@H]([NH3+])C(=O)[N-]S(C)(=O)=O 234044893 344710763 /nfs/dbraw/zinc/71/07/63/344710763.db2.gz CYVVYRYUGVZCNF-BYPYZUCNSA-N 0 1 180.229 -1.201 10 0 AAAEMN CN(C)CC(=O)N1C[C@@H](O)[C@H](O)C1 234232952 344715440 /nfs/dbraw/zinc/71/54/40/344715440.db2.gz IRWYTINODWOPSQ-RNFRBKRXSA-N 0 1 188.227 -1.888 10 0 AAAEMN C[N@H+]1CC[C@@](O)(S(=O)(=O)[O-])C1 234382689 344719565 /nfs/dbraw/zinc/71/95/65/344719565.db2.gz RIBARDRRMVWRDY-RXMQYKEDSA-N 0 1 181.213 -1.102 10 0 AAAEMN C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC1 235500085 344752127 /nfs/dbraw/zinc/75/21/27/344752127.db2.gz ZYSBHJYGYKHJQF-BYPYZUCNSA-N 0 1 192.240 -1.058 10 0 AAAEMN O[C@H]1C[N@@H+](C[C@@H]2CO2)C[C@H]1O 236590432 344789654 /nfs/dbraw/zinc/78/96/54/344789654.db2.gz FPIVIGOOLOHNTC-QYNIQEEDSA-N 0 1 159.185 -1.577 10 0 AAAEMN O[C@H]1CN(C[C@@H]2CO2)C[C@H]1O 236590432 344789655 /nfs/dbraw/zinc/78/96/55/344789655.db2.gz FPIVIGOOLOHNTC-QYNIQEEDSA-N 0 1 159.185 -1.577 10 0 AAAEMN Cc1nn(C)cc1NC[C@@H](N)C(N)=O 235800290 344766923 /nfs/dbraw/zinc/76/69/23/344766923.db2.gz RBTDPXZARRIGTA-ZCFIWIBFSA-N 0 1 197.242 -1.047 10 0 AAAEMN Cc1nn(C)cc1NC[C@H](N)C(N)=O 235800821 344767190 /nfs/dbraw/zinc/76/71/90/344767190.db2.gz RBTDPXZARRIGTA-LURJTMIESA-N 0 1 197.242 -1.047 10 0 AAAEMN Cn1cnc(CN2C[C@H](N)C2=O)n1 236117873 344774685 /nfs/dbraw/zinc/77/46/85/344774685.db2.gz UGQKTTTXWRGRDT-YFKPBYRVSA-N 0 1 181.199 -1.515 10 0 AAAEMN Cn1nnc(CC(=O)CN)n1 236148743 344775527 /nfs/dbraw/zinc/77/55/27/344775527.db2.gz AHADKKNLXSHHPJ-UHFFFAOYSA-N 0 1 155.161 -1.720 10 0 AAAEMN NC(=S)CC[N@H+]1C[C@H](O)[C@H](O)C1 236162217 344775938 /nfs/dbraw/zinc/77/59/38/344775938.db2.gz STAQDGFLEKROSB-OLQVQODUSA-N 0 1 190.268 -1.300 10 0 AAAEMN NC(=O)[C@@H](N)[C@H](O)C(F)(F)F 238623175 344815945 /nfs/dbraw/zinc/81/59/45/344815945.db2.gz OMJNCLAQMBRAHD-LWMBPPNESA-N 0 1 172.106 -1.278 10 0 AAAEMN Nc1n[nH]c(N2C[C@H](O)[C@@H](O)C2)n1 236376149 344783495 /nfs/dbraw/zinc/78/34/95/344783495.db2.gz SOFYNBRSYPFMIE-IMJSIDKUSA-N 0 1 185.187 -2.071 10 0 AAAEMN Nc1n[nH]c(N2C[C@@H](O)[C@H](O)C2)n1 236376127 344783646 /nfs/dbraw/zinc/78/36/46/344783646.db2.gz SOFYNBRSYPFMIE-QWWZWVQMSA-N 0 1 185.187 -2.071 10 0 AAAEMN Nc1n[nH]c(N2C[C@H](O)[C@H](O)C2)n1 236376167 344783675 /nfs/dbraw/zinc/78/36/75/344783675.db2.gz SOFYNBRSYPFMIE-ZXZARUISSA-N 0 1 185.187 -2.071 10 0 AAAEMN O=C1C=CC(=O)N1C[C@@H]1COCCN1 236419719 344785799 /nfs/dbraw/zinc/78/57/99/344785799.db2.gz ORAJYIFBHWAUKS-SSDOTTSWSA-N 0 1 196.206 -1.100 10 0 AAAEMN O=C1C=CC(=O)N1C[C@H]1COCCN1 236419752 344785805 /nfs/dbraw/zinc/78/58/05/344785805.db2.gz ORAJYIFBHWAUKS-ZETCQYMHSA-N 0 1 196.206 -1.100 10 0 AAAEMN O=C(c1ccn[nH]1)N1C[C@H](O)[C@@H](O)C1 236572487 344789358 /nfs/dbraw/zinc/78/93/58/344789358.db2.gz AJLRFYYRFKACOB-BQBZGAKWSA-N 0 1 197.194 -1.413 10 0 AAAEMN O[C@H]1CN(C[C@H]2CO2)C[C@@H]1O 236591101 344789906 /nfs/dbraw/zinc/78/99/06/344789906.db2.gz FPIVIGOOLOHNTC-ACZMJKKPSA-N 0 1 159.185 -1.577 10 0 AAAEMN O[C@H]1CN(C[C@@H]2CO2)C[C@@H]1O 236590419 344789924 /nfs/dbraw/zinc/78/99/24/344789924.db2.gz FPIVIGOOLOHNTC-VQVTYTSYSA-N 0 1 159.185 -1.577 10 0 AAAEMN O[C@H]1C[N@@H+](C[C@H]2CO2)C[C@H]1O 236591112 344789930 /nfs/dbraw/zinc/78/99/30/344789930.db2.gz FPIVIGOOLOHNTC-LYFYHCNISA-N 0 1 159.185 -1.577 10 0 AAAEMN O[C@H]1CN(C[C@H]2CO2)C[C@H]1O 236591112 344789933 /nfs/dbraw/zinc/78/99/33/344789933.db2.gz FPIVIGOOLOHNTC-LYFYHCNISA-N 0 1 159.185 -1.577 10 0 AAAEMN COC(=O)C[C@H](N)C(=O)N(C)C 238357551 344802771 /nfs/dbraw/zinc/80/27/71/344802771.db2.gz HISTYNUYGVERKV-YFKPBYRVSA-N 0 1 174.200 -1.035 10 0 AAAEMN NS(=O)(=O)C[C@@H]1CNCCO1 238599965 344814890 /nfs/dbraw/zinc/81/48/90/344814890.db2.gz PWAYXKWGDMEGHU-YFKPBYRVSA-N 0 1 180.229 -1.737 10 0 AAAEMN NS(=O)(=O)C[C@H]1CNCCO1 238600020 344815003 /nfs/dbraw/zinc/81/50/03/344815003.db2.gz PWAYXKWGDMEGHU-RXMQYKEDSA-N 0 1 180.229 -1.737 10 0 AAAEMN NC(=O)[C@H](N)[C@@H](O)C(F)(F)F 238604966 344815481 /nfs/dbraw/zinc/81/54/81/344815481.db2.gz OMJNCLAQMBRAHD-JCYAYHJZSA-N 0 1 172.106 -1.278 10 0 AAAEMN NC(=O)[C@@H](N)[C@@H](O)C(F)(F)F 238619198 344816095 /nfs/dbraw/zinc/81/60/95/344816095.db2.gz OMJNCLAQMBRAHD-NHYDCYSISA-N 0 1 172.106 -1.278 10 0 AAAEMN CNC(=O)[C@H](C)N[C@@H]1COC[C@H]1O 251064042 344845542 /nfs/dbraw/zinc/84/55/42/344845542.db2.gz WICOFYGDIDPQSN-RRKCRQDMSA-N 0 1 188.227 -1.530 10 0 AAAEMN CNC(=O)[C@H](C)N[C@H]1COC[C@H]1O 251064040 344845566 /nfs/dbraw/zinc/84/55/66/344845566.db2.gz WICOFYGDIDPQSN-LYFYHCNISA-N 0 1 188.227 -1.530 10 0 AAAEMN C[C@H](N[C@@H]1COC[C@H]1O)C(N)=O 252450350 344897505 /nfs/dbraw/zinc/89/75/05/344897505.db2.gz JMTVHQKCJSOOBX-KVQBGUIXSA-N 0 1 174.200 -1.791 10 0 AAAEMN C[C@H](N[C@H]1COC[C@H]1O)C(N)=O 252450349 344897766 /nfs/dbraw/zinc/89/77/66/344897766.db2.gz JMTVHQKCJSOOBX-HCWXCVPCSA-N 0 1 174.200 -1.791 10 0 AAAEMN C[C@H](CO)N(C)[C@H]1CC(=O)NC1=O 252814444 344915119 /nfs/dbraw/zinc/91/51/19/344915119.db2.gz SZELETNYYGUMMT-RITPCOANSA-N 0 1 186.211 -1.286 10 0 AAAEMN C[C@@H](CO)N(C)[C@H]1CC(=O)NC1=O 252814445 344915192 /nfs/dbraw/zinc/91/51/92/344915192.db2.gz SZELETNYYGUMMT-WDSKDSINSA-N 0 1 186.211 -1.286 10 0 AAAEMN CC[C@H](C(N)=O)N1C[C@@H](O)[C@H](O)C1 300059270 344968700 /nfs/dbraw/zinc/96/87/00/344968700.db2.gz NPYVDZIKBPUNEE-FSDSQADBSA-N 0 1 188.227 -1.712 10 0 AAAEMN O[C@@H]1CN(C[C@H]2CO2)C[C@H]1O 300058695 344968805 /nfs/dbraw/zinc/96/88/05/344968805.db2.gz FPIVIGOOLOHNTC-RRKCRQDMSA-N 0 1 159.185 -1.577 10 0 AAAEMN O[C@@H]1CN(C[C@@H]2CO2)C[C@H]1O 300058694 344968861 /nfs/dbraw/zinc/96/88/61/344968861.db2.gz FPIVIGOOLOHNTC-FSDSQADBSA-N 0 1 159.185 -1.577 10 0 AAAEMN CN(CCCO)CC(=O)NC(N)=O 300841834 345004701 /nfs/dbraw/zinc/00/47/01/345004701.db2.gz QXDKOUFEYAHEAL-UHFFFAOYSA-N 0 1 189.215 -1.505 10 0 AAAEMN C[C@@]1(O)CC[N@@H+]([C@@H](CN)C(=O)[O-])C1 301039760 345031635 /nfs/dbraw/zinc/03/16/35/345031635.db2.gz VSQQOTPSOXLQGH-POYBYMJQSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@@]1(O)CC[N@H+]([C@@H](CN)C(=O)[O-])C1 301039760 345031637 /nfs/dbraw/zinc/03/16/37/345031637.db2.gz VSQQOTPSOXLQGH-POYBYMJQSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@]1(O)CC[N@@H+]([C@@H](CN)C(=O)[O-])C1 301039762 345031727 /nfs/dbraw/zinc/03/17/27/345031727.db2.gz VSQQOTPSOXLQGH-XPUUQOCRSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@]1(O)CC[N@H+]([C@@H](CN)C(=O)[O-])C1 301039762 345031729 /nfs/dbraw/zinc/03/17/29/345031729.db2.gz VSQQOTPSOXLQGH-XPUUQOCRSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@@]1(O)CC[N@@H+]([C@H](CN)C(=O)[O-])C1 301039759 345031797 /nfs/dbraw/zinc/03/17/97/345031797.db2.gz VSQQOTPSOXLQGH-HTRCEHHLSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@@]1(O)CC[N@H+]([C@H](CN)C(=O)[O-])C1 301039759 345031799 /nfs/dbraw/zinc/03/17/99/345031799.db2.gz VSQQOTPSOXLQGH-HTRCEHHLSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@]1(O)CC[N@@H+]([C@H](CN)C(=O)[O-])C1 301039761 345031864 /nfs/dbraw/zinc/03/18/64/345031864.db2.gz VSQQOTPSOXLQGH-SVRRBLITSA-N 0 1 188.227 -1.145 10 0 AAAEMN C[C@]1(O)CC[N@H+]([C@H](CN)C(=O)[O-])C1 301039761 345031866 /nfs/dbraw/zinc/03/18/66/345031866.db2.gz VSQQOTPSOXLQGH-SVRRBLITSA-N 0 1 188.227 -1.145 10 0 AAAEMN CN(CCO)[C@@H]1CCC(=O)NC1=O 306150992 345040090 /nfs/dbraw/zinc/04/00/90/345040090.db2.gz CVIIFVBMJLJONA-ZCFIWIBFSA-N 0 1 186.211 -1.284 10 0 AAAEMN CN(CCO)[C@H]1CCC(=O)NC1=O 306150989 345040242 /nfs/dbraw/zinc/04/02/42/345040242.db2.gz CVIIFVBMJLJONA-LURJTMIESA-N 0 1 186.211 -1.284 10 0 AAAEMN O=C1NCC[C@@H]1[N@H+]1CC[C@H](O)C1 306164610 345055786 /nfs/dbraw/zinc/05/57/86/345055786.db2.gz AXAHYIHZQACUAU-BQBZGAKWSA-N 0 1 170.212 -1.059 10 0 AAAEMN O=C1NCC[C@@H]1N1CC[C@H](O)C1 306164610 345055788 /nfs/dbraw/zinc/05/57/88/345055788.db2.gz AXAHYIHZQACUAU-BQBZGAKWSA-N 0 1 170.212 -1.059 10 0 AAAEMN O=C1NCC[C@@H]1[N@H+]1CC[C@@H](O)C1 306164615 345055851 /nfs/dbraw/zinc/05/58/51/345055851.db2.gz AXAHYIHZQACUAU-RQJHMYQMSA-N 0 1 170.212 -1.059 10 0 AAAEMN O=C1NCC[C@@H]1N1CC[C@@H](O)C1 306164615 345055852 /nfs/dbraw/zinc/05/58/52/345055852.db2.gz AXAHYIHZQACUAU-RQJHMYQMSA-N 0 1 170.212 -1.059 10 0 AAAEMN O=C1NCC[C@H]1[N@H+]1CC[C@@H](O)C1 306164613 345055876 /nfs/dbraw/zinc/05/58/76/345055876.db2.gz AXAHYIHZQACUAU-RNFRBKRXSA-N 0 1 170.212 -1.059 10 0 AAAEMN O=C1NCC[C@H]1N1CC[C@@H](O)C1 306164613 345055878 /nfs/dbraw/zinc/05/58/78/345055878.db2.gz AXAHYIHZQACUAU-RNFRBKRXSA-N 0 1 170.212 -1.059 10 0 AAAEMN O=C1NCC[C@H]1[N@H+]1CC[C@H](O)C1 306164611 345056088 /nfs/dbraw/zinc/05/60/88/345056088.db2.gz AXAHYIHZQACUAU-NKWVEPMBSA-N 0 1 170.212 -1.059 10 0 AAAEMN O=C1NCC[C@H]1N1CC[C@H](O)C1 306164611 345056091 /nfs/dbraw/zinc/05/60/91/345056091.db2.gz AXAHYIHZQACUAU-NKWVEPMBSA-N 0 1 170.212 -1.059 10 0 AAAEMN NC(=O)CS(=O)(=O)C1CNC1 306177977 345068782 /nfs/dbraw/zinc/06/87/82/345068782.db2.gz PZXNUTJDZNNHGH-UHFFFAOYSA-N 0 1 178.213 -2.142 10 0 AAAEMN CNC(=O)[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O 306194379 345083832 /nfs/dbraw/zinc/08/38/32/345083832.db2.gz GGNKQBORJFBRFJ-ZXXMMSQZSA-N 0 1 190.199 -3.213 10 0 AAAEMN CNC(=O)[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O 306194376 345083862 /nfs/dbraw/zinc/08/38/62/345083862.db2.gz GGNKQBORJFBRFJ-ARQDHWQXSA-N 0 1 190.199 -3.213 10 0 AAAEMN CN1CC(N[C@@H]2CC(=O)NC2=O)C1 306206973 345096357 /nfs/dbraw/zinc/09/63/57/345096357.db2.gz IZAOQMLETPRFKR-ZCFIWIBFSA-N 0 1 183.211 -1.695 10 0 AAAEMN CN1CC(N[C@H]2CC(=O)NC2=O)C1 306206972 345096464 /nfs/dbraw/zinc/09/64/64/345096464.db2.gz IZAOQMLETPRFKR-LURJTMIESA-N 0 1 183.211 -1.695 10 0 AAAEMN Cn1ncc([C@@H](N)c2nnc[nH]2)n1 306208024 345096953 /nfs/dbraw/zinc/09/69/53/345096953.db2.gz ZUVLETBXQSSALM-RXMQYKEDSA-N 0 1 179.187 -1.019 10 0 AAAEMN Cn1ncc([C@H](N)c2nnc[nH]2)n1 306208025 345096964 /nfs/dbraw/zinc/09/69/64/345096964.db2.gz ZUVLETBXQSSALM-YFKPBYRVSA-N 0 1 179.187 -1.019 10 0 AAAEMN Cc1nnc(NC(=O)CC(N)=O)[nH]1 306209140 345098994 /nfs/dbraw/zinc/09/89/94/345098994.db2.gz IBVWXLSEWOPGSK-UHFFFAOYSA-N 0 1 183.171 -1.073 10 0 AAAEMN C[N@H+](CC(=O)[O-])[C@H]1COC[C@@H]1O 306224499 345117573 /nfs/dbraw/zinc/11/75/73/345117573.db2.gz DOJQHPYNOVDSCM-WDSKDSINSA-N 0 1 175.184 -1.238 10 0 AAAEMN C[N@@H+](CC(=O)[O-])[C@H]1COC[C@@H]1O 306224499 345117574 /nfs/dbraw/zinc/11/75/74/345117574.db2.gz DOJQHPYNOVDSCM-WDSKDSINSA-N 0 1 175.184 -1.238 10 0 AAAEMN C[N@H+](CC(=O)[O-])[C@@H]1COC[C@@H]1O 306224497 345117584 /nfs/dbraw/zinc/11/75/84/345117584.db2.gz DOJQHPYNOVDSCM-RITPCOANSA-N 0 1 175.184 -1.238 10 0 AAAEMN C[N@@H+](CC(=O)[O-])[C@@H]1COC[C@@H]1O 306224497 345117585 /nfs/dbraw/zinc/11/75/85/345117585.db2.gz DOJQHPYNOVDSCM-RITPCOANSA-N 0 1 175.184 -1.238 10 0 AAAEMN C[N@H+](CC(=O)[O-])[C@H]1COC[C@H]1O 306224491 345117748 /nfs/dbraw/zinc/11/77/48/345117748.db2.gz DOJQHPYNOVDSCM-NTSWFWBYSA-N 0 1 175.184 -1.238 10 0 AAAEMN C[N@@H+](CC(=O)[O-])[C@H]1COC[C@H]1O 306224491 345117750 /nfs/dbraw/zinc/11/77/50/345117750.db2.gz DOJQHPYNOVDSCM-NTSWFWBYSA-N 0 1 175.184 -1.238 10 0 AAAEMN CCN1CC[C@@H](NS(N)(=O)=O)C1 306229159 345122397 /nfs/dbraw/zinc/12/23/97/345122397.db2.gz HYUDDKQMAAMJJB-ZCFIWIBFSA-N 0 1 193.272 -1.126 10 0 AAAEMN CCN1CC[C@H](NS(N)(=O)=O)C1 306229157 345122515 /nfs/dbraw/zinc/12/25/15/345122515.db2.gz HYUDDKQMAAMJJB-LURJTMIESA-N 0 1 193.272 -1.126 10 0 AAAEMN Cn1cnnc1[C@@](C)(N)CO 306244808 345136690 /nfs/dbraw/zinc/13/66/90/345136690.db2.gz PYLHPHUYHBZPHY-LURJTMIESA-N 0 1 156.189 -1.019 10 0 AAAEMN Cn1cnnc1[C@](C)(N)CO 306244810 345136738 /nfs/dbraw/zinc/13/67/38/345136738.db2.gz PYLHPHUYHBZPHY-ZCFIWIBFSA-N 0 1 156.189 -1.019 10 0 AAAEMN O=C(N[C@@H]1COC[C@H]1O)c1ncn[nH]1 306246634 345138667 /nfs/dbraw/zinc/13/86/67/345138667.db2.gz DLBAUUSFCQQCOV-RFZPGFLSSA-N 0 1 198.182 -1.706 10 0 AAAEMN O=C(N[C@@H]1COC[C@H]1O)c1nc[nH]n1 306246634 345138669 /nfs/dbraw/zinc/13/86/69/345138669.db2.gz DLBAUUSFCQQCOV-RFZPGFLSSA-N 0 1 198.182 -1.706 10 0 AAAEMN CNC(=O)CN1C[C@H](O)C[C@H]1CO 306247084 345138840 /nfs/dbraw/zinc/13/88/40/345138840.db2.gz VUYVHBHUFARLDO-NKWVEPMBSA-N 0 1 188.227 -1.840 10 0 AAAEMN CO[N-]C(=O)C[N@H+]1C[C@H](O)[C@H](O)C1 306247712 345139195 /nfs/dbraw/zinc/13/91/95/345139195.db2.gz WDYOYBWGXUIRQE-OLQVQODUSA-N 0 1 190.199 -2.299 10 0 AAAEMN NCC(=O)NN1CCCCC1=O 306261282 345151702 /nfs/dbraw/zinc/15/17/02/345151702.db2.gz LDCAXGYPXYITER-UHFFFAOYSA-N 0 1 171.200 -1.011 10 0 AAAEMN CO[C@H]1COCC[C@]1(N)C(N)=O 306274918 345162856 /nfs/dbraw/zinc/16/28/56/345162856.db2.gz KLMBDWMDMQQCDN-CAHLUQPWSA-N 0 1 174.200 -1.396 10 0 AAAEMN CO[C@@H]1COCC[C@@]1(N)C(N)=O 306274923 345162883 /nfs/dbraw/zinc/16/28/83/345162883.db2.gz KLMBDWMDMQQCDN-VDTYLAMSSA-N 0 1 174.200 -1.396 10 0 AAAEMN CO[C@@H]1COCC[C@]1(N)C(N)=O 306274922 345162913 /nfs/dbraw/zinc/16/29/13/345162913.db2.gz KLMBDWMDMQQCDN-IYSWYEEDSA-N 0 1 174.200 -1.396 10 0 AAAEMN CO[C@H]1COCC[C@@]1(N)C(N)=O 306274920 345162926 /nfs/dbraw/zinc/16/29/26/345162926.db2.gz KLMBDWMDMQQCDN-FSPLSTOPSA-N 0 1 174.200 -1.396 10 0 AAAEMN C[C@@H]1CN(C)C[C@@H]1NS(N)(=O)=O 306280230 345165515 /nfs/dbraw/zinc/16/55/15/345165515.db2.gz HZSHUUIVKQPFKN-RITPCOANSA-N 0 1 193.272 -1.270 10 0 AAAEMN Cn1cc([C@@H](N)c2c[nH]nn2)nn1 306279848 345165518 /nfs/dbraw/zinc/16/55/18/345165518.db2.gz ZKYXIDIMJZMVLU-LURJTMIESA-N 0 1 179.187 -1.019 10 0 AAAEMN C[C@H]1CN(C)C[C@H]1NS(N)(=O)=O 306280225 345165550 /nfs/dbraw/zinc/16/55/50/345165550.db2.gz HZSHUUIVKQPFKN-NTSWFWBYSA-N 0 1 193.272 -1.270 10 0 AAAEMN C[C@H]1CN(C)C[C@@H]1NS(N)(=O)=O 306280232 345165835 /nfs/dbraw/zinc/16/58/35/345165835.db2.gz HZSHUUIVKQPFKN-WDSKDSINSA-N 0 1 193.272 -1.270 10 0 AAAEMN Cn1ncnc1[C@@H](N)c1c[nH]nn1 306302467 345182208 /nfs/dbraw/zinc/18/22/08/345182208.db2.gz ANBDBTTZLSBMNB-YFKPBYRVSA-N 0 1 179.187 -1.019 10 0 AAAEMN Cn1ncnc1[C@H](N)c1c[nH]nn1 306302466 345182267 /nfs/dbraw/zinc/18/22/67/345182267.db2.gz ANBDBTTZLSBMNB-RXMQYKEDSA-N 0 1 179.187 -1.019 10 0 AAAEMN CN1CC[C@@]2(C1)NCC(=O)NC2=O 306334629 345210509 /nfs/dbraw/zinc/21/05/09/345210509.db2.gz RULJPBUXZTVLOY-QMMMGPOBSA-N 0 1 183.211 -1.693 10 0 AAAEMN CN1CC[C@]2(C1)NCC(=O)NC2=O 306334627 345210536 /nfs/dbraw/zinc/21/05/36/345210536.db2.gz RULJPBUXZTVLOY-MRVPVSSYSA-N 0 1 183.211 -1.693 10 0 AAAEMN O[C@@H]1COC[C@@H]1N[C@@H]1COC[C@@H]1O 306340767 345215296 /nfs/dbraw/zinc/21/52/96/345215296.db2.gz ZAWPPPWBQLMLFP-SOSBWXJGSA-N 0 1 189.211 -1.905 10 0 AAAEMN O[C@@H]1COC[C@@H]1N[C@H]1COC[C@@H]1O 306340765 345215584 /nfs/dbraw/zinc/21/55/84/345215584.db2.gz ZAWPPPWBQLMLFP-DKXJUACHSA-N 0 1 189.211 -1.905 10 0 AAAEMN Cn1ncnc1[C@H](N)c1nnc[nH]1 306360751 345231169 /nfs/dbraw/zinc/23/11/69/345231169.db2.gz NFHFUQSVFULIKS-SCSAIBSYSA-N 0 1 179.187 -1.019 10 0 AAAEMN Cn1ncnc1[C@@H](N)c1nnc[nH]1 306360750 345231508 /nfs/dbraw/zinc/23/15/08/345231508.db2.gz NFHFUQSVFULIKS-BYPYZUCNSA-N 0 1 179.187 -1.019 10 0 AAAEMN NC(=O)[C@H](N)Cc1csnn1 306363369 345232977 /nfs/dbraw/zinc/23/29/77/345232977.db2.gz XTONMKKZOWZYIS-SCSAIBSYSA-N 0 1 172.213 -1.107 10 0 AAAEMN NC(=O)[C@@H](N)Cc1csnn1 306363368 345233187 /nfs/dbraw/zinc/23/31/87/345233187.db2.gz XTONMKKZOWZYIS-BYPYZUCNSA-N 0 1 172.213 -1.107 10 0 AAAEMN O=C1CNC(=O)N1Cc1c[nH]nn1 306373239 345240951 /nfs/dbraw/zinc/24/09/51/345240951.db2.gz JZTSUWXWZJMMFI-UHFFFAOYSA-N 0 1 181.155 -1.144 10 0 AAAEMN CNC(N)=NOCC(N)=O 306374977 345241936 /nfs/dbraw/zinc/24/19/36/345241936.db2.gz RUHPRNRRHDZMGK-UHFFFAOYSA-N 0 1 146.150 -1.853 10 0 AAAEMN NNCc1nnc[nH]1 306396345 345258270 /nfs/dbraw/zinc/25/82/70/345258270.db2.gz HSEGKEJRQMPTOO-UHFFFAOYSA-N 0 1 113.124 -1.232 10 0 AAAEMN N[C@@H]1CN(C2COCCOC2)C1=O 306397271 345258633 /nfs/dbraw/zinc/25/86/33/345258633.db2.gz VGELCLGDBFXOQO-SSDOTTSWSA-N 0 1 186.211 -1.429 10 0 AAAEMN N[C@H]1CN(C2COCCOC2)C1=O 306397273 345258728 /nfs/dbraw/zinc/25/87/28/345258728.db2.gz VGELCLGDBFXOQO-ZETCQYMHSA-N 0 1 186.211 -1.429 10 0 AAAEMN C[C@H]1NC2(CNC2)C(=O)NC1=O 306398624 345259551 /nfs/dbraw/zinc/25/95/51/345259551.db2.gz ZMJHYPAWXRGHPY-SCSAIBSYSA-N 0 1 169.184 -2.037 10 0 AAAEMN C[C@@H]1NC2(CNC2)C(=O)NC1=O 306398623 345259710 /nfs/dbraw/zinc/25/97/10/345259710.db2.gz ZMJHYPAWXRGHPY-BYPYZUCNSA-N 0 1 169.184 -2.037 10 0 AAAEMN O=C1CNC2(CNC2)C(=O)N1 306437047 345297534 /nfs/dbraw/zinc/29/75/34/345297534.db2.gz DTRXJIBGRWSXIU-UHFFFAOYSA-N 0 1 155.157 -2.426 10 0 AAAEMN O[C@@H]1COC[C@H]1N[C@H]1COC[C@@H]1O 306450330 345310654 /nfs/dbraw/zinc/31/06/54/345310654.db2.gz ZAWPPPWBQLMLFP-KVFPUHGPSA-N 0 1 189.211 -1.905 10 0 AAAEMN O[C@@H]1COC[C@H]1N[C@@H]1COC[C@@H]1O 306450332 345310767 /nfs/dbraw/zinc/31/07/67/345310767.db2.gz ZAWPPPWBQLMLFP-XUTVFYLZSA-N 0 1 189.211 -1.905 10 0 AAAEMN O[C@@H]1COC[C@H]1N[C@@H]1COC[C@H]1O 306450331 345310812 /nfs/dbraw/zinc/31/08/12/345310812.db2.gz ZAWPPPWBQLMLFP-WCTZXXKLSA-N 0 1 189.211 -1.905 10 0 AAAEMN Cn1ncc(C2(O)CNC2)n1 306460533 345319684 /nfs/dbraw/zinc/31/96/84/345319684.db2.gz CJOXCXCORKGGKQ-UHFFFAOYSA-N 0 1 154.173 -1.394 10 0 AAAEMN CNC(=O)CNC1CN(C)C1 306461077 345320453 /nfs/dbraw/zinc/32/04/53/345320453.db2.gz CXAZGUQCVJNIQR-UHFFFAOYSA-N 0 1 157.217 -1.364 10 0 AAAEMN Cn1cc(C2(O)CNC2)nn1 306468504 345330684 /nfs/dbraw/zinc/33/06/84/345330684.db2.gz SLZOTGSNUNMIGW-UHFFFAOYSA-N 0 1 154.173 -1.394 10 0 AAAEMN Nc1n[nH]c(N2C[C@@H](CO)[C@@H](O)C2)n1 306470013 345332916 /nfs/dbraw/zinc/33/29/16/345332916.db2.gz QAGZFCHEISFDTG-WHFBIAKZSA-N 0 1 199.214 -1.824 10 0 AAAEMN Nc1n[nH]c(N2C[C@@H](O)[C@@H](CO)C2)n1 306470011 345332955 /nfs/dbraw/zinc/33/29/55/345332955.db2.gz QAGZFCHEISFDTG-RFZPGFLSSA-N 0 1 199.214 -1.824 10 0 AAAEMN C[C@@H](N[C@H]1CC(=O)N(C)C1)C(N)=O 306480054 345347266 /nfs/dbraw/zinc/34/72/66/345347266.db2.gz MSZSXJIPZMQQFC-RITPCOANSA-N 0 1 185.227 -1.320 10 0 AAAEMN C[C@@H](N[C@@H]1CC(=O)N(C)C1)C(N)=O 306480051 345347229 /nfs/dbraw/zinc/34/72/29/345347229.db2.gz MSZSXJIPZMQQFC-PHDIDXHHSA-N 0 1 185.227 -1.320 10 0 AAAEMN C[C@H](N[C@H]1CC(=O)N(C)C1)C(N)=O 306480056 345347316 /nfs/dbraw/zinc/34/73/16/345347316.db2.gz MSZSXJIPZMQQFC-WDSKDSINSA-N 0 1 185.227 -1.320 10 0 AAAEMN C[C@H](N[C@@H]1CC(=O)N(C)C1)C(N)=O 306480049 345347441 /nfs/dbraw/zinc/34/74/41/345347441.db2.gz MSZSXJIPZMQQFC-NTSWFWBYSA-N 0 1 185.227 -1.320 10 0 AAAEMN Cn1ncc([C@H](N)c2c[nH]nn2)n1 306483884 345352754 /nfs/dbraw/zinc/35/27/54/345352754.db2.gz FMBQBYACZKQDMI-ZCFIWIBFSA-N 0 1 179.187 -1.019 10 0 AAAEMN CNc1nc(N)nc(CN)n1 306484170 345352898 /nfs/dbraw/zinc/35/28/98/345352898.db2.gz NDCGJZJXPJYKGV-UHFFFAOYSA-N 0 1 154.177 -1.046 10 0 AAAEMN Cn1ncc([C@@H](N)c2c[nH]nn2)n1 306483882 345352917 /nfs/dbraw/zinc/35/29/17/345352917.db2.gz FMBQBYACZKQDMI-LURJTMIESA-N 0 1 179.187 -1.019 10 0 AAAEMN NC(=O)CNC(=O)[C@H]1C[C@H](F)CN1 306495358 345369032 /nfs/dbraw/zinc/36/90/32/345369032.db2.gz QCKFNIBUQWEYEM-CRCLSJGQSA-N 0 1 189.190 -1.712 10 0 AAAEMN NCC(=O)N[C@H]1CC[S@](=O)C1 306526628 345398250 /nfs/dbraw/zinc/39/82/50/345398250.db2.gz VGRQGRYWTWXTDY-DYEAUMGKSA-N 0 1 176.241 -1.418 10 0 AAAEMN NCC(=O)N[C@@H]1CC[S@](=O)C1 306526629 345398272 /nfs/dbraw/zinc/39/82/72/345398272.db2.gz VGRQGRYWTWXTDY-GCXOYZPQSA-N 0 1 176.241 -1.418 10 0 AAAEMN NCC(=O)N[C@@H]1CC[S@@](=O)C1 306526627 345398381 /nfs/dbraw/zinc/39/83/81/345398381.db2.gz VGRQGRYWTWXTDY-BLTYZCFWSA-N 0 1 176.241 -1.418 10 0 AAAEMN NCC(=O)N[C@H]1CC[S@@](=O)C1 306526630 345398511 /nfs/dbraw/zinc/39/85/11/345398511.db2.gz VGRQGRYWTWXTDY-ULHQUTTKSA-N 0 1 176.241 -1.418 10 0 AAAEMN O=C([C@@H]1CNCCO1)N1CCCN1 306537447 345410373 /nfs/dbraw/zinc/41/03/73/345410373.db2.gz LGYWIURHFNZAGY-ZETCQYMHSA-N 0 1 185.227 -1.288 10 0 AAAEMN O=C([C@H]1CNCCO1)N1CCCN1 306537445 345410669 /nfs/dbraw/zinc/41/06/69/345410669.db2.gz LGYWIURHFNZAGY-SSDOTTSWSA-N 0 1 185.227 -1.288 10 0 AAAEMN Cc1n[nH]c(C(=O)N2CC(O)C2)n1 306545393 345419883 /nfs/dbraw/zinc/41/98/83/345419883.db2.gz AVAYUHLODQTONQ-UHFFFAOYSA-N 0 1 182.183 -1.070 10 0 AAAEMN CNC(=O)NCCN1C[C@H](N)C1=O 306549763 345424543 /nfs/dbraw/zinc/42/45/43/345424543.db2.gz CFBKLJBDVRLOIC-YFKPBYRVSA-N 0 1 186.215 -1.915 10 0 AAAEMN CNC(=O)NCCN1C[C@@H](N)C1=O 306549762 345424739 /nfs/dbraw/zinc/42/47/39/345424739.db2.gz CFBKLJBDVRLOIC-RXMQYKEDSA-N 0 1 186.215 -1.915 10 0 AAAEMN CC1(C)NC2(CNC2)C(=O)NC1=O 306565268 345441871 /nfs/dbraw/zinc/44/18/71/345441871.db2.gz XTIFGPKLSJVUSW-UHFFFAOYSA-N 0 1 183.211 -1.647 10 0 AAAEMN CN1CC(CN2CNCC2=O)C1 306569992 345447167 /nfs/dbraw/zinc/44/71/67/345447167.db2.gz XQPFJXGQKVNDOW-UHFFFAOYSA-N 0 1 169.228 -1.063 10 0 AAAEMN CCN1C[C@H](O)C[C@H]1C(N)=O 306577243 345454735 /nfs/dbraw/zinc/45/47/35/345454735.db2.gz UVZRMKVRIPDVEV-RITPCOANSA-N 0 1 158.201 -1.073 10 0 AAAEMN CCN1C[C@@H](O)C[C@H]1C(N)=O 306577244 345454859 /nfs/dbraw/zinc/45/48/59/345454859.db2.gz UVZRMKVRIPDVEV-WDSKDSINSA-N 0 1 158.201 -1.073 10 0 AAAEMN CCN1C[C@H](O)C[C@@H]1C(N)=O 306577242 345454880 /nfs/dbraw/zinc/45/48/80/345454880.db2.gz UVZRMKVRIPDVEV-PHDIDXHHSA-N 0 1 158.201 -1.073 10 0 AAAEMN C[C@H](O)NC[C@@H]([NH3+])C(=O)[O-] 306579535 345456948 /nfs/dbraw/zinc/45/69/48/345456948.db2.gz MZOYWCWQZKTLSN-IUYQGCFVSA-N 0 1 148.162 -1.674 10 0 AAAEMN CNC(=O)C(=O)NCc1c[nH]nn1 306586148 345463049 /nfs/dbraw/zinc/46/30/49/345463049.db2.gz REFMOLVNGWBYRS-UHFFFAOYSA-N 0 1 183.171 -1.833 10 0 AAAEMN C[C@H](O)C(=O)N1CCNC1 306588143 345465083 /nfs/dbraw/zinc/46/50/83/345465083.db2.gz VMHUFFJFRZVRGJ-YFKPBYRVSA-N 0 1 144.174 -1.244 10 0 AAAEMN C[C@@H](O)C(=O)N1CCNC1 306588142 345465164 /nfs/dbraw/zinc/46/51/64/345465164.db2.gz VMHUFFJFRZVRGJ-RXMQYKEDSA-N 0 1 144.174 -1.244 10 0 AAAEMN O=C([C@H]1COCCO1)N1CCNC1 306589218 345466353 /nfs/dbraw/zinc/46/63/53/345466353.db2.gz WWBPJEZUCIKZFQ-SSDOTTSWSA-N 0 1 186.211 -1.209 10 0 AAAEMN Cn1ncc([C@H](N)CO)n1 306594555 345471352 /nfs/dbraw/zinc/47/13/52/345471352.db2.gz SKKQOIQPHKNZGQ-SCSAIBSYSA-N 0 1 142.162 -1.193 10 0 AAAEMN Cn1ncc([C@@H](N)CO)n1 306594552 345471469 /nfs/dbraw/zinc/47/14/69/345471469.db2.gz SKKQOIQPHKNZGQ-BYPYZUCNSA-N 0 1 142.162 -1.193 10 0 AAAEMN C[C@@H]1CN(C(=O)CN)CC[S@]1=O 306599376 345475599 /nfs/dbraw/zinc/47/55/99/345475599.db2.gz YKJZSPQULVKWOG-SREIQFSDSA-N 0 1 190.268 -1.076 10 0 AAAEMN C[C@H]1CN(C(=O)CN)CC[S@]1=O 306599378 345475641 /nfs/dbraw/zinc/47/56/41/345475641.db2.gz YKJZSPQULVKWOG-PWCHPLFNSA-N 0 1 190.268 -1.076 10 0 AAAEMN C[C@H]1CN(C(=O)CN)CC[S@@]1=O 306599377 345476012 /nfs/dbraw/zinc/47/60/12/345476012.db2.gz YKJZSPQULVKWOG-QTTZVWFDSA-N 0 1 190.268 -1.076 10 0 AAAEMN C[C@@H]1CN(C(=O)CN)CC[S@@]1=O 306599379 345476025 /nfs/dbraw/zinc/47/60/25/345476025.db2.gz YKJZSPQULVKWOG-INWYIAFRSA-N 0 1 190.268 -1.076 10 0 AAAEMN Nc1n[nH]c(N[C@]2(CO)CCOC2)n1 306620735 345493376 /nfs/dbraw/zinc/49/33/76/345493376.db2.gz XSQAOGIWFWHHDA-ZETCQYMHSA-N 0 1 199.214 -1.050 10 0 AAAEMN Nc1n[nH]c(N[C@@]2(CO)CCOC2)n1 306620734 345493447 /nfs/dbraw/zinc/49/34/47/345493447.db2.gz XSQAOGIWFWHHDA-SSDOTTSWSA-N 0 1 199.214 -1.050 10 0 AAAEMN C[NH+]1CC(CN2CC[NH2+]CC2=O)C1 306646943 345515658 /nfs/dbraw/zinc/51/56/58/345515658.db2.gz AYIODYYPRBNNOE-UHFFFAOYSA-N 0 1 183.255 -1.020 10 0 AAAEMN C[S@](=O)N1CC[NH2+]C[C@@H]1C(=O)[O-] 306656880 345522567 /nfs/dbraw/zinc/52/25/67/345522567.db2.gz JKAQOJBKWDHWMM-KQDJYFMNSA-N 0 1 192.240 -1.362 10 0 AAAEMN C[S@](=O)N1CC[NH2+]C[C@H]1C(=O)[O-] 306656881 345522605 /nfs/dbraw/zinc/52/26/05/345522605.db2.gz JKAQOJBKWDHWMM-UJOLQPBBSA-N 0 1 192.240 -1.362 10 0 AAAEMN C[S@@](=O)N1CC[NH2+]C[C@H]1C(=O)[O-] 306656879 345522683 /nfs/dbraw/zinc/52/26/83/345522683.db2.gz JKAQOJBKWDHWMM-IXIIUGLYSA-N 0 1 192.240 -1.362 10 0 AAAEMN C[S@@](=O)N1CC[NH2+]C[C@@H]1C(=O)[O-] 306656878 345522810 /nfs/dbraw/zinc/52/28/10/345522810.db2.gz JKAQOJBKWDHWMM-DAZVOFDJSA-N 0 1 192.240 -1.362 10 0 AAAEMN O=C(N[C@@H]1C[C@@H]1CO)c1cnn[nH]1 306657949 345523216 /nfs/dbraw/zinc/52/32/16/345523216.db2.gz KIJNLSQTZQAGHU-RFZPGFLSSA-N 0 1 182.183 -1.085 10 0 AAAEMN O=C(N[C@H]1C[C@@H]1CO)c1cnn[nH]1 306657950 345523255 /nfs/dbraw/zinc/52/32/55/345523255.db2.gz KIJNLSQTZQAGHU-UHNVWZDZSA-N 0 1 182.183 -1.085 10 0 AAAEMN O=C(N[C@@H]1C[C@H]1CO)c1cnn[nH]1 306657948 345523341 /nfs/dbraw/zinc/52/33/41/345523341.db2.gz KIJNLSQTZQAGHU-CRCLSJGQSA-N 0 1 182.183 -1.085 10 0 AAAEMN O=C(N[C@H]1C[C@H]1CO)c1cnn[nH]1 306657951 345523446 /nfs/dbraw/zinc/52/34/46/345523446.db2.gz KIJNLSQTZQAGHU-WHFBIAKZSA-N 0 1 182.183 -1.085 10 0 AAAEMN CNC(=O)[C@@H]1N[C@@H](CO)[C@H](O)[C@@H]1O 306668869 345531241 /nfs/dbraw/zinc/53/12/41/345531241.db2.gz GGNKQBORJFBRFJ-BGPJRJDNSA-N 0 1 190.199 -3.213 10 0 AAAEMN Nc1nc(N)nc([C@@H]2CNCCO2)n1 306678536 345540555 /nfs/dbraw/zinc/54/05/55/345540555.db2.gz BLWSZUOWMLKTNV-BYPYZUCNSA-N 0 1 196.214 -1.303 10 0 AAAEMN Nc1nc(N)nc([C@H]2CNCCO2)n1 306678537 345540578 /nfs/dbraw/zinc/54/05/78/345540578.db2.gz BLWSZUOWMLKTNV-SCSAIBSYSA-N 0 1 196.214 -1.303 10 0 AAAEMN C[C@H]1[C@@H](C)NCCN1S(N)(=O)=O 306688647 345548068 /nfs/dbraw/zinc/54/80/68/345548068.db2.gz NBYZCBRUSYDZHR-RITPCOANSA-N 0 1 193.272 -1.128 10 0 AAAEMN C[C@H]1NCCN(S(N)(=O)=O)[C@@H]1C 306688646 345548295 /nfs/dbraw/zinc/54/82/95/345548295.db2.gz NBYZCBRUSYDZHR-PHDIDXHHSA-N 0 1 193.272 -1.128 10 0 AAAEMN C[C@@H]1NCCN(S(N)(=O)=O)[C@H]1C 306688648 345548342 /nfs/dbraw/zinc/54/83/42/345548342.db2.gz NBYZCBRUSYDZHR-WDSKDSINSA-N 0 1 193.272 -1.128 10 0 AAAEMN C[C@@H]1NCCN(S(N)(=O)=O)[C@@H]1C 306688645 345548397 /nfs/dbraw/zinc/54/83/97/345548397.db2.gz NBYZCBRUSYDZHR-NTSWFWBYSA-N 0 1 193.272 -1.128 10 0 AAAEMN NC(=O)C1CN(c2nc(N)n[nH]2)C1 306741537 345586131 /nfs/dbraw/zinc/58/61/31/345586131.db2.gz DPANIBSKTUTRHF-UHFFFAOYSA-N 0 1 182.187 -1.692 10 0 AAAEMN Cn1ncc(CN2C[C@H](N)C2=O)n1 306743210 345587244 /nfs/dbraw/zinc/58/72/44/345587244.db2.gz GWRYWZHXXZOTKK-LURJTMIESA-N 0 1 181.199 -1.515 10 0 AAAEMN Cn1ncc(CN2C[C@@H](N)C2=O)n1 306743212 345587617 /nfs/dbraw/zinc/58/76/17/345587617.db2.gz GWRYWZHXXZOTKK-ZCFIWIBFSA-N 0 1 181.199 -1.515 10 0 AAAEMN CC(=O)N1CC(O)(c2c[nH]nn2)C1 306747549 345589602 /nfs/dbraw/zinc/58/96/02/345589602.db2.gz DTTNKPGRAGTRHA-UHFFFAOYSA-N 0 1 182.183 -1.146 10 0 AAAEMN O=C([O-])C[N@@H+]1CCNC[C@@H](O)C1 306767305 345601699 /nfs/dbraw/zinc/60/16/99/345601699.db2.gz XXKLWTAKHUUEBG-ZCFIWIBFSA-N 0 1 174.200 -1.663 10 0 AAAEMN O=C([O-])CN1CC[NH2+]C[C@@H](O)C1 306767305 345601702 /nfs/dbraw/zinc/60/17/02/345601702.db2.gz XXKLWTAKHUUEBG-ZCFIWIBFSA-N 0 1 174.200 -1.663 10 0 AAAEMN O=C([O-])C[N@@H+]1CCNC[C@H](O)C1 306767304 345601838 /nfs/dbraw/zinc/60/18/38/345601838.db2.gz XXKLWTAKHUUEBG-LURJTMIESA-N 0 1 174.200 -1.663 10 0 AAAEMN O=C([O-])CN1CC[NH2+]C[C@H](O)C1 306767304 345601842 /nfs/dbraw/zinc/60/18/42/345601842.db2.gz XXKLWTAKHUUEBG-LURJTMIESA-N 0 1 174.200 -1.663 10 0 AAAEMN NC(=O)CON=C1NCCCN1 306784146 345612124 /nfs/dbraw/zinc/61/21/24/345612124.db2.gz LYAMQLKSAZAZEX-UHFFFAOYSA-N 0 1 172.188 -1.658 10 0 AAAEMN CN1CC(N[C@@H]2CC(=O)N(C)C2=O)C1 306810768 345629836 /nfs/dbraw/zinc/62/98/36/345629836.db2.gz VDXNFIAPJRLEPH-SSDOTTSWSA-N 0 1 197.238 -1.353 10 0 AAAEMN Cn1ncc(C(=O)N2CCNC2)n1 306835955 345647687 /nfs/dbraw/zinc/64/76/87/345647687.db2.gz SGUXICXCBZIVGY-UHFFFAOYSA-N 0 1 181.199 -1.182 10 0 AAAEMN N[C@@H]1CN(C[C@@H]2CNC(=O)C2)C1=O 306841955 345650971 /nfs/dbraw/zinc/65/09/71/345650971.db2.gz BYTAJHCAGNKFHX-NTSWFWBYSA-N 0 1 183.211 -1.708 10 0 AAAEMN N[C@H]1CN(C[C@H]2CNC(=O)C2)C1=O 306841957 345651092 /nfs/dbraw/zinc/65/10/92/345651092.db2.gz BYTAJHCAGNKFHX-RITPCOANSA-N 0 1 183.211 -1.708 10 0 AAAEMN N[C@@H]1CN(C[C@H]2CNC(=O)C2)C1=O 306841956 345651296 /nfs/dbraw/zinc/65/12/96/345651296.db2.gz BYTAJHCAGNKFHX-PHDIDXHHSA-N 0 1 183.211 -1.708 10 0 AAAEMN N[C@H]1CN(C[C@@H]2CNC(=O)C2)C1=O 306841958 345651309 /nfs/dbraw/zinc/65/13/09/345651309.db2.gz BYTAJHCAGNKFHX-WDSKDSINSA-N 0 1 183.211 -1.708 10 0 AAAEMN Cn1ncnc1CN1C[C@@H](N)C1=O 306843687 345652475 /nfs/dbraw/zinc/65/24/75/345652475.db2.gz GPGGHLRWFKLUGD-RXMQYKEDSA-N 0 1 181.199 -1.515 10 0 AAAEMN Cn1ncnc1CN1C[C@H](N)C1=O 306843688 345652491 /nfs/dbraw/zinc/65/24/91/345652491.db2.gz GPGGHLRWFKLUGD-YFKPBYRVSA-N 0 1 181.199 -1.515 10 0 AAAEMN N[C@H](CO)CNc1ncc[nH]c1=O 306860114 345663424 /nfs/dbraw/zinc/66/34/24/345663424.db2.gz DLGIAXDETCYXIJ-YFKPBYRVSA-N 0 1 184.199 -1.086 10 0 AAAEMN N[C@@H](CO)CNc1ncc[nH]c1=O 306860113 345663458 /nfs/dbraw/zinc/66/34/58/345663458.db2.gz DLGIAXDETCYXIJ-RXMQYKEDSA-N 0 1 184.199 -1.086 10 0 AAAEMN Cn1nnc([C@H](N)c2nnc[nH]2)n1 306874451 345672405 /nfs/dbraw/zinc/67/24/05/345672405.db2.gz ZYUYDYBHVABVOY-GSVOUGTGSA-N 0 1 180.175 -1.624 10 0 AAAEMN Cn1nnc([C@@H](N)c2nnc[nH]2)n1 306874452 345672645 /nfs/dbraw/zinc/67/26/45/345672645.db2.gz ZYUYDYBHVABVOY-VKHMYHEASA-N 0 1 180.175 -1.624 10 0 AAAEMN Cn1cc(CN2C[C@@H](N)C2=O)nn1 306880983 345677553 /nfs/dbraw/zinc/67/75/53/345677553.db2.gz LFMPNRFDJIBQOD-ZCFIWIBFSA-N 0 1 181.199 -1.515 10 0 AAAEMN Cn1cc(CN2C[C@H](N)C2=O)nn1 306880982 345677899 /nfs/dbraw/zinc/67/78/99/345677899.db2.gz LFMPNRFDJIBQOD-LURJTMIESA-N 0 1 181.199 -1.515 10 0 AAAEMN CNC(=O)[C@H]1N[C@@H](CO)[C@H](O)[C@H]1O 306901270 345691224 /nfs/dbraw/zinc/69/12/24/345691224.db2.gz GGNKQBORJFBRFJ-BXKVDMCESA-N 0 1 190.199 -3.213 10 0 AAAEMN CC[S@](=O)N1CCNC[C@@H](O)C1 306935282 345706851 /nfs/dbraw/zinc/70/68/51/345706851.db2.gz GZYKEKIFRCYMBQ-KRTXAFLBSA-N 0 1 192.284 -1.064 10 0 AAAEMN CC[S@](=O)N1CCNC[C@H](O)C1 306935284 345706688 /nfs/dbraw/zinc/70/66/88/345706688.db2.gz GZYKEKIFRCYMBQ-MADCSZMMSA-N 0 1 192.284 -1.064 10 0 AAAEMN CC[S@@](=O)N1CCNC[C@@H](O)C1 306935278 345706957 /nfs/dbraw/zinc/70/69/57/345706957.db2.gz GZYKEKIFRCYMBQ-JMCQJSRRSA-N 0 1 192.284 -1.064 10 0 AAAEMN CC[S@@](=O)N1CCNC[C@H](O)C1 306935280 345706964 /nfs/dbraw/zinc/70/69/64/345706964.db2.gz GZYKEKIFRCYMBQ-JVXZTZIISA-N 0 1 192.284 -1.064 10 0 AAAEMN C[C@H](O)[C@H](C)N1C[C@H](N)C1=O 306937582 345707817 /nfs/dbraw/zinc/70/78/17/345707817.db2.gz GAKNMGBHOQIQHR-ZLUOBGJFSA-N 0 1 158.201 -1.075 10 0 AAAEMN C[C@H](O)[C@@H](C)N1C[C@H](N)C1=O 306937571 345707856 /nfs/dbraw/zinc/70/78/56/345707856.db2.gz GAKNMGBHOQIQHR-SRQIZXRXSA-N 0 1 158.201 -1.075 10 0 AAAEMN C[C@H](O)[C@H](C)N1C[C@@H](N)C1=O 306937552 345707922 /nfs/dbraw/zinc/70/79/22/345707922.db2.gz GAKNMGBHOQIQHR-HCWXCVPCSA-N 0 1 158.201 -1.075 10 0 AAAEMN C[C@H](O)[C@@H](C)N1C[C@@H](N)C1=O 306937562 345708107 /nfs/dbraw/zinc/70/81/07/345708107.db2.gz GAKNMGBHOQIQHR-NGJCXOISSA-N 0 1 158.201 -1.075 10 0 AAAEMN Nc1n[nH]c(N2CC(O)C2)n1 306957734 345718279 /nfs/dbraw/zinc/71/82/79/345718279.db2.gz UKBXBJQFYHCKRQ-UHFFFAOYSA-N 0 1 155.161 -1.432 10 0 AAAEMN CN1CC(Cn2nnnc2N)C1 306967315 345724271 /nfs/dbraw/zinc/72/42/71/345724271.db2.gz GJUGQKHJASUUSM-UHFFFAOYSA-N 0 1 168.204 -1.183 10 0 AAAEMN C[C@H](CN)[NH2+][C@H]1CO[N-]C1=O 306975955 345728798 /nfs/dbraw/zinc/72/87/98/345728798.db2.gz ACAUNRGGPCVTOJ-UHNVWZDZSA-N 0 1 159.189 -1.647 10 0 AAAEMN C[C@@H](CN)[NH2+][C@@H]1CO[N-]C1=O 306975931 345729081 /nfs/dbraw/zinc/72/90/81/345729081.db2.gz ACAUNRGGPCVTOJ-CRCLSJGQSA-N 0 1 159.189 -1.647 10 0 AAAEMN C[C@H](CN)[NH2+][C@@H]1CO[N-]C1=O 306975943 345729212 /nfs/dbraw/zinc/72/92/12/345729212.db2.gz ACAUNRGGPCVTOJ-RFZPGFLSSA-N 0 1 159.189 -1.647 10 0 AAAEMN C[C@@H](CN)[NH2+][C@H]1CO[N-]C1=O 306975970 345729230 /nfs/dbraw/zinc/72/92/30/345729230.db2.gz ACAUNRGGPCVTOJ-WHFBIAKZSA-N 0 1 159.189 -1.647 10 0 AAAEMN CNC(=O)CC(=O)Nc1c[nH]nn1 307010115 345749973 /nfs/dbraw/zinc/74/99/73/345749973.db2.gz JGNKTAFRRWFPBY-UHFFFAOYSA-N 0 1 183.171 -1.121 10 0 AAAEMN O=S(=O)(CCO)c1cn[nH]n1 307013843 345752727 /nfs/dbraw/zinc/75/27/27/345752727.db2.gz MFKWFYYNEMMJAZ-UHFFFAOYSA-N 0 1 177.185 -1.429 10 0 AAAEMN N[C@H]1CS(=O)(=O)C[C@H]1N1CCC1 307014253 345753072 /nfs/dbraw/zinc/75/30/72/345753072.db2.gz MPVVUMBBRYTFMF-NKWVEPMBSA-N 0 1 190.268 -1.184 10 0 AAAEMN N[C@@H]1CS(=O)(=O)C[C@H]1N1CCC1 307014254 345753138 /nfs/dbraw/zinc/75/31/38/345753138.db2.gz MPVVUMBBRYTFMF-RNFRBKRXSA-N 0 1 190.268 -1.184 10 0 AAAEMN N[C@H]1CS(=O)(=O)C[C@@H]1N1CCC1 307014252 345753309 /nfs/dbraw/zinc/75/33/09/345753309.db2.gz MPVVUMBBRYTFMF-BQBZGAKWSA-N 0 1 190.268 -1.184 10 0 AAAEMN N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCC1 307014255 345753445 /nfs/dbraw/zinc/75/34/45/345753445.db2.gz MPVVUMBBRYTFMF-RQJHMYQMSA-N 0 1 190.268 -1.184 10 0 AAAEMN NC(=O)C1C[NH+](CC(=O)[O-])C1 307016875 345755519 /nfs/dbraw/zinc/75/55/19/345755519.db2.gz VQBXFVBOIBLNKO-UHFFFAOYSA-N 0 1 158.157 -1.512 10 0 AAAEMN O=C1[N-]OC[C@@H]1[NH2+]C1COC1 307019519 345757429 /nfs/dbraw/zinc/75/74/29/345757429.db2.gz YHYUBIIXEUEMEE-YFKPBYRVSA-N 0 1 158.157 -1.595 10 0 AAAEMN O=C1[N-]OC[C@H]1[NH2+]C1COC1 307019517 345757619 /nfs/dbraw/zinc/75/76/19/345757619.db2.gz YHYUBIIXEUEMEE-RXMQYKEDSA-N 0 1 158.157 -1.595 10 0 AAAEMN Nc1nc(N)nc(C2(N)CC2)n1 307047719 345777482 /nfs/dbraw/zinc/77/74/82/345777482.db2.gz AUOCQFHDBPPWIX-UHFFFAOYSA-N 0 1 166.188 -1.016 10 0 AAAEMN C[C@@H](NC(N)=[NH2+])c1nc(=O)[n-][nH]1 307048555 345777842 /nfs/dbraw/zinc/77/78/42/345777842.db2.gz FZSPETUZPNLEJJ-UWTATZPHSA-N 0 1 170.176 -1.358 10 0 AAAEMN C[C@H](NC(N)=[NH2+])c1nc(=O)[n-][nH]1 307048549 345777910 /nfs/dbraw/zinc/77/79/10/345777910.db2.gz FZSPETUZPNLEJJ-REOHCLBHSA-N 0 1 170.176 -1.358 10 0 AAAEMN CNC(=O)C(C)(C)N1C[C@H](N)C1=O 307051297 345779111 /nfs/dbraw/zinc/77/91/11/345779111.db2.gz SISPHKLQIDHYAX-YFKPBYRVSA-N 0 1 185.227 -1.320 10 0 AAAEMN NC(=O)CN[C@H]1CCNC1=O 307051219 345779310 /nfs/dbraw/zinc/77/93/10/345779310.db2.gz IPTXQSLOKVDANN-BYPYZUCNSA-N 0 1 157.173 -2.050 10 0 AAAEMN NC(=O)CN[C@@H]1CCNC1=O 307051226 345779436 /nfs/dbraw/zinc/77/94/36/345779436.db2.gz IPTXQSLOKVDANN-SCSAIBSYSA-N 0 1 157.173 -2.050 10 0 AAAEMN CNC(=O)C(C)(C)N1C[C@@H](N)C1=O 307051296 345779440 /nfs/dbraw/zinc/77/94/40/345779440.db2.gz SISPHKLQIDHYAX-RXMQYKEDSA-N 0 1 185.227 -1.320 10 0 AAAEMN CC1(O)CN(c2nc(N)n[nH]2)C1 307059229 345784970 /nfs/dbraw/zinc/78/49/70/345784970.db2.gz BUXXRZXHVGICLJ-UHFFFAOYSA-N 0 1 169.188 -1.042 10 0 AAAEMN CNC(=O)NC[C@@H]1C[C@@H](O)C[N@H+]1C 307064967 345789234 /nfs/dbraw/zinc/78/92/34/345789234.db2.gz ISMZSTTYETYNOH-NKWVEPMBSA-N 0 1 187.243 -1.020 10 0 AAAEMN CNC(=O)NC[C@@H]1C[C@@H](O)CN1C 307064967 345789236 /nfs/dbraw/zinc/78/92/36/345789236.db2.gz ISMZSTTYETYNOH-NKWVEPMBSA-N 0 1 187.243 -1.020 10 0 AAAEMN CS(=O)(=O)n1cc(CN)nn1 307071443 345792987 /nfs/dbraw/zinc/79/29/87/345792987.db2.gz GMZSETIODUNUKX-UHFFFAOYSA-N 0 1 176.201 -1.456 10 0 AAAEMN C[C@H](C(=O)[O-])[N@H+]1CC[NH2+]C[C@@H](O)C1 307081807 345799196 /nfs/dbraw/zinc/79/91/96/345799196.db2.gz ACXMPAFCDZIGSB-RNFRBKRXSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[C@H](C(=O)[O-])N1CC[NH2+]C[C@@H](O)C1 307081807 345799198 /nfs/dbraw/zinc/79/91/98/345799198.db2.gz ACXMPAFCDZIGSB-RNFRBKRXSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[C@@H](C(=O)[O-])[N@H+]1CC[NH2+]C[C@@H](O)C1 307081805 345799476 /nfs/dbraw/zinc/79/94/76/345799476.db2.gz ACXMPAFCDZIGSB-NKWVEPMBSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[C@@H](C(=O)[O-])N1CC[NH2+]C[C@@H](O)C1 307081805 345799479 /nfs/dbraw/zinc/79/94/79/345799479.db2.gz ACXMPAFCDZIGSB-NKWVEPMBSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[C@H](C(=O)[O-])[N@H+]1CC[NH2+]C[C@H](O)C1 307081809 345799580 /nfs/dbraw/zinc/79/95/80/345799580.db2.gz ACXMPAFCDZIGSB-RQJHMYQMSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[C@H](C(=O)[O-])N1CC[NH2+]C[C@H](O)C1 307081809 345799583 /nfs/dbraw/zinc/79/95/83/345799583.db2.gz ACXMPAFCDZIGSB-RQJHMYQMSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[C@@H](C(=O)[O-])[N@H+]1CC[NH2+]C[C@H](O)C1 307081803 345799687 /nfs/dbraw/zinc/79/96/87/345799687.db2.gz ACXMPAFCDZIGSB-BQBZGAKWSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[C@@H](C(=O)[O-])N1CC[NH2+]C[C@H](O)C1 307081803 345799688 /nfs/dbraw/zinc/79/96/88/345799688.db2.gz ACXMPAFCDZIGSB-BQBZGAKWSA-N 0 1 188.227 -1.274 10 0 AAAEMN Cn1cnnc1[C@H](N)c1c[nH]nn1 307084580 345800607 /nfs/dbraw/zinc/80/06/07/345800607.db2.gz WNQSJXGSXOCLCZ-RXMQYKEDSA-N 0 1 179.187 -1.019 10 0 AAAEMN Cn1cnnc1[C@@H](N)c1c[nH]nn1 307084581 345800706 /nfs/dbraw/zinc/80/07/06/345800706.db2.gz WNQSJXGSXOCLCZ-YFKPBYRVSA-N 0 1 179.187 -1.019 10 0 AAAEMN NNC(=S)NCc1c[nH]nn1 307085747 345801767 /nfs/dbraw/zinc/80/17/67/345801767.db2.gz JUNHQEUGYXBQAA-UHFFFAOYSA-N 0 1 172.217 -1.358 10 0 AAAEMN Cn1ncc([C@@H]([NH3+])C(=O)[O-])n1 307088738 345803542 /nfs/dbraw/zinc/80/35/42/345803542.db2.gz NDEAHABPPVRUOC-SCSAIBSYSA-N 0 1 156.145 -1.101 10 0 AAAEMN Cn1ncc([C@H]([NH3+])C(=O)[O-])n1 307088737 345803609 /nfs/dbraw/zinc/80/36/09/345803609.db2.gz NDEAHABPPVRUOC-BYPYZUCNSA-N 0 1 156.145 -1.101 10 0 AAAEMN CN1CC(CNC(=S)NN)C1 307102746 345810773 /nfs/dbraw/zinc/81/07/73/345810773.db2.gz IGWCDCOUSTVRJT-UHFFFAOYSA-N 0 1 174.273 -1.114 10 0 AAAEMN CC(=O)NCC(=O)Nc1c[nH]nn1 307123590 345822795 /nfs/dbraw/zinc/82/27/95/345822795.db2.gz XPGLXWKGESEFSC-UHFFFAOYSA-N 0 1 183.171 -1.121 10 0 AAAEMN Nc1nnc([C@H]2CCN2)n1N 307127754 345825664 /nfs/dbraw/zinc/82/56/64/345825664.db2.gz CMDBNKKPRSAIOT-GSVOUGTGSA-N 0 1 154.177 -1.392 10 0 AAAEMN Nc1nnc([C@@H]2CCN2)n1N 307127756 345825700 /nfs/dbraw/zinc/82/57/00/345825700.db2.gz CMDBNKKPRSAIOT-VKHMYHEASA-N 0 1 154.177 -1.392 10 0 AAAEMN Cn1[nH]c(CNC(N)=O)cc1=O 307131401 345827836 /nfs/dbraw/zinc/82/78/36/345827836.db2.gz GFOAHCZBVSGWMN-UHFFFAOYSA-N 0 1 170.172 -1.118 10 0 AAAEMN CCN1CC(N2C[C@@H](N)C2=O)C1 307143901 345836920 /nfs/dbraw/zinc/83/69/20/345836920.db2.gz LIIAGAYSBLMCID-SSDOTTSWSA-N 0 1 169.228 -1.140 10 0 AAAEMN CCN1CC(N2C[C@H](N)C2=O)C1 307143912 345836999 /nfs/dbraw/zinc/83/69/99/345836999.db2.gz LIIAGAYSBLMCID-ZETCQYMHSA-N 0 1 169.228 -1.140 10 0 AAAEMN O=C(c1cn[nH]n1)N1CCNC1 307159787 345851633 /nfs/dbraw/zinc/85/16/33/345851633.db2.gz CTXVPTRCONCRDT-UHFFFAOYSA-N 0 1 167.172 -1.192 10 0 AAAEMN CN1C[C@@H](NC(=O)CN)C(=O)N1 307166655 345858206 /nfs/dbraw/zinc/85/82/06/345858206.db2.gz PONCSAILHBDXGR-SCSAIBSYSA-N 0 1 172.188 -2.594 10 0 AAAEMN CN1CCN(n2cnc(N)n2)CC1 307166577 345858266 /nfs/dbraw/zinc/85/82/66/345858266.db2.gz PHEPTFUNXCRRTC-UHFFFAOYSA-N 0 1 182.231 -1.256 10 0 AAAEMN CN1C[C@H](NC(=O)CN)C(=O)N1 307166654 345858538 /nfs/dbraw/zinc/85/85/38/345858538.db2.gz PONCSAILHBDXGR-BYPYZUCNSA-N 0 1 172.188 -2.594 10 0 AAAEMN Cn1nncc1CN1C[C@H](N)C1=O 307185512 345873654 /nfs/dbraw/zinc/87/36/54/345873654.db2.gz ISVSPFSAICRRDR-LURJTMIESA-N 0 1 181.199 -1.515 10 0 AAAEMN Cn1nncc1CN1C[C@@H](N)C1=O 307185514 345873726 /nfs/dbraw/zinc/87/37/26/345873726.db2.gz ISVSPFSAICRRDR-ZCFIWIBFSA-N 0 1 181.199 -1.515 10 0 AAAEMN C[C@@H](N)C(=O)NC1CS(=O)(=O)C1 307224220 345902747 /nfs/dbraw/zinc/90/27/47/345902747.db2.gz AVJIWQHMVMVTCN-SCSAIBSYSA-N 0 1 192.240 -1.753 10 0 AAAEMN Cn1[nH]c(CNC=O)cc1=O 307202175 345886393 /nfs/dbraw/zinc/88/63/93/345886393.db2.gz DPNVAJXRWKGDFD-UHFFFAOYSA-N 0 1 155.157 -1.041 10 0 AAAEMN [NH3+][C@@H]1CC[C@@H](N[C@H]2CO[N-]C2=O)C1 307211729 345894594 /nfs/dbraw/zinc/89/45/94/345894594.db2.gz NXGUNGJJNMUIHZ-QYNIQEEDSA-N 0 1 185.227 -1.114 10 0 AAAEMN [NH3+][C@@H]1CC[C@@H](N[C@@H]2CO[N-]C2=O)C1 307211727 345894843 /nfs/dbraw/zinc/89/48/43/345894843.db2.gz NXGUNGJJNMUIHZ-FSDSQADBSA-N 0 1 185.227 -1.114 10 0 AAAEMN [NH3+][C@@H]1CC[C@H](N[C@H]2CO[N-]C2=O)C1 307211731 345894901 /nfs/dbraw/zinc/89/49/01/345894901.db2.gz NXGUNGJJNMUIHZ-VQVTYTSYSA-N 0 1 185.227 -1.114 10 0 AAAEMN [NH3+][C@@H]1CC[C@H](N[C@@H]2CO[N-]C2=O)C1 307211725 345895038 /nfs/dbraw/zinc/89/50/38/345895038.db2.gz NXGUNGJJNMUIHZ-DSYKOEDSSA-N 0 1 185.227 -1.114 10 0 AAAEMN CN[C@@H](c1c[nH]nn1)c1nnn(C)n1 307216209 345897218 /nfs/dbraw/zinc/89/72/18/345897218.db2.gz BOCYJWTYFHSGGF-YFKPBYRVSA-N 0 1 194.202 -1.363 10 0 AAAEMN CN[C@H](c1c[nH]nn1)c1nnn(C)n1 307216207 345897390 /nfs/dbraw/zinc/89/73/90/345897390.db2.gz BOCYJWTYFHSGGF-RXMQYKEDSA-N 0 1 194.202 -1.363 10 0 AAAEMN Cn1cnnc1C1(O)CNC1 307216837 345897987 /nfs/dbraw/zinc/89/79/87/345897987.db2.gz BUGHESALVQIVGP-UHFFFAOYSA-N 0 1 154.173 -1.394 10 0 AAAEMN CNC1(C(N)=O)COCCOC1 307226064 345903958 /nfs/dbraw/zinc/90/39/58/345903958.db2.gz FQDIGTMGFDKLLV-UHFFFAOYSA-N 0 1 174.200 -1.523 10 0 AAAEMN Cn1nnc([C@H](O)c2nnc[nH]2)n1 307243629 345917792 /nfs/dbraw/zinc/91/77/92/345917792.db2.gz KEMAJJLUDDMPGG-GSVOUGTGSA-N 0 1 181.159 -1.590 10 0 AAAEMN C[C@H](N)C(=O)NC1CS(=O)(=O)C1 307248660 345921032 /nfs/dbraw/zinc/92/10/32/345921032.db2.gz AVJIWQHMVMVTCN-BYPYZUCNSA-N 0 1 192.240 -1.753 10 0 AAAEMN NC(=O)CNC(=O)[C@@H]1C[C@@H](F)CN1 307251065 345922976 /nfs/dbraw/zinc/92/29/76/345922976.db2.gz QCKFNIBUQWEYEM-UHNVWZDZSA-N 0 1 189.190 -1.712 10 0 AAAEMN N[C@@H]1CN([C@H]2COC[C@@H]2O)C1=O 307251245 345922985 /nfs/dbraw/zinc/92/29/85/345922985.db2.gz NODYRSUMXNRELS-SRQIZXRXSA-N 0 1 172.184 -2.084 10 0 AAAEMN N[C@@H]1CN([C@@H]2COC[C@@H]2O)C1=O 307251244 345923097 /nfs/dbraw/zinc/92/30/97/345923097.db2.gz NODYRSUMXNRELS-PBXRRBTRSA-N 0 1 172.184 -2.084 10 0 AAAEMN N[C@@H]1CN([C@H]2COC[C@H]2O)C1=O 307251243 345923314 /nfs/dbraw/zinc/92/33/14/345923314.db2.gz NODYRSUMXNRELS-NGJCXOISSA-N 0 1 172.184 -2.084 10 0 AAAEMN N[C@@H]1CN([C@@H]2COC[C@H]2O)C1=O 307251242 345923328 /nfs/dbraw/zinc/92/33/28/345923328.db2.gz NODYRSUMXNRELS-HSUXUTPPSA-N 0 1 172.184 -2.084 10 0 AAAEMN Cn1cnnc1NC(=O)CN 307254474 345926205 /nfs/dbraw/zinc/92/62/05/345926205.db2.gz XXWXTVNZCDXRDQ-UHFFFAOYSA-N 0 1 155.161 -1.288 10 0 AAAEMN NCC(=O)N1CCC[S@@](=O)CC1 307271238 345938443 /nfs/dbraw/zinc/93/84/43/345938443.db2.gz ICMCTDKNTSKAKM-GFCCVEGCSA-N 0 1 190.268 -1.074 10 0 AAAEMN Cn1nnc(CN2C[C@H](N)C2=O)n1 307278309 345943091 /nfs/dbraw/zinc/94/30/91/345943091.db2.gz UGYMTHVEGHMFMX-BYPYZUCNSA-N 0 1 182.187 -2.120 10 0 AAAEMN Cn1nnc(CN2C[C@@H](N)C2=O)n1 307278310 345943134 /nfs/dbraw/zinc/94/31/34/345943134.db2.gz UGYMTHVEGHMFMX-SCSAIBSYSA-N 0 1 182.187 -2.120 10 0 AAAEMN Cn1cc(C(=O)N2CCNC2)nn1 307279548 345944245 /nfs/dbraw/zinc/94/42/45/345944245.db2.gz XGGZJRZXLJFZDY-UHFFFAOYSA-N 0 1 181.199 -1.182 10 0 AAAEMN Cn1cc([C@@H](N)c2nnc[nH]2)nn1 307326914 345973340 /nfs/dbraw/zinc/97/33/40/345973340.db2.gz NUUWRRVCKGKGRE-RXMQYKEDSA-N 0 1 179.187 -1.019 10 0 AAAEMN Cn1cc([C@H](N)c2nnc[nH]2)nn1 307326917 345973552 /nfs/dbraw/zinc/97/35/52/345973552.db2.gz NUUWRRVCKGKGRE-YFKPBYRVSA-N 0 1 179.187 -1.019 10 0 AAAEMN NC(=O)[C@@H](N)CN1CC(O)C1 307328684 345974404 /nfs/dbraw/zinc/97/44/04/345974404.db2.gz WDRDMUVSYRREPZ-YFKPBYRVSA-N 0 1 159.189 -2.525 10 0 AAAEMN NC(=O)NCc1c[nH]nn1 307329721 345975072 /nfs/dbraw/zinc/97/50/72/345975072.db2.gz XHSJZVPSPIGLJE-UHFFFAOYSA-N 0 1 141.134 -1.027 10 0 AAAEMN Cn1ncc(C(=O)[C@H]2CNCCO2)n1 307333610 345977097 /nfs/dbraw/zinc/97/70/97/345977097.db2.gz QLXRBMPSCRKPMD-SSDOTTSWSA-N 0 1 196.210 -1.014 10 0 AAAEMN Cn1ncc(C(=O)[C@@H]2CNCCO2)n1 307333614 345977292 /nfs/dbraw/zinc/97/72/92/345977292.db2.gz QLXRBMPSCRKPMD-ZETCQYMHSA-N 0 1 196.210 -1.014 10 0 AAAEMN Cn1nnnc1NCc1c[nH]nn1 307356285 345991220 /nfs/dbraw/zinc/99/12/20/345991220.db2.gz ZEDZORIMWMROIU-UHFFFAOYSA-N 0 1 180.175 -1.060 10 0 AAAEMN O=c1[nH]ncn1Cc1c[nH]nn1 307357875 345992473 /nfs/dbraw/zinc/99/24/73/345992473.db2.gz DBNPZAICTUDQPV-UHFFFAOYSA-N 0 1 166.144 -1.262 10 0 AAAEMN CN1CC(NCC(=O)NC(N)=O)C1 307373571 346002139 /nfs/dbraw/zinc/00/21/39/346002139.db2.gz SJJBAMNBNMDXTP-UHFFFAOYSA-N 0 1 186.215 -1.915 10 0 AAAEMN O=C1C[C@@H](CN2CC(O)C2)CN1 307393881 346014011 /nfs/dbraw/zinc/01/40/11/346014011.db2.gz MNCVGSAHQLWOEV-ZCFIWIBFSA-N 0 1 170.212 -1.201 10 0 AAAEMN O=C1C[C@H](CN2CC(O)C2)CN1 307393880 346014106 /nfs/dbraw/zinc/01/41/06/346014106.db2.gz MNCVGSAHQLWOEV-LURJTMIESA-N 0 1 170.212 -1.201 10 0 AAAEMN CN1CC[C@@H](N(C)S(N)(=O)=O)C1 307402739 346020033 /nfs/dbraw/zinc/02/00/33/346020033.db2.gz AVJHYTRWDCSGNN-ZCFIWIBFSA-N 0 1 193.272 -1.174 10 0 AAAEMN C[C@H]1CN(C(=O)CN)CC(=O)N1 307402304 346020049 /nfs/dbraw/zinc/02/00/49/346020049.db2.gz BIGQZINBLBVDOE-YFKPBYRVSA-N 0 1 171.200 -1.708 10 0 AAAEMN CN1CC[C@H](N(C)S(N)(=O)=O)C1 307402737 346020275 /nfs/dbraw/zinc/02/02/75/346020275.db2.gz AVJHYTRWDCSGNN-LURJTMIESA-N 0 1 193.272 -1.174 10 0 AAAEMN C[C@@H]1CN(C(=O)CN)CC(=O)N1 307402298 346020298 /nfs/dbraw/zinc/02/02/98/346020298.db2.gz BIGQZINBLBVDOE-RXMQYKEDSA-N 0 1 171.200 -1.708 10 0 AAAEMN Cn1nnc([C@@H](O)c2c[nH]nn2)n1 307409352 346025479 /nfs/dbraw/zinc/02/54/79/346025479.db2.gz GAEYTSNUILTPEJ-BYPYZUCNSA-N 0 1 181.159 -1.590 10 0 AAAEMN Cn1nnc([C@H](O)c2c[nH]nn2)n1 307409353 346025654 /nfs/dbraw/zinc/02/56/54/346025654.db2.gz GAEYTSNUILTPEJ-SCSAIBSYSA-N 0 1 181.159 -1.590 10 0 AAAEMN COCC1OC(N)=NC1=O 307420138 346031576 /nfs/dbraw/zinc/03/15/76/346031576.db2.gz HHNWQNRCZIPJAB-GSVOUGTGSA-N 0 1 144.130 -1.127 10 0 AAAEMN COCC1OC(N)=NC1=O 307420141 346031609 /nfs/dbraw/zinc/03/16/09/346031609.db2.gz HHNWQNRCZIPJAB-VKHMYHEASA-N 0 1 144.130 -1.127 10 0 AAAEMN C[S@](=O)N1CCNC[C@@H](O)C1 307437309 346039547 /nfs/dbraw/zinc/03/95/47/346039547.db2.gz LXCQOMKNYRHTDG-KBUNVGBDSA-N 0 1 178.257 -1.454 10 0 AAAEMN C[S@@](=O)N1CCNC[C@@H](O)C1 307437317 346039644 /nfs/dbraw/zinc/03/96/44/346039644.db2.gz LXCQOMKNYRHTDG-KSBSHMNSSA-N 0 1 178.257 -1.454 10 0 AAAEMN C[S@](=O)N1CCNC[C@H](O)C1 307437313 346039698 /nfs/dbraw/zinc/03/96/98/346039698.db2.gz LXCQOMKNYRHTDG-KGFZYKRKSA-N 0 1 178.257 -1.454 10 0 AAAEMN C[S@@](=O)N1CCNC[C@H](O)C1 307437321 346039735 /nfs/dbraw/zinc/03/97/35/346039735.db2.gz LXCQOMKNYRHTDG-UPONEAKYSA-N 0 1 178.257 -1.454 10 0 AAAEMN CN1C[C@@H](N[C@@H]2CCOC2)C(=O)N1 307446722 346045338 /nfs/dbraw/zinc/04/53/38/346045338.db2.gz XAEYMWKVAWFMEN-RNFRBKRXSA-N 0 1 185.227 -1.290 10 0 AAAEMN CN1C[C@H](N[C@@H]2CCOC2)C(=O)N1 307446723 346045346 /nfs/dbraw/zinc/04/53/46/346045346.db2.gz XAEYMWKVAWFMEN-RQJHMYQMSA-N 0 1 185.227 -1.290 10 0 AAAEMN CN1C[C@H](N[C@H]2CCOC2)C(=O)N1 307446720 346045378 /nfs/dbraw/zinc/04/53/78/346045378.db2.gz XAEYMWKVAWFMEN-BQBZGAKWSA-N 0 1 185.227 -1.290 10 0 AAAEMN CN1C[C@@H](N[C@H]2CCOC2)C(=O)N1 307446721 346045457 /nfs/dbraw/zinc/04/54/57/346045457.db2.gz XAEYMWKVAWFMEN-NKWVEPMBSA-N 0 1 185.227 -1.290 10 0 AAAEMN NC(=O)N1CC[C@H](N2C[C@H](N)C2=O)C1 307458198 346052538 /nfs/dbraw/zinc/05/25/38/346052538.db2.gz BWPKRECQNPPIRE-WDSKDSINSA-N 0 1 198.226 -1.691 10 0 AAAEMN NC(=O)N1CC[C@@H](N2C[C@H](N)C2=O)C1 307458192 346052565 /nfs/dbraw/zinc/05/25/65/346052565.db2.gz BWPKRECQNPPIRE-RITPCOANSA-N 0 1 198.226 -1.691 10 0 AAAEMN NC(=O)N1CC[C@H](N2C[C@@H](N)C2=O)C1 307458179 346052890 /nfs/dbraw/zinc/05/28/90/346052890.db2.gz BWPKRECQNPPIRE-NTSWFWBYSA-N 0 1 198.226 -1.691 10 0 AAAEMN NC(=O)N1CC[C@@H](N2C[C@@H](N)C2=O)C1 307458186 346052966 /nfs/dbraw/zinc/05/29/66/346052966.db2.gz BWPKRECQNPPIRE-PHDIDXHHSA-N 0 1 198.226 -1.691 10 0 AAAEMN C[C@](N)(CO)c1nc(N)nc(N)n1 307470098 346059331 /nfs/dbraw/zinc/05/93/31/346059331.db2.gz UVLFSNIRSZHNBF-LURJTMIESA-N 0 1 184.203 -1.798 10 0 AAAEMN CS(=O)(=O)NCc1c[nH]nn1 307473653 346062044 /nfs/dbraw/zinc/06/20/44/346062044.db2.gz ROMYQEHNXBKOJF-UHFFFAOYSA-N 0 1 176.201 -1.146 10 0 AAAEMN CN1CC(NC(=O)c2cnn[nH]2)C1 307476763 346063554 /nfs/dbraw/zinc/06/35/54/346063554.db2.gz HFNINOKZNLYYRS-UHFFFAOYSA-N 0 1 181.199 -1.152 10 0 AAAEMN O=C1CC[C@H](C(=O)N2CCNC2)N1 307484253 346068137 /nfs/dbraw/zinc/06/81/37/346068137.db2.gz AUNLLGHRKWEAMH-ZCFIWIBFSA-N 0 1 183.211 -1.346 10 0 AAAEMN O=C1CC[C@@H](C(=O)N2CCNC2)N1 307484251 346068230 /nfs/dbraw/zinc/06/82/30/346068230.db2.gz AUNLLGHRKWEAMH-LURJTMIESA-N 0 1 183.211 -1.346 10 0 AAAEMN CN1C[C@@H](N2C[C@@H](N)C2=O)CC1=O 307493142 346072841 /nfs/dbraw/zinc/07/28/41/346072841.db2.gz HUCXLMUBMQTZBX-NTSWFWBYSA-N 0 1 183.211 -1.613 10 0 AAAEMN CN1C[C@H](N2C[C@@H](N)C2=O)CC1=O 307493152 346072967 /nfs/dbraw/zinc/07/29/67/346072967.db2.gz HUCXLMUBMQTZBX-PHDIDXHHSA-N 0 1 183.211 -1.613 10 0 AAAEMN CN1C[C@H](N2C[C@H](N)C2=O)CC1=O 307493161 346073038 /nfs/dbraw/zinc/07/30/38/346073038.db2.gz HUCXLMUBMQTZBX-RITPCOANSA-N 0 1 183.211 -1.613 10 0 AAAEMN CN1C[C@@H](N2C[C@H](N)C2=O)CC1=O 307493170 346073097 /nfs/dbraw/zinc/07/30/97/346073097.db2.gz HUCXLMUBMQTZBX-WDSKDSINSA-N 0 1 183.211 -1.613 10 0 AAAEMN CNC(=O)C1CN(CCO)C1 307512635 346083851 /nfs/dbraw/zinc/08/38/51/346083851.db2.gz MUXGEVIMBTVMLW-UHFFFAOYSA-N 0 1 158.201 -1.344 10 0 AAAEMN CONCc1nn(C)c(=O)[nH]1 307514281 346084619 /nfs/dbraw/zinc/08/46/19/346084619.db2.gz GIJVPNQHLBKVPI-UHFFFAOYSA-N 0 1 158.161 -1.241 10 0 AAAEMN CC[C@@H](CO)N1C[C@@H](N)C1=O 307534384 346097097 /nfs/dbraw/zinc/09/70/97/346097097.db2.gz AXKYZDVSBHLEPH-NTSWFWBYSA-N 0 1 158.201 -1.073 10 0 AAAEMN CC[C@H](CO)N1C[C@H](N)C1=O 307534386 346097166 /nfs/dbraw/zinc/09/71/66/346097166.db2.gz AXKYZDVSBHLEPH-RITPCOANSA-N 0 1 158.201 -1.073 10 0 AAAEMN CC[C@@H](CO)N1C[C@H](N)C1=O 307534387 346097174 /nfs/dbraw/zinc/09/71/74/346097174.db2.gz AXKYZDVSBHLEPH-WDSKDSINSA-N 0 1 158.201 -1.073 10 0 AAAEMN CC[C@H](CO)N1C[C@@H](N)C1=O 307534385 346097182 /nfs/dbraw/zinc/09/71/82/346097182.db2.gz AXKYZDVSBHLEPH-PHDIDXHHSA-N 0 1 158.201 -1.073 10 0 AAAEMN Cc1cn(C[C@@H](N)C(N)=O)ccc1=O 307541044 346101615 /nfs/dbraw/zinc/10/16/15/346101615.db2.gz RQSKRBRKXUUGMN-SSDOTTSWSA-N 0 1 195.222 -1.031 10 0 AAAEMN Cn1nnnc1CN1C[C@H](N)C1=O 307565519 346115990 /nfs/dbraw/zinc/11/59/90/346115990.db2.gz MWFRLWYQYKHRPV-BYPYZUCNSA-N 0 1 182.187 -2.120 10 0 AAAEMN Cn1nnnc1CN1C[C@@H](N)C1=O 307565520 346116283 /nfs/dbraw/zinc/11/62/83/346116283.db2.gz MWFRLWYQYKHRPV-SCSAIBSYSA-N 0 1 182.187 -2.120 10 0 AAAEMN C[C@H]1[C@H](O)CCN1CC(N)=O 307586935 346130273 /nfs/dbraw/zinc/13/02/73/346130273.db2.gz RITJUMWONNQGSW-NTSWFWBYSA-N 0 1 158.201 -1.073 10 0 AAAEMN Nc1n[nH]c(N[C@H]2COC[C@@H]2O)n1 307587681 346130803 /nfs/dbraw/zinc/13/08/03/346130803.db2.gz UYCIRQUBBGNWNI-IMJSIDKUSA-N 0 1 185.187 -1.442 10 0 AAAEMN Nc1n[nH]c(N[C@H]2COC[C@H]2O)n1 307587682 346130991 /nfs/dbraw/zinc/13/09/91/346130991.db2.gz UYCIRQUBBGNWNI-IUYQGCFVSA-N 0 1 185.187 -1.442 10 0 AAAEMN Nc1n[nH]c(N[C@@H]2COC[C@@H]2O)n1 307587680 346131025 /nfs/dbraw/zinc/13/10/25/346131025.db2.gz UYCIRQUBBGNWNI-DMTCNVIQSA-N 0 1 185.187 -1.442 10 0 AAAEMN Nc1n[nH]c(N[C@@H]2COC[C@H]2O)n1 307587683 346131112 /nfs/dbraw/zinc/13/11/12/346131112.db2.gz UYCIRQUBBGNWNI-QWWZWVQMSA-N 0 1 185.187 -1.442 10 0 AAAEMN NC(=O)CN1CC[C@@H]2C[C@]2(O)C1 307589347 346132191 /nfs/dbraw/zinc/13/21/91/346132191.db2.gz AFDVLNJVRWVDBM-SVRRBLITSA-N 0 1 170.212 -1.072 10 0 AAAEMN Cn1cnnc1[C@@H](N)c1nnc[nH]1 307591238 346133554 /nfs/dbraw/zinc/13/35/54/346133554.db2.gz CGFIBPXVUOWAKK-BYPYZUCNSA-N 0 1 179.187 -1.019 10 0 AAAEMN Cn1cnnc1[C@H](N)c1nnc[nH]1 307591426 346133708 /nfs/dbraw/zinc/13/37/08/346133708.db2.gz CGFIBPXVUOWAKK-SCSAIBSYSA-N 0 1 179.187 -1.019 10 0 AAAEMN Cn1nnc([C@@H](N)c2c[nH]nn2)n1 307594013 346135246 /nfs/dbraw/zinc/13/52/46/346135246.db2.gz JSBCTNXSVAZICJ-BYPYZUCNSA-N 0 1 180.175 -1.624 10 0 AAAEMN Cn1nnc([C@H](N)c2c[nH]nn2)n1 307594016 346135386 /nfs/dbraw/zinc/13/53/86/346135386.db2.gz JSBCTNXSVAZICJ-SCSAIBSYSA-N 0 1 180.175 -1.624 10 0 AAAEMN C[C@@](N)(CO)c1nc(N)n[nH]1 307599283 346138575 /nfs/dbraw/zinc/13/85/75/346138575.db2.gz QTNPKLWRMFFLDG-RXMQYKEDSA-N 0 1 157.177 -1.447 10 0 AAAEMN C[C@](N)(CO)c1nc(N)n[nH]1 307599284 346138650 /nfs/dbraw/zinc/13/86/50/346138650.db2.gz QTNPKLWRMFFLDG-YFKPBYRVSA-N 0 1 157.177 -1.447 10 0 AAAEMN Cn1nnc(C2(O)CNC2)n1 307608237 346144005 /nfs/dbraw/zinc/14/40/05/346144005.db2.gz GCYGKVVOULEPMY-UHFFFAOYSA-N 0 1 155.161 -1.999 10 0 AAAEMN CN1CC(NC(=O)c2ncn[nH]2)C1 307608264 346144063 /nfs/dbraw/zinc/14/40/63/346144063.db2.gz GFXTXKJVURHCOS-UHFFFAOYSA-N 0 1 181.199 -1.152 10 0 AAAEMN CN1CC(NC(=O)c2nc[nH]n2)C1 307608264 346144064 /nfs/dbraw/zinc/14/40/64/346144064.db2.gz GFXTXKJVURHCOS-UHFFFAOYSA-N 0 1 181.199 -1.152 10 0 AAAEMN O=C([O-])[C@@H](O)C[NH+]1CC(O)C1 307619382 346151326 /nfs/dbraw/zinc/15/13/26/346151326.db2.gz XLHPXWNUDXXDSJ-YFKPBYRVSA-N 0 1 161.157 -1.892 10 0 AAAEMN O=C([O-])[C@H](O)C[NH+]1CC(O)C1 307619381 346151347 /nfs/dbraw/zinc/15/13/47/346151347.db2.gz XLHPXWNUDXXDSJ-RXMQYKEDSA-N 0 1 161.157 -1.892 10 0 AAAEMN CN1C[C@@H](N2C[C@@H](N)C2=O)C(=O)N1 307626852 346155928 /nfs/dbraw/zinc/15/59/28/346155928.db2.gz IIFYXTFIDCUTMT-RFZPGFLSSA-N 0 1 184.199 -2.499 10 0 AAAEMN CN1C[C@H](N2C[C@H](N)C2=O)C(=O)N1 307627112 346155968 /nfs/dbraw/zinc/15/59/68/346155968.db2.gz IIFYXTFIDCUTMT-WHFBIAKZSA-N 0 1 184.199 -2.499 10 0 AAAEMN CN1C[C@@H](N2C[C@H](N)C2=O)C(=O)N1 307626851 346155977 /nfs/dbraw/zinc/15/59/77/346155977.db2.gz IIFYXTFIDCUTMT-CRCLSJGQSA-N 0 1 184.199 -2.499 10 0 AAAEMN CN1C[C@H](N2C[C@@H](N)C2=O)C(=O)N1 307626853 346155984 /nfs/dbraw/zinc/15/59/84/346155984.db2.gz IIFYXTFIDCUTMT-UHNVWZDZSA-N 0 1 184.199 -2.499 10 0 AAAEMN N[C@H]1CN([C@@H]2COC[C@H]2O)C1=O 307629939 346157310 /nfs/dbraw/zinc/15/73/10/346157310.db2.gz NODYRSUMXNRELS-KVQBGUIXSA-N 0 1 172.184 -2.084 10 0 AAAEMN CNC(=O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O 307640030 346162645 /nfs/dbraw/zinc/16/26/45/346162645.db2.gz GGNKQBORJFBRFJ-FSIIMWSLSA-N 0 1 190.199 -3.213 10 0 AAAEMN NCC(=O)N1CCCn2ncnc21 307651994 346166762 /nfs/dbraw/zinc/16/67/62/346166762.db2.gz SEAQAGQHOVXQSC-UHFFFAOYSA-N 0 1 181.199 -1.027 10 0 AAAEMN CC[C@@H]1NC2(CNC2)C(=O)NC1=O 307712293 346197674 /nfs/dbraw/zinc/19/76/74/346197674.db2.gz WPGKNHCTCVOVLG-YFKPBYRVSA-N 0 1 183.211 -1.647 10 0 AAAEMN CC[C@H]1NC2(CNC2)C(=O)NC1=O 307712292 346197759 /nfs/dbraw/zinc/19/77/59/346197759.db2.gz WPGKNHCTCVOVLG-RXMQYKEDSA-N 0 1 183.211 -1.647 10 0 AAAEMN C[C@@H](NC1CN(C)C1)C(N)=O 307730377 346207329 /nfs/dbraw/zinc/20/73/29/346207329.db2.gz IBHXCKOQSZJBEL-RXMQYKEDSA-N 0 1 157.217 -1.236 10 0 AAAEMN C[C@H](NC1CN(C)C1)C(N)=O 307730378 346207696 /nfs/dbraw/zinc/20/76/96/346207696.db2.gz IBHXCKOQSZJBEL-YFKPBYRVSA-N 0 1 157.217 -1.236 10 0 AAAEMN CS(=O)(=O)N1CCNC[C@H](O)C1 307732621 346209103 /nfs/dbraw/zinc/20/91/03/346209103.db2.gz PYIXTMZUBZDTBR-LURJTMIESA-N 0 1 194.256 -1.788 10 0 AAAEMN CS(=O)(=O)N1CCNC[C@@H](O)C1 307732622 346209318 /nfs/dbraw/zinc/20/93/18/346209318.db2.gz PYIXTMZUBZDTBR-ZCFIWIBFSA-N 0 1 194.256 -1.788 10 0 AAAEMN NCC(=O)NC1CS(=O)(=O)C1 307747249 346217192 /nfs/dbraw/zinc/21/71/92/346217192.db2.gz XZUCUAGULFLINJ-UHFFFAOYSA-N 0 1 178.213 -2.142 10 0 AAAEMN O=C([O-])CC[N@H+]1CCNC[C@@H](O)C1 307748614 346218414 /nfs/dbraw/zinc/21/84/14/346218414.db2.gz CKCOQAFEBBKKLV-SSDOTTSWSA-N 0 1 188.227 -1.273 10 0 AAAEMN O=C([O-])CC[N@@H+]1CCNC[C@@H](O)C1 307748614 346218415 /nfs/dbraw/zinc/21/84/15/346218415.db2.gz CKCOQAFEBBKKLV-SSDOTTSWSA-N 0 1 188.227 -1.273 10 0 AAAEMN O=C([O-])CC[N@H+]1CCNC[C@H](O)C1 307748615 346218424 /nfs/dbraw/zinc/21/84/24/346218424.db2.gz CKCOQAFEBBKKLV-ZETCQYMHSA-N 0 1 188.227 -1.273 10 0 AAAEMN O=C([O-])CC[N@@H+]1CCNC[C@H](O)C1 307748615 346218426 /nfs/dbraw/zinc/21/84/26/346218426.db2.gz CKCOQAFEBBKKLV-ZETCQYMHSA-N 0 1 188.227 -1.273 10 0 AAAEMN C[C@@H]1C[S@](=O)CCN1C(=O)CN 307750610 346220067 /nfs/dbraw/zinc/22/00/67/346220067.db2.gz KSIHNYONDDALFQ-SREIQFSDSA-N 0 1 190.268 -1.076 10 0 AAAEMN C[C@H]1C[S@@](=O)CCN1C(=O)CN 307750609 346220077 /nfs/dbraw/zinc/22/00/77/346220077.db2.gz KSIHNYONDDALFQ-QTTZVWFDSA-N 0 1 190.268 -1.076 10 0 AAAEMN C[C@@H]1C[S@@](=O)CCN1C(=O)CN 307750607 346220150 /nfs/dbraw/zinc/22/01/50/346220150.db2.gz KSIHNYONDDALFQ-INWYIAFRSA-N 0 1 190.268 -1.076 10 0 AAAEMN C[C@H]1C[S@](=O)CCN1C(=O)CN 307750608 346220380 /nfs/dbraw/zinc/22/03/80/346220380.db2.gz KSIHNYONDDALFQ-PWCHPLFNSA-N 0 1 190.268 -1.076 10 0 AAAEMN CN(C)C1CN(C(=O)CC(N)=O)C1 308376845 346294502 /nfs/dbraw/zinc/29/45/02/346294502.db2.gz SQXKTCZXVLEJAZ-UHFFFAOYSA-N 0 1 185.227 -1.366 10 0 AAAEMN CNC(=O)C(=O)NC[C@@H]1CCCN1C 335728184 346416288 /nfs/dbraw/zinc/41/62/88/346416288.db2.gz JVETUVRYJZIBGU-ZETCQYMHSA-N 0 1 199.254 -1.057 10 0 AAAEMN CNC(=O)CC(=O)N1CC(N(C)C)C1 336073992 346436619 /nfs/dbraw/zinc/43/66/19/346436619.db2.gz WSLNMPGRQYCYRI-UHFFFAOYSA-N 0 1 199.254 -1.105 10 0 AAAEMN C[C@H]1C[C@@](N)(C(N)=O)CO1 401362882 346604396 /nfs/dbraw/zinc/60/43/96/346604396.db2.gz CZYHOVXVJHZUQL-NJGYIYPDSA-N 0 1 144.174 -1.022 10 0 AAAEMN C[C@@H]1C[C@](N)(C(N)=O)CO1 401362862 346604424 /nfs/dbraw/zinc/60/44/24/346604424.db2.gz CZYHOVXVJHZUQL-INEUFUBQSA-N 0 1 144.174 -1.022 10 0 AAAEMN C[C@@H]1C[C@@](N)(C(N)=O)CO1 401362886 346604515 /nfs/dbraw/zinc/60/45/15/346604515.db2.gz CZYHOVXVJHZUQL-XINAWCOVSA-N 0 1 144.174 -1.022 10 0 AAAEMN C[C@H]1C[C@](N)(C(N)=O)CO1 401362885 346604538 /nfs/dbraw/zinc/60/45/38/346604538.db2.gz CZYHOVXVJHZUQL-UJURSFKZSA-N 0 1 144.174 -1.022 10 0 AAAEMN NCc1nocc1C(=O)NC(N)=O 407467116 346678258 /nfs/dbraw/zinc/67/82/58/346678258.db2.gz WMGRKHQRMUVEQN-UHFFFAOYSA-N 0 1 184.155 -1.058 10 0 AAAEMN O=C1NCCOC12CNC2 409426340 346684009 /nfs/dbraw/zinc/68/40/09/346684009.db2.gz QDLWEPRUMDGJOF-UHFFFAOYSA-N 0 1 142.158 -1.525 10 0 AAAEMN O=C([O-])C[NH2+]Cc1cn[nH]n1 409433544 346695862 /nfs/dbraw/zinc/69/58/62/346695862.db2.gz SHWPJRZDVGXNJV-UHFFFAOYSA-N 0 1 156.145 -1.021 10 0 AAAEMN O=C1NC[C@@H](C(=O)N2CCNCC2)N1 409434446 346697504 /nfs/dbraw/zinc/69/75/04/346697504.db2.gz XGWZUFCBEIYXEF-LURJTMIESA-N 0 1 198.226 -1.900 10 0 AAAEMN O=C1NC[C@H](C(=O)N2CCNCC2)N1 409434448 346697753 /nfs/dbraw/zinc/69/77/53/346697753.db2.gz XGWZUFCBEIYXEF-ZCFIWIBFSA-N 0 1 198.226 -1.900 10 0 AAAEMN Cc1ncnn1C[C@H]1NC(=O)[C@H]1N 584624845 346732053 /nfs/dbraw/zinc/73/20/53/346732053.db2.gz CMGALBPSUUJTIX-RITPCOANSA-N 0 1 181.199 -1.588 10 0 AAAEMN Cc1nnn(C[C@H]2NC(=O)[C@H]2N)n1 584624861 346732130 /nfs/dbraw/zinc/73/21/30/346732130.db2.gz FYMJKWSNUNXILU-UHNVWZDZSA-N 0 1 182.187 -2.193 10 0 AAAEMN N[C@@H]1C(=O)N[C@@H]1Cn1cncn1 584624902 346732268 /nfs/dbraw/zinc/73/22/68/346732268.db2.gz LIZDAKJMANCGGC-UHNVWZDZSA-N 0 1 167.172 -1.896 10 0 AAAEMN Cc1ncn(C[C@H]2NC(=O)[C@H]2N)n1 584624848 346732319 /nfs/dbraw/zinc/73/23/19/346732319.db2.gz CUZSVLYPRRIHPJ-RITPCOANSA-N 0 1 181.199 -1.588 10 0 AAAEMN Cc1nnnn1C[C@H]1NC(=O)[C@H]1N 584624921 346732394 /nfs/dbraw/zinc/73/23/94/346732394.db2.gz MRLOYZTYKCEWMY-UHNVWZDZSA-N 0 1 182.187 -2.193 10 0 AAAEMN CO[C@H]1CN(C)C[C@@H]1NC(N)=O 584645134 346740581 /nfs/dbraw/zinc/74/05/81/346740581.db2.gz VECVBQNPIPBBBU-WDSKDSINSA-N 0 1 173.216 -1.016 10 0 AAAEMN COC(=O)[C@@H]1CN[C@H]2C(=O)NC[C@H]2C1 584880964 346748372 /nfs/dbraw/zinc/74/83/72/346748372.db2.gz KSQIXYNWVRISFN-DSYKOEDSSA-N 0 1 198.222 -1.117 10 0 AAAEMN COC(=O)[C@@H]1CN[C@@H]2C(=O)NC[C@H]2C1 584880971 346748392 /nfs/dbraw/zinc/74/83/92/346748392.db2.gz KSQIXYNWVRISFN-VQVTYTSYSA-N 0 1 198.222 -1.117 10 0 AAAEMN COC(=O)[C@@H]1CN[C@H]2C(=O)NC[C@@H]2C1 584880970 346748528 /nfs/dbraw/zinc/74/85/28/346748528.db2.gz KSQIXYNWVRISFN-LYFYHCNISA-N 0 1 198.222 -1.117 10 0 AAAEMN C[C@H]1CCN(CC(=O)NCC(N)=O)C1 585754661 346762355 /nfs/dbraw/zinc/76/23/55/346762355.db2.gz LPXJKCMKJTUOOC-ZETCQYMHSA-N 0 1 199.254 -1.070 10 0 AAAEMN C[C@@H]1CCN(CC(=O)NCC(N)=O)C1 585754660 346762399 /nfs/dbraw/zinc/76/23/99/346762399.db2.gz LPXJKCMKJTUOOC-SSDOTTSWSA-N 0 1 199.254 -1.070 10 0 AAAEMN N=C(N)NC(=O)c1cncc(N)n1 606302979 346978168 /nfs/dbraw/zinc/97/81/68/346978168.db2.gz LWENCNJSJZUNFK-UHFFFAOYSA-N 0 1 180.171 -1.318 10 0 AAAEMN N=C(N)NC(=O)c1cnc(N)cn1 606303487 346979401 /nfs/dbraw/zinc/97/94/01/346979401.db2.gz QGKVZHRDYBIFLU-UHFFFAOYSA-N 0 1 180.171 -1.318 10 0 AAAEMN NS(=O)(=O)N1CCN[C@H](CO)C1 616635270 347136146 /nfs/dbraw/zinc/13/61/46/347136146.db2.gz OJHBOJYVDAUCGP-YFKPBYRVSA-N 0 1 195.244 -2.544 10 0 AAAEMN CN(C)CC(=O)N1CC(O)(CO)C1 615428427 347080129 /nfs/dbraw/zinc/08/01/29/347080129.db2.gz WKDKDWXUDYUULG-UHFFFAOYSA-N 0 1 188.227 -1.886 10 0 AAAEMN OCC[N@H+]1CC[C@H](c2nnn[n-]2)C1 616613787 347119326 /nfs/dbraw/zinc/11/93/26/347119326.db2.gz QORLACJRRPPCDM-LURJTMIESA-N 0 1 183.215 -1.019 10 0 AAAEMN OCC[N@H+]1CC[C@@H](c2nnn[n-]2)C1 616614590 347121058 /nfs/dbraw/zinc/12/10/58/347121058.db2.gz QORLACJRRPPCDM-ZCFIWIBFSA-N 0 1 183.215 -1.019 10 0 AAAEMN NS(=O)(=O)[C@H]1CNCCN1 616628730 347130904 /nfs/dbraw/zinc/13/09/04/347130904.db2.gz CPJYTOQKMJTZDC-BYPYZUCNSA-N 0 1 165.218 -2.206 10 0 AAAEMN COC(=O)[C@H]1CN(CCO)CCN1 616631802 347131698 /nfs/dbraw/zinc/13/16/98/347131698.db2.gz DFXJSTDRRRXPDX-SSDOTTSWSA-N 0 1 188.227 -1.575 10 0 AAAEMN CC(=O)[C@H]1CN(CCO)CCN1 616632031 347133358 /nfs/dbraw/zinc/13/33/58/347133358.db2.gz KHCYFWCWTCOYHE-MRVPVSSYSA-N 0 1 172.228 -1.159 10 0 AAAEMN [NH3+]CCN1CCN[C@H](c2nnn[n-]2)C1 616634261 347134838 /nfs/dbraw/zinc/13/48/38/347134838.db2.gz OWYPEWVPSMHFOU-LURJTMIESA-N 0 1 197.246 -1.895 10 0 AAAEMN [NH3+]CCN1CCN[C@H](c2nn[n-]n2)C1 616634261 347134841 /nfs/dbraw/zinc/13/48/41/347134841.db2.gz OWYPEWVPSMHFOU-LURJTMIESA-N 0 1 197.246 -1.895 10 0 AAAEMN CC(=O)[C@@H]1CN(CCO)CCN1 616634018 347134930 /nfs/dbraw/zinc/13/49/30/347134930.db2.gz KHCYFWCWTCOYHE-QMMMGPOBSA-N 0 1 172.228 -1.159 10 0 AAAEMN COC(=O)[C@@H]1CN(CCO)CCN1 616633619 347135030 /nfs/dbraw/zinc/13/50/30/347135030.db2.gz DFXJSTDRRRXPDX-ZETCQYMHSA-N 0 1 188.227 -1.575 10 0 AAAEMN NC(=O)N1CCN[C@H](c2nnc[nH]2)C1 616635874 347136118 /nfs/dbraw/zinc/13/61/18/347136118.db2.gz WVVSYBRBOQAKIP-YFKPBYRVSA-N 0 1 196.214 -1.170 10 0 AAAEMN NC(=O)N1CCN[C@H](CCO)C1 616635324 347136161 /nfs/dbraw/zinc/13/61/61/347136161.db2.gz PWLMXFHVKUXGJS-ZCFIWIBFSA-N 0 1 173.216 -1.279 10 0 AAAEMN OCCN1CC[NH2+]C[C@H]1c1nn[n-]n1 616635690 347136164 /nfs/dbraw/zinc/13/61/64/347136164.db2.gz KDPUBAZSMVFMDP-LURJTMIESA-N 0 1 198.230 -1.862 10 0 AAAEMN CC(=O)N1CCN[C@H](c2nn[nH]n2)C1 616634914 347136383 /nfs/dbraw/zinc/13/63/83/347136383.db2.gz DCDSRVFRWZDWLU-LURJTMIESA-N 0 1 196.214 -1.308 10 0 AAAEMN NC(=O)N1CCN[C@H](c2c[nH]nn2)C1 616635804 347136389 /nfs/dbraw/zinc/13/63/89/347136389.db2.gz SKVFSKPTEGCBHP-LURJTMIESA-N 0 1 196.214 -1.170 10 0 AAAEMN OCCN1CC[NH2+]C[C@@H]1c1nn[n-]n1 616636100 347137451 /nfs/dbraw/zinc/13/74/51/347137451.db2.gz KDPUBAZSMVFMDP-ZCFIWIBFSA-N 0 1 198.230 -1.862 10 0 AAAEMN CCN1CCNC[C@@H]1S(N)(=O)=O 616637407 347137863 /nfs/dbraw/zinc/13/78/63/347137863.db2.gz MDCPUJPWTKRUCC-LURJTMIESA-N 0 1 193.272 -1.474 10 0 AAAEMN CCN1CCNC[C@H]1S(N)(=O)=O 616637396 347138238 /nfs/dbraw/zinc/13/82/38/347138238.db2.gz MDCPUJPWTKRUCC-ZCFIWIBFSA-N 0 1 193.272 -1.474 10 0 AAAEMN CN1CC[NH2+]C[C@H]1c1nn[n-]n1 616637782 347138705 /nfs/dbraw/zinc/13/87/05/347138705.db2.gz QLBCEKWQYQDGCK-YFKPBYRVSA-N 0 1 168.204 -1.224 10 0 AAAEMN NC(=O)N1CC[NH2+]C[C@H]1c1nnn[n-]1 616638139 347138929 /nfs/dbraw/zinc/13/89/29/347138929.db2.gz FRBFBQLYEIZQLH-BYPYZUCNSA-N 0 1 197.202 -1.775 10 0 AAAEMN CN1CC[NH2+]C[C@@H]1c1nn[n-]n1 616637699 347138998 /nfs/dbraw/zinc/13/89/98/347138998.db2.gz QLBCEKWQYQDGCK-RXMQYKEDSA-N 0 1 168.204 -1.224 10 0 AAAEMN [NH3+]CCN1CCOC[C@@H]1c1nn[n-]n1 616638295 347139062 /nfs/dbraw/zinc/13/90/62/347139062.db2.gz FFLNRIXUAHSBKO-ZCFIWIBFSA-N 0 1 198.230 -1.468 10 0 AAAEMN NC(=O)N1CC[NH2+]C[C@@H]1c1nnn[n-]1 616638035 347139304 /nfs/dbraw/zinc/13/93/04/347139304.db2.gz FRBFBQLYEIZQLH-SCSAIBSYSA-N 0 1 197.202 -1.775 10 0 AAAEMN NC(=O)N1CCNC[C@H]1CCO 616639229 347140380 /nfs/dbraw/zinc/14/03/80/347140380.db2.gz RAAHRPFMFKACSN-ZCFIWIBFSA-N 0 1 173.216 -1.279 10 0 AAAEMN NC(=O)N1CCNC[C@@H]1CCO 616639556 347140298 /nfs/dbraw/zinc/14/02/98/347140298.db2.gz RAAHRPFMFKACSN-LURJTMIESA-N 0 1 173.216 -1.279 10 0 AAAEMN CC(=O)N1CC[NH2+]C[C@@H]1c1nnn[n-]1 616639471 347140365 /nfs/dbraw/zinc/14/03/65/347140365.db2.gz OIPLMBFHBOBHHM-ZCFIWIBFSA-N 0 1 196.214 -1.308 10 0 AAAEMN NC(=O)N1CCNC[C@H]1CO 616639386 347140393 /nfs/dbraw/zinc/14/03/93/347140393.db2.gz UXBBEJLVAIAJOH-YFKPBYRVSA-N 0 1 159.189 -1.669 10 0 AAAEMN [NH3+]CCN1CCOC[C@H]1c1nn[n-]n1 616640207 347140573 /nfs/dbraw/zinc/14/05/73/347140573.db2.gz FFLNRIXUAHSBKO-LURJTMIESA-N 0 1 198.230 -1.468 10 0 AAAEMN NC(=O)N1CCNC[C@@H]1c1c[nH]nn1 616640160 347140579 /nfs/dbraw/zinc/14/05/79/347140579.db2.gz WXHGZVANMIVTLU-ZCFIWIBFSA-N 0 1 196.214 -1.170 10 0 AAAEMN NC(=O)N1CCNC[C@H]1c1c[nH]nn1 616639641 347140596 /nfs/dbraw/zinc/14/05/96/347140596.db2.gz WXHGZVANMIVTLU-LURJTMIESA-N 0 1 196.214 -1.170 10 0 AAAEMN NC(=O)N1CCNC[C@@H]1CO 616640030 347140611 /nfs/dbraw/zinc/14/06/11/347140611.db2.gz UXBBEJLVAIAJOH-RXMQYKEDSA-N 0 1 159.189 -1.669 10 0 AAAEMN NC(=O)N1CCNC[C@@H]1c1nnc[nH]1 616639459 347140633 /nfs/dbraw/zinc/14/06/33/347140633.db2.gz NWCZVULXAOUPGP-RXMQYKEDSA-N 0 1 196.214 -1.170 10 0 AAAEMN OCCN1CCOC[C@H]1c1nn[nH]n1 616640731 347141288 /nfs/dbraw/zinc/14/12/88/347141288.db2.gz MCTKSSVDWRFOQH-LURJTMIESA-N 0 1 199.214 -1.435 10 0 AAAEMN NC(=O)N1CCOC[C@@H]1c1nn[nH]n1 616641486 347141522 /nfs/dbraw/zinc/14/15/22/347141522.db2.gz KPHSOYMDXGLXRP-SCSAIBSYSA-N 0 1 198.186 -1.348 10 0 AAAEMN NC(=O)N1CCOC[C@H]1c1nn[nH]n1 616642430 347142294 /nfs/dbraw/zinc/14/22/94/347142294.db2.gz KPHSOYMDXGLXRP-BYPYZUCNSA-N 0 1 198.186 -1.348 10 0 AAAEMN N[C@@H]1CN(S(N)(=O)=O)CCO1 616644118 347143758 /nfs/dbraw/zinc/14/37/58/347143758.db2.gz OWNHWPPCAXEUAM-BYPYZUCNSA-N 0 1 181.217 -2.193 10 0 AAAEMN NC(=O)N1CCO[C@H](N)C1 616643842 347143869 /nfs/dbraw/zinc/14/38/69/347143869.db2.gz CIZMKJCOCBSCGB-BYPYZUCNSA-N 0 1 145.162 -1.318 10 0 AAAEMN CS(=O)(=O)N1CCO[C@H](N)C1 616644129 347144052 /nfs/dbraw/zinc/14/40/52/347144052.db2.gz PIVHXNQNPBWSQH-YFKPBYRVSA-N 0 1 180.229 -1.437 10 0 AAAEMN CN[C@@H]1CN(S(C)(=O)=O)CCO1 616643812 347144322 /nfs/dbraw/zinc/14/43/22/347144322.db2.gz APEBJYHWOZPDIX-LURJTMIESA-N 0 1 194.256 -1.176 10 0 AAAEMN CN[C@@H]1CN(S(N)(=O)=O)CCO1 616644459 347144352 /nfs/dbraw/zinc/14/43/52/347144352.db2.gz YEHPSSRQAYGBLO-YFKPBYRVSA-N 0 1 195.244 -1.932 10 0 AAAEMN OCCN1CCO[C@@H](c2nn[nH]n2)C1 616644824 347144926 /nfs/dbraw/zinc/14/49/26/347144926.db2.gz JTEMCTTUTSDBCD-ZCFIWIBFSA-N 0 1 199.214 -1.435 10 0 AAAEMN CN[C@H]1CN(S(C)(=O)=O)CCO1 616644646 347145383 /nfs/dbraw/zinc/14/53/83/347145383.db2.gz APEBJYHWOZPDIX-ZCFIWIBFSA-N 0 1 194.256 -1.176 10 0 AAAEMN NC(=O)N1CCO[C@H](c2nn[nH]n2)C1 616644523 347145430 /nfs/dbraw/zinc/14/54/30/347145430.db2.gz ZASAOFIUAQIMNB-BYPYZUCNSA-N 0 1 198.186 -1.348 10 0 AAAEMN [NH3+]CCN1CCO[C@@H](c2nn[n-]n2)C1 616646183 347146148 /nfs/dbraw/zinc/14/61/48/347146148.db2.gz HSPPGDBOHWYQFF-ZCFIWIBFSA-N 0 1 198.230 -1.468 10 0 AAAEMN NC(=O)N1CCO[C@@H](N)C1 616645425 347145965 /nfs/dbraw/zinc/14/59/65/347145965.db2.gz CIZMKJCOCBSCGB-SCSAIBSYSA-N 0 1 145.162 -1.318 10 0 AAAEMN N[C@H]1CN(S(N)(=O)=O)CCO1 616646357 347146920 /nfs/dbraw/zinc/14/69/20/347146920.db2.gz OWNHWPPCAXEUAM-SCSAIBSYSA-N 0 1 181.217 -2.193 10 0 AAAEMN CS(=O)(=O)N1CCO[C@@H](N)C1 616646368 347146972 /nfs/dbraw/zinc/14/69/72/347146972.db2.gz PIVHXNQNPBWSQH-RXMQYKEDSA-N 0 1 180.229 -1.437 10 0 AAAEMN OCCN1CCO[C@H](c2nn[nH]n2)C1 616646589 347147026 /nfs/dbraw/zinc/14/70/26/347147026.db2.gz JTEMCTTUTSDBCD-LURJTMIESA-N 0 1 199.214 -1.435 10 0 AAAEMN NC(=O)N1CCO[C@@H](c2nn[nH]n2)C1 616647453 347147692 /nfs/dbraw/zinc/14/76/92/347147692.db2.gz ZASAOFIUAQIMNB-SCSAIBSYSA-N 0 1 198.186 -1.348 10 0 AAAEMN CN[C@H]1CN(S(N)(=O)=O)CCO1 616647434 347148113 /nfs/dbraw/zinc/14/81/13/347148113.db2.gz YEHPSSRQAYGBLO-RXMQYKEDSA-N 0 1 195.244 -1.932 10 0 AAAEMN [NH3+]CCN1CCO[C@H](c2nn[n-]n2)C1 616647721 347148178 /nfs/dbraw/zinc/14/81/78/347148178.db2.gz HSPPGDBOHWYQFF-LURJTMIESA-N 0 1 198.230 -1.468 10 0 AAAEMN CS(=O)(=O)N1CCCO[C@H](N)C1 616650226 347150992 /nfs/dbraw/zinc/15/09/92/347150992.db2.gz AUKSDCRXDNMMGI-LURJTMIESA-N 0 1 194.256 -1.047 10 0 AAAEMN N[C@@H]1CN(S(N)(=O)=O)CCCO1 616650284 347151133 /nfs/dbraw/zinc/15/11/33/347151133.db2.gz DZJYHNKPAGFSNH-YFKPBYRVSA-N 0 1 195.244 -1.803 10 0 AAAEMN NS(=O)(=O)[C@@H]1CNCCN1 616650862 347152090 /nfs/dbraw/zinc/15/20/90/347152090.db2.gz CPJYTOQKMJTZDC-SCSAIBSYSA-N 0 1 165.218 -2.206 10 0 AAAEMN NS(=O)(=O)N1CCN[C@@H](CO)C1 616654224 347154421 /nfs/dbraw/zinc/15/44/21/347154421.db2.gz OJHBOJYVDAUCGP-RXMQYKEDSA-N 0 1 195.244 -2.544 10 0 AAAEMN NC(=O)N1CCN[C@@H](CCO)C1 616654289 347154665 /nfs/dbraw/zinc/15/46/65/347154665.db2.gz PWLMXFHVKUXGJS-LURJTMIESA-N 0 1 173.216 -1.279 10 0 AAAEMN CS(=O)(=O)N1CCCO[C@@H](N)C1 616654412 347154866 /nfs/dbraw/zinc/15/48/66/347154866.db2.gz AUKSDCRXDNMMGI-ZCFIWIBFSA-N 0 1 194.256 -1.047 10 0 AAAEMN NC(=O)N1CCN[C@@H](c2nnc[nH]2)C1 616655197 347155367 /nfs/dbraw/zinc/15/53/67/347155367.db2.gz WVVSYBRBOQAKIP-RXMQYKEDSA-N 0 1 196.214 -1.170 10 0 AAAEMN NC(=O)N1CCN[C@@H](c2c[nH]nn2)C1 616655041 347155496 /nfs/dbraw/zinc/15/54/96/347155496.db2.gz SKVFSKPTEGCBHP-ZCFIWIBFSA-N 0 1 196.214 -1.170 10 0 AAAEMN [NH3+]CCN1CCN[C@@H](c2nnn[n-]2)C1 616654749 347155638 /nfs/dbraw/zinc/15/56/38/347155638.db2.gz OWYPEWVPSMHFOU-ZCFIWIBFSA-N 0 1 197.246 -1.895 10 0 AAAEMN [NH3+]CCN1CCN[C@@H](c2nn[n-]n2)C1 616654749 347155642 /nfs/dbraw/zinc/15/56/42/347155642.db2.gz OWYPEWVPSMHFOU-ZCFIWIBFSA-N 0 1 197.246 -1.895 10 0 AAAEMN NC(=O)N1CCN[C@@H](c2nn[nH]n2)C1 616655733 347156330 /nfs/dbraw/zinc/15/63/30/347156330.db2.gz ZXEUUUYTHBQWKN-SCSAIBSYSA-N 0 1 197.202 -1.775 10 0 AAAEMN N[C@H]1CN(S(N)(=O)=O)CCCO1 616657595 347159231 /nfs/dbraw/zinc/15/92/31/347159231.db2.gz DZJYHNKPAGFSNH-RXMQYKEDSA-N 0 1 195.244 -1.803 10 0 AAAEMN C1COC[C@@H](c2nnn[n-]2)C[NH2+]1 616661683 347162931 /nfs/dbraw/zinc/16/29/31/347162931.db2.gz XSMWCBFKCHZZBO-YFKPBYRVSA-N 0 1 169.188 -1.097 10 0 AAAEMN C1COC[C@H](c2nnn[n-]2)C[NH2+]1 616664218 347164074 /nfs/dbraw/zinc/16/40/74/347164074.db2.gz XSMWCBFKCHZZBO-RXMQYKEDSA-N 0 1 169.188 -1.097 10 0 AAAEMN CN1CC(CN(C)C(=O)CC(N)=O)C1 618193083 347187977 /nfs/dbraw/zinc/18/79/77/347187977.db2.gz ILNCUSYKANSAFO-UHFFFAOYSA-N 0 1 199.254 -1.118 10 0 AAAEMN CN1CC(CN(C)C(=O)CO)C1 618191513 347187991 /nfs/dbraw/zinc/18/79/91/347187991.db2.gz GVFGUIWZKFAAQG-UHFFFAOYSA-N 0 1 172.228 -1.001 10 0 AAAEMN CNC(=O)CN(C)[C@H]1C[C@@H](C(N)=O)C1 626037530 347295300 /nfs/dbraw/zinc/29/53/00/347295300.db2.gz SPZVVFALQAPNSM-KNVOCYPGSA-N 0 1 199.254 -1.072 10 0 AAAEMN CN(CC(N)=O)[C@H]1C[C@@H](C(N)=O)C1 626037074 347296040 /nfs/dbraw/zinc/29/60/40/347296040.db2.gz YFBKNEBNWJMIKG-OLQVQODUSA-N 0 1 185.227 -1.333 10 0 AAAEMN CN(C)CC(=O)N[C@H]1C[C@H](C(N)=O)C1 628779165 347323138 /nfs/dbraw/zinc/32/31/38/347323138.db2.gz CIXXWZIDWNAAHR-LJGSYFOKSA-N 0 1 199.254 -1.072 10 0 AAAEMN OC[C@H]1N[C@H](CO)[C@@H](O)C(O)[C@@H]1O 5411407 351343607 /nfs/dbraw/zinc/34/36/07/351343607.db2.gz CLVUFWXGNIFGNC-KVTDHHQDSA-N 0 1 193.199 -3.606 10 0 AAAEMN O=S1(=O)C[C@H](O)[C@@H](NC2CC2)C1 11755852 351361292 /nfs/dbraw/zinc/36/12/92/351361292.db2.gz ZIINTXBQQWMMDG-BQBZGAKWSA-N 0 1 191.252 -1.104 10 0 AAAEMN CN1C[C@@H](O)C(O)[C@H](O)C1 14658034 351375942 /nfs/dbraw/zinc/37/59/42/351375942.db2.gz NIWAAFAPSNGUJF-RFZPGFLSSA-N 0 1 147.174 -1.986 10 0 AAAEMN OCC[N@H+]1C[C@H](O)[C@@H](O)[C@@H]1CO 15060555 351378071 /nfs/dbraw/zinc/37/80/71/351378071.db2.gz SPYQWYTVWZBEHS-ACZMJKKPSA-N 0 1 177.200 -2.623 10 0 AAAEMN C[C@@H]1O[C@H](N)[C@@H](O)[C@@H](O)[C@@H]1O 22059730 351411496 /nfs/dbraw/zinc/41/14/96/351411496.db2.gz UTVXFQMLZSPQLB-GNFDWLABSA-N 0 1 163.173 -2.227 10 0 in-vitro AAAEMN OC[C@@H]1CNC[C@@H](F)[C@@H]1O 36458622 351457522 /nfs/dbraw/zinc/45/75/22/351457522.db2.gz DQKZUKLPJVJMSG-KVQBGUIXSA-N 0 1 149.165 -1.103 10 0 AAAEMN OC[C@@H]1CNC[C@@H](F)[C@H]1O 36458620 351457602 /nfs/dbraw/zinc/45/76/02/351457602.db2.gz DQKZUKLPJVJMSG-JKUQZMGJSA-N 0 1 149.165 -1.103 10 0 AAAEMN OC[C@H]1CNC[C@@H](F)[C@@H]1O 36458621 351457663 /nfs/dbraw/zinc/45/76/63/351457663.db2.gz DQKZUKLPJVJMSG-HSUXUTPPSA-N 0 1 149.165 -1.103 10 0 AAAEMN O=S1(=O)C[C@@H](NC2CC2)[C@@H](O)C1 37487430 351469816 /nfs/dbraw/zinc/46/98/16/351469816.db2.gz ZIINTXBQQWMMDG-RQJHMYQMSA-N 0 1 191.252 -1.104 10 0 AAAEMN O=S1(=O)C[C@@H](O)[C@@H](NC2CC2)C1 37487432 351469898 /nfs/dbraw/zinc/46/98/98/351469898.db2.gz ZIINTXBQQWMMDG-NKWVEPMBSA-N 0 1 191.252 -1.104 10 0 AAAEMN O[C@H]1[C@@H]2CNC[C@@]3(CO[C@@H]13)O2 39059929 351487083 /nfs/dbraw/zinc/48/70/83/351487083.db2.gz TVNPWXAMACRKKV-AXMZGBSTSA-N 0 1 157.169 -1.513 10 0 AAAEMN CN(C)C(=O)[C@@H](N)CO 39077944 351488736 /nfs/dbraw/zinc/48/87/36/351488736.db2.gz PXABCZHNIITWIR-BYPYZUCNSA-N 0 1 132.163 -1.606 10 0 AAAEMN C[NH+](C)[C@@H](C[NH3+])C(=O)[O-] 39077994 351488998 /nfs/dbraw/zinc/48/89/98/351488998.db2.gz ZZVMKUHKJQQEES-BYPYZUCNSA-N 0 1 132.163 -1.040 10 0 AAAEMN C[NH+](C)[C@@H](CN)C(=O)[O-] 39077994 351489001 /nfs/dbraw/zinc/48/90/01/351489001.db2.gz ZZVMKUHKJQQEES-BYPYZUCNSA-N 0 1 132.163 -1.040 10 0 AAAEMN CC(C)(N[C@H]1COC[C@H]1O)C(N)=O 40674850 351508729 /nfs/dbraw/zinc/50/87/29/351508729.db2.gz SELOITIJHNLLBU-NTSWFWBYSA-N 0 1 188.227 -1.400 10 0 AAAEMN CC(C)(N[C@H]1COC[C@@H]1O)C(N)=O 40674848 351508858 /nfs/dbraw/zinc/50/88/58/351508858.db2.gz SELOITIJHNLLBU-WDSKDSINSA-N 0 1 188.227 -1.400 10 0 AAAEMN CC(C)(N[C@@H]1COC[C@H]1O)C(N)=O 40674849 351509017 /nfs/dbraw/zinc/50/90/17/351509017.db2.gz SELOITIJHNLLBU-PHDIDXHHSA-N 0 1 188.227 -1.400 10 0 AAAEMN C[C@@H]1O[C@H](N)[C@H](O)[C@@H](O)[C@@H]1O 65742720 351592749 /nfs/dbraw/zinc/59/27/49/351592749.db2.gz UTVXFQMLZSPQLB-ZSNZIGRDSA-N 0 1 163.173 -2.227 10 0 in-vitro AAAEMN OC[C@H]1CNC[C@H](F)[C@@H]1O 100310058 351694665 /nfs/dbraw/zinc/69/46/65/351694665.db2.gz DQKZUKLPJVJMSG-NGJCXOISSA-N 0 1 149.165 -1.103 10 0 AAAEMN OC[C@@H]1CNC[C@H](F)[C@@H]1O 100310056 351694689 /nfs/dbraw/zinc/69/46/89/351694689.db2.gz DQKZUKLPJVJMSG-HCWXCVPCSA-N 0 1 149.165 -1.103 10 0 AAAEMN CC(C(=O)NC(N)=O)S(C)(=O)=O 167979095 351769108 /nfs/dbraw/zinc/76/91/08/351769108.db2.gz JWMPNCXGJXUIMF-VKHMYHEASA-N 0 1 194.212 -1.386 10 0 AAAEMN CC(C(=O)NC(N)=O)S(C)(=O)=O 167979195 351769195 /nfs/dbraw/zinc/76/91/95/351769195.db2.gz JWMPNCXGJXUIMF-GSVOUGTGSA-N 0 1 194.212 -1.386 10 0 AAAEMN C[C@@H]1O[C@H](N)[C@H](O)[C@@H](O)[C@H]1O 252014368 351837510 /nfs/dbraw/zinc/83/75/10/351837510.db2.gz UTVXFQMLZSPQLB-XKTQNOIPSA-N 0 1 163.173 -2.227 10 0 in-vitro AAAEMN CN1CCN[C@@H]2CS(=O)(=O)C[C@H]21 253495921 351846035 /nfs/dbraw/zinc/84/60/35/351846035.db2.gz WBWUZBIWPSLOKX-RNFRBKRXSA-N 0 1 190.268 -1.313 10 0 AAAEMN NNS(=O)(=O)c1ncc[nH]1 307415057 352010936 /nfs/dbraw/zinc/01/09/36/352010936.db2.gz XEGLCJPLASCMIK-UHFFFAOYSA-N 0 1 162.174 -1.438 10 0 AAAEMN NS(=O)(=O)NCc1c[nH]nn1 307521079 352019423 /nfs/dbraw/zinc/01/94/23/352019423.db2.gz SQCGQAGFIRSUEA-UHFFFAOYSA-N 0 1 177.189 -1.902 10 0 AAAEMN CN1CCOC2(CNC2)C1=O 409425034 352160945 /nfs/dbraw/zinc/16/09/45/352160945.db2.gz JBQBYXMGSAWTRF-UHFFFAOYSA-N 0 1 156.185 -1.183 10 0 AAAEMN Cn1nnnc1C1(O)CNC1 575449459 352208110 /nfs/dbraw/zinc/20/81/10/352208110.db2.gz LAMKMRSWYAAPIB-UHFFFAOYSA-N 0 1 155.161 -1.999 10 0 AAAEMN Cn1nnc([C@H](N)c2nn[nH]n2)n1 575449553 352208610 /nfs/dbraw/zinc/20/86/10/352208610.db2.gz BXRMKOPQLAOSEG-UWTATZPHSA-N 0 1 181.163 -2.229 10 0 AAAEMN Cn1nnc([C@@H](N)c2nn[nH]n2)n1 575449551 352208623 /nfs/dbraw/zinc/20/86/23/352208623.db2.gz BXRMKOPQLAOSEG-REOHCLBHSA-N 0 1 181.163 -2.229 10 0 AAAEMN O[C@H]1CON(Cc2nnc[nH]2)C1 575450704 352211220 /nfs/dbraw/zinc/21/12/20/352211220.db2.gz CUBRSLRNUVDKEY-RXMQYKEDSA-N 0 1 170.172 -1.087 10 0 AAAEMN NC(=O)NCC1(N)COC1 575453178 352218945 /nfs/dbraw/zinc/21/89/45/352218945.db2.gz SNVXMQZTXLSCSB-UHFFFAOYSA-N 0 1 145.162 -1.618 10 0 AAAEMN Cn1[nH]cnc1=Nc1nn[nH]n1 575453257 352219604 /nfs/dbraw/zinc/21/96/04/352219604.db2.gz DMVVCIAKEPTGFO-UHFFFAOYSA-N 0 1 166.148 -1.506 10 0 AAAEMN COC(=O)[C@H]1[C@@H](O)COC12CNC2 575453713 352221455 /nfs/dbraw/zinc/22/14/55/352221455.db2.gz BJXWLFHIWMQYOG-NTSWFWBYSA-N 0 1 187.195 -1.491 10 0 AAAEMN Cn1nnnc1[C@H](O)c1nnc[nH]1 575453739 352221768 /nfs/dbraw/zinc/22/17/68/352221768.db2.gz BCBAEEKQMXVSLF-GSVOUGTGSA-N 0 1 181.159 -1.590 10 0 AAAEMN COC(=O)[C@@H]1[C@@H](O)COC12CNC2 575453752 352221871 /nfs/dbraw/zinc/22/18/71/352221871.db2.gz BJXWLFHIWMQYOG-WDSKDSINSA-N 0 1 187.195 -1.491 10 0 AAAEMN COC(=O)[C@H]1[C@H](O)COC12CNC2 575453750 352221890 /nfs/dbraw/zinc/22/18/90/352221890.db2.gz BJXWLFHIWMQYOG-PHDIDXHHSA-N 0 1 187.195 -1.491 10 0 AAAEMN COC(=O)[C@@H]1[C@H](O)COC12CNC2 575453751 352221952 /nfs/dbraw/zinc/22/19/52/352221952.db2.gz BJXWLFHIWMQYOG-RITPCOANSA-N 0 1 187.195 -1.491 10 0 AAAEMN Cn1nnnc1[C@@H](O)c1nnc[nH]1 575453757 352222015 /nfs/dbraw/zinc/22/20/15/352222015.db2.gz BCBAEEKQMXVSLF-VKHMYHEASA-N 0 1 181.159 -1.590 10 0 AAAEMN Cn1cc(-n2nnnc2CN)nn1 575454227 352224039 /nfs/dbraw/zinc/22/40/39/352224039.db2.gz ZXKMHGXCTDRMCP-UHFFFAOYSA-N 0 1 180.175 -1.751 10 0 AAAEMN Cn1nnnc1[C@@H](N)CC1OCCO1 575456003 352228263 /nfs/dbraw/zinc/22/82/63/352228263.db2.gz MHRQWLJAAHUHGD-YFKPBYRVSA-N 0 1 199.214 -1.027 10 0 AAAEMN Cn1nnnc1[C@H](N)CC1OCCO1 575456002 352228528 /nfs/dbraw/zinc/22/85/28/352228528.db2.gz MHRQWLJAAHUHGD-RXMQYKEDSA-N 0 1 199.214 -1.027 10 0 AAAEMN NC(=O)NC(=O)c1ncn[nH]1 575456319 352229949 /nfs/dbraw/zinc/22/99/49/352229949.db2.gz XOFFDPQLUAHXBL-UHFFFAOYSA-N 0 1 155.117 -1.387 10 0 AAAEMN NC(=O)NC(=O)c1nc[nH]n1 575456319 352229952 /nfs/dbraw/zinc/22/99/52/352229952.db2.gz XOFFDPQLUAHXBL-UHFFFAOYSA-N 0 1 155.117 -1.387 10 0 AAAEMN Cn1cc(NS(N)(=O)=O)nn1 575456353 352229974 /nfs/dbraw/zinc/22/99/74/352229974.db2.gz JWCUSAFAJRDDJB-UHFFFAOYSA-N 0 1 177.189 -1.570 10 0 AAAEMN Cn1nnnc1[C@H](N)c1c[nH]nn1 575457674 352233281 /nfs/dbraw/zinc/23/32/81/352233281.db2.gz IYQYKVNWLOSFAV-SCSAIBSYSA-N 0 1 180.175 -1.624 10 0 AAAEMN Cn1nnnc1[C@@H](N)c1c[nH]nn1 575457673 352233404 /nfs/dbraw/zinc/23/34/04/352233404.db2.gz IYQYKVNWLOSFAV-BYPYZUCNSA-N 0 1 180.175 -1.624 10 0 AAAEMN CC(=O)NCC1(N)COC1 575458183 352235613 /nfs/dbraw/zinc/23/56/13/352235613.db2.gz YUZPHIRQEADCDN-UHFFFAOYSA-N 0 1 144.174 -1.150 10 0 AAAEMN O=C([O-])C1(O)C[NH+]([C@@H]2CCOC2)C1 575459610 352241387 /nfs/dbraw/zinc/24/13/87/352241387.db2.gz NYEZSSIRNGUCJM-ZCFIWIBFSA-N 0 1 187.195 -1.093 10 0 AAAEMN O=C([O-])C1(O)C[NH+]([C@H]2CCOC2)C1 575459609 352241513 /nfs/dbraw/zinc/24/15/13/352241513.db2.gz NYEZSSIRNGUCJM-LURJTMIESA-N 0 1 187.195 -1.093 10 0 AAAEMN O=C1C[C@@H](N[C@H]2CNOC2)CN1 575462676 352253004 /nfs/dbraw/zinc/25/30/04/352253004.db2.gz OGMINDOMYHYCQV-RITPCOANSA-N 0 1 171.200 -1.632 10 0 AAAEMN O=C1C[C@@H](N[C@@H]2CNOC2)CN1 575462675 352253070 /nfs/dbraw/zinc/25/30/70/352253070.db2.gz OGMINDOMYHYCQV-PHDIDXHHSA-N 0 1 171.200 -1.632 10 0 AAAEMN O=C1C[C@H](N[C@@H]2CNOC2)CN1 575462674 352253099 /nfs/dbraw/zinc/25/30/99/352253099.db2.gz OGMINDOMYHYCQV-NTSWFWBYSA-N 0 1 171.200 -1.632 10 0 AAAEMN O=C1C[C@H](N[C@H]2CNOC2)CN1 575462677 352253174 /nfs/dbraw/zinc/25/31/74/352253174.db2.gz OGMINDOMYHYCQV-WDSKDSINSA-N 0 1 171.200 -1.632 10 0 AAAEMN COC[C@@H](O)[C@@H]1COCCN1 575464488 352259057 /nfs/dbraw/zinc/25/90/57/352259057.db2.gz RLZAXAXZDTYXGQ-NKWVEPMBSA-N 0 1 161.201 -1.018 10 0 AAAEMN COC[C@H](O)[C@H]1COCCN1 575464491 352259084 /nfs/dbraw/zinc/25/90/84/352259084.db2.gz RLZAXAXZDTYXGQ-RQJHMYQMSA-N 0 1 161.201 -1.018 10 0 AAAEMN COC[C@@H](O)[C@H]1COCCN1 575464489 352259095 /nfs/dbraw/zinc/25/90/95/352259095.db2.gz RLZAXAXZDTYXGQ-RNFRBKRXSA-N 0 1 161.201 -1.018 10 0 AAAEMN COC[C@H](O)[C@@H]1COCCN1 575464481 352259191 /nfs/dbraw/zinc/25/91/91/352259191.db2.gz RLZAXAXZDTYXGQ-BQBZGAKWSA-N 0 1 161.201 -1.018 10 0 AAAEMN Cn1c(CNC=O)n[nH]c1=O 575465582 352263915 /nfs/dbraw/zinc/26/39/15/352263915.db2.gz XAPJWPLGZGYYLU-UHFFFAOYSA-N 0 1 156.145 -1.233 10 0 AAAEMN N[C@@H]1CN([C@H]2CCOC[C@H]2O)C1=O 575466163 352266441 /nfs/dbraw/zinc/26/64/41/352266441.db2.gz BRRBKMDDPQHGFI-DSYKOEDSSA-N 0 1 186.211 -1.694 10 0 AAAEMN N[C@@H]1CN([C@@H]2CCOC[C@H]2O)C1=O 575466164 352266499 /nfs/dbraw/zinc/26/64/99/352266499.db2.gz BRRBKMDDPQHGFI-FSDSQADBSA-N 0 1 186.211 -1.694 10 0 AAAEMN N[C@@H]1CN([C@H]2CCOC[C@@H]2O)C1=O 575466166 352266975 /nfs/dbraw/zinc/26/69/75/352266975.db2.gz BRRBKMDDPQHGFI-VQVTYTSYSA-N 0 1 186.211 -1.694 10 0 AAAEMN NC(=O)[C@H](N)N=O 575466652 352267505 /nfs/dbraw/zinc/26/75/05/352267505.db2.gz WFIDXUXUTCUQRL-PVQJCKRUSA-N 0 1 103.081 -1.477 10 0 AAAEMN NC(=O)[C@@H](N)N=O 575466653 352267633 /nfs/dbraw/zinc/26/76/33/352267633.db2.gz WFIDXUXUTCUQRL-SFOWXEAESA-N 0 1 103.081 -1.477 10 0 AAAEMN O=C1CNCCN1Cc1nnc[nH]1 575466883 352268712 /nfs/dbraw/zinc/26/87/12/352268712.db2.gz QJWRIDHOFNFALN-UHFFFAOYSA-N 0 1 181.199 -1.264 10 0 AAAEMN CN1CC[C@@](N)(c2nnnn2C)C1 575467219 352270316 /nfs/dbraw/zinc/27/03/16/352270316.db2.gz LHSVHLPVQJTREV-ZETCQYMHSA-N 0 1 182.231 -1.300 10 0 AAAEMN CN1CC[C@](N)(c2nnnn2C)C1 575467218 352270384 /nfs/dbraw/zinc/27/03/84/352270384.db2.gz LHSVHLPVQJTREV-SSDOTTSWSA-N 0 1 182.231 -1.300 10 0 AAAEMN NC(=O)[C@H](N)Cc1cnns1 575467987 352272460 /nfs/dbraw/zinc/27/24/60/352272460.db2.gz GYFHVFYDNANGJG-SCSAIBSYSA-N 0 1 172.213 -1.107 10 0 AAAEMN NC(=O)[C@@H](N)Cc1cnns1 575467986 352272848 /nfs/dbraw/zinc/27/28/48/352272848.db2.gz GYFHVFYDNANGJG-BYPYZUCNSA-N 0 1 172.213 -1.107 10 0 AAAEMN CS(=O)(=O)NCC1(N)COC1 575468791 352276493 /nfs/dbraw/zinc/27/64/93/352276493.db2.gz LYLYPRCCRHAUHQ-UHFFFAOYSA-N 0 1 180.229 -1.737 10 0 AAAEMN Cn1cnn(Cc2nnc[nH]2)c1=O 575469025 352277765 /nfs/dbraw/zinc/27/77/65/352277765.db2.gz PXCWDUCJLKCOEU-UHFFFAOYSA-N 0 1 180.171 -1.252 10 0 AAAEMN NC(=O)[C@H](N)Cn1ccnn1 575469181 352278756 /nfs/dbraw/zinc/27/87/56/352278756.db2.gz GCECFDGOVKCPDK-SCSAIBSYSA-N 0 1 155.161 -1.909 10 0 AAAEMN NC(=O)[C@@H](N)Cn1ccnn1 575469180 352278801 /nfs/dbraw/zinc/27/88/01/352278801.db2.gz GCECFDGOVKCPDK-BYPYZUCNSA-N 0 1 155.161 -1.909 10 0 AAAEMN CN(C)C(=O)[C@@H]1CNCCN1C#N 575470457 352283470 /nfs/dbraw/zinc/28/34/70/352283470.db2.gz JTAVQOJTOCKIHK-ZETCQYMHSA-N 0 1 182.227 -1.171 10 0 AAAEMN CN(C)C(=O)[C@H]1CNCCN1C#N 575470456 352283485 /nfs/dbraw/zinc/28/34/85/352283485.db2.gz JTAVQOJTOCKIHK-SSDOTTSWSA-N 0 1 182.227 -1.171 10 0 AAAEMN Cn1nnnc1[C@H](N)c1nnc[nH]1 575485927 352333493 /nfs/dbraw/zinc/33/34/93/352333493.db2.gz DEKOYPABLWXDDX-GSVOUGTGSA-N 0 1 180.175 -1.624 10 0 AAAEMN Cn1nnnc1[C@@H](N)c1nnc[nH]1 575485928 352333651 /nfs/dbraw/zinc/33/36/51/352333651.db2.gz DEKOYPABLWXDDX-VKHMYHEASA-N 0 1 180.175 -1.624 10 0 AAAEMN CCNC(=O)[C@H]1CNCCN1C#N 575493850 352374792 /nfs/dbraw/zinc/37/47/92/352374792.db2.gz KAWIYQDIWXHAIQ-SSDOTTSWSA-N 0 1 182.227 -1.123 10 0 AAAEMN CCNC(=O)[C@@H]1CNCCN1C#N 575493854 352375008 /nfs/dbraw/zinc/37/50/08/352375008.db2.gz KAWIYQDIWXHAIQ-ZETCQYMHSA-N 0 1 182.227 -1.123 10 0 AAAEMN CNC(=O)[C@@H]1CNCCN1C#N 575494647 352379430 /nfs/dbraw/zinc/37/94/30/352379430.db2.gz VZRLZKKLVXDTQI-LURJTMIESA-N 0 1 168.200 -1.513 10 0 AAAEMN CNC(=O)[C@H]1CNCCN1C#N 575494652 352379760 /nfs/dbraw/zinc/37/97/60/352379760.db2.gz VZRLZKKLVXDTQI-ZCFIWIBFSA-N 0 1 168.200 -1.513 10 0 AAAEMN Cn1cnnc1-n1ncnc1CN 575496463 352386045 /nfs/dbraw/zinc/38/60/45/352386045.db2.gz LFELOJWWFHDQIH-UHFFFAOYSA-N 0 1 179.187 -1.146 10 0 AAAEMN Nc1n[nH]c(NC2CC(CO)C2)n1 575505316 352430252 /nfs/dbraw/zinc/43/02/52/352430252.db2.gz SNCWDHLWQPHDBB-UHFFFAOYSA-N 0 1 183.215 -1.178 10 0 AAAEMN N[C@H]1CN(C2CC(CO)C2)C1=O 575505173 352430349 /nfs/dbraw/zinc/43/03/49/352430349.db2.gz MEBZZRCVYIIVSE-AHXFUIDQSA-N 0 1 170.212 -1.073 10 0 AAAEMN N[C@@H]1CN(C2CC(CO)C2)C1=O 575505174 352430399 /nfs/dbraw/zinc/43/03/99/352430399.db2.gz MEBZZRCVYIIVSE-KPGICGJXSA-N 0 1 170.212 -1.073 10 0 AAAEMN CNC(=O)CN1CCNCCC1=O 575510258 352459139 /nfs/dbraw/zinc/45/91/39/352459139.db2.gz YUAUPRWHVMXORC-UHFFFAOYSA-N 0 1 185.227 -1.446 10 0 AAAEMN NCC(=O)N[C@H]1CCNC1=O 575518049 352499925 /nfs/dbraw/zinc/49/99/25/352499925.db2.gz CUKNWEIHYAHOLO-BYPYZUCNSA-N 0 1 157.173 -2.050 10 0 AAAEMN NC1(C(=O)N[C@H]2CCNC2=O)CC1 575518231 352501582 /nfs/dbraw/zinc/50/15/82/352501582.db2.gz RTRYPKIZRYYAPK-YFKPBYRVSA-N 0 1 183.211 -1.518 10 0 AAAEMN Cn1c(CNC(N)=O)n[nH]c1=O 575524505 352530644 /nfs/dbraw/zinc/53/06/44/352530644.db2.gz CPSRRIIUZOFQRW-UHFFFAOYSA-N 0 1 171.160 -1.311 10 0 AAAEMN CNC(=O)NCc1n[nH]c(=O)n1C 575524564 352530735 /nfs/dbraw/zinc/53/07/35/352530735.db2.gz DYSFSMRMICMVGP-UHFFFAOYSA-N 0 1 185.187 -1.050 10 0 AAAEMN O=C1NCC[C@@H]1N[C@H]1COC[C@@H]1O 575524769 352531088 /nfs/dbraw/zinc/53/10/88/352531088.db2.gz SWEBUDUZLGISMC-ACZMJKKPSA-N 0 1 186.211 -1.776 10 0 AAAEMN O=C1NCC[C@@H]1N[C@@H]1COC[C@H]1O 575524778 352531120 /nfs/dbraw/zinc/53/11/20/352531120.db2.gz SWEBUDUZLGISMC-RRKCRQDMSA-N 0 1 186.211 -1.776 10 0 AAAEMN O=C1NCC[C@@H]1N[C@@H]1COC[C@@H]1O 575524780 352531170 /nfs/dbraw/zinc/53/11/70/352531170.db2.gz SWEBUDUZLGISMC-XVMARJQXSA-N 0 1 186.211 -1.776 10 0 AAAEMN O=C1NCC[C@@H]1N[C@H]1COC[C@H]1O 575524777 352531243 /nfs/dbraw/zinc/53/12/43/352531243.db2.gz SWEBUDUZLGISMC-LYFYHCNISA-N 0 1 186.211 -1.776 10 0 AAAEMN NCC(=O)N[C@@H]1CCNC1=O 575525229 352533413 /nfs/dbraw/zinc/53/34/13/352533413.db2.gz CUKNWEIHYAHOLO-SCSAIBSYSA-N 0 1 157.173 -2.050 10 0 AAAEMN N[C@H]1CN([C@H]2CCNC2=O)C1=O 575525649 352536019 /nfs/dbraw/zinc/53/60/19/352536019.db2.gz IHLDITBWFQPOAJ-WHFBIAKZSA-N 0 1 169.184 -1.956 10 0 AAAEMN N[C@@H]1CN([C@H]2CCNC2=O)C1=O 575525648 352536133 /nfs/dbraw/zinc/53/61/33/352536133.db2.gz IHLDITBWFQPOAJ-UHNVWZDZSA-N 0 1 169.184 -1.956 10 0 AAAEMN N[C@H]1CN([C@@H]2CCNC2=O)C1=O 575525645 352536176 /nfs/dbraw/zinc/53/61/76/352536176.db2.gz IHLDITBWFQPOAJ-CRCLSJGQSA-N 0 1 169.184 -1.956 10 0 AAAEMN Cn1c(CNC(N)=S)n[nH]c1=O 575526085 352538776 /nfs/dbraw/zinc/53/87/76/352538776.db2.gz QITAJNMJATUBKE-UHFFFAOYSA-N 0 1 187.228 -1.146 10 0 AAAEMN N=NC(N)NCCN1CCC1 575526151 352538792 /nfs/dbraw/zinc/53/87/92/352538792.db2.gz PITFYKQHQQJFRY-UHFFFAOYSA-N 0 1 157.221 -1.320 10 0 AAAEMN NC1(C(=O)N[C@@H]2CCNC2=O)CC1 575526440 352539284 /nfs/dbraw/zinc/53/92/84/352539284.db2.gz RTRYPKIZRYYAPK-RXMQYKEDSA-N 0 1 183.211 -1.518 10 0 AAAEMN Cn1c(CNC(N)N=N)n[nH]c1=O 575526556 352540286 /nfs/dbraw/zinc/54/02/86/352540286.db2.gz VNBLDWGJIAUPGD-UHFFFAOYSA-N 0 1 185.191 -1.992 10 0 AAAEMN O=C1NCC[C@H]1N[C@@H]1COC[C@H]1O 575529149 352550552 /nfs/dbraw/zinc/55/05/52/352550552.db2.gz SWEBUDUZLGISMC-FSDSQADBSA-N 0 1 186.211 -1.776 10 0 AAAEMN N=C(NO)[C@H]1COCCN1 575538352 352594436 /nfs/dbraw/zinc/59/44/36/352594436.db2.gz PUXXNDGVWVIQKI-SCSAIBSYSA-N 0 1 145.162 -1.069 10 0 AAAEMN Cn1nnnc1CC(=O)CN 575539789 352601535 /nfs/dbraw/zinc/60/15/35/352601535.db2.gz DVCSMMRFDRBNDZ-UHFFFAOYSA-N 0 1 155.161 -1.720 10 0 AAAEMN Cn1cc(-n2cc(CN)nn2)nn1 575550632 352638631 /nfs/dbraw/zinc/63/86/31/352638631.db2.gz SIBWHJUGTDPFPQ-UHFFFAOYSA-N 0 1 179.187 -1.146 10 0 AAAEMN CN(Cc1nn[nH]n1)[S@@](C)=O 575552109 352644365 /nfs/dbraw/zinc/64/43/65/352644365.db2.gz QYHJFCAECMYMNL-LLVKDONJSA-N 0 1 175.217 -1.075 10 0 AAAEMN CN(Cc1nn[nH]n1)[S@](C)=O 575552110 352644548 /nfs/dbraw/zinc/64/45/48/352644548.db2.gz QYHJFCAECMYMNL-NSHDSACASA-N 0 1 175.217 -1.075 10 0 AAAEMN CNNS(=O)(=O)c1ncc[nH]1 575555132 352655146 /nfs/dbraw/zinc/65/51/46/352655146.db2.gz XOZDTWUOPZNWIK-UHFFFAOYSA-N 0 1 176.201 -1.178 10 0 AAAEMN O=C([O-])c1noc(C2(O)C[NH2+]C2)n1 575556614 352660601 /nfs/dbraw/zinc/66/06/01/352660601.db2.gz JNHIFPAPLWDHNF-UHFFFAOYSA-N 0 1 185.139 -1.441 10 0 AAAEMN OC1(c2nnc[n-]2)C[NH2+]C1 575556939 352661753 /nfs/dbraw/zinc/66/17/53/352661753.db2.gz FSWISQONMAUJQE-UHFFFAOYSA-N 0 1 140.146 -1.405 10 0 AAAEMN OC1(c2nc[nH]n2)CNC1 575556939 352661756 /nfs/dbraw/zinc/66/17/56/352661756.db2.gz FSWISQONMAUJQE-UHFFFAOYSA-N 0 1 140.146 -1.405 10 0 AAAEMN CN(C)c1n[nH]c(C2(O)CNC2)n1 575563487 352690747 /nfs/dbraw/zinc/69/07/47/352690747.db2.gz MWAJNQYGWZUTGA-UHFFFAOYSA-N 0 1 183.215 -1.339 10 0 AAAEMN Nc1nc(N)nc(C2(O)CNC2)n1 575563499 352690974 /nfs/dbraw/zinc/69/09/74/352690974.db2.gz NIUQUABTQZXGGC-UHFFFAOYSA-N 0 1 182.187 -2.512 10 0 AAAEMN O=C1NCC[C@@H]1N[C@@H]1CCNC1=O 575564171 352694116 /nfs/dbraw/zinc/69/41/16/352694116.db2.gz CRWSBNHWYNGLOG-OLQVQODUSA-N 0 1 183.211 -1.647 10 0 AAAEMN O=C1NCC[C@@H]1N[C@H]1CCNC1=O 575564173 352694943 /nfs/dbraw/zinc/69/49/43/352694943.db2.gz CRWSBNHWYNGLOG-WDSKDSINSA-N 0 1 183.211 -1.647 10 0 AAAEMN O=C1NCC[C@H]1N[C@@H]1CCNC1=O 575564172 352695048 /nfs/dbraw/zinc/69/50/48/352695048.db2.gz CRWSBNHWYNGLOG-PHDIDXHHSA-N 0 1 183.211 -1.647 10 0 AAAEMN O[C@@H]1CON(Cc2nnc[nH]2)C1 575564326 352695684 /nfs/dbraw/zinc/69/56/84/352695684.db2.gz CUBRSLRNUVDKEY-YFKPBYRVSA-N 0 1 170.172 -1.087 10 0 AAAEMN Cn1cnnc1CC(=O)CN 575565057 352699270 /nfs/dbraw/zinc/69/92/70/352699270.db2.gz LLDFZZXJJRPTOD-UHFFFAOYSA-N 0 1 154.173 -1.115 10 0 AAAEMN O=C1C[C@@H](N[C@H]2CCNC2=O)CN1 575566341 352706312 /nfs/dbraw/zinc/70/63/12/352706312.db2.gz UQJOWEGHDITWRQ-RITPCOANSA-N 0 1 183.211 -1.647 10 0 AAAEMN O=C1C[C@@H](N[C@@H]2CCNC2=O)CN1 575566340 352706533 /nfs/dbraw/zinc/70/65/33/352706533.db2.gz UQJOWEGHDITWRQ-PHDIDXHHSA-N 0 1 183.211 -1.647 10 0 AAAEMN O=C1C[C@H](N[C@@H]2CCNC2=O)CN1 575566339 352706644 /nfs/dbraw/zinc/70/66/44/352706644.db2.gz UQJOWEGHDITWRQ-NTSWFWBYSA-N 0 1 183.211 -1.647 10 0 AAAEMN O=C1C[C@H](N[C@H]2CCNC2=O)CN1 575566342 352706662 /nfs/dbraw/zinc/70/66/62/352706662.db2.gz UQJOWEGHDITWRQ-WDSKDSINSA-N 0 1 183.211 -1.647 10 0 AAAEMN CNC(=O)[C@@H](N)N=O 575566537 352707925 /nfs/dbraw/zinc/70/79/25/352707925.db2.gz TYNAWLQQBHYCGW-REOHCLBHSA-N 0 1 117.108 -1.216 10 0 AAAEMN CNC(=O)[C@H](N)N=O 575566543 352708074 /nfs/dbraw/zinc/70/80/74/352708074.db2.gz TYNAWLQQBHYCGW-UWTATZPHSA-N 0 1 117.108 -1.216 10 0 AAAEMN CN1CC(C(=O)NC(N)=O)=NC1=O 575566965 352709253 /nfs/dbraw/zinc/70/92/53/352709253.db2.gz ADWAJCPSLAXBNM-UHFFFAOYSA-N 0 1 184.155 -1.066 10 0 AAAEMN CN(C)C1CN(c2nn[nH]n2)C1 575566962 352709458 /nfs/dbraw/zinc/70/94/58/352709458.db2.gz ZLOVBIBGWIZPLI-UHFFFAOYSA-N 0 1 168.204 -1.050 10 0 AAAEMN N#CNC1(CCO)CNC1 575567347 352711336 /nfs/dbraw/zinc/71/13/36/352711336.db2.gz HWPVGFMKIIEVCF-UHFFFAOYSA-N 0 1 141.174 -1.219 10 0 AAAEMN CN1CC(N[C@@H]2CCNC2=O)C1 575567572 352712028 /nfs/dbraw/zinc/71/20/28/352712028.db2.gz YRUKJBMMTQGWHJ-SSDOTTSWSA-N 0 1 169.228 -1.222 10 0 AAAEMN CN1CC(N[C@H]2CCNC2=O)C1 575567574 352712121 /nfs/dbraw/zinc/71/21/21/352712121.db2.gz YRUKJBMMTQGWHJ-ZETCQYMHSA-N 0 1 169.228 -1.222 10 0 AAAEMN N#CN1CCNC[C@@H]1C(N)=O 575570438 352725443 /nfs/dbraw/zinc/72/54/43/352725443.db2.gz SKZCCWKKNPHQTB-RXMQYKEDSA-N 0 1 154.173 -1.773 10 0 AAAEMN N#CN1CCNC[C@H]1C(N)=O 575570451 352725660 /nfs/dbraw/zinc/72/56/60/352725660.db2.gz SKZCCWKKNPHQTB-YFKPBYRVSA-N 0 1 154.173 -1.773 10 0 AAAEMN O[C@@H]1COC[C@@H]1N[C@@H]1CNOC1 575571563 352730874 /nfs/dbraw/zinc/73/08/74/352730874.db2.gz QBGZLMJUGRFROU-DSYKOEDSSA-N 0 1 174.200 -1.761 10 0 AAAEMN O[C@@H]1COC[C@H]1N[C@H]1CNOC1 575571567 352731336 /nfs/dbraw/zinc/73/13/36/352731336.db2.gz QBGZLMJUGRFROU-RRKCRQDMSA-N 0 1 174.200 -1.761 10 0 AAAEMN O[C@@H]1COC[C@H]1N[C@@H]1CNOC1 575571565 352731362 /nfs/dbraw/zinc/73/13/62/352731362.db2.gz QBGZLMJUGRFROU-FSDSQADBSA-N 0 1 174.200 -1.761 10 0 AAAEMN O=C1[N-]OC[C@@H]1[NH2+][C@@H]1CNOC1 575573056 352739299 /nfs/dbraw/zinc/73/92/99/352739299.db2.gz YORCQBKPYUMVAY-UHNVWZDZSA-N 0 1 173.172 -2.091 10 0 AAAEMN O=C1[N-]OC[C@H]1[NH2+][C@H]1CNOC1 575573054 352739424 /nfs/dbraw/zinc/73/94/24/352739424.db2.gz YORCQBKPYUMVAY-CRCLSJGQSA-N 0 1 173.172 -2.091 10 0 AAAEMN O=C1[N-]OC[C@@H]1[NH2+][C@H]1CNOC1 575573068 352739447 /nfs/dbraw/zinc/73/94/47/352739447.db2.gz YORCQBKPYUMVAY-WHFBIAKZSA-N 0 1 173.172 -2.091 10 0 AAAEMN O=C1[N-]OC[C@H]1[NH2+][C@@H]1CNOC1 575573055 352739565 /nfs/dbraw/zinc/73/95/65/352739565.db2.gz YORCQBKPYUMVAY-RFZPGFLSSA-N 0 1 173.172 -2.091 10 0 AAAEMN Cc1nnc(C(=O)NC(N)=O)[nH]1 575574576 352746672 /nfs/dbraw/zinc/74/66/72/352746672.db2.gz ALZRDHGAHLBFKB-UHFFFAOYSA-N 0 1 169.144 -1.078 10 0 AAAEMN OC1CN(Cc2nnc[nH]2)C1 575576462 352756670 /nfs/dbraw/zinc/75/66/70/352756670.db2.gz WDHOYJFOELMGRY-UHFFFAOYSA-N 0 1 154.173 -1.019 10 0 AAAEMN CN(Cc1nn[nH]n1)C(N)=S 575576536 352756999 /nfs/dbraw/zinc/75/69/99/352756999.db2.gz IBQLPPQWZXOUFJ-UHFFFAOYSA-N 0 1 172.217 -1.125 10 0 AAAEMN CN1C[C@@H](N[C@@H]2CNOC2)CC1=O 575578807 352769249 /nfs/dbraw/zinc/76/92/49/352769249.db2.gz ILTRAUXYNUWLMF-NKWVEPMBSA-N 0 1 185.227 -1.290 10 0 AAAEMN CN1C[C@H](N[C@H]2CNOC2)CC1=O 575578809 352769420 /nfs/dbraw/zinc/76/94/20/352769420.db2.gz ILTRAUXYNUWLMF-RQJHMYQMSA-N 0 1 185.227 -1.290 10 0 AAAEMN CN1C[C@H](N[C@@H]2CNOC2)CC1=O 575578808 352769436 /nfs/dbraw/zinc/76/94/36/352769436.db2.gz ILTRAUXYNUWLMF-RNFRBKRXSA-N 0 1 185.227 -1.290 10 0 AAAEMN CN1C[C@@H](N[C@H]2CNOC2)CC1=O 575578805 352769514 /nfs/dbraw/zinc/76/95/14/352769514.db2.gz ILTRAUXYNUWLMF-BQBZGAKWSA-N 0 1 185.227 -1.290 10 0 AAAEMN O[C@@H]1CN(Cc2nnc[nH]2)C[C@H]1O 575585367 352801675 /nfs/dbraw/zinc/80/16/75/352801675.db2.gz QSMWQHIUIWVVET-PHDIDXHHSA-N 0 1 184.199 -1.658 10 0 AAAEMN O[C@H]1CN(Cc2nnc[nH]2)C[C@@H]1O 575585368 352801827 /nfs/dbraw/zinc/80/18/27/352801827.db2.gz QSMWQHIUIWVVET-WDSKDSINSA-N 0 1 184.199 -1.658 10 0 AAAEMN Cn1cc(NC(=O)CN)nn1 575585704 352803710 /nfs/dbraw/zinc/80/37/10/352803710.db2.gz LBSZTLGEOHTJSM-UHFFFAOYSA-N 0 1 155.161 -1.288 10 0 AAAEMN O=C([O-])C1(O)C[NH+](CCO)C1 575587437 352811953 /nfs/dbraw/zinc/81/19/53/352811953.db2.gz DMRRXTLAHJMCRS-UHFFFAOYSA-N 0 1 161.157 -1.890 10 0 AAAEMN O=C([O-])C1(O)C[NH+]([C@H]2CC[C@H]2O)C1 575589271 352822049 /nfs/dbraw/zinc/82/20/49/352822049.db2.gz BBHXFNGXLXGTLA-NTSWFWBYSA-N 0 1 187.195 -1.359 10 0 AAAEMN O=C([O-])C1(O)C[NH+]([C@@H]2CC[C@@H]2O)C1 575589287 352822336 /nfs/dbraw/zinc/82/23/36/352822336.db2.gz BBHXFNGXLXGTLA-RITPCOANSA-N 0 1 187.195 -1.359 10 0 AAAEMN O=C([O-])C1(O)C[NH+]([C@H]2CC[C@@H]2O)C1 575589288 352822250 /nfs/dbraw/zinc/82/22/50/352822250.db2.gz BBHXFNGXLXGTLA-WDSKDSINSA-N 0 1 187.195 -1.359 10 0 AAAEMN O=C([O-])C1(O)C[NH+]([C@@H]2CC[C@H]2O)C1 575589277 352822483 /nfs/dbraw/zinc/82/24/83/352822483.db2.gz BBHXFNGXLXGTLA-PHDIDXHHSA-N 0 1 187.195 -1.359 10 0 AAAEMN NC1(CN2C(=O)CNC2=O)COC1 575590857 352829692 /nfs/dbraw/zinc/82/96/92/352829692.db2.gz IAAVOGXYQOABET-UHFFFAOYSA-N 0 1 185.183 -1.734 10 0 AAAEMN NC1(CN2CN=NC2=O)COC1 575591057 352830810 /nfs/dbraw/zinc/83/08/10/352830810.db2.gz JUQKUKLRKKMPEW-UHFFFAOYSA-N 0 1 170.172 -1.289 10 0 AAAEMN NC1(CNS(N)(=O)=O)COC1 575591523 352832763 /nfs/dbraw/zinc/83/27/63/352832763.db2.gz LAPUBZAMQRBUQG-UHFFFAOYSA-N 0 1 181.217 -2.493 10 0 AAAEMN NC1(CN2C(=O)CCC2=O)COC1 575591550 352832771 /nfs/dbraw/zinc/83/27/71/352832771.db2.gz LKIACVILAPDLJK-UHFFFAOYSA-N 0 1 184.195 -1.137 10 0 AAAEMN CNC(=O)NCC1(N)COC1 575592251 352836436 /nfs/dbraw/zinc/83/64/36/352836436.db2.gz PJEQIEKZTGDXMM-UHFFFAOYSA-N 0 1 159.189 -1.357 10 0 AAAEMN NC1(CN2CCNC2=O)COC1 575592393 352838256 /nfs/dbraw/zinc/83/82/56/352838256.db2.gz RCKCYJKSCKTXDS-UHFFFAOYSA-N 0 1 171.200 -1.261 10 0 AAAEMN CC(=O)N1CC[NH2+]C[C@H]1c1nnn[n-]1 616638944 352931973 /nfs/dbraw/zinc/93/19/73/352931973.db2.gz OIPLMBFHBOBHHM-LURJTMIESA-N 0 1 196.214 -1.308 10 0 AAAEMN NC(=O)N1CCNC[C@H]1c1nnc[nH]1 616638934 352932041 /nfs/dbraw/zinc/93/20/41/352932041.db2.gz NWCZVULXAOUPGP-YFKPBYRVSA-N 0 1 196.214 -1.170 10 0 AAAEMN OCCN1CCOC[C@@H]1c1nn[nH]n1 616639151 352932681 /nfs/dbraw/zinc/93/26/81/352932681.db2.gz MCTKSSVDWRFOQH-ZCFIWIBFSA-N 0 1 199.214 -1.435 10 0 AAAEMN NN[C@@H]1C=CCN1 307140897 371774412 /nfs/dbraw/zinc/77/44/12/371774412.db2.gz JHCWVQLZINUYFY-SCSAIBSYSA-N 0 1 99.137 -1.065 10 0 AAAEMN NN[C@H]1C=CCN1 307140895 371774084 /nfs/dbraw/zinc/77/40/84/371774084.db2.gz JHCWVQLZINUYFY-BYPYZUCNSA-N 0 1 99.137 -1.065 10 0 AAAEMN CN(N)S(=O)(=O)c1ncc[nH]1 575566704 371830658 /nfs/dbraw/zinc/83/06/58/371830658.db2.gz QVGVYCPUEBPNJF-UHFFFAOYSA-N 0 1 176.201 -1.096 10 0 AAAEMN C[C@@H](C[NH2+]CC(=O)[O-])[NH2+]CC(=O)[O-] 196290384 375403325 /nfs/dbraw/zinc/40/33/25/375403325.db2.gz SUYIBJFGAOPLGD-YFKPBYRVSA-N 0 1 190.199 -1.277 10 0 AAAEMN C[C@H](C[NH2+]CC(=O)[O-])[NH2+]CC(=O)[O-] 196290392 375403348 /nfs/dbraw/zinc/40/33/48/375403348.db2.gz SUYIBJFGAOPLGD-RXMQYKEDSA-N 0 1 190.199 -1.277 10 0 AAAEMN C[C@H]1CN(C[C@@H](N)C(N)=O)CCO1 222916663 375421909 /nfs/dbraw/zinc/42/19/09/375421909.db2.gz ZKDIACBURLYDPY-NKWVEPMBSA-N 0 1 187.243 -1.480 10 0 AAAEMN C[C@@H]1CN(C[C@@H](N)C(N)=O)CCO1 222916616 375421950 /nfs/dbraw/zinc/42/19/50/375421950.db2.gz ZKDIACBURLYDPY-RNFRBKRXSA-N 0 1 187.243 -1.480 10 0 AAAEMN Cn1nnnc1[C@@H](O)c1c[nH]nn1 575449658 375547885 /nfs/dbraw/zinc/54/78/85/375547885.db2.gz IZZVQUHKQCNZJI-BYPYZUCNSA-N 0 1 181.159 -1.590 10 0 AAAEMN Cn1nnnc1[C@H](O)c1c[nH]nn1 575449659 375548013 /nfs/dbraw/zinc/54/80/13/375548013.db2.gz IZZVQUHKQCNZJI-SCSAIBSYSA-N 0 1 181.159 -1.590 10 0 AAAEMN CNC(=O)CC(=O)N1CCN[C@H](C)C1 646323223 375588469 /nfs/dbraw/zinc/58/84/69/375588469.db2.gz NWIBBKUNIXSWDC-SSDOTTSWSA-N 0 1 199.254 -1.057 10 0 AAAEMN CNC(=O)CC(=O)N1CCN[C@@H](C)C1 646333181 375588624 /nfs/dbraw/zinc/58/86/24/375588624.db2.gz NWIBBKUNIXSWDC-ZETCQYMHSA-N 0 1 199.254 -1.057 10 0 AAAEMN CNC(=O)CC(=O)N1CCNC[C@@H]1C 646659385 375600204 /nfs/dbraw/zinc/60/02/04/375600204.db2.gz WGSKKVZWDWPCDO-ZETCQYMHSA-N 0 1 199.254 -1.057 10 0 AAAEMN CNC(=O)CC(=O)N1CCNC[C@H]1C 646659383 375600358 /nfs/dbraw/zinc/60/03/58/375600358.db2.gz WGSKKVZWDWPCDO-SSDOTTSWSA-N 0 1 199.254 -1.057 10 0 AAAEMN C[C@@H](NC(=O)CNC(=O)CN)C1CC1 37482119 409331002 /nfs/dbraw/zinc/33/10/02/409331002.db2.gz XBSNBCMILBGOEB-ZCFIWIBFSA-N 0 1 199.254 -1.024 10 0 AAAEMN C[C@H](NC(=O)CNC(=O)CN)C1CC1 37482118 409331701 /nfs/dbraw/zinc/33/17/01/409331701.db2.gz XBSNBCMILBGOEB-LURJTMIESA-N 0 1 199.254 -1.024 10 0 AAAEMN CN(C)CC(=O)N[C@H]1C[C@@H](C(N)=O)C1 652795110 409360196 /nfs/dbraw/zinc/36/01/96/409360196.db2.gz CIXXWZIDWNAAHR-KNVOCYPGSA-N 0 1 199.254 -1.072 10 0 AAAEMN CNC(=O)[C@@H](NC(=O)CN)C(C)C 108261924 409458334 /nfs/dbraw/zinc/45/83/34/409458334.db2.gz PTAWVEJNQJWODJ-ZETCQYMHSA-N 0 1 187.243 -1.168 10 0 AAAEMN CNC(=O)[C@H](NC(=O)CN)C(C)C 108261927 409459396 /nfs/dbraw/zinc/45/93/96/409459396.db2.gz PTAWVEJNQJWODJ-SSDOTTSWSA-N 0 1 187.243 -1.168 10 0 AAAEMN CNC(=O)[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O 203865819 409510379 /nfs/dbraw/zinc/51/03/79/409510379.db2.gz GGNKQBORJFBRFJ-MOJAZDJTSA-N 0 1 190.199 -3.213 10 0 AAAEMN C[C@@H]1CN(C(=O)CC(N)=O)CCN1 306271789 409550203 /nfs/dbraw/zinc/55/02/03/409550203.db2.gz UVNSCUVTMVMXOH-ZCFIWIBFSA-N 0 1 185.227 -1.318 10 0 AAAEMN C[C@H]1CNCCN1C(=O)CC(N)=O 306348168 409562547 /nfs/dbraw/zinc/56/25/47/409562547.db2.gz SFLQWBPGXAKHMP-LURJTMIESA-N 0 1 185.227 -1.318 10 0 AAAEMN C[C@H]1CN(C(=O)CC(N)=O)CCN1 306432823 409567695 /nfs/dbraw/zinc/56/76/95/409567695.db2.gz UVNSCUVTMVMXOH-LURJTMIESA-N 0 1 185.227 -1.318 10 0 AAAEMN O=C(N[C@@H]1CC12CC2)C1(O)CNC1 662820230 409757239 /nfs/dbraw/zinc/75/72/39/409757239.db2.gz RKYPKLYCOLJFNB-ZCFIWIBFSA-N 0 1 182.223 -1.011 10 0 AAAEMN O=C(N[C@H]1CC12CC2)C1(O)CNC1 662820229 409757983 /nfs/dbraw/zinc/75/79/83/409757983.db2.gz RKYPKLYCOLJFNB-LURJTMIESA-N 0 1 182.223 -1.011 10 0 AAAEMN C/C=C\CNC(=O)CNC(=O)CN 384977394 409921924 /nfs/dbraw/zinc/92/19/24/409921924.db2.gz JBSHLIUOZKJACA-IHWYPQMZSA-N 0 1 185.227 -1.246 10 0 AAAEMN C/C=C/CNC(=O)CNC(=O)CN 384977420 409922991 /nfs/dbraw/zinc/92/29/91/409922991.db2.gz JBSHLIUOZKJACA-NSCUHMNNSA-N 0 1 185.227 -1.246 10 0 AAAEMN c1nnc(CNc2nn[nH]n2)[nH]1 575450678 410053632 /nfs/dbraw/zinc/05/36/32/410053632.db2.gz AQGFTLALTPGPQU-UHFFFAOYSA-N 0 1 166.148 -1.070 10 0 AAAEMN C[C@@H](Nc1nn[nH]n1)c1nn[nH]n1 575459034 410055198 /nfs/dbraw/zinc/05/51/98/410055198.db2.gz UKSBUAAPTZHDAU-UWTATZPHSA-N 0 1 181.163 -1.114 10 0 AAAEMN C[C@H](Nc1nn[nH]n1)c1nn[nH]n1 575459031 410055983 /nfs/dbraw/zinc/05/59/83/410055983.db2.gz UKSBUAAPTZHDAU-REOHCLBHSA-N 0 1 181.163 -1.114 10 0 AAAEMN CN1CC(CNc2nn[nH]n2)C1 575458478 410056087 /nfs/dbraw/zinc/05/60/87/410056087.db2.gz VHRXEQQFHPMKSW-UHFFFAOYSA-N 0 1 168.204 -0.827 10 0 AAAEMN CCN1CC(Nc2nn[nH]n2)C1 575500086 410072152 /nfs/dbraw/zinc/07/21/52/410072152.db2.gz COWOZQGFRFEMLF-UHFFFAOYSA-N 0 1 168.204 -0.684 10 0 AAAEMN c1ncc(CNc2nn[nH]n2)[nH]1 575501693 410074292 /nfs/dbraw/zinc/07/42/92/410074292.db2.gz ORNTYLAJLXKUME-UHFFFAOYSA-N 0 1 165.160 -0.465 10 0 AAAEMN Cc1nc(CNc2nn[nH]n2)n[nH]1 575504385 410075417 /nfs/dbraw/zinc/07/54/17/410075417.db2.gz HOMVGTCKLIISNN-UHFFFAOYSA-N 0 1 180.175 -0.762 10 0 AAAEMN C[NH+]1CC([N-]c2nn[nH]n2)C1 575505308 410077967 /nfs/dbraw/zinc/07/79/67/410077967.db2.gz XVEIMQPIFVSRIN-UHFFFAOYSA-N 0 1 154.177 -1.074 10 0 AAAEMN C(Nc1nn[nH]n1)c1nn[nH]n1 575505298 410077990 /nfs/dbraw/zinc/07/79/90/410077990.db2.gz XJBAVDFFFLVSGT-UHFFFAOYSA-N 0 1 167.136 -1.675 10 0 AAAEMN C[C@H](Nc1nn[nH]n1)c1nnc[nH]1 575505686 410078249 /nfs/dbraw/zinc/07/82/49/410078249.db2.gz RDZNELNQKQPUBL-VKHMYHEASA-N 0 1 180.175 -0.509 10 0 AAAEMN C[C@@H](Nc1nn[nH]n1)c1nnc[nH]1 575505685 410078277 /nfs/dbraw/zinc/07/82/77/410078277.db2.gz RDZNELNQKQPUBL-GSVOUGTGSA-N 0 1 180.175 -0.509 10 0 AAAEMN NNc1ccc(CO)nn1 575546643 410099352 /nfs/dbraw/zinc/09/93/52/410099352.db2.gz XGHWEAFAKQITLF-UHFFFAOYSA-N 0 1 140.146 -0.746 10 0 AAAEMN NNc1nnc(Cn2ccnn2)s1 575559385 410102827 /nfs/dbraw/zinc/10/28/27/410102827.db2.gz RBOKAIYMBTUTCR-UHFFFAOYSA-N 0 1 197.227 -0.537 10 0 AAAEMN Nc1nnc(C2(O)CNC2)n1N 575563603 410104139 /nfs/dbraw/zinc/10/41/39/410104139.db2.gz PONBDWLZFWVFBT-UHFFFAOYSA-N 0 1 170.176 -2.635 10 0 AAAEMN Nc1n[nH]c(C2(O)CNC2)n1 575563986 410104179 /nfs/dbraw/zinc/10/41/79/410104179.db2.gz YPKNCGXOQOVZPR-UHFFFAOYSA-N 0 1 155.161 -1.822 10 0 AAAEMN CNS(=O)(=O)n1ccnc1N 575564065 410104256 /nfs/dbraw/zinc/10/42/56/410104256.db2.gz AWLVOWLLBOJRPK-UHFFFAOYSA-N 0 1 176.201 -1.222 10 0 AAAEMN CNc1nnc(C2(O)CNC2)n1C 575564014 410104294 /nfs/dbraw/zinc/10/42/94/410104294.db2.gz ZWORVZUGPCBMPT-UHFFFAOYSA-N 0 1 183.215 -1.352 10 0 AAAEMN COC(=O)C(=O)Nc1n[nH]c(C)n1 575564415 410104423 /nfs/dbraw/zinc/10/44/23/410104423.db2.gz OQXWPTNKKIZKLH-UHFFFAOYSA-N 0 1 184.155 -0.775 10 0 AAAEMN COC(=O)C(=O)Nc1nc(C)n[nH]1 575564415 410104431 /nfs/dbraw/zinc/10/44/31/410104431.db2.gz OQXWPTNKKIZKLH-UHFFFAOYSA-N 0 1 184.155 -0.775 10 0 AAAEMN C[C@H](N[C@H](C)C(=O)N(C)C)C(N)=O 35149277 572016612 /nfs/dbraw/zinc/01/66/12/572016612.db2.gz HEJJTJIRYDJLOW-NTSWFWBYSA-N 0 1 187.243 -1.074 10 0 AAAEMN N[C@@H](CO)C(=O)NCc1cncnc1 238579554 572830459 /nfs/dbraw/zinc/83/04/59/572830459.db2.gz MIAJKJLMOLXRJT-ZETCQYMHSA-N 0 1 196.210 -1.588 10 0 AAAEMN NN=c1ncnc(N2CCOCC2)[nH]1 104531835 572996348 /nfs/dbraw/zinc/99/63/48/572996348.db2.gz JPBJHHLBHMDAES-UHFFFAOYSA-N 0 1 196.214 -1.006 10 0 AAAEMN NN=c1cc(NCCO)[nH]c(N)n1 87897774 572996442 /nfs/dbraw/zinc/99/64/42/572996442.db2.gz LTSUGXJYJAWYIR-UHFFFAOYSA-N 0 1 184.203 -1.251 10 0 AAAEMN COC[C@H](N)C(=O)N[C@@H](C)CO 88002766 572916041 /nfs/dbraw/zinc/91/60/41/572916041.db2.gz ZMAGZNDQQFYJFM-WDSKDSINSA-N 0 1 176.216 -1.543 10 0 AAAEMN NC(=O)CONC[C@H](N)C(N)=O 236293494 572968212 /nfs/dbraw/zinc/96/82/12/572968212.db2.gz DUPLDEKRHJUDKE-VKHMYHEASA-N 0 1 176.176 -3.195 10 0 AAAEMN N[C@H](C(=O)[O-])[C@H](O)C[NH3+] 104641372 573111150 /nfs/dbraw/zinc/11/11/50/573111150.db2.gz ACWKOLUJJZRCNF-GBXIJSLDSA-N 0 1 134.135 -2.282 10 0 AAAEMN CC[C@@H](C)[C@H](NCC(N)=O)C(N)=O 308289714 573166706 /nfs/dbraw/zinc/16/67/06/573166706.db2.gz GIGVEKKMBKXXNM-VDTYLAMSSA-N 0 1 187.243 -1.039 10 0 AAAEMN CNC(=O)[C@@H](N)COC 82707721 573166819 /nfs/dbraw/zinc/16/68/19/573166819.db2.gz ATDYQZXQGJKPGK-BYPYZUCNSA-N 0 1 132.163 -1.294 10 0 AAAEMN O=C([O-])[C@@H]1C[NH2+]Cc2c1[nH][nH]c2=O 257962175 573184133 /nfs/dbraw/zinc/18/41/33/573184133.db2.gz XMXFRUVPEVACRG-SCSAIBSYSA-N 0 1 183.167 -1.026 10 0 AAAEMN O=C([O-])[C@H]1C[NH2+]Cc2c1[nH][nH]c2=O 257962172 573184401 /nfs/dbraw/zinc/18/44/01/573184401.db2.gz XMXFRUVPEVACRG-BYPYZUCNSA-N 0 1 183.167 -1.026 10 0 AAAEMN NN1CCNC1 104696361 573200057 /nfs/dbraw/zinc/20/00/57/573200057.db2.gz YBKTXQIYLSWGRH-UHFFFAOYSA-N 0 1 87.126 -1.277 10 0 AAAEMN C[C@@H]1NC(CO)(CO)CO1 104699085 573200143 /nfs/dbraw/zinc/20/01/43/573200143.db2.gz TYYRMNXKFIKCNU-RXMQYKEDSA-N 0 1 147.174 -1.324 10 0 AAAEMN C[C@H]1NC(CO)(CO)CO1 104699091 573200155 /nfs/dbraw/zinc/20/01/55/573200155.db2.gz TYYRMNXKFIKCNU-YFKPBYRVSA-N 0 1 147.174 -1.324 10 0 AAAEMN CC[C@]1(O)C(=O)NC(=O)N(C)C1=O 238310825 573202866 /nfs/dbraw/zinc/20/28/66/573202866.db2.gz DROQDVDNOFOYPJ-ZETCQYMHSA-N 0 1 186.167 -1.164 10 0 AAAEMN OC(O)C[C@@H]1NCCO1 104701452 573203070 /nfs/dbraw/zinc/20/30/70/573203070.db2.gz LFFHSPGASIXOIA-SCSAIBSYSA-N 0 1 133.147 -1.367 10 0 AAAEMN C[NH+](C)[C@H](O)C(=O)[O-] 104702309 573203336 /nfs/dbraw/zinc/20/33/36/573203336.db2.gz GANGMFBTSGBBRL-GSVOUGTGSA-N 0 1 119.120 -1.049 10 0 AAAEMN CC(=O)c1[nH]c(O)nc1O 104709127 573208971 /nfs/dbraw/zinc/20/89/71/573208971.db2.gz DRLLYEWRMACRFM-GSVOUGTGSA-N 0 1 142.114 -1.217 10 0 AAAEMN CNC(=O)c1c(O)[nH]c(=O)n1C 238316949 573247541 /nfs/dbraw/zinc/24/75/41/573247541.db2.gz FVPLHVLHYLFWHW-VKHMYHEASA-N 0 1 171.156 -1.717 10 0 AAAEMN COC(=O)C1=NOC[C@@H]2[C@@H](N)C(=O)N12 238317134 573247685 /nfs/dbraw/zinc/24/76/85/573247685.db2.gz DXOHWFDYPGGVIK-QWWZWVQMSA-N 0 1 199.166 -1.959 10 0 AAAEMN CC[C@@H]1N=c2nc[nH]c2=C(C(N)=O)N1 238317540 573247708 /nfs/dbraw/zinc/24/77/08/573247708.db2.gz DTBMSUUASZCOFM-BYPYZUCNSA-N 0 1 193.210 -2.038 10 0 AAAEMN C[C@@H]1CC[C@H]1NC(=O)CNC(=O)CN 308535437 573272121 /nfs/dbraw/zinc/27/21/21/573272121.db2.gz MDQKKYIICAQCTI-RNFRBKRXSA-N 0 1 199.254 -1.024 10 0 AAAEMN CO[C@@H]1CN2C(=O)[C@H](N)[C@@H]2CO1 238330049 573273922 /nfs/dbraw/zinc/27/39/22/573273922.db2.gz YTZDEAHRUFBSEW-HCWXCVPCSA-N 0 1 172.184 -1.473 10 0 AAAEMN Cn1ccc(NC[C@@H](N)C(N)=O)n1 236079835 573276404 /nfs/dbraw/zinc/27/64/04/573276404.db2.gz BGWVSSQSMJGGEZ-RXMQYKEDSA-N 0 1 183.215 -1.355 10 0 AAAEMN COCCNC1(C(N)=O)CNC1 86161379 573276415 /nfs/dbraw/zinc/27/64/15/573276415.db2.gz COIGANKPGZFLNP-UHFFFAOYSA-N 0 1 173.216 -1.950 10 0 AAAEMN CC(C)[C@H](N[C@@H]1CCNC1=O)C(N)=O 308541653 573291536 /nfs/dbraw/zinc/29/15/36/573291536.db2.gz UUNBMNDUJXJVNB-RQJHMYQMSA-N 0 1 199.254 -1.026 10 0 AAAEMN C[NH2+][C@H]1C(=O)N(C)C(=O)N=C1[O-] 238325357 573291949 /nfs/dbraw/zinc/29/19/49/573291949.db2.gz OWNKSRITLPQDOZ-GSVOUGTGSA-N 0 1 171.156 -1.717 10 0 AAAEMN CN[C@H]1C(=O)N=C(C)NC1=O 238325371 573294947 /nfs/dbraw/zinc/29/49/47/573294947.db2.gz KMGHNLFVAANYDR-UHFFFAOYSA-N 0 1 155.157 -1.351 10 0 AAAEMN Cn1nnc(C[C@@H](O)c2c[nH]nn2)n1 236124630 573298711 /nfs/dbraw/zinc/29/87/11/573298711.db2.gz IIRLYOQNIODJFH-RXMQYKEDSA-N 0 1 195.186 -1.396 10 0 AAAEMN Cn1nnc(C[C@@H](O)c2nnc[nH]2)n1 236127615 573302287 /nfs/dbraw/zinc/30/22/87/573302287.db2.gz YPFZQWBBEZIYEW-SCSAIBSYSA-N 0 1 195.186 -1.396 10 0 AAAEMN CON(C)C(=O)[C@H](N)[C@@H](C)O 238345432 573313392 /nfs/dbraw/zinc/31/33/92/573313392.db2.gz PHXUKCZPUMDWFW-RFZPGFLSSA-N 0 1 162.189 -1.286 10 0 AAAEMN COC(=O)c1n[nH]c(C(N)=O)n1 238345747 573313745 /nfs/dbraw/zinc/31/37/45/573313745.db2.gz IDWJDYUYQIFLIL-UHFFFAOYSA-N 0 1 170.128 -1.310 10 0 AAAEMN Cn1nnc(C[C@H]2CNCCC2=O)n1 236148189 573315041 /nfs/dbraw/zinc/31/50/41/573315041.db2.gz DNUNMROLBGXEGS-LURJTMIESA-N 0 1 195.226 -1.069 10 0 AAAEMN CON(C)C(=O)[C@@H](N)[C@H](C)O 238344111 573325798 /nfs/dbraw/zinc/32/57/98/573325798.db2.gz PHXUKCZPUMDWFW-WHFBIAKZSA-N 0 1 162.189 -1.286 10 0 AAAEMN O=C1NC(=O)[C@H]2ON=C(CCO)C12 215154406 573325961 /nfs/dbraw/zinc/32/59/61/573325961.db2.gz HQPFUNHOVLOPHM-UHNVWZDZSA-N 0 1 184.151 -1.604 10 0 AAAEMN COC(=O)[C@@H]1CS(=O)(=O)C[C@@H]1N 238342610 573326033 /nfs/dbraw/zinc/32/60/33/573326033.db2.gz CDFPMQOYQIOTKW-UHNVWZDZSA-N 0 1 193.224 -1.469 10 0 AAAEMN C[C@@H](CCO)[NH2+][C@H](CN)C(=O)[O-] 132677732 573329641 /nfs/dbraw/zinc/32/96/41/573329641.db2.gz ARYYPUXNADXJCE-NTSWFWBYSA-N 0 1 176.216 -1.241 10 0 AAAEMN [NH3+][C@@H](C(=O)[O-])C12OCC(CO1)CO2 259418504 573329677 /nfs/dbraw/zinc/32/96/77/573329677.db2.gz INYJGLVIEHPMSD-DGLNKRQFSA-N 0 1 189.167 -1.255 10 0 AAAEMN Cn1nnc(C[C@H](N)C(N)=O)n1 236162822 573329710 /nfs/dbraw/zinc/32/97/10/573329710.db2.gz JYXPVQYYBRTFIC-VKHMYHEASA-N 0 1 170.176 -2.435 10 0 AAAEMN CC(CO)(CO)NC[C@H]([NH3+])C(=O)[O-] 129525847 573331770 /nfs/dbraw/zinc/33/17/70/573331770.db2.gz PFFCYCMJEQMIFD-YFKPBYRVSA-N 0 1 192.215 -2.269 10 0 AAAEMN N[C@]1(C(=O)NCCO)CCOC1 82963484 573334884 /nfs/dbraw/zinc/33/48/84/573334884.db2.gz TUQUEBFIMDDWKB-SSDOTTSWSA-N 0 1 174.200 -1.787 10 0 AAAEMN C[C@@H](CO)NC(=O)[C@@]1(N)CCOC1 82963573 573334902 /nfs/dbraw/zinc/33/49/02/573334902.db2.gz AAFQHSXCNLTCFQ-POYBYMJQSA-N 0 1 188.227 -1.399 10 0 AAAEMN C[C@@H](CO)NC(=O)[C@]1(N)CCOC1 82963571 573337877 /nfs/dbraw/zinc/33/78/77/573337877.db2.gz AAFQHSXCNLTCFQ-XPUUQOCRSA-N 0 1 188.227 -1.399 10 0 AAAEMN C[C@H](CO)NC(=O)[C@@]1(N)CCOC1 82963574 573338284 /nfs/dbraw/zinc/33/82/84/573338284.db2.gz AAFQHSXCNLTCFQ-HTRCEHHLSA-N 0 1 188.227 -1.399 10 0 AAAEMN NC[C@H]([NH2+]C12CCN(CC1)C2)C(=O)[O-] 715777757 573342422 /nfs/dbraw/zinc/34/24/22/573342422.db2.gz OLXHFVSWBPTSBW-ZETCQYMHSA-N 0 1 199.254 -1.164 10 0 AAAEMN CNCC1=NS(=O)(=O)C(N)=C1 258005494 573342509 /nfs/dbraw/zinc/34/25/09/573342509.db2.gz ZOJTWVFLSXALMI-UHFFFAOYSA-N 0 1 175.213 -1.210 10 0 AAAEMN COC(=O)[C@@H]1COC[C@@H](N)C1=O 107124164 573361849 /nfs/dbraw/zinc/36/18/49/573361849.db2.gz JTZOJAVCZNNVDJ-RFZPGFLSSA-N 0 1 173.168 -1.298 10 0 AAAEMN COC(=O)[C@H]1COC[C@@H](N)C1=O 107124167 573361873 /nfs/dbraw/zinc/36/18/73/573361873.db2.gz JTZOJAVCZNNVDJ-CRCLSJGQSA-N 0 1 173.168 -1.298 10 0 AAAEMN O=C(c1cnc[nH]1)N1C[C@H](O)[C@H](O)C1 86330474 573366220 /nfs/dbraw/zinc/36/62/20/573366220.db2.gz AXMPXSVONWLMJC-KNVOCYPGSA-N 0 1 197.194 -1.413 10 0 AAAEMN CC1(C)OC(=O)[C@@H](N)[C@H]1N 214759151 573370047 /nfs/dbraw/zinc/37/00/47/573370047.db2.gz TZUSMHIGYWNZGJ-IUYQGCFVSA-N 0 1 144.174 -1.024 10 0 AAAEMN O=C1NC(=O)C(O)=C1O 117800444 573370586 /nfs/dbraw/zinc/37/05/86/573370586.db2.gz RKTMDCWOSHFYMP-UHFFFAOYSA-N 0 1 129.071 -1.030 10 0 AAAEMN CC[C@@H](N[C@H]1CCNC1=O)C(N)=O 308373953 573370620 /nfs/dbraw/zinc/37/06/20/573370620.db2.gz RFWWIRVFEYZPPF-RITPCOANSA-N 0 1 185.227 -1.272 10 0 AAAEMN C[C@H](O)[C@@H](O)CNC[C@H]([NH3+])C(=O)[O-] 717378860 573370729 /nfs/dbraw/zinc/37/07/29/573370729.db2.gz HYXIYVOZJZXDCE-ZLUOBGJFSA-N 0 1 192.215 -2.270 10 0 AAAEMN C[C@H](O)[C@@H](O)CNC[C@@H]([NH3+])C(=O)[O-] 717378857 573370829 /nfs/dbraw/zinc/37/08/29/573370829.db2.gz HYXIYVOZJZXDCE-JKUQZMGJSA-N 0 1 192.215 -2.270 10 0 AAAEMN N[C@@H](CO)c1cncnn1 107156527 573379006 /nfs/dbraw/zinc/37/90/06/573379006.db2.gz ILSVJIBTESTLLJ-BYPYZUCNSA-N 0 1 140.146 -1.136 10 0 AAAEMN Cc1nn(CC[NH3+])c(=O)[n-]1 107156869 573379285 /nfs/dbraw/zinc/37/92/85/573379285.db2.gz YMRYYRXCRKLAIM-UHFFFAOYSA-N 0 1 142.162 -1.161 10 0 AAAEMN CC(=O)N[C@H](C)[C@](C)(N)C(N)=O 238372750 573379925 /nfs/dbraw/zinc/37/99/25/573379925.db2.gz PXQARQLYSSMIOO-FBCQKBJTSA-N 0 1 173.216 -1.286 10 0 AAAEMN [NH3+][C@@H](C(=O)[O-])c1cncnn1 107158014 573384212 /nfs/dbraw/zinc/38/42/12/573384212.db2.gz NKPWAMXZJHRWMM-SCSAIBSYSA-N 0 1 154.129 -1.044 10 0 AAAEMN CNC(=O)Cn1cncc1[C@@H](N)CO 129915002 573420371 /nfs/dbraw/zinc/42/03/71/573420371.db2.gz UWCRXBXGXJMFBT-LURJTMIESA-N 0 1 198.226 -1.379 10 0 AAAEMN OCC[N@@H+](C[C@@H](O)CO)C1CC1 133700661 573424178 /nfs/dbraw/zinc/42/41/78/573424178.db2.gz CANIMGDIGYZLHM-MRVPVSSYSA-N 0 1 175.228 -1.204 10 0 AAAEMN [NH3+]CC1=CN=C(C(=O)[O-])S1(=O)=O 258025855 573424255 /nfs/dbraw/zinc/42/42/55/573424255.db2.gz DKGFWYGNBQRUAA-UHFFFAOYSA-N 0 1 190.180 -1.302 10 0 AAAEMN CN1CCN(C)[C@H](CNC=O)C1 83145989 573434813 /nfs/dbraw/zinc/43/48/13/573434813.db2.gz JCQQBSNZBDTLBA-MRVPVSSYSA-N 0 1 171.244 -1.022 10 0 AAAEMN NC(=O)CN1CC[C@@H](C(N)=O)C1 144210589 573434857 /nfs/dbraw/zinc/43/48/57/573434857.db2.gz ATDMWVNLFDVELW-RXMQYKEDSA-N 0 1 171.200 -1.721 10 0 AAAEMN C[NH+](C)CCNC(=O)[C@@H](N)C(=O)[O-] 258663339 573468410 /nfs/dbraw/zinc/46/84/10/573468410.db2.gz GWORXVIZWLUYRL-RXMQYKEDSA-N 0 1 189.215 -1.924 10 0 AAAEMN CO[C@H]1O[C@@H]2C[S@@](=O)[C@@H]2[C@@H]1N 238405587 573469359 /nfs/dbraw/zinc/46/93/59/573469359.db2.gz DCNMRIZITCKUFW-TVWPGUBNSA-N 0 1 177.225 -1.184 10 0 AAAEMN CN1C[C@H](O)C[C@@H]1C(N)=O 141125112 573470185 /nfs/dbraw/zinc/47/01/85/573470185.db2.gz GZHZTHKUUHODEO-RFZPGFLSSA-N 0 1 144.174 -1.463 10 0 AAAEMN NC(=O)C[N-]c1nnc(C[NH3+])o1 236251420 573473570 /nfs/dbraw/zinc/47/35/70/573473570.db2.gz VYHKNUQGYOZVAP-UHFFFAOYSA-N 0 1 171.160 -1.575 10 0 AAAEMN [NH3+]CC[NH2+]C[C@H](O)CC(=O)[O-] 236261200 573479246 /nfs/dbraw/zinc/47/92/46/573479246.db2.gz RVKTWVISQHHRAO-RXMQYKEDSA-N 0 1 162.189 -1.630 10 0 AAAEMN [NH3+]CCNC[C@H](O)CC(=O)[O-] 236261200 573479252 /nfs/dbraw/zinc/47/92/52/573479252.db2.gz RVKTWVISQHHRAO-RXMQYKEDSA-N 0 1 162.189 -1.630 10 0 AAAEMN NC(=O)[C@@H](CO)NC[C@H]1CCCO1 130193552 573485469 /nfs/dbraw/zinc/48/54/69/573485469.db2.gz BXUFMPPDSSWCKP-RNFRBKRXSA-N 0 1 188.227 -1.399 10 0 AAAEMN COCCN[C@@H](CO)C(N)=O 130208762 573490813 /nfs/dbraw/zinc/49/08/13/573490813.db2.gz XDJRTRWERXRRKC-YFKPBYRVSA-N 0 1 162.189 -1.931 10 0 AAAEMN CS(=O)(=O)Cc1n[nH]c(CO)n1 86560347 573490829 /nfs/dbraw/zinc/49/08/29/573490829.db2.gz ODPBDMRTLRTYCN-UHFFFAOYSA-N 0 1 191.212 -1.158 10 0 AAAEMN CS(=O)(=O)CCC(=O)NCN 258039250 573491087 /nfs/dbraw/zinc/49/10/87/573491087.db2.gz SWEHQRBQGJPKRN-UHFFFAOYSA-N 0 1 180.229 -1.547 10 0 AAAEMN Cn1cnc2c1[C@@H](CO)N[C@H](CO)C2 258044767 573499978 /nfs/dbraw/zinc/49/99/78/573499978.db2.gz JMSVZKKHECUTDC-POYBYMJQSA-N 0 1 197.238 -1.040 10 0 AAAEMN CN1C(=O)C[C@@H](NC/C=C\CO)C1=O 717458144 573500514 /nfs/dbraw/zinc/50/05/14/573500514.db2.gz DUFWJIBPQGECMX-SKRYNEFJSA-N 0 1 198.222 -1.118 10 0 AAAEMN COCC1(N)CS(=O)(=O)C1 258501042 573509262 /nfs/dbraw/zinc/50/92/62/573509262.db2.gz KVLAOAFMJWUKHI-UHFFFAOYSA-N 0 1 165.214 -1.241 10 0 AAAEMN CN1CCOC[C@@H]1[C@H](N)C(N)=O 215231580 573519515 /nfs/dbraw/zinc/51/95/15/573519515.db2.gz URONSXOBQJHHPF-RITPCOANSA-N 0 1 173.216 -1.870 10 0 AAAEMN C[N@H+]1C[C@H](N)COC[C@H](C(=O)[O-])C1 257829672 573536974 /nfs/dbraw/zinc/53/69/74/573536974.db2.gz ISRBTSHPUYFLIJ-RQJHMYQMSA-N 0 1 188.227 -1.024 10 0 AAAEMN CN1C[C@H]([NH3+])COC[C@H](C(=O)[O-])C1 257829672 573536982 /nfs/dbraw/zinc/53/69/82/573536982.db2.gz ISRBTSHPUYFLIJ-RQJHMYQMSA-N 0 1 188.227 -1.024 10 0 AAAEMN C[N@@H+]1C[C@H](C(=O)[O-])COC[C@H](N)C1 257829670 573537158 /nfs/dbraw/zinc/53/71/58/573537158.db2.gz ISRBTSHPUYFLIJ-NKWVEPMBSA-N 0 1 188.227 -1.024 10 0 AAAEMN CN1C[C@H](C(=O)[O-])COC[C@H]([NH3+])C1 257829670 573537163 /nfs/dbraw/zinc/53/71/63/573537163.db2.gz ISRBTSHPUYFLIJ-NKWVEPMBSA-N 0 1 188.227 -1.024 10 0 AAAEMN NC(=O)[C@H]1CCN(c2nc(N)n[nH]2)C1 236286540 573537795 /nfs/dbraw/zinc/53/77/95/573537795.db2.gz HBTBJIABJGTTMN-BYPYZUCNSA-N 0 1 196.214 -1.302 10 0 AAAEMN C[C@H]([NH3+])c1nnc(N)[n-]c1=O 238437369 573549699 /nfs/dbraw/zinc/54/96/99/573549699.db2.gz DPPIRUAFGBFZTF-REOHCLBHSA-N 0 1 155.161 -1.233 10 0 AAAEMN NCC(=O)[C@H]1COCCO1 83553818 573549819 /nfs/dbraw/zinc/54/98/19/573549819.db2.gz WKTIROBFSWETNO-ZCFIWIBFSA-N 0 1 145.158 -1.070 10 0 AAAEMN [NH3+][C@H](CNC[C@@H](O)C(F)F)C(=O)[O-] 236309637 573549999 /nfs/dbraw/zinc/54/99/99/573549999.db2.gz LXXISEOKIUCOGS-QWWZWVQMSA-N 0 1 198.169 -1.386 10 0 AAAEMN NC(=O)[C@@H]1C[C@H](O)CN1CCCO 308401428 573577172 /nfs/dbraw/zinc/57/71/72/573577172.db2.gz IPSYAVBRPDKOMO-BQBZGAKWSA-N 0 1 188.227 -1.711 10 0 AAAEMN CN(C)C[C@@H](N)CS(C)(=O)=O 144313603 573577551 /nfs/dbraw/zinc/57/75/51/573577551.db2.gz UQGCADPYHQYJDS-ZCFIWIBFSA-N 0 1 180.273 -1.080 10 0 AAAEMN [NH3+]CC[NH2+][C@H](CCC(=O)[O-])C(=O)[O-] 147362765 573602200 /nfs/dbraw/zinc/60/22/00/573602200.db2.gz HHSDRUVTRRYGNS-RXMQYKEDSA-N 0 1 190.199 -1.147 10 0 AAAEMN C[C@H](C(N)=O)N1CC[C@@H](O)C1 78746950 573606838 /nfs/dbraw/zinc/60/68/38/573606838.db2.gz IMKUKYVTCFEWFM-PHDIDXHHSA-N 0 1 158.201 -1.073 10 0 AAAEMN C[C@@H](C(N)=O)N(C)C(=O)C1(N)CC1 308647576 573607413 /nfs/dbraw/zinc/60/74/13/573607413.db2.gz ILCGZKDPAFHRTH-YFKPBYRVSA-N 0 1 185.227 -1.190 10 0 AAAEMN OC[C@@H]1Cc2nc[nH]c2[C@@H](CO)N1 259528028 573610425 /nfs/dbraw/zinc/61/04/25/573610425.db2.gz AXILUMDGUSMUHS-CAHLUQPWSA-N 0 1 183.211 -1.050 10 0 AAAEMN OC[C@H]1Cc2nc[nH]c2[C@H](CO)N1 259528054 573611703 /nfs/dbraw/zinc/61/17/03/573611703.db2.gz AXILUMDGUSMUHS-VDTYLAMSSA-N 0 1 183.211 -1.050 10 0 AAAEMN C[C@@]1(CC(=O)[O-])[NH2+]CCNC1=O 142794169 573622588 /nfs/dbraw/zinc/62/25/88/573622588.db2.gz OHQRCXNPXOTBRR-ZETCQYMHSA-N 0 1 172.184 -1.061 10 0 AAAEMN C[C@H]1CN(C(=O)[C@H](O)CO)CCN1 238459370 573632823 /nfs/dbraw/zinc/63/28/23/573632823.db2.gz ZOJBKFONWQJKJG-NKWVEPMBSA-N 0 1 188.227 -1.840 10 0 AAAEMN NC(=O)[C@H](N)CN1CCCNC1=O 215308763 573638236 /nfs/dbraw/zinc/63/82/36/573638236.db2.gz SARLEDFCWRNPRQ-RXMQYKEDSA-N 0 1 186.215 -1.786 10 0 AAAEMN NC(=O)[C@@H](N)CN1C(=O)C=CC1=O 215308198 573638676 /nfs/dbraw/zinc/63/86/76/573638676.db2.gz TUTLUSNHPXEDQW-BYPYZUCNSA-N 0 1 183.167 -2.276 10 0 AAAEMN NC(=O)[C@@H](N)CN1CC(=O)NC1=O 215308491 573638880 /nfs/dbraw/zinc/63/88/80/573638880.db2.gz MPIRUFXBYXZDKB-VKHMYHEASA-N 0 1 186.171 -2.649 10 0 AAAEMN NC(=O)[C@H](N)CN1CCNCC1=O 215308874 573639139 /nfs/dbraw/zinc/63/91/39/573639139.db2.gz YYNXBFSYTFGRTR-RXMQYKEDSA-N 0 1 186.215 -2.769 10 0 AAAEMN NC(=O)[C@@H](N)CN1CCCNC1=O 215308718 573639173 /nfs/dbraw/zinc/63/91/73/573639173.db2.gz SARLEDFCWRNPRQ-YFKPBYRVSA-N 0 1 186.215 -1.786 10 0 AAAEMN CN1CCN2CCN[C@H](C(N)=O)[C@@H]2C1 215316085 573664151 /nfs/dbraw/zinc/66/41/51/573664151.db2.gz USIWAMSQRDOZRM-YUMQZZPRSA-N 0 1 198.270 -1.941 10 0 AAAEMN N[C@@H]1CC(=O)O[C@H]1O 144598219 573664227 /nfs/dbraw/zinc/66/42/27/573664227.db2.gz SENZHXKXCDPFRM-VVJJHMBFSA-N 0 1 117.104 -1.421 10 0 AAAEMN NC(=O)[C@@H]1CCC(=O)N2CCNC[C@H]12 215317636 573668736 /nfs/dbraw/zinc/66/87/36/573668736.db2.gz VPVLBXZPEHUJKH-RNFRBKRXSA-N 0 1 197.238 -1.318 10 0 AAAEMN NC(=O)[C@@H]1NCCN2CCOC[C@H]12 215320750 573668850 /nfs/dbraw/zinc/66/88/50/573668850.db2.gz CJICWFBFQAFIFJ-RNFRBKRXSA-N 0 1 185.227 -1.856 10 0 AAAEMN NC(=O)C[C@@H]1CC(=O)N2CCNC[C@H]12 215317478 573669229 /nfs/dbraw/zinc/66/92/29/573669229.db2.gz XATIMYLBPZUTGU-RNFRBKRXSA-N 0 1 197.238 -1.318 10 0 AAAEMN N[C@@H]1C(=O)O[C@@H](CO)[C@@H]1N 211991410 573679535 /nfs/dbraw/zinc/67/95/35/573679535.db2.gz PIFLQYVPSWOGAA-HZLVTQRSSA-N 0 1 146.146 -2.441 10 0 AAAEMN C[C@@H]1C(=O)NCCN1C(=O)C1(N)CC1 83836115 573679947 /nfs/dbraw/zinc/67/99/47/573679947.db2.gz RERDSBLEUXGHFL-ZCFIWIBFSA-N 0 1 197.238 -1.175 10 0 AAAEMN CCOC(=O)[C@H]([NH3+])[C@@H](O)C(=O)[O-] 122098408 573698947 /nfs/dbraw/zinc/69/89/47/573698947.db2.gz JCOLEMNVKKACLD-QWWZWVQMSA-N 0 1 177.156 -1.678 10 0 AAAEMN CNC(=O)[C@@H](N)C[C@H](O)[C@@H](C)O 238310053 573699042 /nfs/dbraw/zinc/69/90/42/573699042.db2.gz QSHBXJFRAMHZEX-SRQIZXRXSA-N 0 1 176.216 -1.809 10 0 AAAEMN [NH3+]CC1=NC=C(C(=O)[O-])S1(=O)=O 257849495 573706802 /nfs/dbraw/zinc/70/68/02/573706802.db2.gz BFJMNOWJZJDMGY-UHFFFAOYSA-N 0 1 190.180 -1.302 10 0 AAAEMN C[P@@](=O)([O-])[C@H]([NH3+])[C@@H]([NH3+])C(=O)[O-] 238492042 573711849 /nfs/dbraw/zinc/71/18/49/573711849.db2.gz UBDILQJRVKVVSZ-GBXIJSLDSA-N 0 1 182.116 -1.417 10 0 AAAEMN C[P@](=O)([O-])[C@H]([NH3+])[C@@H]([NH3+])C(=O)[O-] 238492042 573711855 /nfs/dbraw/zinc/71/18/55/573711855.db2.gz UBDILQJRVKVVSZ-GBXIJSLDSA-N 0 1 182.116 -1.417 10 0 AAAEMN NC(=O)[C@H]1CSC[C@@H](N)C1=O 144733138 573732089 /nfs/dbraw/zinc/73/20/89/573732089.db2.gz HJKFOIKNEXZJCV-IUYQGCFVSA-N 0 1 174.225 -1.269 10 0 AAAEMN O=[P@@H](C[C@@H](O)CO)NCCO 238707191 573732320 /nfs/dbraw/zinc/73/23/20/573732320.db2.gz WUOGWELAJALNNY-YFKPBYRVSA-N 0 1 183.144 -1.604 10 0 AAAEMN NC(=O)[C@@H]1CSC[C@H](N)C1=O 144732945 573732488 /nfs/dbraw/zinc/73/24/88/573732488.db2.gz HJKFOIKNEXZJCV-DMTCNVIQSA-N 0 1 174.225 -1.269 10 0 AAAEMN C[C@@H](C(N)=O)[N@H+]1CC[C@@H](C(N)=O)C1 223497581 573744678 /nfs/dbraw/zinc/74/46/78/573744678.db2.gz GOCMLHTXTMTBBL-NTSWFWBYSA-N 0 1 185.227 -1.333 10 0 AAAEMN Cc1cnc(C(=O)NC(=N)N)c(N)n1 238497950 573747852 /nfs/dbraw/zinc/74/78/52/573747852.db2.gz FRKHYOJHFPUUMR-UHFFFAOYSA-N 0 1 194.198 -1.010 10 0 AAAEMN CC(=O)NC(=O)c1nc[nH]c1C(N)=O 238067781 573751038 /nfs/dbraw/zinc/75/10/38/573751038.db2.gz SOOLLTZJDDKXPE-UHFFFAOYSA-N 0 1 196.166 -1.215 10 0 AAAEMN C[C@@H]([NH3+])Cn1nc[n-]c1=O 108331157 573756038 /nfs/dbraw/zinc/75/60/38/573756038.db2.gz KLABTLIESZXWLA-SCSAIBSYSA-N 0 1 142.162 -1.081 10 0 AAAEMN C[C@@H]1CNC(=O)[C@@H](CC(=O)[O-])[NH2+]1 108365618 573773798 /nfs/dbraw/zinc/77/37/98/573773798.db2.gz KQGUKCNPBJIBJC-RFZPGFLSSA-N 0 1 172.184 -1.062 10 0 AAAEMN NCC(=O)N[C@@H]1C=CS(=O)(=O)C1 84129826 573775513 /nfs/dbraw/zinc/77/55/13/573775513.db2.gz NILXRRIWHUFQPI-RXMQYKEDSA-N 0 1 190.224 -1.628 10 0 AAAEMN C[C@@H]1CNC(=O)[C@H](CC(=O)[O-])[NH2+]1 108365612 573775548 /nfs/dbraw/zinc/77/55/48/573775548.db2.gz KQGUKCNPBJIBJC-UHNVWZDZSA-N 0 1 172.184 -1.062 10 0 AAAEMN Cc1[nH]nc(CO)c1S(N)(=O)=O 84152222 573787207 /nfs/dbraw/zinc/78/72/07/573787207.db2.gz MZTIKNRNXAKYDR-UHFFFAOYSA-N 0 1 191.212 -1.142 10 0 AAAEMN Cc1n[nH]c(CN)c1S(N)(=O)=O 84175903 573787365 /nfs/dbraw/zinc/78/73/65/573787365.db2.gz WPKNIUYUHXBOOQ-UHFFFAOYSA-N 0 1 190.228 -1.176 10 0 AAAEMN [NH3+]C[C@H]([NH2+]CCO)C(=O)[O-] 84180396 573794722 /nfs/dbraw/zinc/79/47/22/573794722.db2.gz GXXLIAPNJFYTFQ-BYPYZUCNSA-N 0 1 148.162 -2.020 10 0 AAAEMN NC[C@H]([NH2+]CCO)C(=O)[O-] 84180396 573794726 /nfs/dbraw/zinc/79/47/26/573794726.db2.gz GXXLIAPNJFYTFQ-BYPYZUCNSA-N 0 1 148.162 -2.020 10 0 AAAEMN NC(=O)[C@H]1[NH2+]CCO[C@@H]1C(=O)[O-] 215389406 573795086 /nfs/dbraw/zinc/79/50/86/573795086.db2.gz RIIZPYOGWYICSZ-IMJSIDKUSA-N 0 1 174.156 -2.087 10 0 AAAEMN [NH3+]C[C@@H]([NH2+]CCO)C(=O)[O-] 84180398 573795221 /nfs/dbraw/zinc/79/52/21/573795221.db2.gz GXXLIAPNJFYTFQ-SCSAIBSYSA-N 0 1 148.162 -2.020 10 0 AAAEMN NC[C@@H]([NH2+]CCO)C(=O)[O-] 84180398 573795225 /nfs/dbraw/zinc/79/52/25/573795225.db2.gz GXXLIAPNJFYTFQ-SCSAIBSYSA-N 0 1 148.162 -2.020 10 0 AAAEMN CC(C)C1(O)C(=O)NC(=O)NC1=O 238103729 573796133 /nfs/dbraw/zinc/79/61/33/573796133.db2.gz MCPGUAPPKBCBJZ-UHFFFAOYSA-N 0 1 186.167 -1.261 10 0 AAAEMN NC(=O)[C@@H]1[NH2+]CCO[C@H]1C(=O)[O-] 215389363 573796170 /nfs/dbraw/zinc/79/61/70/573796170.db2.gz RIIZPYOGWYICSZ-QWWZWVQMSA-N 0 1 174.156 -2.087 10 0 AAAEMN NC(=O)[C@@H](O)CN[C@@H]1COC[C@H]1O 687952608 573807870 /nfs/dbraw/zinc/80/78/70/573807870.db2.gz CZTKTLOGDMOBQM-NGJCXOISSA-N 0 1 190.199 -2.818 10 0 AAAEMN CC(=O)N[C@@H]1NCC[C@H](O)[C@@H]1O 238124277 573813816 /nfs/dbraw/zinc/81/38/16/573813816.db2.gz MNIZPEAGGGLBFK-ACZMJKKPSA-N 0 1 174.200 -1.836 10 0 AAAEMN O=C(NC1COC1)[C@H]1CNCCO1 87195884 573823488 /nfs/dbraw/zinc/82/34/88/573823488.db2.gz AYGVIHLNNPZYHF-SSDOTTSWSA-N 0 1 186.211 -1.510 10 0 AAAEMN CNCC1=[NH+]C[C@H](C(=O)[O-])N1 258517026 573847143 /nfs/dbraw/zinc/84/71/43/573847143.db2.gz LXHCOVVNPPPUOU-SCSAIBSYSA-N 0 1 157.173 -1.339 10 0 AAAEMN CNCC1=[NH+]C[C@@H](C(=O)[O-])N1 258517021 573847386 /nfs/dbraw/zinc/84/73/86/573847386.db2.gz LXHCOVVNPPPUOU-BYPYZUCNSA-N 0 1 157.173 -1.339 10 0 AAAEMN CS(=O)(=O)[C@@H](CN)CO 258438599 573862139 /nfs/dbraw/zinc/86/21/39/573862139.db2.gz DSUJJYSMBNEDRK-BYPYZUCNSA-N 0 1 153.203 -1.649 10 0 AAAEMN CS(=O)(=O)[C@H](CN)CO 258438604 573862285 /nfs/dbraw/zinc/86/22/85/573862285.db2.gz DSUJJYSMBNEDRK-SCSAIBSYSA-N 0 1 153.203 -1.649 10 0 AAAEMN NC(=O)CCn1ncc(=O)[nH]c1=O 238540496 573865732 /nfs/dbraw/zinc/86/57/32/573865732.db2.gz OIEIVSIEJZTXSX-UHFFFAOYSA-N 0 1 184.155 -2.193 10 0 AAAEMN NC(=O)C1C(=O)NC(=O)[C@@H]1C(N)=O 238540734 573866044 /nfs/dbraw/zinc/86/60/44/573866044.db2.gz JNYFPBJWYXVLTM-LWMBPPNESA-N 0 1 185.139 -3.154 10 0 AAAEMN CN(CCO)C(=O)[C@H]1CNCCO1 43710273 573866665 /nfs/dbraw/zinc/86/66/65/573866665.db2.gz OWFHOPKQZLVRCO-SSDOTTSWSA-N 0 1 188.227 -1.575 10 0 AAAEMN C[C@H](N[C@H]1CCC(=O)NC1=O)C(N)=O 84405304 573875742 /nfs/dbraw/zinc/87/57/42/573875742.db2.gz FCAKLTGPMYGSJC-WHFBIAKZSA-N 0 1 199.210 -1.745 10 0 AAAEMN C[C@@H](N[C@H]1CCC(=O)NC1=O)C(N)=O 84405306 573875879 /nfs/dbraw/zinc/87/58/79/573875879.db2.gz FCAKLTGPMYGSJC-UHNVWZDZSA-N 0 1 199.210 -1.745 10 0 AAAEMN C[n+]1cc(N2C[C@@H](O)CC2=O)[n-]n1 642823456 573913662 /nfs/dbraw/zinc/91/36/62/573913662.db2.gz RHKKVBUUNMDDLM-YFKPBYRVSA-N 0 1 183.191 -2.244 10 0 AAAEMN N[C@H](CO)C(=O)NC1CCOCC1 259004243 573913797 /nfs/dbraw/zinc/91/37/97/573913797.db2.gz RFANAUCXUGTSKH-SSDOTTSWSA-N 0 1 188.227 -1.399 10 0 AAAEMN NC(=O)NC(=O)C[C@@H]1COCCN1 87509994 573937694 /nfs/dbraw/zinc/93/76/94/573937694.db2.gz LVHVEFXJIVNNCZ-RXMQYKEDSA-N 0 1 187.199 -1.440 10 0 AAAEMN CNC(=O)CCN[C@@H]1CC(=O)NC1=O 44990800 573940562 /nfs/dbraw/zinc/94/05/62/573940562.db2.gz RDLOZYNXPICYGX-RXMQYKEDSA-N 0 1 199.210 -1.873 10 0 AAAEMN Nc1nnc([C@H]2CNCCO2)n1N 87588373 573963271 /nfs/dbraw/zinc/96/32/71/573963271.db2.gz KRFMCRIQHHZQDA-SCSAIBSYSA-N 0 1 184.203 -1.765 10 0 AAAEMN Nc1nnc(C[C@@H]2COCCN2)n1N 87588328 573963312 /nfs/dbraw/zinc/96/33/12/573963312.db2.gz KFKOSEXXBNJPMK-RXMQYKEDSA-N 0 1 198.230 -1.895 10 0 AAAEMN CN[C@@H](C)c1nnc(N)n1N 87588568 573963411 /nfs/dbraw/zinc/96/34/11/573963411.db2.gz KRLCLNLZMJRYJF-VKHMYHEASA-N 0 1 156.193 -1.146 10 0 AAAEMN C[C@@H](N)c1nnc(N)n1N 87588357 573963506 /nfs/dbraw/zinc/96/35/06/573963506.db2.gz WMTLGYLDRMUNRB-UWTATZPHSA-N 0 1 142.166 -1.406 10 0 AAAEMN Nc1nnc([C@@H]2CNCCO2)n1N 87588372 573963848 /nfs/dbraw/zinc/96/38/48/573963848.db2.gz KRFMCRIQHHZQDA-BYPYZUCNSA-N 0 1 184.203 -1.765 10 0 AAAEMN CO[C@@H]1CN[C@H](c2nnc(N)n2N)C1 87588507 573963950 /nfs/dbraw/zinc/96/39/50/573963950.db2.gz YOQSFJUMSNJTKZ-WHFBIAKZSA-N 0 1 198.230 -1.377 10 0 AAAEMN Nc1nnc(-c2c[nH]nn2)n1N 87601431 573976542 /nfs/dbraw/zinc/97/65/42/573976542.db2.gz AJYRRCCKXBEKRV-UHFFFAOYSA-N 0 1 166.148 -1.641 10 0 AAAEMN CNC(=O)[C@@H](C)N[C@@H]1COC[C@@H]1O 42562422 573976976 /nfs/dbraw/zinc/97/69/76/573976976.db2.gz WICOFYGDIDPQSN-QYNIQEEDSA-N 0 1 188.227 -1.530 10 0 AAAEMN NC(=O)[C@H](N)CSc1nc[nH]n1 45557364 573984764 /nfs/dbraw/zinc/98/47/64/573984764.db2.gz LWKIVASSTBQWJA-GSVOUGTGSA-N 0 1 187.228 -1.291 10 0 AAAEMN NC(=O)[C@@H](N)CSc1nc[nH]n1 45557363 573984928 /nfs/dbraw/zinc/98/49/28/573984928.db2.gz LWKIVASSTBQWJA-VKHMYHEASA-N 0 1 187.228 -1.291 10 0 AAAEMN CCC1(N)C(=O)NC(=O)NC1=O 238232820 573991011 /nfs/dbraw/zinc/99/10/11/573991011.db2.gz CGPLZZFXAHXYRD-UHFFFAOYSA-N 0 1 171.156 -1.540 10 0 AAAEMN NCC(=O)N[C@@H]1CCC(=O)NC1=O 82254577 573991175 /nfs/dbraw/zinc/99/11/75/573991175.db2.gz KAUXYJRFNMKMAE-SCSAIBSYSA-N 0 1 185.183 -2.134 10 0 AAAEMN Cn1ncc(C(N)=O)c1NC(=O)CN 82275001 573995691 /nfs/dbraw/zinc/99/56/91/573995691.db2.gz PYPWSRAATQKSMX-UHFFFAOYSA-N 0 1 197.198 -1.584 10 0 AAAEMN CC(C)[N@@H+](CCO)C[C@H](N)C(N)=O 127920795 573995764 /nfs/dbraw/zinc/99/57/64/573995764.db2.gz GZMWWMMAKTZOLM-ZETCQYMHSA-N 0 1 189.259 -1.498 10 0 AAAEMN CN1CCN[C@H](CS(C)(=O)=O)C1 259273028 574018874 /nfs/dbraw/zinc/01/88/74/574018874.db2.gz REZSISWMXAPZMY-ZETCQYMHSA-N 0 1 192.284 -1.065 10 0 AAAEMN C[C@](O)(CO)CNC1COC1 85253901 574019087 /nfs/dbraw/zinc/01/90/87/574019087.db2.gz LCYXPVBYTPLFHG-SSDOTTSWSA-N 0 1 161.201 -1.282 10 0 AAAEMN C[C@H]1N=C(N)N(O)[C@H](O)[C@H]1O 143788814 574032737 /nfs/dbraw/zinc/03/27/37/574032737.db2.gz MQXBARIJBVFHSQ-FLRLBIABSA-N 0 1 161.161 -1.926 10 0 AAAEMN OC[C@@H](O)[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O 143777931 574033458 /nfs/dbraw/zinc/03/34/58/574033458.db2.gz BUFGNMVFQPEMCL-NYMZXIIRSA-N 0 1 193.199 -3.606 10 0 AAAEMN CCN1C[C@H]2CNCCN2C(=O)C1=O 87792451 574034712 /nfs/dbraw/zinc/03/47/12/574034712.db2.gz LKZORCJZWWHISU-SSDOTTSWSA-N 0 1 197.238 -1.351 10 0 AAAEMN [NH3+][C@@H](O)C[P@](=O)([O-])O 112989009 574044221 /nfs/dbraw/zinc/04/42/21/574044221.db2.gz XCZCOAZHBAHEKF-REOHCLBHSA-N 0 1 141.063 -1.559 10 0 AAAEMN [NH3+][C@H](O)C[P@](=O)([O-])O 112989011 574045166 /nfs/dbraw/zinc/04/51/66/574045166.db2.gz XCZCOAZHBAHEKF-UWTATZPHSA-N 0 1 141.063 -1.559 10 0 AAAEMN NNc1cncc(NC(CO)CO)n1 87886404 574048700 /nfs/dbraw/zinc/04/87/00/574048700.db2.gz RPNJAXVFGJWKDP-UHFFFAOYSA-N 0 1 199.214 -1.473 10 0 AAAEMN NNc1cncc(NC[C@@H](O)CO)n1 87890874 574048262 /nfs/dbraw/zinc/04/82/62/574048262.db2.gz NFENTIKQGGEIRQ-RXMQYKEDSA-N 0 1 199.214 -1.473 10 0 AAAEMN NC(=O)[C@H]1CCN1c1nc(N)n[nH]1 757158177 629716480 /nfs/dbraw/zinc/71/64/80/629716480.db2.gz OGAHLFLGGDZQLF-GSVOUGTGSA-N 0 1 182.187 -1.549 10 0 AAAEMN NC(=O)[C@@H]1CCN1c1nc(N)n[nH]1 757158178 629720439 /nfs/dbraw/zinc/72/04/39/629720439.db2.gz OGAHLFLGGDZQLF-VKHMYHEASA-N 0 1 182.187 -1.549 10 0 AAAEMN CN(C)CC(=O)NC[C@@H](O)CO 167878274 629965628 /nfs/dbraw/zinc/96/56/28/629965628.db2.gz AMXUJJMTAISCAS-ZCFIWIBFSA-N 0 1 176.216 -1.983 10 0 AAAEMN CO[N-]C(=O)[C@@H]1C[N@H+](C)CCO1 306548965 630123170 /nfs/dbraw/zinc/12/31/70/630123170.db2.gz GAXODDBAVATOPB-LURJTMIESA-N 0 1 174.200 -1.005 10 0 AAAEMN CO[N-]C(=O)[C@@H]1C[N@@H+](C)CCO1 306548965 630123173 /nfs/dbraw/zinc/12/31/73/630123173.db2.gz GAXODDBAVATOPB-LURJTMIESA-N 0 1 174.200 -1.005 10 0 AAAEMN CO[N-]C(=O)[C@H]1C[N@H+](C)CCO1 306548966 630123743 /nfs/dbraw/zinc/12/37/43/630123743.db2.gz GAXODDBAVATOPB-ZCFIWIBFSA-N 0 1 174.200 -1.005 10 0 AAAEMN CO[N-]C(=O)[C@H]1C[N@@H+](C)CCO1 306548966 630123746 /nfs/dbraw/zinc/12/37/46/630123746.db2.gz GAXODDBAVATOPB-ZCFIWIBFSA-N 0 1 174.200 -1.005 10 0 AAAEMN O=C(CO)NC12CCN(CC1)C2 913632083 630754760 /nfs/dbraw/zinc/75/47/60/630754760.db2.gz OXOASRBEZDKIFN-UHFFFAOYSA-N 0 1 170.212 -1.057 10 0 AAAEMN NC(=O)[C@@H](N)CC(=O)[C@H]1CCOC1 158159205 630853506 /nfs/dbraw/zinc/85/35/06/630853506.db2.gz BDAHFWHOOQFJBN-WDSKDSINSA-N 0 1 186.211 -1.205 10 0 AAAEMN NC(=O)[C@@H](N)CC(=O)[C@@H]1CCOC1 158159081 630853639 /nfs/dbraw/zinc/85/36/39/630853639.db2.gz BDAHFWHOOQFJBN-RITPCOANSA-N 0 1 186.211 -1.205 10 0 AAAEMN NC(=O)[C@H](N)CC(=O)[C@H]1CCOC1 158159502 630855334 /nfs/dbraw/zinc/85/53/34/630855334.db2.gz BDAHFWHOOQFJBN-NTSWFWBYSA-N 0 1 186.211 -1.205 10 0 AAAEMN NC(=O)[C@H](N)CC(=O)[C@@H]1CCOC1 158159364 630855772 /nfs/dbraw/zinc/85/57/72/630855772.db2.gz BDAHFWHOOQFJBN-PHDIDXHHSA-N 0 1 186.211 -1.205 10 0 AAAEMN CC1(C(N)=O)CN(C[C@@H](O)CO)C1 930808469 631113388 /nfs/dbraw/zinc/11/33/88/631113388.db2.gz ALWQQCLSMJRPJR-ZCFIWIBFSA-N 0 1 188.227 -1.853 10 0 AAAEMN CC1(C(N)=O)CN(C[C@H](O)CO)C1 930808465 631114444 /nfs/dbraw/zinc/11/44/44/631114444.db2.gz ALWQQCLSMJRPJR-LURJTMIESA-N 0 1 188.227 -1.853 10 0 AAAEMN CC(=O)NCCN(C)C[C@@H](O)CO 930820576 631115854 /nfs/dbraw/zinc/11/58/54/631115854.db2.gz TVQIMIPUIIYRJM-MRVPVSSYSA-N 0 1 190.243 -1.593 10 0 AAAEMN CCNC(=O)CNC[C@H](O)CO 37891896 1224168321 /nfs/dbraw/zinc/16/83/21/1224168321.db2.gz OCQGMRIEMMFGTC-LURJTMIESA-N 0 1 176.216 -1.935 10 0 AAAEMN CC(C)NC(=O)CNC[C@H](O)CO 37892288 1224168332 /nfs/dbraw/zinc/16/83/32/1224168332.db2.gz XIPPVCSHBNSJLH-ZETCQYMHSA-N 0 1 190.243 -1.546 10 0 AAAEMN O=C(CNC[C@H](O)CO)NC1CC1 37892489 1224168346 /nfs/dbraw/zinc/16/83/46/1224168346.db2.gz GWJKHWYAYFCKCW-ZETCQYMHSA-N 0 1 188.227 -1.792 10 0 AAAEMN Nc1nc(N[C@@H]2CO[N-]C2=O)cc[nH+]1 307184106 1224279642 /nfs/dbraw/zinc/27/96/42/1224279642.db2.gz DVQVDIMNIGIULH-SCSAIBSYSA-N 0 1 195.182 -1.099 10 0 AAAEMN NC(=O)CNC(=O)[C@@H](N)CC(F)F 379374844 1224309391 /nfs/dbraw/zinc/30/93/91/1224309391.db2.gz ZXXOCZJSCOGKIG-VKHMYHEASA-N 0 1 195.169 -1.430 10 0 AAAEMN COC(=O)[C@H](O)CNC1CN(C)C1 382292128 1224324158 /nfs/dbraw/zinc/32/41/58/1224324158.db2.gz RBNRTJUDKGIMIO-SSDOTTSWSA-N 0 1 188.227 -1.576 10 0 AAAEMN COC(=O)[C@@H](O)CNC1CN(C)C1 382292129 1224324312 /nfs/dbraw/zinc/32/43/12/1224324312.db2.gz RBNRTJUDKGIMIO-ZETCQYMHSA-N 0 1 188.227 -1.576 10 0 AAAEMN Cn1ccc(Cn2nnnc2CN)n1 1326806823 1224435897 /nfs/dbraw/zinc/43/58/97/1224435897.db2.gz XNXBPKNGSMBDDF-UHFFFAOYSA-N 0 1 193.214 -1.086 10 0 AAAEMN NC(=O)CC(=O)NC12CCN(CC1)C2 1333427318 1224457169 /nfs/dbraw/zinc/45/71/69/1224457169.db2.gz ZQFCLPRIKYDUAY-UHFFFAOYSA-N 0 1 197.238 -1.174 10 0 AAAEMN O=C(NCc1nnc[nH]1)C1(O)COC1 1631227082 1224504597 /nfs/dbraw/zinc/50/45/97/1224504597.db2.gz OKXLKTXNLHYSBK-UHFFFAOYSA-N 0 1 198.182 -1.818 10 0 AAAEMN CN(C)CC(=O)N[C@H]1CNOC1 675055595 538448779 /nfs/dbraw/zinc/44/87/79/538448779.db2.gz WYXLXEKLRMNJGX-LURJTMIESA-N 0 1 173.216 -1.432 10 0 AAAEMN NC(=O)CNc1nc(N)n[nH]1 85420033 526889835 /nfs/dbraw/zinc/88/98/35/526889835.db2.gz XIDMEDLZIRSIMD-UHFFFAOYSA-N 0 1 156.149 -1.716 10 0 AAAEMN CN1C(=O)CNc2nc(N)[nH]c(=O)c21 205479292 536314213 /nfs/dbraw/zinc/31/42/13/536314213.db2.gz IJOVBLVRJBNKLM-UHFFFAOYSA-N 0 1 195.182 -1.260 10 0 AAAEMN COC1(C(=N)NO)CS(=O)(=O)C1 675070121 537780902 /nfs/dbraw/zinc/78/09/02/537780902.db2.gz LYWWWRPKRYNFQO-UHFFFAOYSA-N 0 1 194.212 -1.244 10 0 AAAEMN COC[C@@H](N)c1cnnn1CCO 675080975 537807351 /nfs/dbraw/zinc/80/73/51/537807351.db2.gz YRHYXCOHYIMCQI-ZCFIWIBFSA-N 0 1 186.215 -1.083 10 0 AAAEMN COC[C@H](N)c1cnnn1CC(N)=O 675080348 537809014 /nfs/dbraw/zinc/80/90/14/537809014.db2.gz OGKNUVFAGZOSDB-YFKPBYRVSA-N 0 1 199.214 -1.590 10 0 AAAEMN COC[C@H](N)c1cnnn1CCO 675080974 537809503 /nfs/dbraw/zinc/80/95/03/537809503.db2.gz YRHYXCOHYIMCQI-LURJTMIESA-N 0 1 186.215 -1.083 10 0 AAAEMN COC[C@@H](N)c1cnnn1CC(N)=O 675080344 537809540 /nfs/dbraw/zinc/80/95/40/537809540.db2.gz OGKNUVFAGZOSDB-RXMQYKEDSA-N 0 1 199.214 -1.590 10 0 AAAEMN CCOC(=O)[C@H]1CNC(=O)[C@@H]1N 685947470 537818645 /nfs/dbraw/zinc/81/86/45/537818645.db2.gz WNRMGSPTYGQBGM-CRCLSJGQSA-N 0 1 172.184 -1.377 10 0 AAAEMN CCOC(=O)[C@H]1CNC(=O)[C@H]1N 685947504 537818852 /nfs/dbraw/zinc/81/88/52/537818852.db2.gz WNRMGSPTYGQBGM-WHFBIAKZSA-N 0 1 172.184 -1.377 10 0 AAAEMN CCOC(=O)[C@@H]1CNC(=O)[C@H]1N 685947503 537818958 /nfs/dbraw/zinc/81/89/58/537818958.db2.gz WNRMGSPTYGQBGM-UHNVWZDZSA-N 0 1 172.184 -1.377 10 0 AAAEMN CCOC(=O)[C@@H]1CNC(=O)[C@@H]1N 685947471 537819045 /nfs/dbraw/zinc/81/90/45/537819045.db2.gz WNRMGSPTYGQBGM-RFZPGFLSSA-N 0 1 172.184 -1.377 10 0 AAAEMN NCc1c(C(N)=O)noc1N 685948551 537826848 /nfs/dbraw/zinc/82/68/48/537826848.db2.gz BHQNZFLALFRVLJ-UHFFFAOYSA-N 0 1 156.145 -1.186 10 0 AAAEMN NC(=O)[C@H](N)Cc1ccnnc1 685950135 537829485 /nfs/dbraw/zinc/82/94/85/537829485.db2.gz JHDLFXHVFYSQGG-ZCFIWIBFSA-N 0 1 166.184 -1.168 10 0 AAAEMN NC(=O)[C@@H](N)Cc1ccnnc1 685950132 537830247 /nfs/dbraw/zinc/83/02/47/537830247.db2.gz JHDLFXHVFYSQGG-LURJTMIESA-N 0 1 166.184 -1.168 10 0 AAAEMN NCC(=O)CC1CS(=O)(=O)C1 685962472 537871843 /nfs/dbraw/zinc/87/18/43/537871843.db2.gz JMRHEUTWBUATBX-UHFFFAOYSA-N 0 1 177.225 -1.051 10 0 AAAEMN CN(C)CC(=O)NCC[C@H](O)CO 725241788 537892952 /nfs/dbraw/zinc/89/29/52/537892952.db2.gz PUFDENDSYZAOCI-ZETCQYMHSA-N 0 1 190.243 -1.593 10 0 AAAEMN CN(C)CC(=O)NCC[C@@H](O)CO 725241787 537893086 /nfs/dbraw/zinc/89/30/86/537893086.db2.gz PUFDENDSYZAOCI-SSDOTTSWSA-N 0 1 190.243 -1.593 10 0 AAAEMN C[C@@H]([C@@H](N)C(N)=O)N1C(=O)CCC1=O 725256121 537921542 /nfs/dbraw/zinc/92/15/42/537921542.db2.gz UNOVOZOBJSPJLU-MHTLYPKNSA-N 0 1 199.210 -1.664 10 0 AAAEMN C[C@H]([C@@H](N)C(N)=O)N1C(=O)CCC1=O 725256116 537921798 /nfs/dbraw/zinc/92/17/98/537921798.db2.gz UNOVOZOBJSPJLU-CLZZGJSISA-N 0 1 199.210 -1.664 10 0 AAAEMN C[C@H]([C@H](N)C(N)=O)N1C(=O)CCC1=O 725256119 537921815 /nfs/dbraw/zinc/92/18/15/537921815.db2.gz UNOVOZOBJSPJLU-FBCQKBJTSA-N 0 1 199.210 -1.664 10 0 AAAEMN C[C@@H]([C@H](N)C(N)=O)N1C(=O)CCC1=O 725256120 537922170 /nfs/dbraw/zinc/92/21/70/537922170.db2.gz UNOVOZOBJSPJLU-FFWSUHOLSA-N 0 1 199.210 -1.664 10 0 AAAEMN CN1C2(CNC2)C(=O)CS1(=O)=O 725256442 537922845 /nfs/dbraw/zinc/92/28/45/537922845.db2.gz MLAUQTGZXNVWLC-UHFFFAOYSA-N 0 1 190.224 -1.827 10 0 AAAEMN C[N@H+](CCCO)Cc1n[nH]c(=O)[n-]1 147669987 538005706 /nfs/dbraw/zinc/00/57/06/538005706.db2.gz NADYLRKRVQVJDL-UHFFFAOYSA-N 0 1 186.215 -1.088 10 0 AAAEMN C[N@@H+](CCCO)Cc1n[nH]c(=O)[n-]1 147669987 538005722 /nfs/dbraw/zinc/00/57/22/538005722.db2.gz NADYLRKRVQVJDL-UHFFFAOYSA-N 0 1 186.215 -1.088 10 0 AAAEMN CNCC(=O)c1nnnn1C 211956704 538189861 /nfs/dbraw/zinc/18/98/61/538189861.db2.gz AXWVSSMVXUGFRX-UHFFFAOYSA-N 0 1 155.161 -1.388 10 0 AAAEMN COc1cnn(C[C@H](N)C(N)=O)c1 308169295 538319785 /nfs/dbraw/zinc/31/97/85/538319785.db2.gz BWMDQIXQKKJRRI-LURJTMIESA-N 0 1 184.199 -1.296 10 0 AAAEMN COc1cnn(C[C@@H](N)C(N)=O)c1 308169296 538321248 /nfs/dbraw/zinc/32/12/48/538321248.db2.gz BWMDQIXQKKJRRI-ZCFIWIBFSA-N 0 1 184.199 -1.296 10 0 AAAEMN CCN(CC(N)=O)C[C@H](O)COC 379360504 538362790 /nfs/dbraw/zinc/36/27/90/538362790.db2.gz CKCGZVRQNAKBAM-ZETCQYMHSA-N 0 1 190.243 -1.199 10 0 AAAEMN CCN(CC(N)=O)C[C@@H](O)COC 379360503 538363438 /nfs/dbraw/zinc/36/34/38/538363438.db2.gz CKCGZVRQNAKBAM-SSDOTTSWSA-N 0 1 190.243 -1.199 10 0 AAAEMN CNCc1cn([C@@H]2COC[C@H]2O)nn1 307659246 541331399 /nfs/dbraw/zinc/33/13/99/541331399.db2.gz SOVQLEWKVMJUKM-HTQZYQBOSA-N 0 1 198.226 -1.070 10 0 AAAEMN Cn1nccc1CNC[C@@H](O)CO 85246107 756980077 /nfs/dbraw/zinc/98/00/77/756980077.db2.gz HMUDXKZPEDFJEP-MRVPVSSYSA-N 0 1 185.227 -1.137 10 0 AAAEMN COCCNC(=O)CCc1nn[nH]n1 95316774 756985674 /nfs/dbraw/zinc/98/56/74/756985674.db2.gz FRNOHBYIUGINOV-UHFFFAOYSA-N 0 1 199.214 -1.105 10 0 AAAEMN NC(=O)CONC(=O)c1nnc[nH]1 121975564 756988698 /nfs/dbraw/zinc/98/86/98/756988698.db2.gz HYDDJFMISPHVCY-UHFFFAOYSA-N 0 1 185.143 -2.049 10 0 AAAEMN NC(=O)CONC(=O)c1nc[nH]n1 121975564 756988716 /nfs/dbraw/zinc/98/87/16/756988716.db2.gz HYDDJFMISPHVCY-UHFFFAOYSA-N 0 1 185.143 -2.049 10 0 AAAEMN Nc1cc(N[C@@H]2CO[N-]C2=O)nc[nH+]1 306776074 757075005 /nfs/dbraw/zinc/07/50/05/757075005.db2.gz XUTCFCMOMSVBET-SCSAIBSYSA-N 0 1 195.182 -1.099 10 0 AAAEMN Cc1noc(CNC[C@H](N)C(N)=O)n1 235802852 571965836 /nfs/dbraw/zinc/96/58/36/571965836.db2.gz KDNLQWUDXRKDGT-YFKPBYRVSA-N 0 1 199.214 -1.720 10 0 AAAEMN C[C@@H](CO)[NH2+][C@H](CN)C(=O)[O-] 300825513 571970178 /nfs/dbraw/zinc/97/01/78/571970178.db2.gz BUOXVABZONUXDD-CRCLSJGQSA-N 0 1 162.189 -1.631 10 0 AAAEMN C[C@@H](CO)N[C@H](C[NH3+])C(=O)[O-] 300825513 571970180 /nfs/dbraw/zinc/97/01/80/571970180.db2.gz BUOXVABZONUXDD-CRCLSJGQSA-N 0 1 162.189 -1.631 10 0 AAAEMN Nc1ncnc2[nH]c([C@@H](O)CO)nc12 32203340 571970771 /nfs/dbraw/zinc/97/07/71/571970771.db2.gz GTUROBPXBJNFIQ-VKHMYHEASA-N 0 1 195.182 -1.039 10 0 AAAEMN C[C@@H](OC=O)C(=O)N1CCNCC1 39115207 571996830 /nfs/dbraw/zinc/99/68/30/571996830.db2.gz XGKNIOYVXOOBAI-SSDOTTSWSA-N 0 1 186.211 -1.020 10 0 AAAEMN CCONC[C@@H](N)C(N)=O 233774866 571998372 /nfs/dbraw/zinc/99/83/72/571998372.db2.gz NKXQANKLSQADAM-SCSAIBSYSA-N 0 1 147.178 -1.660 10 0 AAAEMN CNC(=O)[C@H](C)NCC(=O)NC1CC1 35140827 572012562 /nfs/dbraw/zinc/01/25/62/572012562.db2.gz ORAJLLHRCBSLOM-LURJTMIESA-N 0 1 199.254 -1.011 10 0 AAAEMN NC(=O)[C@H]1CCC[C@H](C(N)=O)N1 14657995 572012581 /nfs/dbraw/zinc/01/25/81/572012581.db2.gz LOVQGUOGVLKMQT-RFZPGFLSSA-N 0 1 171.200 -1.532 10 0 AAAEMN C[C@H](NCC(=O)NC1CC1)C(N)=O 35142747 572015025 /nfs/dbraw/zinc/01/50/25/572015025.db2.gz LMNMLZJFRFWIGP-YFKPBYRVSA-N 0 1 185.227 -1.272 10 0 AAAEMN CC(C)NC(=O)CN[C@H](C)C(N)=O 35148315 572016474 /nfs/dbraw/zinc/01/64/74/572016474.db2.gz HLLWCVPYXRAWEN-ZCFIWIBFSA-N 0 1 187.243 -1.026 10 0 AAAEMN NC(=O)[C@H](N)CO[C@H]1CCOC1 82455308 572022374 /nfs/dbraw/zinc/02/23/74/572022374.db2.gz QFHLYGMFTQYXDS-NTSWFWBYSA-N 0 1 174.200 -1.396 10 0 AAAEMN CN(C)CC[S@](=O)C[C@@H](O)CO 526886331 572035039 /nfs/dbraw/zinc/03/50/39/572035039.db2.gz QWTSNQVLHSVWAF-MADCSZMMSA-N 0 1 195.284 -1.350 10 0 AAAEMN CN1CCN(CCNC=O)CC1 60149117 572062470 /nfs/dbraw/zinc/06/24/70/572062470.db2.gz ACXARFSFYTUFFS-UHFFFAOYSA-N 0 1 171.244 -1.020 10 0 AAAEMN C[C@@H](CO)C[NH2+][C@H](CN)C(=O)[O-] 300935052 572092601 /nfs/dbraw/zinc/09/26/01/572092601.db2.gz DFMXVQYDTMUVTC-PHDIDXHHSA-N 0 1 176.216 -1.384 10 0 AAAEMN C[C@H](CO)C[NH2+][C@@H](CN)C(=O)[O-] 300935057 572092593 /nfs/dbraw/zinc/09/25/93/572092593.db2.gz DFMXVQYDTMUVTC-WDSKDSINSA-N 0 1 176.216 -1.384 10 0 AAAEMN NC[C@H]([NH2+]CC1(O)CCC1)C(=O)[O-] 300950637 572129082 /nfs/dbraw/zinc/12/90/82/572129082.db2.gz FLDJGLTVDZIDAO-LURJTMIESA-N 0 1 188.227 -1.097 10 0 AAAEMN CO[C@@H]1C[C@H]1C(=O)NCc1nn[nH]n1 690018347 757348496 /nfs/dbraw/zinc/34/84/96/757348496.db2.gz GTDYFVYMQRNMHZ-RFZPGFLSSA-N 0 1 197.198 -1.149 10 0 AAAEMN CO[C@@H]1C[C@H]1C(=O)NOCC(N)=O 689961048 757350578 /nfs/dbraw/zinc/35/05/78/757350578.db2.gz OFEAJADZFCINNX-RFZPGFLSSA-N 0 1 188.183 -1.446 10 0 AAAEMN COC[C@@H](N)C(=O)N(C)OC 88003674 572915859 /nfs/dbraw/zinc/91/58/59/572915859.db2.gz QHRISRRGMYNQRW-RXMQYKEDSA-N 0 1 162.189 -1.020 10 0 AAAEMN CN(C)C(=O)CN[C@@H]1CCN(C)C1=O 70582968 572236658 /nfs/dbraw/zinc/23/66/58/572236658.db2.gz AHXSPQGYDCKXJL-SSDOTTSWSA-N 0 1 199.254 -1.105 10 0 AAAEMN O=C([O-])[C@H]1C[N@@H+]2CCNC[C@H]12 250808631 572534304 /nfs/dbraw/zinc/53/43/04/572534304.db2.gz CYMCXUKORFCUMM-NTSWFWBYSA-N 0 1 156.185 -1.025 10 0 AAAEMN O=C([O-])[C@H]1C[N@H+]2CCNC[C@H]12 250808631 572534305 /nfs/dbraw/zinc/53/43/05/572534305.db2.gz CYMCXUKORFCUMM-NTSWFWBYSA-N 0 1 156.185 -1.025 10 0 AAAEMN CNC(=O)[C@H](C)N[C@@H]1CCN(C)C1=O 70583167 572706601 /nfs/dbraw/zinc/70/66/01/572706601.db2.gz LKCWETMTJKKSMY-NKWVEPMBSA-N 0 1 199.254 -1.059 10 0 AAAEMN COC[C@H](N)C(=O)N1CC(OC)C1 308141815 572830391 /nfs/dbraw/zinc/83/03/91/572830391.db2.gz LQJANWPCHMTCPJ-ZETCQYMHSA-N 0 1 188.227 -1.183 10 0 AAAEMN NC(=O)CN1CC[C@@]2(CNC(=O)C2)C1 1116842129 757618100 /nfs/dbraw/zinc/61/81/00/757618100.db2.gz XFSSIXCYHMLRIL-SECBINFHSA-N 0 1 197.238 -1.316 10 0 AAAEMN NC(=O)CN1CC[C@]2(CNC(=O)C2)C1 1116842130 757619210 /nfs/dbraw/zinc/61/92/10/757619210.db2.gz XFSSIXCYHMLRIL-VIFPVBQESA-N 0 1 197.238 -1.316 10 0 AAAEMN NC(=O)COCCc1c[nH]nn1 1117737128 757627855 /nfs/dbraw/zinc/62/78/55/757627855.db2.gz HANFOUBPWRGECF-UHFFFAOYSA-N 0 1 170.172 -1.151 10 0 AAAEMN O[C@H]1C[C@@H](O)CN(Cc2nnc[nH]2)C1 1118556194 757694251 /nfs/dbraw/zinc/69/42/51/757694251.db2.gz DDLAAPMUXPDUTC-KNVOCYPGSA-N 0 1 198.226 -1.268 10 0 AAAEMN CC(=O)NCCNc1nc(N)n[nH]1 85420381 573016217 /nfs/dbraw/zinc/01/62/17/573016217.db2.gz QVCRJEKVFQLIGW-UHFFFAOYSA-N 0 1 184.203 -1.065 10 0 AAAEMN CNC(=O)CNc1nc(N)n[nH]1 85420368 573016249 /nfs/dbraw/zinc/01/62/49/573016249.db2.gz BISUCEOAPSSZSW-UHFFFAOYSA-N 0 1 170.176 -1.455 10 0 AAAEMN NC(=O)[C@@H]1CCCN1c1nc(N)n[nH]1 85420899 573016263 /nfs/dbraw/zinc/01/62/63/573016263.db2.gz AKOCMZFNOVXHGB-BYPYZUCNSA-N 0 1 196.214 -1.159 10 0 AAAEMN NC(=O)CN1CC[C@@]2(O)C[C@H]2C1 1118563541 757702036 /nfs/dbraw/zinc/70/20/36/757702036.db2.gz NGTURFCYZOJBIZ-POYBYMJQSA-N 0 1 170.212 -1.072 10 0 AAAEMN NNC1=NNc2[nH][nH]c(=O)c2S1 104571095 573017471 /nfs/dbraw/zinc/01/74/71/573017471.db2.gz QEYBUMZJSCPMDD-UHFFFAOYSA-N 0 1 186.200 -1.045 10 0 AAAEMN Nc1n[nH]c(N2CC(=O)NC(=O)C2)n1 85420704 573017714 /nfs/dbraw/zinc/01/77/14/573017714.db2.gz YOLYUDSOCUYVEF-UHFFFAOYSA-N 0 1 196.170 -2.150 10 0 AAAEMN Nc1n[nH]c(NC[C@H](O)CO)n1 85420848 573017795 /nfs/dbraw/zinc/01/77/95/573017795.db2.gz RIMPXTUERWMLGV-VKHMYHEASA-N 0 1 173.176 -1.848 10 0 AAAEMN C[C@@](O)(CO)CNc1nc(N)n[nH]1 85420851 573019045 /nfs/dbraw/zinc/01/90/45/573019045.db2.gz DGECGQVIHNRDFK-LURJTMIESA-N 0 1 187.203 -1.458 10 0 AAAEMN C[C@@H](O)CN1C[C@H](O)C[C@H]1C(N)=O 1118855469 757721597 /nfs/dbraw/zinc/72/15/97/757721597.db2.gz IAEWAZBRKYQLKJ-QYNIQEEDSA-N 0 1 188.227 -1.712 10 0 AAAEMN NC(=O)CN1C[C@H]2C(=O)OC[C@H]2C1 1118850799 757721638 /nfs/dbraw/zinc/72/16/38/757721638.db2.gz RFQYJRSQZXIKNB-PHDIDXHHSA-N 0 1 184.195 -1.424 10 0 AAAEMN C[C@H]1OC(=O)C(N)=C1O 104567535 573020957 /nfs/dbraw/zinc/02/09/57/573020957.db2.gz CIKFOIDNYDBHKC-GBXIJSLDSA-N 0 1 129.115 -1.172 10 0 AAAEMN O[C@H]1CN(Cc2nnc[nH]2)CC[C@H]1O 1119317357 757753925 /nfs/dbraw/zinc/75/39/25/757753925.db2.gz LCTMNSDWFXEGHX-RQJHMYQMSA-N 0 1 198.226 -1.268 10 0 AAAEMN CC(=O)CNC(CO)CO 1119311828 757761642 /nfs/dbraw/zinc/76/16/42/757761642.db2.gz FAVZKXOYQQCZQF-UHFFFAOYSA-N 0 1 147.174 -1.482 10 0 AAAEMN Cn1nc(CN)n(C)c1=O 104584944 573041945 /nfs/dbraw/zinc/04/19/45/573041945.db2.gz PNFXOKOOZZBNAI-UHFFFAOYSA-N 0 1 142.162 -1.423 10 0 AAAEMN O=c1cc(O)nc(N2CC[NH2+]CC2)[n-]1 82450635 573042180 /nfs/dbraw/zinc/04/21/80/573042180.db2.gz HXWVZNAUJANZPN-UHFFFAOYSA-N 0 1 196.210 -1.115 10 0 AAAEMN C[C@@H]1[C@H](NC(=O)C(N)=O)CCN1C 1119642334 757800089 /nfs/dbraw/zinc/80/00/89/757800089.db2.gz VTPIBMPBPAWJML-PHDIDXHHSA-N 0 1 185.227 -1.320 10 0 AAAEMN C[C@H]1[C@H](NC(=O)C(N)=O)CCN1C 1119642333 757800164 /nfs/dbraw/zinc/80/01/64/757800164.db2.gz VTPIBMPBPAWJML-NTSWFWBYSA-N 0 1 185.227 -1.320 10 0 AAAEMN C[C@H]1[C@@H](NC(=O)C(N)=O)CCN1C 1119642336 757800956 /nfs/dbraw/zinc/80/09/56/757800956.db2.gz VTPIBMPBPAWJML-WDSKDSINSA-N 0 1 185.227 -1.320 10 0 AAAEMN C[C@@H]1[C@@H](NC(=O)C(N)=O)CCN1C 1119642335 757801568 /nfs/dbraw/zinc/80/15/68/757801568.db2.gz VTPIBMPBPAWJML-RITPCOANSA-N 0 1 185.227 -1.320 10 0 AAAEMN OC[C@H](O)CN1CCc2n[nH]nc2C1 1119762288 757802856 /nfs/dbraw/zinc/80/28/56/757802856.db2.gz DQUYECRPQIWAMF-ZCFIWIBFSA-N 0 1 198.226 -1.484 10 0 AAAEMN CC(=O)N[C@@H]1NCC[C@@H](O)[C@@H]1O 209690294 573065366 /nfs/dbraw/zinc/06/53/66/573065366.db2.gz MNIZPEAGGGLBFK-VQVTYTSYSA-N 0 1 174.200 -1.836 10 0 AAAEMN NC1=NN=C([C@@H](N)CO)CS1 215045092 573070655 /nfs/dbraw/zinc/07/06/55/573070655.db2.gz VLDYWXLONLWEBL-VKHMYHEASA-N 0 1 174.229 -1.277 10 0 AAAEMN NC(=O)CCNC1COC1 82488062 573072090 /nfs/dbraw/zinc/07/20/90/573072090.db2.gz XZHUBZCWGOQZGH-UHFFFAOYSA-N 0 1 144.174 -1.150 10 0 AAAEMN CN[C@H](C[NH2+]C)C(=O)[O-] 104619185 573080048 /nfs/dbraw/zinc/08/00/48/573080048.db2.gz AWNBKWIVRUZDKR-SCSAIBSYSA-N 0 1 132.163 -1.122 10 0 AAAEMN C[C@@H](O)C(=O)NC[C@@H](O)c1cnc[nH]1 1123994672 757859334 /nfs/dbraw/zinc/85/93/34/757859334.db2.gz HSLHDULASBDSMK-IYSWYEEDSA-N 0 1 199.210 -1.060 10 0 AAAEMN C[C@@H](O)C(=O)NC[C@H](O)c1cnc[nH]1 1123994673 757860199 /nfs/dbraw/zinc/86/01/99/757860199.db2.gz HSLHDULASBDSMK-VDTYLAMSSA-N 0 1 199.210 -1.060 10 0 AAAEMN NC(=O)CNC(=O)Cc1nnc[nH]1 1136153965 757874487 /nfs/dbraw/zinc/87/44/87/757874487.db2.gz BZBZFAWEQFMOAQ-UHFFFAOYSA-N 0 1 183.171 -2.051 10 0 AAAEMN C[C@@H](OC(=O)C[NH3+])C(=O)[O-] 104637687 573105804 /nfs/dbraw/zinc/10/58/04/573105804.db2.gz NLOLSFFOONQBMY-GSVOUGTGSA-N 0 1 147.130 -1.039 10 0 AAAEMN CC(C)NC(=O)[C@@H](N)CO 104641180 573109528 /nfs/dbraw/zinc/10/95/28/573109528.db2.gz HQELMRRDXNZEGS-YFKPBYRVSA-N 0 1 146.190 -1.169 10 0 AAAEMN N[C@H]1CO[C@H](CO)CC1=O 104645738 573113650 /nfs/dbraw/zinc/11/36/50/573113650.db2.gz WBUVRLKDRKTOQE-WHFBIAKZSA-N 0 1 145.158 -1.336 10 0 AAAEMN C[C@@]1(O)CCN([C@@H]2CC(=O)NC2=O)C1 235472364 573125565 /nfs/dbraw/zinc/12/55/65/573125565.db2.gz GDBYWTZSPOHPJC-HZGVNTEJSA-N 0 1 198.222 -1.142 10 0 AAAEMN CN(C)[C@@H]1CNCCNC1=O 238290016 573148151 /nfs/dbraw/zinc/14/81/51/573148151.db2.gz CCRGQLOGFKFKKN-ZCFIWIBFSA-N 0 1 157.217 -1.364 10 0 AAAEMN C[N@@H+]1CCN[C@@H](CC(=O)[O-])[C@@H]1CO 215080913 573170923 /nfs/dbraw/zinc/17/09/23/573170923.db2.gz YFLCXLVETDEYNY-BQBZGAKWSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[N@H+]1CCN[C@@H](CC(=O)[O-])[C@@H]1CO 215080913 573170927 /nfs/dbraw/zinc/17/09/27/573170927.db2.gz YFLCXLVETDEYNY-BQBZGAKWSA-N 0 1 188.227 -1.274 10 0 AAAEMN NC(=O)CCC(=O)NCc1c[nH]nn1 1142958707 758064902 /nfs/dbraw/zinc/06/49/02/758064902.db2.gz WCGPIUMYFIBPKI-UHFFFAOYSA-N 0 1 197.198 -1.314 10 0 AAAEMN CC[C@](C)(O)C(=O)NCc1nn[nH]n1 1143974278 758108491 /nfs/dbraw/zinc/10/84/91/758108491.db2.gz HTYVUWWHXFJKJD-ZETCQYMHSA-N 0 1 199.214 -1.023 10 0 AAAEMN CN(CCO)c1cc(=O)[nH]c(N)n1 238313281 573208230 /nfs/dbraw/zinc/20/82/30/573208230.db2.gz OEGIAWHXDFLCFX-UHFFFAOYSA-N 0 1 184.199 -1.219 10 0 AAAEMN c1nn2nnnc2[nH]1 104709824 573214371 /nfs/dbraw/zinc/21/43/71/573214371.db2.gz YULOZENVPDKYHH-UHFFFAOYSA-N 0 1 110.080 -1.153 10 0 AAAEMN O=c1cnn(C[C@H]2C[C@H]2CO)c(=O)[nH]1 197208924 573218300 /nfs/dbraw/zinc/21/83/00/573218300.db2.gz KOSBOLCLWMNHBE-RITPCOANSA-N 0 1 197.194 -1.440 10 0 AAAEMN [NH3+]CC1=CC(C(=O)[O-])=NS1(=O)=O 257973466 573218388 /nfs/dbraw/zinc/21/83/88/573218388.db2.gz VYZJOEAHDXGOMF-UHFFFAOYSA-N 0 1 190.180 -1.302 10 0 AAAEMN CN1C(=O)N[C@@]2(N)NC1=NC(=O)N2C 238321417 573226849 /nfs/dbraw/zinc/22/68/49/573226849.db2.gz WQJWLPMMEAXKGV-ZCFIWIBFSA-N 0 1 198.186 -1.778 10 0 AAAEMN CN1C(=O)[C@@H](N)C(=O)c2c1ncn2C 238322548 573235093 /nfs/dbraw/zinc/23/50/93/573235093.db2.gz VFANUFHYCYJMTA-BYPYZUCNSA-N 0 1 194.194 -1.094 10 0 AAAEMN N[C@@H](CO)C(=O)NCCc1cc[nH]c1 259044722 573241997 /nfs/dbraw/zinc/24/19/97/573241997.db2.gz VDSPFPZOFNERJI-QMMMGPOBSA-N 0 1 197.238 -1.007 10 0 AAAEMN COC(=O)C1=NOC[C@H]2[C@H](N)C(=O)N12 238317159 573249325 /nfs/dbraw/zinc/24/93/25/573249325.db2.gz DXOHWFDYPGGVIK-IMJSIDKUSA-N 0 1 199.166 -1.959 10 0 AAAEMN CC1(C)CNCCN1S(N)(=O)=O 116156247 573250915 /nfs/dbraw/zinc/25/09/15/573250915.db2.gz ONXSBCKXVVYDCZ-UHFFFAOYSA-N 0 1 193.272 -1.126 10 0 AAAEMN NC(=O)NC(=O)[C@H]([NH3+])CC(=O)[O-] 86076535 573255665 /nfs/dbraw/zinc/25/56/65/573255665.db2.gz GGWKSULCGFFEDX-UWTATZPHSA-N 0 1 175.144 -2.017 10 0 AAAEMN Cn1cc(NC[C@H](N)C(N)=O)cn1 236061153 573259974 /nfs/dbraw/zinc/25/99/74/573259974.db2.gz GYEIHIVTYFJKPI-LURJTMIESA-N 0 1 183.215 -1.355 10 0 AAAEMN N[C@@H]1C(=O)N[C@H](CO)[C@@H](O)[C@@H]1O 142332473 573261173 /nfs/dbraw/zinc/26/11/73/573261173.db2.gz IKZBGISFGHLFHK-KKQCNMDGSA-N 0 1 176.172 -3.474 10 0 AAAEMN C[C@@H]1CC[C@@H]1NC(=O)CNC(=O)CN 308535438 573272910 /nfs/dbraw/zinc/27/29/10/573272910.db2.gz MDQKKYIICAQCTI-RQJHMYQMSA-N 0 1 199.254 -1.024 10 0 AAAEMN CO[C@@H]1CN2C(=O)[C@@H](N)[C@@H]2CO1 238330073 573273021 /nfs/dbraw/zinc/27/30/21/573273021.db2.gz YTZDEAHRUFBSEW-ZLUOBGJFSA-N 0 1 172.184 -1.473 10 0 AAAEMN NC(=O)C1(NC2CC2)CNC1 86161361 573275493 /nfs/dbraw/zinc/27/54/93/573275493.db2.gz HTGMARPWMNSLFN-UHFFFAOYSA-N 0 1 155.201 -1.434 10 0 AAAEMN CNC(=O)[C@H]1O[C@H]2CNC[C@@H]1O2 238332301 573280940 /nfs/dbraw/zinc/28/09/40/573280940.db2.gz FBUKRYBCXYXWEC-ZLUOBGJFSA-N 0 1 172.184 -1.554 10 0 AAAEMN CNC(=O)c1[nH]c(=O)n(C)c1O 238331879 573281615 /nfs/dbraw/zinc/28/16/15/573281615.db2.gz ZWOJWYHLNUHECS-GSVOUGTGSA-N 0 1 171.156 -1.717 10 0 AAAEMN O=c1[nH]c2nn[nH]c2[nH]1 257988826 573281763 /nfs/dbraw/zinc/28/17/63/573281763.db2.gz KNIXOEKARWCMJX-UHFFFAOYSA-N 0 1 125.091 -1.026 10 0 AAAEMN Cn1cc(Cn2ncnc2CN)nn1 236093505 573284767 /nfs/dbraw/zinc/28/47/67/573284767.db2.gz BCSZCDNVXKATGM-UHFFFAOYSA-N 0 1 193.214 -1.086 10 0 AAAEMN COC(=O)[C@H]1COC(CN)=N1 238334046 573286223 /nfs/dbraw/zinc/28/62/23/573286223.db2.gz RDBKQYFFWRIRPM-SCSAIBSYSA-N 0 1 158.157 -1.085 10 0 AAAEMN CNCN[C@H]1CCS(=O)(=O)C1 258620808 573290839 /nfs/dbraw/zinc/29/08/39/573290839.db2.gz JMNOQZSXBSGOHV-LURJTMIESA-N 0 1 178.257 -1.060 10 0 AAAEMN Cn1nnc(CC(=O)C2(N)CC2)n1 236114841 573294097 /nfs/dbraw/zinc/29/40/97/573294097.db2.gz DIILPDWAGCOQDZ-UHFFFAOYSA-N 0 1 181.199 -1.187 10 0 AAAEMN Cn1nnc(C[C@H](O)c2c[nH]nn2)n1 236144158 573297922 /nfs/dbraw/zinc/29/79/22/573297922.db2.gz IIRLYOQNIODJFH-YFKPBYRVSA-N 0 1 195.186 -1.396 10 0 AAAEMN C[N@H+]1C[C@@H]2C(=O)NC[C@@]2(C(=O)[O-])C1 238346613 573310099 /nfs/dbraw/zinc/31/00/99/573310099.db2.gz PYRLJIUGTXGSIZ-SVGQVSJJSA-N 0 1 184.195 -1.251 10 0 AAAEMN [NH3+][C@H](C(=O)[O-])C12OCC(CO1)CO2 259418507 573323826 /nfs/dbraw/zinc/32/38/26/573323826.db2.gz INYJGLVIEHPMSD-KPPVHYKDSA-N 0 1 189.167 -1.255 10 0 AAAEMN CC(CO)(CO)NC[C@@H]([NH3+])C(=O)[O-] 129526066 573331123 /nfs/dbraw/zinc/33/11/23/573331123.db2.gz PFFCYCMJEQMIFD-RXMQYKEDSA-N 0 1 192.215 -2.269 10 0 AAAEMN C[C@@H](O)CNC(=O)[C@]1(N)CCOC1 82963568 573337594 /nfs/dbraw/zinc/33/75/94/573337594.db2.gz TYVVVTFBMRHSJH-SVRRBLITSA-N 0 1 188.227 -1.399 10 0 AAAEMN N[C@@]1(C(=O)NCCO)CCOC1 82963483 573338940 /nfs/dbraw/zinc/33/89/40/573338940.db2.gz TUQUEBFIMDDWKB-ZETCQYMHSA-N 0 1 174.200 -1.787 10 0 AAAEMN N[C@]1(C(=O)Nc2ncc[nH]2)CCOC1 82986174 573343596 /nfs/dbraw/zinc/34/35/96/573343596.db2.gz VLHCSWXFBWMDKU-MRVPVSSYSA-N 0 1 196.210 -1.112 10 0 AAAEMN NC(=O)[C@H]1C=C[C@H](C(N)=O)N1 214708955 573344506 /nfs/dbraw/zinc/34/45/06/573344506.db2.gz NZTSDWJBESPHHV-QWWZWVQMSA-N 0 1 155.157 -2.146 10 0 AAAEMN Nc1n[nH]c([C@@]2(N)CCOC2)n1 82964960 573346304 /nfs/dbraw/zinc/34/63/04/573346304.db2.gz PUUQBAIUZHFTMP-ZCFIWIBFSA-N 0 1 169.188 -1.039 10 0 AAAEMN C[C@H]([N-]c1nnc(C[NH3+])o1)C(N)=O 235570898 573354137 /nfs/dbraw/zinc/35/41/37/573354137.db2.gz SIRATTOVTFDXBF-VKHMYHEASA-N 0 1 185.187 -1.186 10 0 AAAEMN NCC(=O)NCC(=O)NC1CC=CC1 133022841 573359593 /nfs/dbraw/zinc/35/95/93/573359593.db2.gz LENXQPGQNDPQLJ-UHFFFAOYSA-N 0 1 197.238 -1.104 10 0 AAAEMN Cc1nnn(CCNC2COC2)n1 308381036 573423314 /nfs/dbraw/zinc/42/33/14/573423314.db2.gz QICLWQHXJGOZNP-UHFFFAOYSA-N 0 1 183.215 -1.030 10 0 AAAEMN OC[C@@H](O)[C@@H](O)c1cnc[nH]1 136661998 573445736 /nfs/dbraw/zinc/44/57/36/573445736.db2.gz ABDKJICLXDSVKH-RITPCOANSA-N 0 1 158.157 -1.204 10 0 AAAEMN Nc1nc(=O)nc2[n-]s[n+](O)c1-2 687728659 571909322 /nfs/dbraw/zinc/90/93/22/571909322.db2.gz HHHQJWGWQFVIHG-UHFFFAOYSA-N 0 1 185.168 -1.453 10 0 AAAEMN C[C@H](CC(N)=O)[NH2+][C@H](CN)C(=O)[O-] 300806472 571943355 /nfs/dbraw/zinc/94/33/55/571943355.db2.gz ABGGXCZPTZLRHR-RFZPGFLSSA-N 0 1 189.215 -1.748 10 0 AAAEMN CCNC(=O)CN1CCNCCC1=O 711205244 571919909 /nfs/dbraw/zinc/91/99/09/571919909.db2.gz AAMIAKIFLRMFMC-UHFFFAOYSA-N 0 1 199.254 -1.056 10 0 AAAEMN C[C@@H]1N=c2nc[nH]c2=C(C(N)=O)N1 13216355 571978118 /nfs/dbraw/zinc/97/81/18/571978118.db2.gz JBLJUTZCNWZCCT-VKHMYHEASA-N 0 1 179.183 -2.428 10 0 AAAEMN Cn1cc(C[NH2+]C[C@H](N)C(=O)[O-])cn1 81123173 571978206 /nfs/dbraw/zinc/97/82/06/571978206.db2.gz AZQLWGKTZPECQA-ZETCQYMHSA-N 0 1 198.226 -1.078 10 0 AAAEMN CCCNC(=O)CN[C@@H](C)C(N)=O 35148395 572015351 /nfs/dbraw/zinc/01/53/51/572015351.db2.gz RSMJSBOQKGPFPV-LURJTMIESA-N 0 1 187.243 -1.024 10 0 AAAEMN CNCN1CCN(C=O)CC1 258684917 573492406 /nfs/dbraw/zinc/49/24/06/573492406.db2.gz PVTDUPGDRBPXJY-UHFFFAOYSA-N 0 1 157.217 -1.063 10 0 AAAEMN C[C@H](NCC(=O)NC(N)=O)C(N)=O 35794928 572036131 /nfs/dbraw/zinc/03/61/31/572036131.db2.gz ZZUIMGWCPOMIAB-VKHMYHEASA-N 0 1 188.187 -2.355 10 0 AAAEMN CCN(C)C(=O)CN[C@H](C)C(N)=O 35794604 572036611 /nfs/dbraw/zinc/03/66/11/572036611.db2.gz HDRNTHMHTXXZJD-ZCFIWIBFSA-N 0 1 187.243 -1.072 10 0 AAAEMN CNC(=O)c1nnc(=NN)[nH]c1NC 33884330 572041472 /nfs/dbraw/zinc/04/14/72/572041472.db2.gz HFYUOVUAFYIWAY-UHFFFAOYSA-N 0 1 197.202 -1.442 10 0 AAAEMN N=C1N[C@H](O)[C@@H](O)N1 34160020 572060445 /nfs/dbraw/zinc/06/04/45/572060445.db2.gz WHNIIQCISBORRE-JCYAYHJZSA-N 0 1 117.108 -2.459 10 0 AAAEMN C[C@H]([NH3+])[C@H](O)C[P@](=O)([O-])O 34316721 572071822 /nfs/dbraw/zinc/07/18/22/572071822.db2.gz HHQGZLVLHFFTAH-IUYQGCFVSA-N 0 1 169.117 -1.128 10 0 AAAEMN C[N@H+]1C[C@@H]2C(=O)NC(=O)[C@H]2[C@H]1C(=O)[O-] 250639329 572504811 /nfs/dbraw/zinc/50/48/11/572504811.db2.gz SSMZDFPREAWWLN-LMVFSUKVSA-N 0 1 198.178 -1.726 10 0 AAAEMN C[C@H](N)CN=C1NC(N)=NC(=O)C1=O 238423039 573513279 /nfs/dbraw/zinc/51/32/79/573513279.db2.gz NAEKOZRXFIJIGT-VKHMYHEASA-N 0 1 197.198 -2.254 10 0 AAAEMN C[C@H]1COCCN1C[C@H](N)C(N)=O 45389299 572535754 /nfs/dbraw/zinc/53/57/54/572535754.db2.gz UZHFIRIHXPQHTB-BQBZGAKWSA-N 0 1 187.243 -1.480 10 0 AAAEMN C[N@@H+]1CCN[C@H](CCO)[C@H]1C(=O)[O-] 250366043 572637095 /nfs/dbraw/zinc/63/70/95/572637095.db2.gz FZBZUGZZCCIQEK-RQJHMYQMSA-N 0 1 188.227 -1.274 10 0 AAAEMN C[N@H+]1CCN[C@H](CCO)[C@H]1C(=O)[O-] 250366043 572637099 /nfs/dbraw/zinc/63/70/99/572637099.db2.gz FZBZUGZZCCIQEK-RQJHMYQMSA-N 0 1 188.227 -1.274 10 0 AAAEMN CNCc1cn(CC(N)=O)nn1 85272549 572720133 /nfs/dbraw/zinc/72/01/33/572720133.db2.gz RNMCYIIGWPARDN-UHFFFAOYSA-N 0 1 169.188 -1.517 10 0 AAAEMN NC(=O)CNC(=O)[C@@H](N)CCO 238678642 573541665 /nfs/dbraw/zinc/54/16/65/573541665.db2.gz SVONFOPGVYPZAO-BYPYZUCNSA-N 0 1 175.188 -2.702 10 0 AAAEMN C[N@@H+](CC(N)=O)C[C@@H](O)C(=O)[O-] 307930410 572777834 /nfs/dbraw/zinc/77/78/34/572777834.db2.gz BTSDWNAGDNWRRF-SCSAIBSYSA-N 0 1 176.172 -2.151 10 0 AAAEMN C[N@H+](CC(N)=O)C[C@@H](O)C(=O)[O-] 307930410 572777837 /nfs/dbraw/zinc/77/78/37/572777837.db2.gz BTSDWNAGDNWRRF-SCSAIBSYSA-N 0 1 176.172 -2.151 10 0 AAAEMN C[C@@H]1CC(=O)NC[C@@]1(N)C(N)=O 215270030 573559501 /nfs/dbraw/zinc/55/95/01/573559501.db2.gz MYHOIHPIFQKFQK-FBCQKBJTSA-N 0 1 171.200 -1.675 10 0 AAAEMN NC(=O)[C@@H](N)[C@@H]1CSCCO1 215266594 573559512 /nfs/dbraw/zinc/55/95/12/573559512.db2.gz ZBIHBKBDCFMSFX-WHFBIAKZSA-N 0 1 176.241 -1.069 10 0 AAAEMN NC(=O)[C@@H](N)CO[C@@H]1CCCOC1 308129396 572784725 /nfs/dbraw/zinc/78/47/25/572784725.db2.gz CZRVBIQFPCMJIB-RQJHMYQMSA-N 0 1 188.227 -1.005 10 0 AAAEMN OC[C@H](O)CNCc1cccnn1 236516658 572798197 /nfs/dbraw/zinc/79/81/97/572798197.db2.gz UAQXVEHALIBXOU-MRVPVSSYSA-N 0 1 183.211 -1.081 10 0 AAAEMN NC(=O)[C@@H](CO)NC(=O)[C@@H](N)CO 238579808 572828749 /nfs/dbraw/zinc/82/87/49/572828749.db2.gz HDOZMIGAWQOTIH-IUYQGCFVSA-N 0 1 191.187 -3.732 10 0 AAAEMN COC(=O)[C@@H]([NH3+])[C@@H](O)C(=O)[O-] 145122497 573562883 /nfs/dbraw/zinc/56/28/83/573562883.db2.gz SWZOOWZMOTUFOL-STHAYSLISA-N 0 1 163.129 -2.068 10 0 AAAEMN COC[C@H](N)C(=O)NCC[C@H](C)O 88004665 572913525 /nfs/dbraw/zinc/91/35/25/572913525.db2.gz IGFXXTYLHHPDBY-BQBZGAKWSA-N 0 1 190.243 -1.153 10 0 AAAEMN CCN(CCO)C(=O)[C@@H](N)COC 88003232 572917083 /nfs/dbraw/zinc/91/70/83/572917083.db2.gz DFXTXKFHOUQGSQ-ZETCQYMHSA-N 0 1 190.243 -1.199 10 0 AAAEMN COC[C@H](N)C(=O)NC(C)(C)CO 88002755 572917143 /nfs/dbraw/zinc/91/71/43/572917143.db2.gz RSHDWIGTEWFBIR-LURJTMIESA-N 0 1 190.243 -1.153 10 0 AAAEMN COC[C@@H](N)C(=O)NCC(=O)OC 88003160 572917193 /nfs/dbraw/zinc/91/71/93/572917193.db2.gz QTPNDRMZUMEXID-RXMQYKEDSA-N 0 1 190.199 -1.751 10 0 AAAEMN COC[C@@H](N)C(=O)NC(C)(C)CO 88002754 572917209 /nfs/dbraw/zinc/91/72/09/572917209.db2.gz RSHDWIGTEWFBIR-ZCFIWIBFSA-N 0 1 190.243 -1.153 10 0 AAAEMN CCN(CCO)C(=O)[C@H](N)COC 88003231 572917215 /nfs/dbraw/zinc/91/72/15/572917215.db2.gz DFXTXKFHOUQGSQ-SSDOTTSWSA-N 0 1 190.243 -1.199 10 0 AAAEMN C[C@H]([NH3+])[C@H](O)[C@@H](O)[P@](=O)([O-])O 196968778 572917226 /nfs/dbraw/zinc/91/72/26/572917226.db2.gz STWQXQJYPZIGGN-HZLVTQRSSA-N 0 1 185.116 -1.809 10 0 AAAEMN COC[C@@H](N)C(=O)N(C)C[C@H](C)O 88004059 572917236 /nfs/dbraw/zinc/91/72/36/572917236.db2.gz WAXMBQOHSXZUFE-NKWVEPMBSA-N 0 1 190.243 -1.201 10 0 AAAEMN CC[C@H](CO)NC(=O)[C@H](N)COC 88002747 572917535 /nfs/dbraw/zinc/91/75/35/572917535.db2.gz DBPICANBTVETNF-RNFRBKRXSA-N 0 1 190.243 -1.153 10 0 AAAEMN [NH3+][C@@H](CNC[C@@H](O)CO)C(=O)[O-] 236292415 572968206 /nfs/dbraw/zinc/96/82/06/572968206.db2.gz YDNVWZHNYHJYPJ-UHNVWZDZSA-N 0 1 178.188 -2.659 10 0 AAAEMN NC(=O)[C@@H](N)CNCc1ccncn1 236293267 572967902 /nfs/dbraw/zinc/96/79/02/572967902.db2.gz GHLAUYIACGGIAL-ZETCQYMHSA-N 0 1 195.226 -1.621 10 0 AAAEMN [NH3+][C@@H](CNC[C@@H](O)C(F)F)C(=O)[O-] 236292386 572968159 /nfs/dbraw/zinc/96/81/59/572968159.db2.gz LXXISEOKIUCOGS-IUYQGCFVSA-N 0 1 198.169 -1.386 10 0 AAAEMN CN(CCO)c1cc(=NN)nc(N)[nH]1 87905374 572998853 /nfs/dbraw/zinc/99/88/53/572998853.db2.gz XCAPZCASNGRAPF-UHFFFAOYSA-N 0 1 198.230 -1.227 10 0 AAAEMN O=NC1=C(NO)N[C@H](O)[C@H](O)N1 59366658 572970208 /nfs/dbraw/zinc/97/02/08/572970208.db2.gz UUHUTTGASIOYEW-DUHBMQHGSA-N 0 1 176.132 -1.999 10 0 AAAEMN NC(=O)CNC(CO)CO 83694847 573591379 /nfs/dbraw/zinc/59/13/79/573591379.db2.gz XKYUDEHXLBGHBC-UHFFFAOYSA-N 0 1 148.162 -2.586 10 0 AAAEMN COC[C@H](N)C(=O)NC1CC(O)C1 88004832 573038309 /nfs/dbraw/zinc/03/83/09/573038309.db2.gz BZEREONNPGJASE-AHXFUIDQSA-N 0 1 188.227 -1.400 10 0 AAAEMN CC1=NCCNC2=C1C(=O)NC2=O 238259038 573047603 /nfs/dbraw/zinc/04/76/03/573047603.db2.gz DTPITMKUKBUBRU-UHFFFAOYSA-N 0 1 179.179 -1.039 10 0 AAAEMN CC[C@@]1(O)C(=O)NC(=O)N(C)C1=O 238278794 573103452 /nfs/dbraw/zinc/10/34/52/573103452.db2.gz DROQDVDNOFOYPJ-SSDOTTSWSA-N 0 1 186.167 -1.164 10 0 AAAEMN C[C@H](OC(=O)C[NH3+])C(=O)[O-] 104637684 573103065 /nfs/dbraw/zinc/10/30/65/573103065.db2.gz NLOLSFFOONQBMY-VKHMYHEASA-N 0 1 147.130 -1.039 10 0 AAAEMN C[NH+](C)[C@H](CN)C(=O)[O-] 77260175 573103118 /nfs/dbraw/zinc/10/31/18/573103118.db2.gz ZZVMKUHKJQQEES-SCSAIBSYSA-N 0 1 132.163 -1.040 10 0 AAAEMN NC(=O)[C@H](N)[C@H]([NH3+])C(=O)[O-] 104647138 573115075 /nfs/dbraw/zinc/11/50/75/573115075.db2.gz NEDYHWJIEGCPIN-NCGGTJAESA-N 0 1 147.134 -2.789 10 0 AAAEMN CN(C)CC(=O)N[C@@H](CO)CCO 308278728 573134953 /nfs/dbraw/zinc/13/49/53/573134953.db2.gz WVDHFJBXSJARSP-SSDOTTSWSA-N 0 1 190.243 -1.593 10 0 AAAEMN CC[S@](=O)NC1(C(N)=O)CNC1 715498161 573135173 /nfs/dbraw/zinc/13/51/73/573135173.db2.gz HYAJSUFKZICUQP-LBPRGKRZSA-N 0 1 191.256 -1.913 10 0 AAAEMN CC[S@@](=O)NC1(C(N)=O)CNC1 715498154 573137788 /nfs/dbraw/zinc/13/77/88/573137788.db2.gz HYAJSUFKZICUQP-GFCCVEGCSA-N 0 1 191.256 -1.913 10 0 AAAEMN [NH2+]=C(C[C@H]([NH3+])C(=O)[O-])NCC(=O)[O-] 238627667 573195430 /nfs/dbraw/zinc/19/54/30/573195430.db2.gz PDKFFNFJROOBDC-VKHMYHEASA-N 0 1 189.171 -1.560 10 0 AAAEMN O[C@@H]1CNCO1 104709909 573212376 /nfs/dbraw/zinc/21/23/76/573212376.db2.gz QIIYHNSTGCKJDZ-VKHMYHEASA-N 0 1 89.094 -1.118 10 0 AAAEMN NC(=O)C[C@@H]1C=C2NCCN2C1=O 257761620 573214968 /nfs/dbraw/zinc/21/49/68/573214968.db2.gz NAVPGACICRCZME-RXMQYKEDSA-N 0 1 181.195 -1.235 10 0 AAAEMN NC(=O)C[C@H]1C=C2NCCN2C1=O 257761621 573217426 /nfs/dbraw/zinc/21/74/26/573217426.db2.gz NAVPGACICRCZME-YFKPBYRVSA-N 0 1 181.195 -1.235 10 0 AAAEMN O=c1cnn(C[C@H]2C[C@@H]2CO)c(=O)[nH]1 197208899 573217316 /nfs/dbraw/zinc/21/73/16/573217316.db2.gz KOSBOLCLWMNHBE-PHDIDXHHSA-N 0 1 197.194 -1.440 10 0 AAAEMN CN(C)C1(C)C(=O)NC(=O)NC1=O 238321118 573228750 /nfs/dbraw/zinc/22/87/50/573228750.db2.gz RBJDSTXLZONFOQ-UHFFFAOYSA-N 0 1 185.183 -1.327 10 0 AAAEMN CNCC(=O)c1cn(C)c(=O)[nH]c1=O 238322320 573228957 /nfs/dbraw/zinc/22/89/57/573228957.db2.gz ZIRPVJGYLCVUAE-UHFFFAOYSA-N 0 1 197.194 -1.524 10 0 AAAEMN COC(=O)C1=NOC[C@@H]2[C@H](N)C(=O)N12 238317143 573250488 /nfs/dbraw/zinc/25/04/88/573250488.db2.gz DXOHWFDYPGGVIK-DMTCNVIQSA-N 0 1 199.166 -1.959 10 0 AAAEMN CNC(=O)c1c(O)n(C)c(=O)n1C 238316934 573250567 /nfs/dbraw/zinc/25/05/67/573250567.db2.gz SOJLAKATCSLRPN-BYPYZUCNSA-N 0 1 185.183 -1.375 10 0 AAAEMN CC(=O)OC[C@H]1NC(=O)[C@@H]1N 142404839 573262643 /nfs/dbraw/zinc/26/26/43/573262643.db2.gz PKNHXQJTQUXEIT-RFZPGFLSSA-N 0 1 158.157 -1.625 10 0 AAAEMN Cn1cc(NC[C@@H](N)C(N)=O)cn1 236061071 573262754 /nfs/dbraw/zinc/26/27/54/573262754.db2.gz GYEIHIVTYFJKPI-ZCFIWIBFSA-N 0 1 183.215 -1.355 10 0 AAAEMN CNCN[C@@H]1CCS(=O)(=O)C1 258620814 573289738 /nfs/dbraw/zinc/28/97/38/573289738.db2.gz JMNOQZSXBSGOHV-ZCFIWIBFSA-N 0 1 178.257 -1.060 10 0 AAAEMN COC(=O)[C@H]1CS(=O)(=O)C[C@H]1N 238334772 573289977 /nfs/dbraw/zinc/28/99/77/573289977.db2.gz CDFPMQOYQIOTKW-CRCLSJGQSA-N 0 1 193.224 -1.469 10 0 AAAEMN CON(C)C(=O)[C@H](N)[C@H](C)O 238345459 573312792 /nfs/dbraw/zinc/31/27/92/573312792.db2.gz PHXUKCZPUMDWFW-CRCLSJGQSA-N 0 1 162.189 -1.286 10 0 AAAEMN O=C1NC(=O)[C@H]2ON=C(CCO)C12 215154498 573322672 /nfs/dbraw/zinc/32/26/72/573322672.db2.gz HQPFUNHOVLOPHM-WHFBIAKZSA-N 0 1 184.151 -1.604 10 0 AAAEMN O=C1NC(=O)[C@@H]2ON=C(CCO)C12 215154364 573322984 /nfs/dbraw/zinc/32/29/84/573322984.db2.gz HQPFUNHOVLOPHM-RFZPGFLSSA-N 0 1 184.151 -1.604 10 0 AAAEMN C[C@H](CO)NC(=O)[C@]1(N)CCOC1 82963572 573337000 /nfs/dbraw/zinc/33/70/00/573337000.db2.gz AAFQHSXCNLTCFQ-SVRRBLITSA-N 0 1 188.227 -1.399 10 0 AAAEMN Cn1nnnc1[C@H]([NH3+])C(=O)[O-] 107118455 573356724 /nfs/dbraw/zinc/35/67/24/573356724.db2.gz XXZBJXNZCZSYNR-REOHCLBHSA-N 0 1 157.133 -1.706 10 0 AAAEMN NCC(=O)CN1CCOCC1 107119102 573356305 /nfs/dbraw/zinc/35/63/05/573356305.db2.gz XAZBLKJVFZGQOQ-UHFFFAOYSA-N 0 1 158.201 -1.154 10 0 AAAEMN Cn1nnnc1[C@@H]([NH3+])C(=O)[O-] 107118457 573356487 /nfs/dbraw/zinc/35/64/87/573356487.db2.gz XXZBJXNZCZSYNR-UWTATZPHSA-N 0 1 157.133 -1.706 10 0 AAAEMN COC(=O)[C@@H]1COC[C@H](N)C1=O 107124159 573361486 /nfs/dbraw/zinc/36/14/86/573361486.db2.gz JTZOJAVCZNNVDJ-UHNVWZDZSA-N 0 1 173.168 -1.298 10 0 AAAEMN N[C@@H](CO)C(=O)NCCCO 393585120 573363468 /nfs/dbraw/zinc/36/34/68/573363468.db2.gz QNMHSJMVIUPCNE-YFKPBYRVSA-N 0 1 162.189 -2.195 10 0 AAAEMN C[C@@H](CC(=O)[O-])[N@H+]1C[C@H](O)[C@H](O)C1 86331823 573368877 /nfs/dbraw/zinc/36/88/77/573368877.db2.gz RXJQNOBBXOOXHL-LYFYHCNISA-N 0 1 189.211 -1.113 10 0 AAAEMN CC1(C)OC(=O)[C@@H](N)[C@@H]1N 214759197 573369753 /nfs/dbraw/zinc/36/97/53/573369753.db2.gz TZUSMHIGYWNZGJ-IMJSIDKUSA-N 0 1 144.174 -1.024 10 0 AAAEMN O=C(c1ccn[nH]1)N1C[C@H](O)[C@H](O)C1 86330560 573369254 /nfs/dbraw/zinc/36/92/54/573369254.db2.gz AJLRFYYRFKACOB-KNVOCYPGSA-N 0 1 197.194 -1.413 10 0 AAAEMN COC[C@@H](N)C(=O)N[C@H](C)CCO 133274481 573392353 /nfs/dbraw/zinc/39/23/53/573392353.db2.gz JQORFENVGXIJFI-RNFRBKRXSA-N 0 1 190.243 -1.153 10 0 AAAEMN NC(=O)[C@@H](N)Cc1ncccn1 83144814 573422120 /nfs/dbraw/zinc/42/21/20/573422120.db2.gz ZFIGKJGWNPELDS-YFKPBYRVSA-N 0 1 166.184 -1.168 10 0 AAAEMN CC(CO)(CO)CNC1COC1 133713700 573421544 /nfs/dbraw/zinc/42/15/44/573421544.db2.gz XXOVVMDTPRMAIP-UHFFFAOYSA-N 0 1 175.228 -1.034 10 0 AAAEMN C[C@]12NC[C@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O 118898596 573441952 /nfs/dbraw/zinc/44/19/52/573441952.db2.gz GUPWFRKXADLNQG-XUVCUMPTSA-N 0 1 175.184 -2.213 10 0 AAAEMN NCc1cc(N)nc(=O)[nH]1 107249449 573444978 /nfs/dbraw/zinc/44/49/78/573444978.db2.gz AAPSOXAVOQAMFY-UHFFFAOYSA-N 0 1 140.146 -1.189 10 0 AAAEMN C[N@H+]1CC[C@@H](O)[C@@H]1C(N)=O 107260210 573453963 /nfs/dbraw/zinc/45/39/63/573453963.db2.gz MNAWPRGRINSRLI-RFZPGFLSSA-N 0 1 144.174 -1.463 10 0 AAAEMN CN1CC[C@@H](O)[C@@H]1C(N)=O 107260210 573453972 /nfs/dbraw/zinc/45/39/72/573453972.db2.gz MNAWPRGRINSRLI-RFZPGFLSSA-N 0 1 144.174 -1.463 10 0 AAAEMN O=C1CCNC[C@H](CO)N1 211796356 573461397 /nfs/dbraw/zinc/46/13/97/573461397.db2.gz LLJXIEYUVVNEGI-RXMQYKEDSA-N 0 1 144.174 -1.543 10 0 AAAEMN C[C@H](NC(C)(C)C(N)=O)C(N)=O 40675109 573467099 /nfs/dbraw/zinc/46/70/99/573467099.db2.gz QPNMPWCTAJCSGI-BYPYZUCNSA-N 0 1 173.216 -1.286 10 0 AAAEMN CN(C)C(=O)CNC(C)(C)C(N)=O 40675185 573467546 /nfs/dbraw/zinc/46/75/46/573467546.db2.gz ZCGFRSNJQLBVFF-UHFFFAOYSA-N 0 1 187.243 -1.072 10 0 AAAEMN NC(=O)[C@@H](CO)NC[C@@H]1CCCO1 130193768 573484382 /nfs/dbraw/zinc/48/43/82/573484382.db2.gz BXUFMPPDSSWCKP-NKWVEPMBSA-N 0 1 188.227 -1.399 10 0 AAAEMN COC(=O)[C@@]12CCN[C@@H](C1)C(=O)N2 257819059 573483602 /nfs/dbraw/zinc/48/36/02/573483602.db2.gz FFJYAFINWBCJNP-YLWLKBPMSA-N 0 1 184.195 -1.220 10 0 AAAEMN C[C@H]1C(=O)Nc2nc(O)cc(=O)n21 238414841 573483677 /nfs/dbraw/zinc/48/36/77/573483677.db2.gz AGBIXZNZOCPIPI-VKHMYHEASA-N 0 1 181.151 -1.380 10 0 AAAEMN NC(=O)[C@H](CO)NC[C@@H]1CCCO1 130193332 573484187 /nfs/dbraw/zinc/48/41/87/573484187.db2.gz BXUFMPPDSSWCKP-BQBZGAKWSA-N 0 1 188.227 -1.399 10 0 AAAEMN CN1C(=O)C[C@@H](NC/C=C/CO)C1=O 717458145 573496119 /nfs/dbraw/zinc/49/61/19/573496119.db2.gz DUFWJIBPQGECMX-TYWZFMJISA-N 0 1 198.222 -1.118 10 0 AAAEMN NC(=O)[C@H]1CCCN1C[C@@H](O)CO 308393663 573495654 /nfs/dbraw/zinc/49/56/54/573495654.db2.gz BYXSIRWVBDBTDJ-RNFRBKRXSA-N 0 1 188.227 -1.711 10 0 AAAEMN CN1C(=O)C[C@H](NC/C=C/CO)C1=O 717458143 573495779 /nfs/dbraw/zinc/49/57/79/573495779.db2.gz DUFWJIBPQGECMX-AIYRYJHASA-N 0 1 198.222 -1.118 10 0 AAAEMN CN1CCC[C@H](NC(=O)C(N)=O)C1 258716525 573503239 /nfs/dbraw/zinc/50/32/39/573503239.db2.gz IMXWXHGSHHWYHO-LURJTMIESA-N 0 1 185.227 -1.318 10 0 AAAEMN N[C@H](C(=O)NCCO)[C@H]1CCCO1 308648145 573606571 /nfs/dbraw/zinc/60/65/71/573606571.db2.gz IVJMGYSRIGCCRZ-RQJHMYQMSA-N 0 1 188.227 -1.399 10 0 AAAEMN [NH3+]Cc1c[n-][nH]c1=O 107323504 573508320 /nfs/dbraw/zinc/50/83/20/573508320.db2.gz BMVOQJLCNWXGGS-GSVOUGTGSA-N 0 1 113.120 -1.323 10 0 AAAEMN C[C@@]([NH3+])(CO)C[C@@H](N)C(=O)[O-] 238435179 573542079 /nfs/dbraw/zinc/54/20/79/573542079.db2.gz PRRBQQHWQSBJPM-XINAWCOVSA-N 0 1 162.189 -1.502 10 0 AAAEMN C[C@](O)(CNCC[NH3+])C(=O)[O-] 130506975 573575225 /nfs/dbraw/zinc/57/52/25/573575225.db2.gz BSNBSUCTRBQVSP-LURJTMIESA-N 0 1 162.189 -1.630 10 0 AAAEMN COC(=O)N1CC[C@](N)(C(N)=O)C1 215283709 573588735 /nfs/dbraw/zinc/58/87/35/573588735.db2.gz AFELUAOLGSUJTJ-SSDOTTSWSA-N 0 1 187.199 -1.359 10 0 AAAEMN [NH3+][C@@H](CNC(CO)CO)C(=O)[O-] 83696021 573589125 /nfs/dbraw/zinc/58/91/25/573589125.db2.gz ZCGAFHZUISHRRP-YFKPBYRVSA-N 0 1 178.188 -2.659 10 0 AAAEMN CCNC(=O)[C@@H](C)NC(CO)CO 83695645 573592991 /nfs/dbraw/zinc/59/29/91/573592991.db2.gz LHPSEVFONAUGMN-ZCFIWIBFSA-N 0 1 190.243 -1.546 10 0 AAAEMN Cn1cc(-n2nnnc2CN)cn1 86782243 573617277 /nfs/dbraw/zinc/61/72/77/573617277.db2.gz IOZVHVYHZMUWGT-UHFFFAOYSA-N 0 1 179.187 -1.146 10 0 AAAEMN N#CN1CCN(C[C@H](N)C(N)=O)CC1 215307644 573625607 /nfs/dbraw/zinc/62/56/07/573625607.db2.gz OZBAWFOHTYPCFX-ZETCQYMHSA-N 0 1 197.242 -2.102 10 0 AAAEMN NCC(=O)N[C@@H](CC(N)=O)C(N)=O 75578385 573629775 /nfs/dbraw/zinc/62/97/75/573629775.db2.gz VGBJCSPJGTTYBP-VKHMYHEASA-N 0 1 188.187 -3.209 10 0 AAAEMN C[C@@H]1[C@H](N)C(=O)N1C1NNNN1 238459490 573629881 /nfs/dbraw/zinc/62/98/81/573629881.db2.gz JKCSDVVUCLLQDA-GBXIJSLDSA-N 0 1 172.192 -3.055 10 0 AAAEMN Cn1cnnc1[C@H]([NH3+])C(=O)[O-] 82406446 573630086 /nfs/dbraw/zinc/63/00/86/573630086.db2.gz XHSJXWLALMLNLP-VKHMYHEASA-N 0 1 156.145 -1.101 10 0 AAAEMN COC(=O)N1CC(N)(CC(N)=O)C1 215294297 573632067 /nfs/dbraw/zinc/63/20/67/573632067.db2.gz LMPPNPXJSPBKPC-UHFFFAOYSA-N 0 1 187.199 -1.359 10 0 AAAEMN C[C@H]1CN(C(=O)[C@@H](O)CO)CCN1 238459336 573632109 /nfs/dbraw/zinc/63/21/09/573632109.db2.gz ZOJBKFONWQJKJG-BQBZGAKWSA-N 0 1 188.227 -1.840 10 0 AAAEMN CC(=O)CC(=O)[C@H](N)C(N)=O 135885892 573634873 /nfs/dbraw/zinc/63/48/73/573634873.db2.gz AGPAVMYFSJQJNN-YFKPBYRVSA-N 0 1 158.157 -1.653 10 0 AAAEMN NC(=O)[C@H](N)CN1CCNC1=O 215308131 573637388 /nfs/dbraw/zinc/63/73/88/573637388.db2.gz RNWFSCGBQRNXHV-SCSAIBSYSA-N 0 1 172.188 -2.176 10 0 AAAEMN NC(=O)[C@@H](N)CN1CCNC1=O 215308092 573637709 /nfs/dbraw/zinc/63/77/09/573637709.db2.gz RNWFSCGBQRNXHV-BYPYZUCNSA-N 0 1 172.188 -2.176 10 0 AAAEMN NC(=O)[C@@H](N)CN1CCCOC1=O 215309155 573647720 /nfs/dbraw/zinc/64/77/20/573647720.db2.gz RDEYPASNYYZVDZ-YFKPBYRVSA-N 0 1 187.199 -1.359 10 0 AAAEMN CN(C)C(=O)C(C)(C)NC(=O)CN 308655962 573653139 /nfs/dbraw/zinc/65/31/39/573653139.db2.gz OEYVEIMQCHMOQZ-UHFFFAOYSA-N 0 1 187.243 -1.072 10 0 AAAEMN CN(C[P@@](=O)([O-])O)C(N)=[NH2+] 144532930 573657416 /nfs/dbraw/zinc/65/74/16/573657416.db2.gz VUINQAUPLYGVMN-UHFFFAOYSA-N 0 1 167.105 -1.053 10 0 AAAEMN CN(C[P@](=O)([O-])O)C(N)=[NH2+] 144532930 573657424 /nfs/dbraw/zinc/65/74/24/573657424.db2.gz VUINQAUPLYGVMN-UHFFFAOYSA-N 0 1 167.105 -1.053 10 0 AAAEMN C[C@@H](O)[C@@H](N)C(=O)NC1CC1 107841802 573657766 /nfs/dbraw/zinc/65/77/66/573657766.db2.gz IISVKIJHTJNUPM-INEUFUBQSA-N 0 1 158.201 -1.027 10 0 AAAEMN C[C@@H]1NC(CO)C(=O)[C@@H](O)[C@@H]1O 238472659 573658132 /nfs/dbraw/zinc/65/81/32/573658132.db2.gz NNPQTLQVHYCKMM-CDGOZMSNSA-N 0 1 175.184 -2.096 10 0 AAAEMN C[C@H](O)[C@H](N)C(=O)NC1CC1 107841794 573659048 /nfs/dbraw/zinc/65/90/48/573659048.db2.gz IISVKIJHTJNUPM-NJGYIYPDSA-N 0 1 158.201 -1.027 10 0 AAAEMN CCNC(=O)[C@H](N)[C@@H](C)O 107841781 573659282 /nfs/dbraw/zinc/65/92/82/573659282.db2.gz ORLLEBDTFFYNCJ-RFZPGFLSSA-N 0 1 146.190 -1.169 10 0 AAAEMN O=C([O-])[C@@H]1CC[N@H+](C(CO)CO)C1 238692021 573659632 /nfs/dbraw/zinc/65/96/32/573659632.db2.gz NXQZFXSVACPDSC-ZCFIWIBFSA-N 0 1 189.211 -1.254 10 0 AAAEMN N[C@@H](CO)C(=O)NC1CC1 107841820 573662814 /nfs/dbraw/zinc/66/28/14/573662814.db2.gz MNEZHBSSCFMWGM-YFKPBYRVSA-N 0 1 144.174 -1.415 10 0 AAAEMN C[C@@H]1N=C(N)N(O)[C@H](O)[C@@H]1O 238472779 573662921 /nfs/dbraw/zinc/66/29/21/573662921.db2.gz MQXBARIJBVFHSQ-PZGQECOJSA-N 0 1 161.161 -1.926 10 0 AAAEMN NC(=O)C[C@H]1CC(=O)N2CCNC[C@H]12 215317565 573667551 /nfs/dbraw/zinc/66/75/51/573667551.db2.gz XATIMYLBPZUTGU-NKWVEPMBSA-N 0 1 197.238 -1.318 10 0 AAAEMN NC(=O)[C@H]1CCC(=O)N2CCNC[C@@H]12 215317775 573667424 /nfs/dbraw/zinc/66/74/24/573667424.db2.gz VPVLBXZPEHUJKH-BQBZGAKWSA-N 0 1 197.238 -1.318 10 0 AAAEMN N[C@@H]1CC(=O)O[C@@H]1O 144597823 573667964 /nfs/dbraw/zinc/66/79/64/573667964.db2.gz SENZHXKXCDPFRM-FONMRSAGSA-N 0 1 117.104 -1.421 10 0 AAAEMN NC(=O)[C@@H]1CCC(=O)N2CCNC[C@@H]12 215317685 573668180 /nfs/dbraw/zinc/66/81/80/573668180.db2.gz VPVLBXZPEHUJKH-RQJHMYQMSA-N 0 1 197.238 -1.318 10 0 AAAEMN NC1(C(=O)N[C@@H]2CCCNC2=O)CC1 83835779 573678843 /nfs/dbraw/zinc/67/88/43/573678843.db2.gz HYUWMEUUHPLZLX-ZCFIWIBFSA-N 0 1 197.238 -1.128 10 0 AAAEMN NC1(C(=O)N[C@H]2CCCNC2=O)CC1 83835777 573678952 /nfs/dbraw/zinc/67/89/52/573678952.db2.gz HYUWMEUUHPLZLX-LURJTMIESA-N 0 1 197.238 -1.128 10 0 AAAEMN C[C@H]1CNCCN1C(=O)[C@@H](O)CO 238470364 573685397 /nfs/dbraw/zinc/68/53/97/573685397.db2.gz ZUPXBMWINGHSTI-BQBZGAKWSA-N 0 1 188.227 -1.840 10 0 AAAEMN C[C@@H](CN(C)C)[NH2+]C[C@@H](N)C(=O)[O-] 130748912 573693693 /nfs/dbraw/zinc/69/36/93/573693693.db2.gz CSCZXYDDVDQHIJ-NKWVEPMBSA-N 0 1 189.259 -1.062 10 0 AAAEMN C[C@H](CN(C)C)[NH2+]C[C@@H](N)C(=O)[O-] 130749133 573693356 /nfs/dbraw/zinc/69/33/56/573693356.db2.gz CSCZXYDDVDQHIJ-RNFRBKRXSA-N 0 1 189.259 -1.062 10 0 AAAEMN O=C([O-])CNC(=O)[C@H]1COCC[NH2+]1 83872975 573694660 /nfs/dbraw/zinc/69/46/60/573694660.db2.gz ASSPWBDBWKBKHT-RXMQYKEDSA-N 0 1 188.183 -1.824 10 0 AAAEMN O=C(c1cnc[nH]1)N1C[C@@H](O)[C@H](O)C1 236524491 573702436 /nfs/dbraw/zinc/70/24/36/573702436.db2.gz AXMPXSVONWLMJC-RNFRBKRXSA-N 0 1 197.194 -1.413 10 0 AAAEMN CNC(=O)C[N@H+](C)C[C@H](O)C(=O)[O-] 393552976 573703676 /nfs/dbraw/zinc/70/36/76/573703676.db2.gz JBRSOZLLUFTAAP-YFKPBYRVSA-N 0 1 190.199 -1.890 10 0 AAAEMN CNC(=O)C[N@@H+](C)C[C@H](O)C(=O)[O-] 393552976 573703680 /nfs/dbraw/zinc/70/36/80/573703680.db2.gz JBRSOZLLUFTAAP-YFKPBYRVSA-N 0 1 190.199 -1.890 10 0 AAAEMN CC[C@@H](NC(=O)CN)C(N)=O 108260978 573706183 /nfs/dbraw/zinc/70/61/83/573706183.db2.gz OCADUOKFKAGDHE-SCSAIBSYSA-N 0 1 159.189 -1.675 10 0 AAAEMN CC[C@H](NC(=O)CN)C(N)=O 108260976 573706427 /nfs/dbraw/zinc/70/64/27/573706427.db2.gz OCADUOKFKAGDHE-BYPYZUCNSA-N 0 1 159.189 -1.675 10 0 AAAEMN CNC(=O)C(C)(C)NC(=O)CN 108263182 573706493 /nfs/dbraw/zinc/70/64/93/573706493.db2.gz YVFCSLSQGRIDPA-UHFFFAOYSA-N 0 1 173.216 -1.414 10 0 AAAEMN C[C@@H]1C(=O)Nc2nc(O)cc(=O)n21 238490744 573711389 /nfs/dbraw/zinc/71/13/89/573711389.db2.gz AGBIXZNZOCPIPI-GSVOUGTGSA-N 0 1 181.151 -1.380 10 0 AAAEMN C[NH2+][C@@H](C(=O)[O-])[C@@H]([NH2+]C)C(=O)[O-] 238318192 573711094 /nfs/dbraw/zinc/71/10/94/573711094.db2.gz HFDNBAQOEQZVEP-QWWZWVQMSA-N 0 1 176.172 -1.668 10 0 AAAEMN NC1=NC[C@@]2(CCS(=O)(=O)C2)O1 83966658 573718986 /nfs/dbraw/zinc/71/89/86/573718986.db2.gz OBPACVWJYGLPNJ-ZCFIWIBFSA-N 0 1 190.224 -1.111 10 0 AAAEMN CN1C[C@H]2NC(=O)N[C@@H]2C1 108281118 573719374 /nfs/dbraw/zinc/71/93/74/573719374.db2.gz ZIZPIRUIYPNRLE-RFZPGFLSSA-N 0 1 141.174 -1.018 10 0 AAAEMN O=C(c1cnc[nH]1)N1C[C@H](O)[C@@H](O)C1 236576068 573721052 /nfs/dbraw/zinc/72/10/52/573721052.db2.gz AXMPXSVONWLMJC-BQBZGAKWSA-N 0 1 197.194 -1.413 10 0 AAAEMN Cn1c(CN)c(CO)[nH]c1=O 108283913 573725146 /nfs/dbraw/zinc/72/51/46/573725146.db2.gz BBVNRKXSEZTTRD-UHFFFAOYSA-N 0 1 157.173 -1.336 10 0 AAAEMN OCC[C@@H]1CO[C@H](CO)CN1 108284887 573725223 /nfs/dbraw/zinc/72/52/23/573725223.db2.gz GUWIPWYUXJSJEL-RQJHMYQMSA-N 0 1 161.201 -1.282 10 0 AAAEMN OCC[C@H]1CO[C@H](CO)CN1 108284882 573725472 /nfs/dbraw/zinc/72/54/72/573725472.db2.gz GUWIPWYUXJSJEL-BQBZGAKWSA-N 0 1 161.201 -1.282 10 0 AAAEMN Cn1ncnc1Cn1ncnc1CN 83999903 573735675 /nfs/dbraw/zinc/73/56/75/573735675.db2.gz ONSOVOBDIOUWGN-UHFFFAOYSA-N 0 1 193.214 -1.086 10 0 AAAEMN N[C@@H](CO)C(=O)NCCc1ccc[nH]1 258899700 573738819 /nfs/dbraw/zinc/73/88/19/573738819.db2.gz IJROUMBUHPMRCB-QMMMGPOBSA-N 0 1 197.238 -1.007 10 0 AAAEMN N[C@H](CO)C(=O)NCCc1ccc[nH]1 258899698 573738955 /nfs/dbraw/zinc/73/89/55/573738955.db2.gz IJROUMBUHPMRCB-MRVPVSSYSA-N 0 1 197.238 -1.007 10 0 AAAEMN CNCc1cn(C[C@@H](O)CO)nn1 122470223 573754079 /nfs/dbraw/zinc/75/40/79/573754079.db2.gz DBRIGAFXGNBVJH-SSDOTTSWSA-N 0 1 186.215 -1.649 10 0 AAAEMN OCC1CN(C[C@@H](O)CO)C1 122469275 573753714 /nfs/dbraw/zinc/75/37/14/573753714.db2.gz SRZIZVRQUOHMHT-SSDOTTSWSA-N 0 1 161.201 -1.736 10 0 AAAEMN CN[C@H](C)NS(=O)(=O)NC 257871673 573767121 /nfs/dbraw/zinc/76/71/21/573767121.db2.gz DEENNBMONACVCP-BYPYZUCNSA-N 0 1 167.234 -1.394 10 0 AAAEMN NC(=O)[C@@H]1CNC(=O)N2CCNC[C@H]12 215364907 573767186 /nfs/dbraw/zinc/76/71/86/573767186.db2.gz WKKULHQZDVWXLK-PHDIDXHHSA-N 0 1 198.226 -1.915 10 0 AAAEMN [NH3+][C@@H](CNC1(CO)CC1)C(=O)[O-] 127066387 573770360 /nfs/dbraw/zinc/77/03/60/573770360.db2.gz CFBQGNBKTZJPPX-YFKPBYRVSA-N 0 1 174.200 -1.487 10 0 AAAEMN NC(=O)[C@H]1CNC(=O)N2CCNC[C@@H]12 215364946 573770652 /nfs/dbraw/zinc/77/06/52/573770652.db2.gz WKKULHQZDVWXLK-WDSKDSINSA-N 0 1 198.226 -1.915 10 0 AAAEMN NC(=O)CCC1=C([O-])C[NH2+]CC1=O 215361899 573770692 /nfs/dbraw/zinc/77/06/92/573770692.db2.gz ROVOTTOKGDGYQB-UHFFFAOYSA-N 0 1 184.195 -1.391 10 0 AAAEMN C[C@H]1CNC(=O)[C@@H](CC(=O)[O-])[NH2+]1 108365620 573772655 /nfs/dbraw/zinc/77/26/55/573772655.db2.gz KQGUKCNPBJIBJC-CRCLSJGQSA-N 0 1 172.184 -1.062 10 0 AAAEMN C[N@H+]1CCC(=O)NC[C@H]1C(=O)[O-] 108365568 573774436 /nfs/dbraw/zinc/77/44/36/573774436.db2.gz CXJCVQUDGPDKDI-YFKPBYRVSA-N 0 1 172.184 -1.109 10 0 AAAEMN NCC(=O)N[C@H]1C=CS(=O)(=O)C1 84129827 573776603 /nfs/dbraw/zinc/77/66/03/573776603.db2.gz NILXRRIWHUFQPI-YFKPBYRVSA-N 0 1 190.224 -1.628 10 0 AAAEMN N[C@@H](CO)C(=O)NCc1cc[nH]c1 258938699 573781573 /nfs/dbraw/zinc/78/15/73/573781573.db2.gz MEAYAVJESUEMCP-ZETCQYMHSA-N 0 1 183.211 -1.050 10 0 AAAEMN C[N@H+]1CCN[C@@H](COCC(N)=O)C1 215406780 573783042 /nfs/dbraw/zinc/78/30/42/573783042.db2.gz ZLKHLQDYTRIGQZ-SSDOTTSWSA-N 0 1 187.243 -1.608 10 0 AAAEMN C[C@H](NCc1nn[n-]n1)C1C[NH2+]C1 686244236 573792655 /nfs/dbraw/zinc/79/26/55/573792655.db2.gz DSVBYQXMRAGNBU-YFKPBYRVSA-N 0 1 182.231 -1.103 10 0 AAAEMN NC(=O)[C@@H]1[NH2+]CCO[C@@H]1C(=O)[O-] 215389326 573793415 /nfs/dbraw/zinc/79/34/15/573793415.db2.gz RIIZPYOGWYICSZ-DMTCNVIQSA-N 0 1 174.156 -2.087 10 0 AAAEMN Cn1nc(-n2cnnc2)[nH]c1=O 238529490 573809496 /nfs/dbraw/zinc/80/94/96/573809496.db2.gz DDISXENGIRFMRF-UHFFFAOYSA-N 0 1 166.144 -1.311 10 0 AAAEMN N[C@]1(C(=O)NC2COC2)CCOC1 87195849 573822516 /nfs/dbraw/zinc/82/25/16/573822516.db2.gz HVTACVQKEPVEKU-MRVPVSSYSA-N 0 1 186.211 -1.381 10 0 AAAEMN N[C@@]1(C(=O)NC2COC2)CCOC1 87195848 573822576 /nfs/dbraw/zinc/82/25/76/573822576.db2.gz HVTACVQKEPVEKU-QMMMGPOBSA-N 0 1 186.211 -1.381 10 0 AAAEMN Cn1c(=O)c(C=O)c(N)n(O)c1=O 238523645 573822702 /nfs/dbraw/zinc/82/27/02/573822702.db2.gz GNQOVHYAKSSDTF-UHFFFAOYSA-N 0 1 185.139 -1.821 10 0 AAAEMN O=C(NC1COC1)[C@@H]1CNCCO1 87195883 573822952 /nfs/dbraw/zinc/82/29/52/573822952.db2.gz AYGVIHLNNPZYHF-ZETCQYMHSA-N 0 1 186.211 -1.510 10 0 AAAEMN NCC(=O)NCC(=O)NC1COC1 87195756 573823043 /nfs/dbraw/zinc/82/30/43/573823043.db2.gz DTLWKXBYJBMCOZ-UHFFFAOYSA-N 0 1 187.199 -2.424 10 0 AAAEMN Cn1c(CO)c[nH]c(=O)c1=O 238532911 573834572 /nfs/dbraw/zinc/83/45/72/573834572.db2.gz IQKWUDOHFLKPAL-UHFFFAOYSA-N 0 1 156.141 -1.022 10 0 AAAEMN NC(=O)[C@@H]1NC[C@H](O)C[C@@H]1O 238539478 573849659 /nfs/dbraw/zinc/84/96/59/573849659.db2.gz HCVVWJHMRUNTJL-MROZADKFSA-N 0 1 160.173 -2.445 10 0 AAAEMN CC(=O)OC[C@@H](N)C(N)=O 238153086 573849320 /nfs/dbraw/zinc/84/93/20/573849320.db2.gz XUGVTVHQRWHYNO-SCSAIBSYSA-N 0 1 146.146 -1.638 10 0 AAAEMN [NH3+]C1([C@H](O)c2nn[n-]n2)CC1 223686131 573871207 /nfs/dbraw/zinc/87/12/07/573871207.db2.gz DAYBNKZOXGTLJN-GSVOUGTGSA-N 0 1 155.161 -1.276 10 0 AAAEMN NC(=O)NN1CCO[C@@H](N)C1 80016460 573871317 /nfs/dbraw/zinc/87/13/17/573871317.db2.gz UFEYOWSMBUYCPZ-SCSAIBSYSA-N 0 1 160.177 -1.813 10 0 AAAEMN C[C@H](N[C@@H]1CCC(=O)NC1=O)C(N)=O 84405301 573872400 /nfs/dbraw/zinc/87/24/00/573872400.db2.gz FCAKLTGPMYGSJC-CRCLSJGQSA-N 0 1 199.210 -1.745 10 0 AAAEMN C[C@@H](N[C@@H]1CCC(=O)NC1=O)C(N)=O 84405303 573874252 /nfs/dbraw/zinc/87/42/52/573874252.db2.gz FCAKLTGPMYGSJC-RFZPGFLSSA-N 0 1 199.210 -1.745 10 0 AAAEMN CN1C(=O)CC[C@@H](NC(=O)CN)C1=O 84406723 573874315 /nfs/dbraw/zinc/87/43/15/573874315.db2.gz OKFLNBDNPZADIC-RXMQYKEDSA-N 0 1 199.210 -1.791 10 0 AAAEMN CN1C(=O)CC[C@@H](NCC(N)=O)C1=O 84406921 573874366 /nfs/dbraw/zinc/87/43/66/573874366.db2.gz AXEQUASSKDUZAV-RXMQYKEDSA-N 0 1 199.210 -1.791 10 0 AAAEMN CN1C(=O)CC[C@H](NC(=O)CN)C1=O 84406721 573874412 /nfs/dbraw/zinc/87/44/12/573874412.db2.gz OKFLNBDNPZADIC-YFKPBYRVSA-N 0 1 199.210 -1.791 10 0 AAAEMN NC(=O)CN[C@@H]1CCC(=O)NC1=O 84405307 573875228 /nfs/dbraw/zinc/87/52/28/573875228.db2.gz IUMKMRWQRSSNKU-SCSAIBSYSA-N 0 1 185.183 -2.134 10 0 AAAEMN NC(=O)CN[C@H]1CCC(=O)NC1=O 84405309 573875479 /nfs/dbraw/zinc/87/54/79/573875479.db2.gz IUMKMRWQRSSNKU-BYPYZUCNSA-N 0 1 185.183 -2.134 10 0 AAAEMN O=C([O-])C[NH2+]C1CNC1 84416768 573880729 /nfs/dbraw/zinc/88/07/29/573880729.db2.gz NHBLUTUPMJHEIQ-UHFFFAOYSA-N 0 1 130.147 -1.368 10 0 AAAEMN CC(C)n1c(=O)nc(N(C)N)[nH]c1=O 238178239 573881169 /nfs/dbraw/zinc/88/11/69/573881169.db2.gz HGROPBLXVIJECD-UHFFFAOYSA-N 0 1 199.214 -1.178 10 0 AAAEMN C[C@@H](NC(=O)C[NH3+])[P@](=O)([O-])O 197105317 573889565 /nfs/dbraw/zinc/88/95/65/573889565.db2.gz ZGHINDLGSOPMOW-VKHMYHEASA-N 0 1 182.116 -1.415 10 0 AAAEMN CCS(=O)(=O)[C@H](O)CN 259230486 573900631 /nfs/dbraw/zinc/90/06/31/573900631.db2.gz NBNJFQHQHQRXNV-BYPYZUCNSA-N 0 1 153.203 -1.302 10 0 AAAEMN C[C@]1(O)CCN([C@@H]2CC(=O)NC2=O)C1 235769066 573901916 /nfs/dbraw/zinc/90/19/16/573901916.db2.gz GDBYWTZSPOHPJC-MUWHJKNJSA-N 0 1 198.222 -1.142 10 0 AAAEMN CN1C(=O)C[C@H]([NH2+]CC(=O)[O-])C1=O 102672127 573902155 /nfs/dbraw/zinc/90/21/55/573902155.db2.gz YSUCCEXIABIHPE-BYPYZUCNSA-N 0 1 186.167 -1.582 10 0 AAAEMN CCS(=O)(=O)[C@@H](O)CN 259230488 573904181 /nfs/dbraw/zinc/90/41/81/573904181.db2.gz NBNJFQHQHQRXNV-SCSAIBSYSA-N 0 1 153.203 -1.302 10 0 AAAEMN [NH3+]C[C@H]1C[C@H]1C(=O)Nc1nnn[n-]1 715194004 573904552 /nfs/dbraw/zinc/90/45/52/573904552.db2.gz DNROKIFADZJXFA-QWWZWVQMSA-N 0 1 182.187 -1.267 10 0 AAAEMN [NH3+]C[C@H]1C[C@H]1C(=O)Nc1nn[n-]n1 715194004 573904555 /nfs/dbraw/zinc/90/45/55/573904555.db2.gz DNROKIFADZJXFA-QWWZWVQMSA-N 0 1 182.187 -1.267 10 0 AAAEMN C[C@H]([NH2+][C@H]1CC(=O)NC1=O)C(=O)[O-] 102672198 573904920 /nfs/dbraw/zinc/90/49/20/573904920.db2.gz MUKVOGRLZIECGW-IMJSIDKUSA-N 0 1 186.167 -1.536 10 0 AAAEMN CC1(C)OC[C@H]([C@@H]2NC(=O)[C@@H]2N)O1 238183939 573913135 /nfs/dbraw/zinc/91/31/35/573913135.db2.gz WXENCSUPBCNKFB-PBXRRBTRSA-N 0 1 186.211 -1.036 10 0 AAAEMN Cc1nnc(C(=O)N[C@@H](C)C(N)=O)[nH]1 87446948 573918684 /nfs/dbraw/zinc/91/86/84/573918684.db2.gz ARGMTEKTAZNLEO-VKHMYHEASA-N 0 1 197.198 -1.283 10 0 AAAEMN Cc1nnc(C(=O)NCCO)[nH]1 87446921 573922307 /nfs/dbraw/zinc/92/23/07/573922307.db2.gz LZLFYLFASDGDSQ-UHFFFAOYSA-N 0 1 170.172 -1.165 10 0 AAAEMN NC(=O)NC(=O)C[C@H]1COCCN1 87509991 573937041 /nfs/dbraw/zinc/93/70/41/573937041.db2.gz LVHVEFXJIVNNCZ-YFKPBYRVSA-N 0 1 187.199 -1.440 10 0 AAAEMN Nc1n[nH]c(C[C@@H]2COCCN2)n1 87507798 573937306 /nfs/dbraw/zinc/93/73/06/573937306.db2.gz RBOIVSDHWPUBNI-RXMQYKEDSA-N 0 1 183.215 -1.082 10 0 AAAEMN N[C@@H](CO)C(=O)NC1CCC1 259018522 573937155 /nfs/dbraw/zinc/93/71/55/573937155.db2.gz SOGRLWYIGOCTPN-LURJTMIESA-N 0 1 158.201 -1.025 10 0 AAAEMN Cn1c(=O)[nH]c(=O)c2nnc(=O)[nH]c21 110354922 573939017 /nfs/dbraw/zinc/93/90/17/573939017.db2.gz JHFLFDBROIQNMY-UHFFFAOYSA-N 0 1 195.138 -1.883 10 0 AAAEMN C[NH2+]CCC(=O)NCc1nn[n-]n1 44932777 573940275 /nfs/dbraw/zinc/94/02/75/573940275.db2.gz ABLQFPMVDCFADU-UHFFFAOYSA-N 0 1 184.203 -1.575 10 0 AAAEMN [NH3+]CC1=C(C(=O)[O-])C=NS1(=O)=O 257911008 573951237 /nfs/dbraw/zinc/95/12/37/573951237.db2.gz MBMCCIXMUGBOLQ-UHFFFAOYSA-N 0 1 190.180 -1.302 10 0 AAAEMN N[C@@]1(CO)O[C@@H](CO)[C@@H](O)[C@@H]1O 222828349 573958797 /nfs/dbraw/zinc/95/87/97/573958797.db2.gz YPUDISCJWPUYAX-FSIIMWSLSA-N 0 1 179.172 -3.253 10 0 AAAEMN CO[C@H]1CN[C@@H](c2nnc(N)n2N)C1 87588504 573962310 /nfs/dbraw/zinc/96/23/10/573962310.db2.gz YOQSFJUMSNJTKZ-RFZPGFLSSA-N 0 1 198.230 -1.377 10 0 AAAEMN CC(C)(N)c1nnc(N)n1N 87588457 573962320 /nfs/dbraw/zinc/96/23/20/573962320.db2.gz RULWTNPWMHKRFR-UHFFFAOYSA-N 0 1 156.193 -1.232 10 0 AAAEMN CO[C@H]1CN[C@H](c2nnc(N)n2N)C1 87588506 573962463 /nfs/dbraw/zinc/96/24/63/573962463.db2.gz YOQSFJUMSNJTKZ-UHNVWZDZSA-N 0 1 198.230 -1.377 10 0 AAAEMN CC[C@@H](N)c1nnc(N)n1N 87588224 573962855 /nfs/dbraw/zinc/96/28/55/573962855.db2.gz CBQPAIDYKMGGEB-GSVOUGTGSA-N 0 1 156.193 -1.016 10 0 AAAEMN O[C@H]1[C@H](O)[C@@H](O)N[C@@H]1O 104396754 573972530 /nfs/dbraw/zinc/97/25/30/573972530.db2.gz KOZYGFPAFFAWCC-ORZLYADOSA-N 0 1 135.119 -3.052 10 0 AAAEMN CC[C@@H]1C(=O)NC(=O)CN1C(=O)CN 85089443 573972813 /nfs/dbraw/zinc/97/28/13/573972813.db2.gz FANLNIKAQSLFID-RXMQYKEDSA-N 0 1 199.210 -1.791 10 0 AAAEMN NC(=S)CNC(=O)c1cnn[nH]1 87601491 573975012 /nfs/dbraw/zinc/97/50/12/573975012.db2.gz UFSSDHDJCBGFQA-UHFFFAOYSA-N 0 1 185.212 -1.179 10 0 AAAEMN NNCc1c[nH]nn1 87601426 573975272 /nfs/dbraw/zinc/97/52/72/573975272.db2.gz GSKZWBSXUOAUFD-UHFFFAOYSA-N 0 1 113.124 -1.232 10 0 AAAEMN CNC(=O)[C@@H](C)N[C@H]1COC[C@@H]1O 42562426 573978596 /nfs/dbraw/zinc/97/85/96/573978596.db2.gz WICOFYGDIDPQSN-VQVTYTSYSA-N 0 1 188.227 -1.530 10 0 AAAEMN CNC(=O)[C@H](C)N[C@@H](C)C(=O)NC 42562988 573983413 /nfs/dbraw/zinc/98/34/13/573983413.db2.gz IEPOROVRKIXKAE-WDSKDSINSA-N 0 1 187.243 -1.155 10 0 AAAEMN CNC(=O)[C@H](C)N[C@H](C)C(=O)NC 42562990 573983653 /nfs/dbraw/zinc/98/36/53/573983653.db2.gz IEPOROVRKIXKAE-OLQVQODUSA-N 0 1 187.243 -1.155 10 0 AAAEMN NC(=O)C[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 87606169 573986179 /nfs/dbraw/zinc/98/61/79/573986179.db2.gz ISBGJWBUPHACDX-NQXXGFSBSA-N 0 1 190.224 -1.023 10 0 AAAEMN NC(=O)C[C@H]1[NH2+][C@H](C(=O)[O-])CS1 87606168 573989262 /nfs/dbraw/zinc/98/92/62/573989262.db2.gz ISBGJWBUPHACDX-UCORVYFPSA-N 0 1 190.224 -1.023 10 0 AAAEMN NCC(=O)N[C@@H]1CC(=O)NC1=O 82254572 573992549 /nfs/dbraw/zinc/99/25/49/573992549.db2.gz ULHWOWQUTFUJPH-GSVOUGTGSA-N 0 1 171.156 -1.683 10 0 AAAEMN NCC(=O)N[C@H]1CCC(=O)NC1=O 82254578 573993028 /nfs/dbraw/zinc/99/30/28/573993028.db2.gz KAUXYJRFNMKMAE-BYPYZUCNSA-N 0 1 185.183 -2.134 10 0 AAAEMN C[C@@H](O)C[N@@H+](C)C[C@H](N)C(N)=O 127931843 573993500 /nfs/dbraw/zinc/99/35/00/573993500.db2.gz QGUFDATZAPKPHW-RITPCOANSA-N 0 1 175.232 -1.888 10 0 AAAEMN NCC(=O)Nc1n[nH]cc1C(N)=O 82274964 573997682 /nfs/dbraw/zinc/99/76/82/573997682.db2.gz OGJLZYALHNYEIM-UHFFFAOYSA-N 0 1 183.171 -1.594 10 0 AAAEMN C[C@H]1CNCCN1C(=O)CO 223733407 574002694 /nfs/dbraw/zinc/00/26/94/574002694.db2.gz NTSJZAKMORLTMU-LURJTMIESA-N 0 1 158.201 -1.201 10 0 AAAEMN CCN1CCN(CN)C(=O)C1=O 238238911 574002843 /nfs/dbraw/zinc/00/28/43/574002843.db2.gz LEZZBNSNDBSGOV-UHFFFAOYSA-N 0 1 171.200 -1.407 10 0 AAAEMN OC[C@@H](O)CNC1COC1 85248132 574017827 /nfs/dbraw/zinc/01/78/27/574017827.db2.gz KBIOTEOXUJHWGQ-LURJTMIESA-N 0 1 147.174 -1.672 10 0 AAAEMN CN1CCN[C@@H](CS(C)(=O)=O)C1 259273019 574018373 /nfs/dbraw/zinc/01/83/73/574018373.db2.gz REZSISWMXAPZMY-SSDOTTSWSA-N 0 1 192.284 -1.065 10 0 AAAEMN OC[C@H](O)CNC1COC1 85248134 574019847 /nfs/dbraw/zinc/01/98/47/574019847.db2.gz KBIOTEOXUJHWGQ-ZCFIWIBFSA-N 0 1 147.174 -1.672 10 0 AAAEMN C[C@@](O)(CO)CNC1COC1 85253903 574020026 /nfs/dbraw/zinc/02/00/26/574020026.db2.gz LCYXPVBYTPLFHG-ZETCQYMHSA-N 0 1 161.201 -1.282 10 0 AAAEMN O=C1C[C@H](N[C@@H]2CCOC2)C(=O)N1 87785550 574036379 /nfs/dbraw/zinc/03/63/79/574036379.db2.gz QKLASARCLCNPNQ-RITPCOANSA-N 0 1 184.195 -1.220 10 0 AAAEMN O=C1C[C@H]([NH+]2CC(C(=O)[O-])C2)C(=O)N1 112435558 574036910 /nfs/dbraw/zinc/03/69/10/574036910.db2.gz QDJOBSFFPMDEKH-YFKPBYRVSA-N 0 1 198.178 -1.582 10 0 AAAEMN CN(CC(N)=O)c1cncc(NN)n1 87853136 574047492 /nfs/dbraw/zinc/04/74/92/574047492.db2.gz YVGFMQRGIVOHKG-UHFFFAOYSA-N 0 1 196.214 -1.316 10 0 AAAEMN NNc1cncc(NC[C@H](O)CO)n1 87890873 574047950 /nfs/dbraw/zinc/04/79/50/574047950.db2.gz NFENTIKQGGEIRQ-YFKPBYRVSA-N 0 1 199.214 -1.473 10 0 AAAEMN O=C(CO)NCc1n[nH]c(CO)n1 1148339515 760668851 /nfs/dbraw/zinc/66/88/51/760668851.db2.gz HPBYYDSAATWFMN-UHFFFAOYSA-N 0 1 186.171 -2.095 10 0 AAAEMN O=C(CO)NCc1nnc(CO)[nH]1 1148339515 760668876 /nfs/dbraw/zinc/66/88/76/760668876.db2.gz HPBYYDSAATWFMN-UHFFFAOYSA-N 0 1 186.171 -2.095 10 0 AAAEMN O=C(Nc1c[nH]nn1)[C@]1(O)CCOC1 1154597311 760684247 /nfs/dbraw/zinc/68/42/47/760684247.db2.gz DXDYJNWDGJCXLZ-ZETCQYMHSA-N 0 1 198.182 -1.105 10 0 AAAEMN O=C(Nc1c[nH]nn1)[C@@]1(O)CCOC1 1154597310 760685813 /nfs/dbraw/zinc/68/58/13/760685813.db2.gz DXDYJNWDGJCXLZ-SSDOTTSWSA-N 0 1 198.182 -1.105 10 0 AAAEMN C[C@H](NC(N)=O)C(=O)Nc1c[nH]nn1 1154597822 760686826 /nfs/dbraw/zinc/68/68/26/760686826.db2.gz MZDFSUNXWMFAHV-VKHMYHEASA-N 0 1 198.186 -1.200 10 0 AAAEMN C[C@@H](C(=O)NC[C@@H](O)CO)N(C)C 1158195378 760801584 /nfs/dbraw/zinc/80/15/84/760801584.db2.gz KZFUYAWMVJHBJE-NKWVEPMBSA-N 0 1 190.243 -1.594 10 0 AAAEMN CN(CCO)C(=O)[C@@H](N)C(C)(C)O 1161108199 760814909 /nfs/dbraw/zinc/81/49/09/760814909.db2.gz UQWSCRVMGDXKHD-ZCFIWIBFSA-N 0 1 190.243 -1.465 10 0 AAAEMN O=C(Cc1cnc[nH]1)NC[C@@H](O)CO 1176833684 761454857 /nfs/dbraw/zinc/45/48/57/761454857.db2.gz QZBFULPMTDFLRV-SSDOTTSWSA-N 0 1 199.210 -1.578 10 0 AAAEMN O=C(CCO)NCc1nn[n-]n1 1179578153 761468929 /nfs/dbraw/zinc/46/89/29/761468929.db2.gz OYNFUBAJPAAGKA-UHFFFAOYSA-N 0 1 171.160 -1.802 10 0 AAAEMN O=C(CCO)NCc1nn[nH]n1 1179578153 761468934 /nfs/dbraw/zinc/46/89/34/761468934.db2.gz OYNFUBAJPAAGKA-UHFFFAOYSA-N 0 1 171.160 -1.802 10 0 AAAEMN COC(=O)CC(=O)NCc1nn[nH]n1 1181388949 761502293 /nfs/dbraw/zinc/50/22/93/761502293.db2.gz UARCKHQCYAMVNO-UHFFFAOYSA-N 0 1 199.170 -1.621 10 0 AAAEMN C[C@H](O)CC(=O)NCc1nn[nH]n1 1181357610 761503826 /nfs/dbraw/zinc/50/38/26/761503826.db2.gz QWDGUUBCKUIIPC-BYPYZUCNSA-N 0 1 185.187 -1.413 10 0 AAAEMN COC(=O)CC(=O)NCc1c[nH]nn1 1181389408 761505694 /nfs/dbraw/zinc/50/56/94/761505694.db2.gz ZEZWQZLUVANEMX-UHFFFAOYSA-N 0 1 198.182 -1.016 10 0 AAAEMN C[C@@H](O)CC(=O)NCc1nn[nH]n1 1181357616 761506289 /nfs/dbraw/zinc/50/62/89/761506289.db2.gz QWDGUUBCKUIIPC-SCSAIBSYSA-N 0 1 185.187 -1.413 10 0 AAAEMN O=C(NCc1c[nH]nn1)C1(O)CC1 1181529421 761511454 /nfs/dbraw/zinc/51/14/54/761511454.db2.gz BCSVFVTWTJSHFK-UHFFFAOYSA-N 0 1 182.183 -1.054 10 0 AAAEMN O=C(NCC1OCCO1)c1ncn[nH]1 1188699339 761586794 /nfs/dbraw/zinc/58/67/94/761586794.db2.gz OEKSKEWFCRZHQA-UHFFFAOYSA-N 0 1 198.182 -1.093 10 0 AAAEMN O=C(NCC1OCCO1)c1nc[nH]n1 1188699339 761586798 /nfs/dbraw/zinc/58/67/98/761586798.db2.gz OEKSKEWFCRZHQA-UHFFFAOYSA-N 0 1 198.182 -1.093 10 0 AAAEMN O=C(NCC1OCCO1)c1cnn[nH]1 1189352501 761590074 /nfs/dbraw/zinc/59/00/74/761590074.db2.gz LBPYHODWOUYKCS-UHFFFAOYSA-N 0 1 198.182 -1.093 10 0 AAAEMN OCC(CO)NCC1=NOCC1 1194489051 761674737 /nfs/dbraw/zinc/67/47/37/761674737.db2.gz XXPJXZWVZFVZLS-UHFFFAOYSA-N 0 1 174.200 -1.295 10 0 AAAEMN CNC(=O)c1[nH]nnc1NC(N)=O 1208743428 762266066 /nfs/dbraw/zinc/26/60/66/762266066.db2.gz FZZJZILUNXPVIM-UHFFFAOYSA-N 0 1 184.159 -1.345 10 0 AAAEMN [NH3+][C@H]1CCN(C(=O)c2nn[n-]n2)C1 87440549 1422291626 /nfs/dbraw/zinc/29/16/26/1422291626.db2.gz YWMSHWFHKZDYOA-BYPYZUCNSA-N 0 1 182.187 -1.627 10 0 AAAEMN O[C@H]1CC[NH2+]C[C@@H]1c1nn[n-]n1 84248091 1423217678 /nfs/dbraw/zinc/21/76/78/1423217678.db2.gz FOKGNQPKXOTWHY-WHFBIAKZSA-N 0 1 169.188 -1.363 10 0 AAAEMN C[C@H]1C[NH2+]C[C@@H]1C(=O)Nc1nnn[n-]1 307742980 1423223495 /nfs/dbraw/zinc/22/34/95/1423223495.db2.gz LGAQBWZDNZPIQY-WHFBIAKZSA-N 0 1 196.214 -1.006 10 0 AAAEMN O=C(NC[C@H]1CCC[NH2+]1)c1nn[n-]n1 87440565 1423225740 /nfs/dbraw/zinc/22/57/40/1423225740.db2.gz MGIREGOQZWLSMR-RXMQYKEDSA-N 0 1 196.214 -1.319 10 0 AAAEMN O[C@@H]1C[NH2+]CCN(Cc2nnn[n-]2)C1 306633465 1423225885 /nfs/dbraw/zinc/22/58/85/1423225885.db2.gz RJCVWNJZXNSZOD-ZCFIWIBFSA-N 0 1 198.230 -2.034 10 0 AAAEMN CC[C@H]([NH3+])C(=O)NCc1nnn[n-]1 44932654 1423228700 /nfs/dbraw/zinc/22/87/00/1423228700.db2.gz AFAHRAIOSFMJHS-BYPYZUCNSA-N 0 1 184.203 -1.447 10 0 AAAEMN CC(C)[C@H]([NH3+])CNC(=O)c1nn[n-]n1 87440751 1423231553 /nfs/dbraw/zinc/23/15/53/1423231553.db2.gz NZVFPNZSDPROLW-RXMQYKEDSA-N 0 1 198.230 -1.087 10 0 AAAEMN C[NH2+]CCC(=O)Nc1nnn[n-]1 307606458 1423239090 /nfs/dbraw/zinc/23/90/90/1423239090.db2.gz DPJGBKIJHRQDIA-UHFFFAOYSA-N 0 1 170.176 -1.252 10 0 AAAEMN C[C@H]1C[NH2+]CC[C@]1(N)c1nn[n-]n1 229565262 1423242226 /nfs/dbraw/zinc/24/22/26/1423242226.db2.gz LGLQTYZZXFRVEI-CAHLUQPWSA-N 0 1 182.231 -1.017 10 0 AAAEMN [NH3+]C[C@H]1CCN(Cc2nnn[n-]2)C1 95126771 1423247959 /nfs/dbraw/zinc/24/79/59/1423247959.db2.gz SBGBAJLVBZJGDD-ZCFIWIBFSA-N 0 1 182.231 -1.020 10 0 AAAEMN C[C@H]([NH3+])c1cnnn1Cc1nn[n-]n1 306458177 1423256872 /nfs/dbraw/zinc/25/68/72/1423256872.db2.gz YAWMLTAJPPQGGE-BYPYZUCNSA-N 0 1 194.202 -1.141 10 0 AAAEMN C[NH2+][C@H](C)C(=O)NCCc1nnn[n-]1 95194819 1423257235 /nfs/dbraw/zinc/25/72/35/1423257235.db2.gz ZTXNANROWIPROK-RXMQYKEDSA-N 0 1 198.230 -1.534 10 0 AAAEMN OCCCNc1nn[nH]n1 95118522 1423264586 /nfs/dbraw/zinc/26/45/86/1423264586.db2.gz DUWWSARAXRCFAZ-UHFFFAOYSA-N 0 1 143.150 -1.006 10 0 AAAEMN COC[C@@H]([NH3+])C(=O)Nc1nnn[n-]1 307713467 1423277088 /nfs/dbraw/zinc/27/70/88/1423277088.db2.gz BWYIICNEDOBWIC-GSVOUGTGSA-N 0 1 186.175 -1.888 10 0 AAAEMN C[NH+](C)CCNC(=O)Cc1nnn[n-]1 95319125 1423277869 /nfs/dbraw/zinc/27/78/69/1423277869.db2.gz ACMVCMCNNGDVLU-UHFFFAOYSA-N 0 1 198.230 -1.580 10 0 AAAEMN CC[C@@H]([NH3+])CC(=O)NCc1nnn[n-]1 127421884 1423278456 /nfs/dbraw/zinc/27/84/56/1423278456.db2.gz NOYXRIHRWHTYHS-RXMQYKEDSA-N 0 1 198.230 -1.057 10 0 AAAEMN CC[NH2+]CC(=O)NCCc1nnn[n-]1 95304741 1423281341 /nfs/dbraw/zinc/28/13/41/1423281341.db2.gz QQERLWCXWHURIX-UHFFFAOYSA-N 0 1 198.230 -1.532 10 0 AAAEMN C[C@@H]1CN(C(=O)c2nn[n-]n2)C[C@@H]1[NH3+] 235326018 1423285786 /nfs/dbraw/zinc/28/57/86/1423285786.db2.gz ZSDDQBVTASDFSA-UHNVWZDZSA-N 0 1 196.214 -1.381 10 0 AAAEMN C1CNC(NCCc2nn[n-]n2)=[NH+]C1 306591304 1423295704 /nfs/dbraw/zinc/29/57/04/1423295704.db2.gz YMNMCMXMVRFYPJ-UHFFFAOYSA-N 0 1 195.230 -1.319 10 0 AAAEMN O=C(NCC1C[NH2+]C1)c1nn[n-]n1 307158324 1423296852 /nfs/dbraw/zinc/29/68/52/1423296852.db2.gz AQPBUPMSTOVVPA-UHFFFAOYSA-N 0 1 182.187 -1.851 10 0 AAAEMN [NH3+]CCC(=O)NCCCc1nnn[n-]1 95118469 1423297657 /nfs/dbraw/zinc/29/76/57/1423297657.db2.gz NUMKXJCDBBCKBA-UHFFFAOYSA-N 0 1 198.230 -1.403 10 0 AAAEMN CC(C)(C[NH3+])C(=O)NCc1nnn[n-]1 44931207 1423299663 /nfs/dbraw/zinc/29/96/63/1423299663.db2.gz GTICRUXYGUGMCF-UHFFFAOYSA-N 0 1 198.230 -1.199 10 0 AAAEMN C[C@H](NC1C[NH2+]C1)c1nnn[n-]1 84418634 1423300050 /nfs/dbraw/zinc/30/00/50/1423300050.db2.gz ZKFUWXWQEDLFDP-BYPYZUCNSA-N 0 1 168.204 -1.178 10 0 AAAEMN CC(C)[C@H](C[NH3+])NC(=O)c1nn[n-]n1 87440790 1423305733 /nfs/dbraw/zinc/30/57/33/1423305733.db2.gz UJYRTAVUUKDAST-YFKPBYRVSA-N 0 1 198.230 -1.087 10 0 AAAEMN C[C@H]1C[NH+]=C(NCCc2nn[n-]n2)N1 307679716 1423308592 /nfs/dbraw/zinc/30/85/92/1423308592.db2.gz NBEXLHAIIHSOSZ-YFKPBYRVSA-N 0 1 195.230 -1.321 10 0 AAAEMN C[N@H+]1CC[C@@H](NC(=O)c2nnn[n-]2)C1 87443311 1423316815 /nfs/dbraw/zinc/31/68/15/1423316815.db2.gz CLLJHGRLVSSPIS-RXMQYKEDSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[N@@H+]1CC[C@@H](NC(=O)c2nn[n-]n2)C1 87443311 1423316826 /nfs/dbraw/zinc/31/68/26/1423316826.db2.gz CLLJHGRLVSSPIS-RXMQYKEDSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[N@H+]1CC[C@@H](NC(=O)c2nn[n-]n2)C1 87443311 1423316838 /nfs/dbraw/zinc/31/68/38/1423316838.db2.gz CLLJHGRLVSSPIS-RXMQYKEDSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[C@@H](C[NH3+])C(=O)NCCc1nnn[n-]1 95229060 1423321779 /nfs/dbraw/zinc/32/17/79/1423321779.db2.gz FDUDRWGTZLNNDY-YFKPBYRVSA-N 0 1 198.230 -1.547 10 0 AAAEMN O=C(Nc1nnn[n-]1)[C@@H]1CC[NH2+]C1 306787701 1423322888 /nfs/dbraw/zinc/32/28/88/1423322888.db2.gz NFJCPDMRQZDZHM-SCSAIBSYSA-N 0 1 182.187 -1.252 10 0 AAAEMN CN1CC[NH+]=C1NCCc1nn[n-]n1 306323180 1423323594 /nfs/dbraw/zinc/32/35/94/1423323594.db2.gz KCNJEFOMZCFDRR-UHFFFAOYSA-N 0 1 195.230 -1.367 10 0 AAAEMN C[NH2+]CC(=O)NC[C@@H](C)c1nnn[n-]1 95226940 1423325540 /nfs/dbraw/zinc/32/55/40/1423325540.db2.gz KQIAPGSJEOEULC-RXMQYKEDSA-N 0 1 198.230 -1.361 10 0 AAAEMN C1C[C@@H](NCc2nnn[n-]2)C[NH2+]1 86729558 1423326569 /nfs/dbraw/zinc/32/65/69/1423326569.db2.gz HOEJBRGXIYUYMF-RXMQYKEDSA-N 0 1 168.204 -1.349 10 0 AAAEMN COC[C@@H](O)CNc1nn[nH]n1 95297719 1423327075 /nfs/dbraw/zinc/32/70/75/1423327075.db2.gz SLZYTXWXMGQHIO-BYPYZUCNSA-N 0 1 173.176 -1.381 10 0 AAAEMN CC[C@H]([NH3+])CNC(=O)c1nn[n-]n1 87440678 1423343306 /nfs/dbraw/zinc/34/33/06/1423343306.db2.gz WLXAZRFRYOYQRJ-BYPYZUCNSA-N 0 1 184.203 -1.333 10 0 AAAEMN C[C@@H]1C[NH2+]CC[C@@]1(N)c1nn[n-]n1 229565236 1423344880 /nfs/dbraw/zinc/34/48/80/1423344880.db2.gz LGLQTYZZXFRVEI-VDTYLAMSSA-N 0 1 182.231 -1.017 10 0 AAAEMN C[C@@H]([NH3+])C(=O)NC[C@@H](C)c1nnn[n-]1 95226632 1423345866 /nfs/dbraw/zinc/34/58/66/1423345866.db2.gz IKMFKDKYKKEFHA-RFZPGFLSSA-N 0 1 198.230 -1.233 10 0 AAAEMN C[C@H](CO)Nc1nn[nH]n1 95227902 1423347012 /nfs/dbraw/zinc/34/70/12/1423347012.db2.gz MQFXIJVKCBGDKU-GSVOUGTGSA-N 0 1 143.150 -1.008 10 0 AAAEMN [NH3+]CC1(C(=O)NCc2nnn[n-]2)CC1 87670986 1423350239 /nfs/dbraw/zinc/35/02/39/1423350239.db2.gz FBPDTQHXGCBHHT-UHFFFAOYSA-N 0 1 196.214 -1.445 10 0 AAAEMN CC[C@H]([NH3+])C(=O)NCCc1nnn[n-]1 95273513 1423353110 /nfs/dbraw/zinc/35/31/10/1423353110.db2.gz QWIOLMVXTDLCCK-YFKPBYRVSA-N 0 1 198.230 -1.404 10 0 AAAEMN CC(C)(C[NH3+])NC(=O)c1nn[n-]n1 87440588 1423358953 /nfs/dbraw/zinc/35/89/53/1423358953.db2.gz ZCTPOGUSMCGHAG-UHFFFAOYSA-N 0 1 184.203 -1.333 10 0 AAAEMN [NH3+][C@H](CO)COCc1nnn[n-]1 308063235 1423370168 /nfs/dbraw/zinc/37/01/68/1423370168.db2.gz XJJMXTZCWAULJI-SCSAIBSYSA-N 0 1 173.176 -1.964 10 0 AAAEMN [NH3+]CCCC(=O)NCc1nnn[n-]1 44932630 1423371128 /nfs/dbraw/zinc/37/11/28/1423371128.db2.gz CAOORZQFBANCJQ-UHFFFAOYSA-N 0 1 184.203 -1.445 10 0 AAAEMN [NH3+][C@@H]1CC[C@@H](NC(=O)c2nn[n-]n2)C1 306556124 1423374639 /nfs/dbraw/zinc/37/46/39/1423374639.db2.gz MKOFNCZDMPBGFJ-RFZPGFLSSA-N 0 1 196.214 -1.191 10 0 AAAEMN OCCNc1nn[nH]n1 95118541 1423375955 /nfs/dbraw/zinc/37/59/55/1423375955.db2.gz BZYNMEMYHXBDJX-UHFFFAOYSA-N 0 1 129.123 -1.396 10 0 AAAEMN C1C[C@H](NCc2nnn[n-]2)C[NH2+]1 86729559 1423376261 /nfs/dbraw/zinc/37/62/61/1423376261.db2.gz HOEJBRGXIYUYMF-YFKPBYRVSA-N 0 1 168.204 -1.349 10 0 AAAEMN [NH3+]C1(C(=O)NCc2nnn[n-]2)CC1 83835682 1423376585 /nfs/dbraw/zinc/37/65/85/1423376585.db2.gz GFNOLYQAROPDJF-UHFFFAOYSA-N 0 1 182.187 -1.693 10 0 AAAEMN C1CN(Cc2nnn[n-]2)[C@H]2C[NH2+]C[C@@H]12 306669792 1423377378 /nfs/dbraw/zinc/37/73/78/1423377378.db2.gz XEUHTRPWMPFTJB-RQJHMYQMSA-N 0 1 194.242 -1.007 10 0 AAAEMN C[NH2+][C@@H]1CCN(Cc2nnn[n-]2)C1 306483125 1423384200 /nfs/dbraw/zinc/38/42/00/1423384200.db2.gz OTFYWODRZAKNOT-ZCFIWIBFSA-N 0 1 182.231 -1.007 10 0 AAAEMN C[NH2+]CC(=O)N[C@@H](C)c1nnn[n-]1 44932298 1423386863 /nfs/dbraw/zinc/38/68/63/1423386863.db2.gz KNTVTHCGUPRLLV-BYPYZUCNSA-N 0 1 184.203 -1.404 10 0 AAAEMN O=C(NC[C@@H]1CC[NH2+]C1)c1nn[n-]n1 87654919 1423387397 /nfs/dbraw/zinc/38/73/97/1423387397.db2.gz OXIMVYHLXAFCCI-RXMQYKEDSA-N 0 1 196.214 -1.461 10 0 AAAEMN CC[C@@](C)([NH3+])C(=O)NCc1nnn[n-]1 86805583 1423393066 /nfs/dbraw/zinc/39/30/66/1423393066.db2.gz SMBPBHDSSTWPCA-SSDOTTSWSA-N 0 1 198.230 -1.057 10 0 AAAEMN CN(CCC[NH3+])Cc1nnn[n-]1 307937488 1423396626 /nfs/dbraw/zinc/39/66/26/1423396626.db2.gz AKTNDAFLGWXYGN-UHFFFAOYSA-N 0 1 170.220 -1.020 10 0 AAAEMN [NH3+]CC(=O)NCC(=O)Nc1nnn[n-]1 306372072 1423397894 /nfs/dbraw/zinc/39/78/94/1423397894.db2.gz JOBIJJOFMCDSEO-UHFFFAOYSA-N 0 1 199.174 -2.787 10 0 AAAEMN O=C(Cc1nnn[n-]1)N1CC[NH2+]CC1 82637849 1423398924 /nfs/dbraw/zinc/39/89/24/1423398924.db2.gz WAMMJNNPQIYPLP-UHFFFAOYSA-N 0 1 196.214 -1.826 10 0 AAAEMN [NH3+]C1CN(Cc2nnn[n-]2)C1 306321598 1423404138 /nfs/dbraw/zinc/40/41/38/1423404138.db2.gz NOOGIRISPGUKBO-UHFFFAOYSA-N 0 1 154.177 -1.657 10 0 AAAEMN C1[NH2+]CC2=C1CN(Cc1nnn[n-]1)C2 307664483 1423406177 /nfs/dbraw/zinc/40/61/77/1423406177.db2.gz KKSUOAOYGPBXLQ-UHFFFAOYSA-N 0 1 192.226 -1.085 10 0 AAAEMN CC(C)([NH3+])CNC(=O)c1nn[n-]n1 168376162 1423406584 /nfs/dbraw/zinc/40/65/84/1423406584.db2.gz YRWLBHSXHQMATK-UHFFFAOYSA-N 0 1 184.203 -1.333 10 0 AAAEMN C[C@@H]1C[NH2+]CCN1C(=O)c1nn[n-]n1 87440581 1423406604 /nfs/dbraw/zinc/40/66/04/1423406604.db2.gz IHWOFWDNWSAEQC-RXMQYKEDSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[N@@H+]1CC[C@@H](NCc2nnn[n-]2)C1 61989759 1423413582 /nfs/dbraw/zinc/41/35/82/1423413582.db2.gz FUGIBDJOJOMCQP-ZCFIWIBFSA-N 0 1 182.231 -1.007 10 0 AAAEMN C[N@H+]1CC[C@@H](NCc2nnn[n-]2)C1 61989759 1423413586 /nfs/dbraw/zinc/41/35/86/1423413586.db2.gz FUGIBDJOJOMCQP-ZCFIWIBFSA-N 0 1 182.231 -1.007 10 0 AAAEMN C[C@H]1CN(Cc2nnn[n-]2)C[C@H]1[NH3+] 306512027 1423421322 /nfs/dbraw/zinc/42/13/22/1423421322.db2.gz OPAIMVDVVGFVNB-NTSWFWBYSA-N 0 1 182.231 -1.021 10 0 AAAEMN O=C(NCc1nnn[n-]1)C1C[NH2+]C1 84411473 1423422233 /nfs/dbraw/zinc/42/22/33/1423422233.db2.gz BCWOBABYXPMNQC-UHFFFAOYSA-N 0 1 182.187 -1.965 10 0 AAAEMN C[NH+]1CCN(c2nnn[n-]2)CC1 66322494 1423424760 /nfs/dbraw/zinc/42/47/60/1423424760.db2.gz KVDPEGBSSCFTOK-UHFFFAOYSA-N 0 1 168.204 -1.049 10 0 AAAEMN CN(Cc1cn(C)nn1)c1nn[nH]n1 693740471 1423425243 /nfs/dbraw/zinc/42/52/43/1423425243.db2.gz XGIJSGVJJBQBBP-UHFFFAOYSA-N 0 1 194.202 -1.035 10 0 AAAEMN C[C@H]1CN(C(=O)c2nn[n-]n2)CC[NH2+]1 87440796 1423428238 /nfs/dbraw/zinc/42/82/38/1423428238.db2.gz NOWNJTSCLAMYBL-YFKPBYRVSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[C@H]([NH3+])C(=O)NC[C@H](C)c1nnn[n-]1 95226633 1423430073 /nfs/dbraw/zinc/43/00/73/1423430073.db2.gz IKMFKDKYKKEFHA-WHFBIAKZSA-N 0 1 198.230 -1.233 10 0 AAAEMN [NH3+]Cc1cn(Cc2nn[n-]n2)nn1 95337691 1423430382 /nfs/dbraw/zinc/43/03/82/1423430382.db2.gz FGZJIICRUPCCBB-UHFFFAOYSA-N 0 1 180.175 -1.702 10 0 AAAEMN [NH3+][C@@H]1C[C@H]1NC(=O)c1nn[n-]n1 87440457 1423437717 /nfs/dbraw/zinc/43/77/17/1423437717.db2.gz AFBQBUPFMBXJJJ-PWNYCUMCSA-N 0 1 168.160 -1.971 10 0 AAAEMN C[C@@H]1C[NH+]=C(NCCc2nn[n-]n2)N1 307679715 1423440303 /nfs/dbraw/zinc/44/03/03/1423440303.db2.gz NBEXLHAIIHSOSZ-RXMQYKEDSA-N 0 1 195.230 -1.321 10 0 AAAEMN [NH3+]CC(=O)NCCCc1nnn[n-]1 95118471 1423442817 /nfs/dbraw/zinc/44/28/17/1423442817.db2.gz VWKWQNFYSYPDKE-UHFFFAOYSA-N 0 1 184.203 -1.793 10 0 AAAEMN [NH3+]CCCCNC(=O)c1nn[n-]n1 87443122 1423447937 /nfs/dbraw/zinc/44/79/37/1423447937.db2.gz PYJOAGSPKIIJCG-UHFFFAOYSA-N 0 1 184.203 -1.332 10 0 AAAEMN NC(=O)CNc1nn[nH]n1 95118421 1423449483 /nfs/dbraw/zinc/44/94/83/1423449483.db2.gz RZAXVBKUDVXLFR-UHFFFAOYSA-N 0 1 142.122 -1.903 10 0 AAAEMN OCCN(CCO)c1nn[nH]n1 95118540 1423450612 /nfs/dbraw/zinc/45/06/12/1423450612.db2.gz FJTBWKBGAAZGCD-UHFFFAOYSA-N 0 1 173.176 -2.009 10 0 AAAEMN O=C(c1nn[n-]n1)N1CCC[NH2+]CC1 87440038 1423452305 /nfs/dbraw/zinc/45/23/05/1423452305.db2.gz ZINDPESYBWCBHX-UHFFFAOYSA-N 0 1 196.214 -1.365 10 0 AAAEMN C[NH2+]CCCN(C)C(=O)c1nn[n-]n1 87471945 1423458600 /nfs/dbraw/zinc/45/86/00/1423458600.db2.gz FJGQHQFWTGZAPJ-UHFFFAOYSA-N 0 1 198.230 -1.119 10 0 AAAEMN CC(C)[C@H]([NH3+])C(=O)NCc1nnn[n-]1 44932534 1423459467 /nfs/dbraw/zinc/45/94/67/1423459467.db2.gz WPQCWGOGEMWQMG-LURJTMIESA-N 0 1 198.230 -1.201 10 0 AAAEMN C[C@H]([NH3+])C(=O)NC[C@@H](C)c1nnn[n-]1 95226634 1423460212 /nfs/dbraw/zinc/46/02/12/1423460212.db2.gz IKMFKDKYKKEFHA-UHNVWZDZSA-N 0 1 198.230 -1.233 10 0 AAAEMN CC(=O)N1CCN(c2nn[n-]n2)CC1 146181365 1423462685 /nfs/dbraw/zinc/46/26/85/1423462685.db2.gz DMHSHLODOJNLRW-UHFFFAOYSA-N 0 1 196.214 -1.132 10 0 AAAEMN CC(=O)N1CCN(c2nn[nH]n2)CC1 146181365 1423462694 /nfs/dbraw/zinc/46/26/94/1423462694.db2.gz DMHSHLODOJNLRW-UHFFFAOYSA-N 0 1 196.214 -1.132 10 0 AAAEMN C[NH2+]C(C)(C)C(=O)NCc1nnn[n-]1 61319064 1423462957 /nfs/dbraw/zinc/46/29/57/1423462957.db2.gz VITANTSMEDSRCC-UHFFFAOYSA-N 0 1 198.230 -1.186 10 0 AAAEMN COC(=O)[C@H]([NH3+])CCc1nn[n-]n1 142389602 1423467520 /nfs/dbraw/zinc/46/75/20/1423467520.db2.gz OXQBUBWERGUDCQ-SCSAIBSYSA-N 0 1 185.187 -1.367 10 0 AAAEMN COC(=O)[C@H]([NH3+])CCc1nnn[n-]1 142389602 1423467525 /nfs/dbraw/zinc/46/75/25/1423467525.db2.gz OXQBUBWERGUDCQ-SCSAIBSYSA-N 0 1 185.187 -1.367 10 0 AAAEMN C1C[NH2+]C[C@H](c2nn[n-]n2)N1 95128296 1423469577 /nfs/dbraw/zinc/46/95/77/1423469577.db2.gz UPHOADBJCDDQOT-SCSAIBSYSA-N 0 1 154.177 -1.566 10 0 AAAEMN CN(C(=O)c1nn[n-]n1)C1C[NH2+]C1 87440831 1423470490 /nfs/dbraw/zinc/47/04/90/1423470490.db2.gz DQLZXSBTFJGBCC-UHFFFAOYSA-N 0 1 182.187 -1.757 10 0 AAAEMN C[NH2+]CC(=O)NC[C@H](C)c1nnn[n-]1 95226939 1423471272 /nfs/dbraw/zinc/47/12/72/1423471272.db2.gz KQIAPGSJEOEULC-YFKPBYRVSA-N 0 1 198.230 -1.361 10 0 AAAEMN CN1CC[NH+](CCc2nnn[n-]2)CC1 95193433 1423476402 /nfs/dbraw/zinc/47/64/02/1423476402.db2.gz DOMYLPHITVPEBL-UHFFFAOYSA-N 0 1 196.258 -1.010 10 0 AAAEMN CCC[C@@H]([NH3+])C(=O)NCc1nnn[n-]1 44932652 1423477981 /nfs/dbraw/zinc/47/79/81/1423477981.db2.gz ZEJMAELFMLJHPZ-RXMQYKEDSA-N 0 1 198.230 -1.057 10 0 AAAEMN CCC[NH2+]CCNC(=O)c1nn[n-]n1 87440574 1423487745 /nfs/dbraw/zinc/48/77/45/1423487745.db2.gz ZKBDMXWVVJDOFJ-UHFFFAOYSA-N 0 1 198.230 -1.071 10 0 AAAEMN [NH3+][C@@H]1CCCN(C(=O)c2nn[n-]n2)C1 87440516 1423490098 /nfs/dbraw/zinc/49/00/98/1423490098.db2.gz INHZLBDQELVKIG-RXMQYKEDSA-N 0 1 196.214 -1.237 10 0 AAAEMN C[C@H]([NH3+])[C@H](C)C(=O)NCc1nnn[n-]1 165397900 1423501414 /nfs/dbraw/zinc/50/14/14/1423501414.db2.gz BJRRXLLHWJKVDB-WHFBIAKZSA-N 0 1 198.230 -1.201 10 0 AAAEMN COC(=O)[C@@H]([NH3+])CCc1nn[n-]n1 96347104 1423505247 /nfs/dbraw/zinc/50/52/47/1423505247.db2.gz OXQBUBWERGUDCQ-BYPYZUCNSA-N 0 1 185.187 -1.367 10 0 AAAEMN COC(=O)[C@@H]([NH3+])CCc1nnn[n-]1 96347104 1423505249 /nfs/dbraw/zinc/50/52/49/1423505249.db2.gz OXQBUBWERGUDCQ-BYPYZUCNSA-N 0 1 185.187 -1.367 10 0 AAAEMN NC(=O)[C@@H]1CCCN1c1nn[nH]n1 148714996 1423505578 /nfs/dbraw/zinc/50/55/78/1423505578.db2.gz COCUZQKXNFYFFQ-BYPYZUCNSA-N 0 1 182.187 -1.346 10 0 AAAEMN C(CN1CCOCC1)Nc1nn[nH]n1 95126893 1423510685 /nfs/dbraw/zinc/51/06/85/1423510685.db2.gz PTRLPFQQJGAWJM-UHFFFAOYSA-N 0 1 198.230 -1.056 10 0 AAAEMN CNC(=O)[C@@H](C)Nc1nn[nH]n1 95194653 1423513110 /nfs/dbraw/zinc/51/31/10/1423513110.db2.gz QJLYGAKGZXLYMS-GSVOUGTGSA-N 0 1 170.176 -1.254 10 0 AAAEMN C[C@@H]([NH3+])c1cnnn1Cc1nn[n-]n1 306458178 1423513976 /nfs/dbraw/zinc/51/39/76/1423513976.db2.gz YAWMLTAJPPQGGE-SCSAIBSYSA-N 0 1 194.202 -1.141 10 0 AAAEMN C[C@@H]([NH3+])c1cn(Cc2nn[n-]n2)nn1 306325471 1423517409 /nfs/dbraw/zinc/51/74/09/1423517409.db2.gz HHPDOUMUGBVMOB-SCSAIBSYSA-N 0 1 194.202 -1.141 10 0 AAAEMN [NH3+][C@H]1C[C@H]1C(=O)NCc1nnn[n-]1 50465450 1423519004 /nfs/dbraw/zinc/51/90/04/1423519004.db2.gz ZMHJWOJXXVUKGH-DMTCNVIQSA-N 0 1 182.187 -1.837 10 0 AAAEMN CC[C@@H]([NH3+])CNC(=O)c1nn[n-]n1 87440680 1423522052 /nfs/dbraw/zinc/52/20/52/1423522052.db2.gz WLXAZRFRYOYQRJ-SCSAIBSYSA-N 0 1 184.203 -1.333 10 0 AAAEMN O=C(c1nn[n-]n1)N1CC[NH2+]CC1 82635236 1423522738 /nfs/dbraw/zinc/52/27/38/1423522738.db2.gz HCBXXYMPMYXIOY-UHFFFAOYSA-N 0 1 182.187 -1.755 10 0 AAAEMN [NH3+]C1(C(=O)NCCc2nnn[n-]2)CC1 308448298 1423522923 /nfs/dbraw/zinc/52/29/23/1423522923.db2.gz AJSNYYCYQPEOSV-UHFFFAOYSA-N 0 1 196.214 -1.650 10 0 AAAEMN CC(C)[C@@H]([NH3+])C(=O)NCc1nnn[n-]1 44932536 1423523643 /nfs/dbraw/zinc/52/36/43/1423523643.db2.gz WPQCWGOGEMWQMG-ZCFIWIBFSA-N 0 1 198.230 -1.201 10 0 AAAEMN C[N@@H+]1CC[C@](N)(c2nnn[n-]2)C1 61992230 1423532705 /nfs/dbraw/zinc/53/27/05/1423532705.db2.gz MDLMHFNPBIQYNW-ZCFIWIBFSA-N 0 1 168.204 -1.311 10 0 AAAEMN C[N@H+]1CC[C@](N)(c2nnn[n-]2)C1 61992230 1423532712 /nfs/dbraw/zinc/53/27/12/1423532712.db2.gz MDLMHFNPBIQYNW-ZCFIWIBFSA-N 0 1 168.204 -1.311 10 0 AAAEMN CNC(=[NH2+])NCc1nn[n-]n1 52035848 1423536398 /nfs/dbraw/zinc/53/63/98/1423536398.db2.gz SAFYRHFAPJVMOS-UHFFFAOYSA-N 0 1 155.165 -1.557 10 0 AAAEMN CC[C@@H](C[NH3+])NC(=O)c1nn[n-]n1 87440779 1423541219 /nfs/dbraw/zinc/54/12/19/1423541219.db2.gz WEVWWURQAOJCNX-BYPYZUCNSA-N 0 1 184.203 -1.333 10 0 AAAEMN [NH3+]CCNc1nn[n-]n1 95118523 1423542236 /nfs/dbraw/zinc/54/22/36/1423542236.db2.gz XZQDFJQZDVUMQL-UHFFFAOYSA-N 0 1 128.139 -1.430 10 0 AAAEMN C[C@H](CNC(=O)c1nn[n-]n1)[NH+](C)C 87442734 1423543286 /nfs/dbraw/zinc/54/32/86/1423543286.db2.gz KJBTXMTUIBMQEI-RXMQYKEDSA-N 0 1 198.230 -1.120 10 0 AAAEMN O[C@H]1CCN(c2nn[nH]n2)C1 118838669 1423551262 /nfs/dbraw/zinc/55/12/62/1423551262.db2.gz BAPOBJSPGHIHPV-BYPYZUCNSA-N 0 1 155.161 -1.229 10 0 AAAEMN C[NH2+]CC(=O)NCCCc1nnn[n-]1 95308971 1423554391 /nfs/dbraw/zinc/55/43/91/1423554391.db2.gz OVOSIJSVFZRXML-UHFFFAOYSA-N 0 1 198.230 -1.532 10 0 AAAEMN CCn1cc([C@@H]([NH3+])c2nnn[n-]2)nn1 712083611 1423555841 /nfs/dbraw/zinc/55/58/41/1423555841.db2.gz SDGNRNWFKKXORN-RXMQYKEDSA-N 0 1 194.202 -1.141 10 0 AAAEMN CN1CC[NH+]=C1NCc1nn[n-]n1 307213138 1423556394 /nfs/dbraw/zinc/55/63/94/1423556394.db2.gz WYXMOYJGCCGWLA-UHFFFAOYSA-N 0 1 181.203 -1.409 10 0 AAAEMN OC[C@H]1C[N@H+](Cc2nnn[n-]2)C[C@H]1O 306475655 1423558337 /nfs/dbraw/zinc/55/83/37/1423558337.db2.gz XHDIYAWHIIZPQU-PHDIDXHHSA-N 0 1 199.214 -2.015 10 0 AAAEMN OC[C@H]1C[N@@H+](Cc2nnn[n-]2)C[C@H]1O 306475655 1423558341 /nfs/dbraw/zinc/55/83/41/1423558341.db2.gz XHDIYAWHIIZPQU-PHDIDXHHSA-N 0 1 199.214 -2.015 10 0 AAAEMN O=C(N[C@H]1CC[NH2+]C1)c1nn[n-]n1 87440558 1423558580 /nfs/dbraw/zinc/55/85/80/1423558580.db2.gz MFSDQZABPMVAID-BYPYZUCNSA-N 0 1 182.187 -1.709 10 0 AAAEMN C[C@H]1C[NH2+]CCN1Cc1nnn[n-]1 95161136 1423561172 /nfs/dbraw/zinc/56/11/72/1423561172.db2.gz GKJNKZXWFMXOBY-LURJTMIESA-N 0 1 182.231 -1.007 10 0 AAAEMN CC[N@@H+](C)CCNC(=O)c1nnn[n-]1 87443969 1423562495 /nfs/dbraw/zinc/56/24/95/1423562495.db2.gz YOMGJIKRDQZJBO-UHFFFAOYSA-N 0 1 198.230 -1.119 10 0 AAAEMN CC[N@H+](C)CCNC(=O)c1nn[n-]n1 87443969 1423562499 /nfs/dbraw/zinc/56/24/99/1423562499.db2.gz YOMGJIKRDQZJBO-UHFFFAOYSA-N 0 1 198.230 -1.119 10 0 AAAEMN CC[N@@H+](C)CCNC(=O)c1nn[n-]n1 87443969 1423562502 /nfs/dbraw/zinc/56/25/02/1423562502.db2.gz YOMGJIKRDQZJBO-UHFFFAOYSA-N 0 1 198.230 -1.119 10 0 AAAEMN C[C@H]([NH3+])CCC(=O)NCc1nnn[n-]1 69840061 1423572691 /nfs/dbraw/zinc/57/26/91/1423572691.db2.gz PZXSTJYUCXKWPV-YFKPBYRVSA-N 0 1 198.230 -1.057 10 0 AAAEMN COC[C@H](O)CNc1nn[nH]n1 95297718 1423573335 /nfs/dbraw/zinc/57/33/35/1423573335.db2.gz SLZYTXWXMGQHIO-SCSAIBSYSA-N 0 1 173.176 -1.381 10 0 AAAEMN C[NH2+]CCN(C)Cc1nnn[n-]1 95309223 1423573890 /nfs/dbraw/zinc/57/38/90/1423573890.db2.gz LWHZRDWRTSGRLG-UHFFFAOYSA-N 0 1 170.220 -1.149 10 0 AAAEMN [NH3+]Cc1cn(Cc2nn[n-]n2)cn1 300728259 1423578944 /nfs/dbraw/zinc/57/89/44/1423578944.db2.gz HBWZEYSVEFQDBN-UHFFFAOYSA-N 0 1 179.187 -1.097 10 0 AAAEMN O=C(N[C@@H]1CC[NH2+]C1)c1nn[n-]n1 87440556 1423582820 /nfs/dbraw/zinc/58/28/20/1423582820.db2.gz MFSDQZABPMVAID-SCSAIBSYSA-N 0 1 182.187 -1.709 10 0 AAAEMN C(Cc1nnn[n-]1)N[C@@H]1CC[NH2+]C1 95127630 1423590006 /nfs/dbraw/zinc/59/00/06/1423590006.db2.gz UTLPVPGIIANJTC-ZCFIWIBFSA-N 0 1 182.231 -1.306 10 0 AAAEMN [NH3+]C[C@@H]1CN(Cc2nnn[n-]2)CCO1 306569748 1423595336 /nfs/dbraw/zinc/59/53/36/1423595336.db2.gz XEYNAROIGDUDRL-ZCFIWIBFSA-N 0 1 198.230 -1.641 10 0 AAAEMN C[C@@H]([NH3+])C(=O)N[C@H](C)c1nnn[n-]1 44932144 1423598723 /nfs/dbraw/zinc/59/87/23/1423598723.db2.gz NZDWBBDOTFPPLI-QWWZWVQMSA-N 0 1 184.203 -1.276 10 0 AAAEMN CC[NH2+]CC(=O)N[C@H](C)c1nnn[n-]1 44932502 1423601061 /nfs/dbraw/zinc/60/10/61/1423601061.db2.gz NHOQXCLREMMVIB-RXMQYKEDSA-N 0 1 198.230 -1.014 10 0 AAAEMN CN(C)CC[NH2+]Cc1nnn[n-]1 84442680 1423601698 /nfs/dbraw/zinc/60/16/98/1423601698.db2.gz GBDUEENPGDDPIY-UHFFFAOYSA-N 0 1 170.220 -1.149 10 0 AAAEMN C[NH+](C)CCNCc1nnn[n-]1 84442680 1423601705 /nfs/dbraw/zinc/60/17/05/1423601705.db2.gz GBDUEENPGDDPIY-UHFFFAOYSA-N 0 1 170.220 -1.149 10 0 AAAEMN NC(=O)CCNc1nn[nH]n1 95118520 1423606965 /nfs/dbraw/zinc/60/69/65/1423606965.db2.gz WJFKCNDJTSYDBE-UHFFFAOYSA-N 0 1 156.149 -1.513 10 0 AAAEMN [NH3+]C1(C(=O)Nc2nnn[n-]2)CC1 306521976 1423616589 /nfs/dbraw/zinc/61/65/89/1423616589.db2.gz LDRWLBHEOJBMKB-UHFFFAOYSA-N 0 1 168.160 -1.371 10 0 AAAEMN CCC[NH2+]CC(=O)NCc1nnn[n-]1 44932803 1423619088 /nfs/dbraw/zinc/61/90/88/1423619088.db2.gz MHVDHARNWWIBEJ-UHFFFAOYSA-N 0 1 198.230 -1.185 10 0 AAAEMN C1CO[C@@H](COCc2nnn[n-]2)C[NH2+]1 308711488 1423619276 /nfs/dbraw/zinc/61/92/76/1423619276.db2.gz YYHARXBJUAIUDO-ZCFIWIBFSA-N 0 1 199.214 -1.295 10 0 AAAEMN [NH3+]C[C@H]1CN(Cc2nnn[n-]2)CCO1 306569747 1423622004 /nfs/dbraw/zinc/62/20/04/1423622004.db2.gz XEYNAROIGDUDRL-LURJTMIESA-N 0 1 198.230 -1.641 10 0 AAAEMN C[C@H]([NH3+])CC(=O)NCc1nnn[n-]1 44932674 1423622162 /nfs/dbraw/zinc/62/21/62/1423622162.db2.gz CSSDFCUGBHRETQ-BYPYZUCNSA-N 0 1 184.203 -1.447 10 0 AAAEMN Cn1cnnc1CNc1nn[nH]n1 95336214 1423625197 /nfs/dbraw/zinc/62/51/97/1423625197.db2.gz ZWLMRGHOVYUZEK-UHFFFAOYSA-N 0 1 180.175 -1.060 10 0 AAAEMN C[NH2+][C@H](C)C(=O)N[C@H](C)c1nnn[n-]1 54076792 1423627437 /nfs/dbraw/zinc/62/74/37/1423627437.db2.gz PAMGMHIKUDYDBQ-RFZPGFLSSA-N 0 1 198.230 -1.015 10 0 AAAEMN C[C@H]1CN(Cc2nnn[n-]2)CC[NH2+]1 307187876 1423631986 /nfs/dbraw/zinc/63/19/86/1423631986.db2.gz WMZSZOFUKCMMPZ-LURJTMIESA-N 0 1 182.231 -1.007 10 0 AAAEMN C[C@@H]([NH3+])C(=O)N(C)CCc1nnn[n-]1 95202465 1423636999 /nfs/dbraw/zinc/63/69/99/1423636999.db2.gz GLRQNKBDYLOSNY-RXMQYKEDSA-N 0 1 198.230 -1.452 10 0 AAAEMN C[NH2+][C@@H](C)C(=O)NCc1nnn[n-]1 54076795 1423639940 /nfs/dbraw/zinc/63/99/40/1423639940.db2.gz CXEGNUQEKYZHBD-BYPYZUCNSA-N 0 1 184.203 -1.576 10 0 AAAEMN C[C@H](C[NH+](C)C)NC(=O)c1nn[n-]n1 130685289 1423644170 /nfs/dbraw/zinc/64/41/70/1423644170.db2.gz JXLFEVLCHRUPAN-RXMQYKEDSA-N 0 1 198.230 -1.120 10 0 AAAEMN CC[C@H]([NH3+])CC(=O)NCc1nnn[n-]1 127421702 1423645625 /nfs/dbraw/zinc/64/56/25/1423645625.db2.gz NOYXRIHRWHTYHS-YFKPBYRVSA-N 0 1 198.230 -1.057 10 0 AAAEMN C[C@H]([NH3+])C(=O)N(C)CCc1nnn[n-]1 95202464 1423646457 /nfs/dbraw/zinc/64/64/57/1423646457.db2.gz GLRQNKBDYLOSNY-YFKPBYRVSA-N 0 1 198.230 -1.452 10 0 AAAEMN CN(C(=O)c1nn[n-]n1)C1CC([NH3+])C1 307235193 1423647106 /nfs/dbraw/zinc/64/71/06/1423647106.db2.gz FPNOQDOIIFGUMU-UHFFFAOYSA-N 0 1 196.214 -1.239 10 0 AAAEMN C1CNC(NCc2nn[n-]n2)=[NH+]C1 306900607 1423656576 /nfs/dbraw/zinc/65/65/76/1423656576.db2.gz FKOGICRMPOMVMM-UHFFFAOYSA-N 0 1 181.203 -1.361 10 0 AAAEMN [NH3+]C[C@H]1CCN(C(=O)c2nn[n-]n2)C1 87440552 1423656837 /nfs/dbraw/zinc/65/68/37/1423656837.db2.gz NJGQOQBOKYZZHK-RXMQYKEDSA-N 0 1 196.214 -1.380 10 0 AAAEMN C[C@@]1(NC(=O)c2nn[n-]n2)CC[NH2+]C1 230731880 1423662631 /nfs/dbraw/zinc/66/26/31/1423662631.db2.gz KBEJNCGPJMUVFD-SSDOTTSWSA-N 0 1 196.214 -1.319 10 0 AAAEMN C[C@@H]1CN(C(=O)c2nn[n-]n2)CC[NH2+]1 87440794 1423668093 /nfs/dbraw/zinc/66/80/93/1423668093.db2.gz NOWNJTSCLAMYBL-RXMQYKEDSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[C@H]([NH3+])c1cn(Cc2nn[n-]n2)nn1 307022766 1423675708 /nfs/dbraw/zinc/67/57/08/1423675708.db2.gz HHPDOUMUGBVMOB-BYPYZUCNSA-N 0 1 194.202 -1.141 10 0 AAAEMN C1CN(CCc2nnn[n-]2)CC[NH2+]1 42191873 1423683621 /nfs/dbraw/zinc/68/36/21/1423683621.db2.gz ISTFZEXOPSALSR-UHFFFAOYSA-N 0 1 182.231 -1.353 10 0 AAAEMN [NH3+]CC=CC(=O)NCCc1nnn[n-]1 308488737 1423685005 /nfs/dbraw/zinc/68/50/05/1423685005.db2.gz PMRYYYOHJQRUSZ-OWOJBTEDSA-N 0 1 196.214 -1.627 10 0 AAAEMN C[NH+](C)CCNC(=O)c1nn[n-]n1 87441270 1423689196 /nfs/dbraw/zinc/68/91/96/1423689196.db2.gz QWULZZQQTRGYDP-UHFFFAOYSA-N 0 1 184.203 -1.509 10 0 AAAEMN CN1CC[N@@H+](C)[C@@H](Cc2nnn[n-]2)C1 228087205 1423690260 /nfs/dbraw/zinc/69/02/60/1423690260.db2.gz KBDIICBQMAKYQM-ZETCQYMHSA-N 0 1 196.258 -1.012 10 0 AAAEMN CN1CC[N@H+](C)C[C@@H]1Cc1nnn[n-]1 228087205 1423690266 /nfs/dbraw/zinc/69/02/66/1423690266.db2.gz KBDIICBQMAKYQM-ZETCQYMHSA-N 0 1 196.258 -1.012 10 0 AAAEMN O=C1CC[C@H](CNc2nn[nH]n2)N1 95118819 1423692101 /nfs/dbraw/zinc/69/21/01/1423692101.db2.gz MOSPQTBGRZWRIJ-SCSAIBSYSA-N 0 1 182.187 -1.110 10 0 AAAEMN C[C@H](CNC(=O)CC[NH3+])c1nnn[n-]1 95226914 1423701168 /nfs/dbraw/zinc/70/11/68/1423701168.db2.gz QDYUEOAINPCCGN-RXMQYKEDSA-N 0 1 198.230 -1.232 10 0 AAAEMN [NH3+]CCCNC(=O)c1nn[n-]n1 87440555 1423701367 /nfs/dbraw/zinc/70/13/67/1423701367.db2.gz NTODXZMHJVNHTF-UHFFFAOYSA-N 0 1 170.176 -1.722 10 0 AAAEMN Cn1cc(CNc2nn[nH]n2)nn1 307732982 1423703968 /nfs/dbraw/zinc/70/39/68/1423703968.db2.gz QWWGOTZXWQMSOA-UHFFFAOYSA-N 0 1 180.175 -1.060 10 0 AAAEMN C[C@H]([NH3+])[C@@H](C)C(=O)NCc1nnn[n-]1 165398021 1423721309 /nfs/dbraw/zinc/72/13/09/1423721309.db2.gz BJRRXLLHWJKVDB-UHNVWZDZSA-N 0 1 198.230 -1.201 10 0 AAAEMN [NH3+]CCNC(=O)c1nn[n-]n1 87440497 1423722413 /nfs/dbraw/zinc/72/24/13/1423722413.db2.gz UBVABMNFGXFSJA-UHFFFAOYSA-N 0 1 156.149 -2.112 10 0 AAAEMN C[C@@H](C(=O)Nc1nnn[n-]1)C1C[NH2+]C1 306801798 1423724091 /nfs/dbraw/zinc/72/40/91/1423724091.db2.gz RXEQQYDYHUQFRX-SCSAIBSYSA-N 0 1 196.214 -1.006 10 0 AAAEMN C1[NH2+]C[C@@H]2CN(Cc3nnn[n-]3)C[C@@H]12 307627477 1423729649 /nfs/dbraw/zinc/72/96/49/1423729649.db2.gz JEVPMBQEAWQCAL-RNFRBKRXSA-N 0 1 194.242 -1.149 10 0 AAAEMN C[C@H](CNC(N)=[NH2+])c1nn[n-]n1 307635860 1423729788 /nfs/dbraw/zinc/72/97/88/1423729788.db2.gz SNSHOAAMNPSPDE-GSVOUGTGSA-N 0 1 169.192 -1.214 10 0 AAAEMN C[C@@H](CNC(=O)CC[NH3+])c1nnn[n-]1 95226913 1423735414 /nfs/dbraw/zinc/73/54/14/1423735414.db2.gz QDYUEOAINPCCGN-YFKPBYRVSA-N 0 1 198.230 -1.232 10 0 AAAEMN NN(CCC[NH3+])c1nn[n-]n1 142292405 1423737742 /nfs/dbraw/zinc/73/77/42/1423737742.db2.gz ICJLZBUAFQCUQB-UHFFFAOYSA-N 0 1 157.181 -1.771 10 0 AAAEMN C[N@H+](CCO)Cc1nnn[n-]1 95314599 1423738126 /nfs/dbraw/zinc/73/81/26/1423738126.db2.gz LAKSPBLGSKXSDO-UHFFFAOYSA-N 0 1 157.177 -1.376 10 0 AAAEMN C[N@@H+](CCO)Cc1nnn[n-]1 95314599 1423738127 /nfs/dbraw/zinc/73/81/27/1423738127.db2.gz LAKSPBLGSKXSDO-UHFFFAOYSA-N 0 1 157.177 -1.376 10 0 AAAEMN CC(C)([NH3+])C(=O)NCCc1nnn[n-]1 95115168 1423747262 /nfs/dbraw/zinc/74/72/62/1423747262.db2.gz IWRIOMYXDBNPQK-UHFFFAOYSA-N 0 1 198.230 -1.404 10 0 AAAEMN C[C@H]([NH3+])[C@H](C)NC(=O)c1nn[n-]n1 307331948 1423750778 /nfs/dbraw/zinc/75/07/78/1423750778.db2.gz ZWNNFAYXFLPWQU-IMJSIDKUSA-N 0 1 184.203 -1.335 10 0 AAAEMN C[C@@H](NC(=O)C1([NH3+])CC1)c1nnn[n-]1 83835680 1423752122 /nfs/dbraw/zinc/75/21/22/1423752122.db2.gz MHVSUKWXYVRGSA-SCSAIBSYSA-N 0 1 196.214 -1.132 10 0 AAAEMN [NH3+][C@@H]1CCC[C@@H]1NC(=O)c1nn[n-]n1 87440610 1423757396 /nfs/dbraw/zinc/75/73/96/1423757396.db2.gz UPBJQUKRQHSXLC-UHNVWZDZSA-N 0 1 196.214 -1.191 10 0 AAAEMN C[C@H]1C[NH+]=C(NCc2nn[n-]n2)N1 306370685 1423757926 /nfs/dbraw/zinc/75/79/26/1423757926.db2.gz NKDAZGAOBXVSMS-BYPYZUCNSA-N 0 1 181.203 -1.363 10 0 AAAEMN C[NH2+]CC(=O)NCc1nnn[n-]1 44932636 1423759528 /nfs/dbraw/zinc/75/95/28/1423759528.db2.gz OBJMETPNOAYKPM-UHFFFAOYSA-N 0 1 170.176 -1.965 10 0 AAAEMN CN(C)C(=O)C1CN(CCO)C1 1235765922 764606358 /nfs/dbraw/zinc/60/63/58/764606358.db2.gz YDVJUBRZQSPPGX-UHFFFAOYSA-N 0 1 172.228 -1.001 10 0 AAAEMN C[C@@H]1CN(Cc2nnn[n-]2)C[C@H]1[NH3+] 306512028 1423761979 /nfs/dbraw/zinc/76/19/79/1423761979.db2.gz OPAIMVDVVGFVNB-PHDIDXHHSA-N 0 1 182.231 -1.021 10 0 AAAEMN C[NH2+]C[C@@H](C)C(=O)NCc1nnn[n-]1 86068462 1423769414 /nfs/dbraw/zinc/76/94/14/1423769414.db2.gz GHXQFVQMQDGPKC-RXMQYKEDSA-N 0 1 198.230 -1.329 10 0 AAAEMN C1[NH2+]C[C@@H]2CN(Cc3nnn[n-]3)C[C@H]12 306750549 1423765325 /nfs/dbraw/zinc/76/53/25/1423765325.db2.gz JEVPMBQEAWQCAL-KNVOCYPGSA-N 0 1 194.242 -1.149 10 0 AAAEMN C[NH2+][C@@H](C)C(=O)NCCc1nnn[n-]1 95194818 1423773517 /nfs/dbraw/zinc/77/35/17/1423773517.db2.gz ZTXNANROWIPROK-YFKPBYRVSA-N 0 1 198.230 -1.534 10 0 AAAEMN CNC(=O)CNc1nn[nH]n1 95296246 1423773647 /nfs/dbraw/zinc/77/36/47/1423773647.db2.gz OJLVHGASRRDTKN-UHFFFAOYSA-N 0 1 156.149 -1.642 10 0 AAAEMN C[NH2+][C@H]1CCN(C(=O)c2nn[n-]n2)C1 150103027 1423776661 /nfs/dbraw/zinc/77/66/61/1423776661.db2.gz IVFOLGNKPRYHJX-YFKPBYRVSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[C@H](NC(=O)C[NH3+])c1nnn[n-]1 44932077 1423777641 /nfs/dbraw/zinc/77/76/41/1423777641.db2.gz QWBOOYHIVZOLCD-VKHMYHEASA-N 0 1 170.176 -1.664 10 0 AAAEMN CN1CC[C@@H](N(C)c2nn[nH]n2)C1=O 690252825 1423781219 /nfs/dbraw/zinc/78/12/19/1423781219.db2.gz SABYKLBEOWTYRM-RXMQYKEDSA-N 0 1 196.214 -1.133 10 0 AAAEMN CC[NH2+]CC(=O)N[C@@H](C)c1nnn[n-]1 44932500 1423782398 /nfs/dbraw/zinc/78/23/98/1423782398.db2.gz NHOQXCLREMMVIB-YFKPBYRVSA-N 0 1 198.230 -1.014 10 0 AAAEMN O=C1NCCC[C@@H]1Nc1nn[nH]n1 95118850 1423783059 /nfs/dbraw/zinc/78/30/59/1423783059.db2.gz UEBSYDAAMQSZQH-BYPYZUCNSA-N 0 1 182.187 -1.110 10 0 AAAEMN C[C@H](CNC1=[NH+]CCN1)c1nn[n-]n1 307251565 1423785462 /nfs/dbraw/zinc/78/54/62/1423785462.db2.gz OHEKTBQDCLKVNI-RXMQYKEDSA-N 0 1 195.230 -1.148 10 0 AAAEMN CO[C@H](C[NH3+])c1nn[n-]n1 307463397 1423786440 /nfs/dbraw/zinc/78/64/40/1423786440.db2.gz GTOBAJAJOOSPGH-GSVOUGTGSA-N 0 1 143.150 -1.154 10 0 AAAEMN [NH3+][C@H]1CCC[C@@H]1NC(=O)c1nn[n-]n1 87440607 1423787185 /nfs/dbraw/zinc/78/71/85/1423787185.db2.gz UPBJQUKRQHSXLC-WHFBIAKZSA-N 0 1 196.214 -1.191 10 0 AAAEMN [NH3+][C@H]1CC[C@@H](NC(=O)c2nn[n-]n2)C1 306556121 1423792096 /nfs/dbraw/zinc/79/20/96/1423792096.db2.gz MKOFNCZDMPBGFJ-CRCLSJGQSA-N 0 1 196.214 -1.191 10 0 AAAEMN [NH3+][C@@H]1C[C@H]1C(=O)NCc1nnn[n-]1 50465447 1423793529 /nfs/dbraw/zinc/79/35/29/1423793529.db2.gz ZMHJWOJXXVUKGH-QWWZWVQMSA-N 0 1 182.187 -1.837 10 0 AAAEMN [NH3+]C[C@@H]1CCN(C(=O)c2nn[n-]n2)C1 87440550 1423797555 /nfs/dbraw/zinc/79/75/55/1423797555.db2.gz NJGQOQBOKYZZHK-YFKPBYRVSA-N 0 1 196.214 -1.380 10 0 AAAEMN C1C[NH2+]CCN(Cc2nnn[n-]2)C1 42191867 1423800034 /nfs/dbraw/zinc/80/00/34/1423800034.db2.gz GWXVHERHFIJARD-UHFFFAOYSA-N 0 1 182.231 -1.005 10 0 AAAEMN C[C@H]([NH3+])CN(C)Cc1nnn[n-]1 308027666 1423802706 /nfs/dbraw/zinc/80/27/06/1423802706.db2.gz HVMIMAJHHCAVGW-YFKPBYRVSA-N 0 1 170.220 -1.021 10 0 AAAEMN C1CO[C@H](COCc2nnn[n-]2)C[NH2+]1 308711487 1423817912 /nfs/dbraw/zinc/81/79/12/1423817912.db2.gz YYHARXBJUAIUDO-LURJTMIESA-N 0 1 199.214 -1.295 10 0 AAAEMN C[C@H]([NH3+])[C@@H](C)NC(=O)c1nn[n-]n1 307331949 1423832016 /nfs/dbraw/zinc/83/20/16/1423832016.db2.gz ZWNNFAYXFLPWQU-IUYQGCFVSA-N 0 1 184.203 -1.335 10 0 AAAEMN NC(=O)C1CN(Cc2nnc[nH]2)C1 1237609178 764700395 /nfs/dbraw/zinc/70/03/95/764700395.db2.gz VDHGWCNGCHIBRC-UHFFFAOYSA-N 0 1 181.199 -1.278 10 0 AAAEMN C1[NH2+]C[C@H]2CN(Cc3nnn[n-]3)C[C@H]12 307627476 1423842054 /nfs/dbraw/zinc/84/20/54/1423842054.db2.gz JEVPMBQEAWQCAL-BQBZGAKWSA-N 0 1 194.242 -1.149 10 0 AAAEMN OC[C@@H](O)CNc1nn[nH]n1 95118431 1423848352 /nfs/dbraw/zinc/84/83/52/1423848352.db2.gz RURSMNDGKICIJK-VKHMYHEASA-N 0 1 159.149 -2.035 10 0 AAAEMN C[N@@H+](CCO)CCc1nnn[n-]1 95314235 1423852014 /nfs/dbraw/zinc/85/20/14/1423852014.db2.gz NVXRWQMQIAANMD-UHFFFAOYSA-N 0 1 171.204 -1.334 10 0 AAAEMN O=C1CC[C@@H](CNc2nn[nH]n2)N1 95118818 1423855264 /nfs/dbraw/zinc/85/52/64/1423855264.db2.gz MOSPQTBGRZWRIJ-BYPYZUCNSA-N 0 1 182.187 -1.110 10 0 AAAEMN O=C(NCC1(O)C[NH2+]C1)c1nn[n-]n1 300717872 1423857870 /nfs/dbraw/zinc/85/78/70/1423857870.db2.gz YQRXUSRZKOGIQH-UHFFFAOYSA-N 0 1 198.186 -2.736 10 0 AAAEMN C[C@@H]([NH3+])C(=O)NCCc1nnn[n-]1 95202951 1423865657 /nfs/dbraw/zinc/86/56/57/1423865657.db2.gz GGUJSWDJBJASLH-SCSAIBSYSA-N 0 1 184.203 -1.794 10 0 AAAEMN C[C@@H]1[C@H]([NH3+])CCN1C(=O)c1nn[n-]n1 307318559 1423868775 /nfs/dbraw/zinc/86/87/75/1423868775.db2.gz QQXCRKSDRZARBF-RFZPGFLSSA-N 0 1 196.214 -1.239 10 0 AAAEMN C[C@H](C[NH3+])C(=O)NCCc1nnn[n-]1 95229061 1423872095 /nfs/dbraw/zinc/87/20/95/1423872095.db2.gz FDUDRWGTZLNNDY-RXMQYKEDSA-N 0 1 198.230 -1.547 10 0 AAAEMN O=C(N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)c1nn[n-]n1 250655855 1423875663 /nfs/dbraw/zinc/87/56/63/1423875663.db2.gz NXVOARIGLRNWCH-SCDXWVJYSA-N 0 1 194.198 -1.853 10 0 AAAEMN [NH3+]C1([C@@H](O)c2nn[n-]n2)CC1 223686192 1423878413 /nfs/dbraw/zinc/87/84/13/1423878413.db2.gz DAYBNKZOXGTLJN-VKHMYHEASA-N 0 1 155.161 -1.276 10 0 AAAEMN [NH3+][C@@H]1CCN(Cc2nnn[n-]2)C1 95126792 1423878558 /nfs/dbraw/zinc/87/85/58/1423878558.db2.gz UMBNAVOQJJVHRU-RXMQYKEDSA-N 0 1 168.204 -1.267 10 0 AAAEMN [NH3+]CCOCc1nnn[n-]1 95118544 1423879978 /nfs/dbraw/zinc/87/99/78/1423879978.db2.gz YJLHZHZOHKOVJU-UHFFFAOYSA-N 0 1 143.150 -1.325 10 0 AAAEMN C[C@@H](NC1C[NH2+]C1)c1nnn[n-]1 84418635 1423896373 /nfs/dbraw/zinc/89/63/73/1423896373.db2.gz ZKFUWXWQEDLFDP-SCSAIBSYSA-N 0 1 168.204 -1.178 10 0 AAAEMN [NH3+]CC=CCNC(=O)c1nn[n-]n1 308115199 1423901143 /nfs/dbraw/zinc/90/11/43/1423901143.db2.gz QFCRAOLEUPUAIE-UPHRSURJSA-N 0 1 182.187 -1.556 10 0 AAAEMN [NH3+]C[C@@H]1CCCN1C(=O)c1nn[n-]n1 168855953 1423905700 /nfs/dbraw/zinc/90/57/00/1423905700.db2.gz YMTRAWZOYIEDLS-YFKPBYRVSA-N 0 1 196.214 -1.237 10 0 AAAEMN CN(C(=O)c1nn[n-]n1)[C@@H]1CC[NH2+]C1 87440636 1423906972 /nfs/dbraw/zinc/90/69/72/1423906972.db2.gz MIJJHJPGBSLMKM-RXMQYKEDSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[C@@H](O)CNc1nn[nH]n1 95226548 1423910934 /nfs/dbraw/zinc/91/09/34/1423910934.db2.gz NQXNZXKOAZDXQM-GSVOUGTGSA-N 0 1 143.150 -1.008 10 0 AAAEMN [NH3+][C@@H]1C[C@@H]1C(=O)NCc1nnn[n-]1 50465444 1423911322 /nfs/dbraw/zinc/91/13/22/1423911322.db2.gz ZMHJWOJXXVUKGH-IUYQGCFVSA-N 0 1 182.187 -1.837 10 0 AAAEMN OCCOCCNc1nn[nH]n1 95118549 1423912391 /nfs/dbraw/zinc/91/23/91/1423912391.db2.gz KSURVTZBBBJBOG-UHFFFAOYSA-N 0 1 173.176 -1.380 10 0 AAAEMN CCN(Cc1nnn[n-]1)C(=O)[C@@H](C)[NH3+] 706945954 1423916008 /nfs/dbraw/zinc/91/60/08/1423916008.db2.gz ZEEAUZUGENXJTF-RXMQYKEDSA-N 0 1 198.230 -1.105 10 0 AAAEMN C[C@H]1[C@@H]([NH3+])CCN1C(=O)c1nn[n-]n1 307318561 1423917325 /nfs/dbraw/zinc/91/73/25/1423917325.db2.gz QQXCRKSDRZARBF-WHFBIAKZSA-N 0 1 196.214 -1.239 10 0 AAAEMN C[C@H](NCC[NH3+])c1nnn[n-]1 95139815 1423927578 /nfs/dbraw/zinc/92/75/78/1423927578.db2.gz UYBDBAOWXAPNKZ-BYPYZUCNSA-N 0 1 156.193 -1.191 10 0 AAAEMN CN(Cc1nnn[n-]1)[C@@H]1CC[NH2+]C1 95293893 1423933621 /nfs/dbraw/zinc/93/36/21/1423933621.db2.gz KXQSVMUXDASSMU-ZCFIWIBFSA-N 0 1 182.231 -1.007 10 0 AAAEMN COC(C[NH2+]Cc1nnn[n-]1)OC 84711511 1423936705 /nfs/dbraw/zinc/93/67/05/1423936705.db2.gz ALXDFYJTPYMHPB-UHFFFAOYSA-N 0 1 187.203 -1.092 10 0 AAAEMN C#CC[C@@H]([NH3+])C(=O)Nc1nnn[n-]1 147796818 1423939824 /nfs/dbraw/zinc/93/98/24/1423939824.db2.gz LGCPAJGKHLNFJB-SCSAIBSYSA-N 0 1 180.171 -1.511 10 0 AAAEMN C[C@]1(NC(=O)c2nn[n-]n2)CC[NH2+]C1 230731882 1423941893 /nfs/dbraw/zinc/94/18/93/1423941893.db2.gz KBEJNCGPJMUVFD-ZETCQYMHSA-N 0 1 196.214 -1.319 10 0 AAAEMN [NH3+]CCC(=O)NCc1nnn[n-]1 44931202 1423946120 /nfs/dbraw/zinc/94/61/20/1423946120.db2.gz WZRPVPVVWXXFFS-UHFFFAOYSA-N 0 1 170.176 -1.835 10 0 AAAEMN C[C@H](NC(=O)C1([NH3+])CC1)c1nnn[n-]1 83835678 1423947116 /nfs/dbraw/zinc/94/71/16/1423947116.db2.gz MHVSUKWXYVRGSA-BYPYZUCNSA-N 0 1 196.214 -1.132 10 0 AAAEMN CC[C@@H]([NH3+])C(=O)NCCc1nnn[n-]1 95273514 1423947932 /nfs/dbraw/zinc/94/79/32/1423947932.db2.gz QWIOLMVXTDLCCK-RXMQYKEDSA-N 0 1 198.230 -1.404 10 0 AAAEMN C[C@H]([NH3+])C(=O)NC(C)(C)c1nnn[n-]1 307516264 1423948989 /nfs/dbraw/zinc/94/89/89/1423948989.db2.gz GDNQMQGORNKQIA-BYPYZUCNSA-N 0 1 198.230 -1.102 10 0 AAAEMN O[C@H]1C[NH2+]CCN(Cc2nnn[n-]2)C1 306633464 1423949501 /nfs/dbraw/zinc/94/95/01/1423949501.db2.gz RJCVWNJZXNSZOD-LURJTMIESA-N 0 1 198.230 -2.034 10 0 AAAEMN [NH3+][C@H]1CCC[C@H]1NC(=O)c1nn[n-]n1 87440603 1423953157 /nfs/dbraw/zinc/95/31/57/1423953157.db2.gz UPBJQUKRQHSXLC-CRCLSJGQSA-N 0 1 196.214 -1.191 10 0 AAAEMN C[C@@H](C[NH+](C)C)NC(=O)c1nn[n-]n1 130685089 1423959853 /nfs/dbraw/zinc/95/98/53/1423959853.db2.gz JXLFEVLCHRUPAN-YFKPBYRVSA-N 0 1 198.230 -1.120 10 0 AAAEMN C[C@H]1C[NH2+]CC[C@@]1(N)c1nn[n-]n1 229565245 1423964618 /nfs/dbraw/zinc/96/46/18/1423964618.db2.gz LGLQTYZZXFRVEI-FSPLSTOPSA-N 0 1 182.231 -1.017 10 0 AAAEMN C[C@@H](NC(=O)C1C[NH2+]C1)c1nnn[n-]1 84411469 1423966312 /nfs/dbraw/zinc/96/63/12/1423966312.db2.gz MDQZUELGSBIVEQ-SCSAIBSYSA-N 0 1 196.214 -1.404 10 0 AAAEMN O=C(Nc1nnn[n-]1)[C@H]1CC12C[NH2+]C2 306540568 1423968141 /nfs/dbraw/zinc/96/81/41/1423968141.db2.gz OYTKLGQNEJUSDJ-SCSAIBSYSA-N 0 1 194.198 -1.252 10 0 AAAEMN [NH3+]C1CC(NCc2nnn[n-]2)C1 87651822 1423968450 /nfs/dbraw/zinc/96/84/50/1423968450.db2.gz WBGGICXRXSDVHV-UHFFFAOYSA-N 0 1 168.204 -1.221 10 0 AAAEMN [NH3+][C@H]1CCCN(C(=O)c2nn[n-]n2)C1 87440514 1423970636 /nfs/dbraw/zinc/97/06/36/1423970636.db2.gz INHZLBDQELVKIG-YFKPBYRVSA-N 0 1 196.214 -1.237 10 0 AAAEMN CC[C@@H](C[NH3+])C(=O)NCc1nnn[n-]1 44931209 1423972876 /nfs/dbraw/zinc/97/28/76/1423972876.db2.gz ILCUMSKKGXMCKT-YFKPBYRVSA-N 0 1 198.230 -1.199 10 0 AAAEMN O=C(NC1CC[NH2+]CC1)c1nn[n-]n1 87440493 1423976708 /nfs/dbraw/zinc/97/67/08/1423976708.db2.gz WUCKVLNWGNOMRM-UHFFFAOYSA-N 0 1 196.214 -1.319 10 0 AAAEMN C[C@@H](C[NH3+])C(=O)N[C@@H](C)c1nnn[n-]1 44931196 1423983675 /nfs/dbraw/zinc/98/36/75/1423983675.db2.gz MUVZVNITHCNXKJ-WHFBIAKZSA-N 0 1 198.230 -1.028 10 0 AAAEMN C[C@H]([NH3+])CC(=O)NCCc1nnn[n-]1 95241289 1423998703 /nfs/dbraw/zinc/99/87/03/1423998703.db2.gz IALNHDHISRZYSJ-YFKPBYRVSA-N 0 1 198.230 -1.404 10 0 AAAEMN [NH3+]CCCNCc1nnn[n-]1 95120615 1423991818 /nfs/dbraw/zinc/99/18/18/1423991818.db2.gz XBJWNTLKXOXQCA-UHFFFAOYSA-N 0 1 156.193 -1.362 10 0 AAAEMN C[C@@H](C[NH3+])NCc1nnn[n-]1 235140806 1423992213 /nfs/dbraw/zinc/99/22/13/1423992213.db2.gz UZJGCCZQEZADRG-BYPYZUCNSA-N 0 1 156.193 -1.364 10 0 AAAEMN C[C@H](C(=O)Nc1nnn[n-]1)C1C[NH2+]C1 306801797 1423993109 /nfs/dbraw/zinc/99/31/09/1423993109.db2.gz RXEQQYDYHUQFRX-BYPYZUCNSA-N 0 1 196.214 -1.006 10 0 AAAEMN CC(C)([NH3+])CC(=O)NCc1nnn[n-]1 82772409 1423998787 /nfs/dbraw/zinc/99/87/87/1423998787.db2.gz YZZGAHXNSNRHLG-UHFFFAOYSA-N 0 1 198.230 -1.057 10 0 AAAEMN C[C@H](O)CNc1nn[nH]n1 95226547 1424007780 /nfs/dbraw/zinc/00/77/80/1424007780.db2.gz NQXNZXKOAZDXQM-VKHMYHEASA-N 0 1 143.150 -1.008 10 0 AAAEMN C[C@@H]([NH3+])C(=O)NCc1nnn[n-]1 44932568 1424013527 /nfs/dbraw/zinc/01/35/27/1424013527.db2.gz VINNINOWTCSVTH-GSVOUGTGSA-N 0 1 170.176 -1.837 10 0 AAAEMN [NH3+]CC(=O)NCCc1nnn[n-]1 95120500 1424014740 /nfs/dbraw/zinc/01/47/40/1424014740.db2.gz BYRDGXGICZTJPX-UHFFFAOYSA-N 0 1 170.176 -2.183 10 0 AAAEMN O[C@@H]1CC[NH2+]C[C@@H]1c1nn[n-]n1 84248089 1424023521 /nfs/dbraw/zinc/02/35/21/1424023521.db2.gz FOKGNQPKXOTWHY-CRCLSJGQSA-N 0 1 169.188 -1.363 10 0 AAAEMN C[C@H]([NH3+])C(=O)NCCCc1nnn[n-]1 95194828 1424030003 /nfs/dbraw/zinc/03/00/03/1424030003.db2.gz FUPSMUQBENCAQA-YFKPBYRVSA-N 0 1 198.230 -1.404 10 0 AAAEMN O=C(Nc1nnn[n-]1)[C@H]1CC[NH2+]C1 306557022 1424030425 /nfs/dbraw/zinc/03/04/25/1424030425.db2.gz NFJCPDMRQZDZHM-BYPYZUCNSA-N 0 1 182.187 -1.252 10 0 AAAEMN C[C@H]1[C@H]([NH3+])CCN1C(=O)c1nn[n-]n1 307318558 1424031714 /nfs/dbraw/zinc/03/17/14/1424031714.db2.gz QQXCRKSDRZARBF-CRCLSJGQSA-N 0 1 196.214 -1.239 10 0 AAAEMN O=C(Nc1nnn[n-]1)[C@H]1C[NH2+]CCO1 307198160 1424033480 /nfs/dbraw/zinc/03/34/80/1424033480.db2.gz XKCVMXJQTXORMN-SCSAIBSYSA-N 0 1 198.186 -1.873 10 0 AAAEMN C1C[NH+]=C(NCc2nn[n-]n2)N1 123220366 1424034810 /nfs/dbraw/zinc/03/48/10/1424034810.db2.gz JDSFSLYNYVQBOY-UHFFFAOYSA-N 0 1 167.176 -1.752 10 0 AAAEMN C[C@@H](NC(=O)CC[NH3+])c1nnn[n-]1 44931167 1424041151 /nfs/dbraw/zinc/04/11/51/1424041151.db2.gz MTPRYMGRNPZIBY-SCSAIBSYSA-N 0 1 184.203 -1.274 10 0 AAAEMN C[C@@H]1[C@@H]([NH3+])CCN1C(=O)c1nn[n-]n1 307318560 1424041253 /nfs/dbraw/zinc/04/12/53/1424041253.db2.gz QQXCRKSDRZARBF-UHNVWZDZSA-N 0 1 196.214 -1.239 10 0 AAAEMN NC(=O)C[C@@H]([NH3+])C(=O)Nc1nn[n-]n1 306869956 1424047362 /nfs/dbraw/zinc/04/73/62/1424047362.db2.gz UMKHDUXASQWODE-UWTATZPHSA-N 0 1 199.174 -2.659 10 0 AAAEMN NC(=O)C[C@@H]([NH3+])C(=O)Nc1nnn[n-]1 306869956 1424047370 /nfs/dbraw/zinc/04/73/70/1424047370.db2.gz UMKHDUXASQWODE-UWTATZPHSA-N 0 1 199.174 -2.659 10 0 AAAEMN C[C@H](NC(=O)[C@H](C)C[NH3+])c1nnn[n-]1 44931197 1424048169 /nfs/dbraw/zinc/04/81/69/1424048169.db2.gz MUVZVNITHCNXKJ-UHNVWZDZSA-N 0 1 198.230 -1.028 10 0 AAAEMN [NH3+][C@@H]1CC[C@H](NC(=O)c2nn[n-]n2)C1 306556125 1424056337 /nfs/dbraw/zinc/05/63/37/1424056337.db2.gz MKOFNCZDMPBGFJ-UHNVWZDZSA-N 0 1 196.214 -1.191 10 0 AAAEMN CO[C@H]1CN(c2nn[nH]n2)C[C@H]1O 720438664 1424056939 /nfs/dbraw/zinc/05/69/39/1424056939.db2.gz HWZRHKAYPIRWHB-UHNVWZDZSA-N 0 1 185.187 -1.604 10 0 AAAEMN CC[NH2+]CCC(=O)NCc1nnn[n-]1 61299251 1424062734 /nfs/dbraw/zinc/06/27/34/1424062734.db2.gz MKOFUZMHSGVMDB-UHFFFAOYSA-N 0 1 198.230 -1.185 10 0 AAAEMN [NH3+]C[C@@H](NC(=O)c1nn[n-]n1)C1CC1 87440774 1424065237 /nfs/dbraw/zinc/06/52/37/1424065237.db2.gz KCPMOGAEDPXVLG-RXMQYKEDSA-N 0 1 196.214 -1.333 10 0 AAAEMN C[C@@H]1C[NH+]=C(NCc2nn[n-]n2)N1 306370686 1424067908 /nfs/dbraw/zinc/06/79/08/1424067908.db2.gz NKDAZGAOBXVSMS-SCSAIBSYSA-N 0 1 181.203 -1.363 10 0 AAAEMN CN(CC[NH3+])Cc1nnn[n-]1 95294578 1424071648 /nfs/dbraw/zinc/07/16/48/1424071648.db2.gz SVCDGKBTSPDDAE-UHFFFAOYSA-N 0 1 156.193 -1.410 10 0 AAAEMN C[C@@H](CC[NH3+])C(=O)NCc1nnn[n-]1 87636185 1424073490 /nfs/dbraw/zinc/07/34/90/1424073490.db2.gz ZWWPIOULWRQUJJ-YFKPBYRVSA-N 0 1 198.230 -1.199 10 0 AAAEMN C[C@@H]1CN(Cc2nnn[n-]2)C[C@@H]1[NH3+] 306512029 1424074346 /nfs/dbraw/zinc/07/43/46/1424074346.db2.gz OPAIMVDVVGFVNB-RITPCOANSA-N 0 1 182.231 -1.021 10 0 AAAEMN [NH3+]CC=CCNC(=O)c1nn[n-]n1 164489061 1424076330 /nfs/dbraw/zinc/07/63/30/1424076330.db2.gz QFCRAOLEUPUAIE-OWOJBTEDSA-N 0 1 182.187 -1.556 10 0 AAAEMN [NH3+][C@H]1C[C@H]1NC(=O)c1nn[n-]n1 87440455 1424076924 /nfs/dbraw/zinc/07/69/24/1424076924.db2.gz AFBQBUPFMBXJJJ-STHAYSLISA-N 0 1 168.160 -1.971 10 0 AAAEMN CO[C@@H]1C[C@@H](CO)N(c2nn[nH]n2)C1 693705363 1424077362 /nfs/dbraw/zinc/07/73/62/1424077362.db2.gz ZQZVPBROUUVXNY-NTSWFWBYSA-N 0 1 199.214 -1.214 10 0 AAAEMN C[C@@H](Nc1nn[nH]n1)C(N)=O 95194471 1424078632 /nfs/dbraw/zinc/07/86/32/1424078632.db2.gz AQOZYRRLEBJFLF-UWTATZPHSA-N 0 1 156.149 -1.515 10 0 AAAEMN [NH3+]CCNCc1nnn[n-]1 73165980 1424080101 /nfs/dbraw/zinc/08/01/01/1424080101.db2.gz SNBRBFHTUMWDGP-UHFFFAOYSA-N 0 1 142.166 -1.752 10 0 AAAEMN NC(=O)C[C@H]([NH3+])C(=O)Nc1nn[n-]n1 306869955 1424086152 /nfs/dbraw/zinc/08/61/52/1424086152.db2.gz UMKHDUXASQWODE-REOHCLBHSA-N 0 1 199.174 -2.659 10 0 AAAEMN NC(=O)C[C@H]([NH3+])C(=O)Nc1nnn[n-]1 306869955 1424086158 /nfs/dbraw/zinc/08/61/58/1424086158.db2.gz UMKHDUXASQWODE-REOHCLBHSA-N 0 1 199.174 -2.659 10 0 AAAEMN C[C@H](CNC(=O)C[NH3+])c1nnn[n-]1 95226946 1424093744 /nfs/dbraw/zinc/09/37/44/1424093744.db2.gz YELAHCXLLOMGSF-SCSAIBSYSA-N 0 1 184.203 -1.622 10 0 AAAEMN C[N@H+]1CCN[C@H](c2nnn[n-]2)C1 95189096 1424106315 /nfs/dbraw/zinc/10/63/15/1424106315.db2.gz SMPXLIJUUIZIEN-YFKPBYRVSA-N 0 1 168.204 -1.224 10 0 AAAEMN CN1CC[NH2+][C@H](c2nnn[n-]2)C1 95189096 1424106319 /nfs/dbraw/zinc/10/63/19/1424106319.db2.gz SMPXLIJUUIZIEN-YFKPBYRVSA-N 0 1 168.204 -1.224 10 0 AAAEMN C[C@@H]([NH3+])CC(=O)NCCc1nnn[n-]1 95241290 1424111960 /nfs/dbraw/zinc/11/19/60/1424111960.db2.gz IALNHDHISRZYSJ-RXMQYKEDSA-N 0 1 198.230 -1.404 10 0 AAAEMN C[NH2+][C@@H](C)C(=O)N[C@H](C)c1nnn[n-]1 54076794 1424113102 /nfs/dbraw/zinc/11/31/02/1424113102.db2.gz PAMGMHIKUDYDBQ-UHNVWZDZSA-N 0 1 198.230 -1.015 10 0 AAAEMN [NH3+]CC(=O)Nc1nnn[n-]1 60120066 1424118547 /nfs/dbraw/zinc/11/85/47/1424118547.db2.gz MUSDTTNQDWIPGZ-UHFFFAOYSA-N 0 1 142.122 -1.903 10 0 AAAEMN C(OC1C[NH2+]C1)c1nnn[n-]1 95118664 1424119594 /nfs/dbraw/zinc/11/95/94/1424119594.db2.gz BIZILPJOKZNVRU-UHFFFAOYSA-N 0 1 155.161 -1.312 10 0 AAAEMN O=C(Nc1nnn[n-]1)C1C[NH2+]C1 306262313 1424119709 /nfs/dbraw/zinc/11/97/09/1424119709.db2.gz XGRZYRXRKVASQR-UHFFFAOYSA-N 0 1 168.160 -1.642 10 0 AAAEMN CCC[C@H]([NH3+])C(=O)NCc1nnn[n-]1 44932650 1424124231 /nfs/dbraw/zinc/12/42/31/1424124231.db2.gz ZEJMAELFMLJHPZ-YFKPBYRVSA-N 0 1 198.230 -1.057 10 0 AAAEMN C[NH2+][C@H]1CCN(Cc2nnn[n-]2)C1 306483123 1424125520 /nfs/dbraw/zinc/12/55/20/1424125520.db2.gz OTFYWODRZAKNOT-LURJTMIESA-N 0 1 182.231 -1.007 10 0 AAAEMN C[C@H]([NH3+])C(=O)NCc1nnn[n-]1 44932566 1424125871 /nfs/dbraw/zinc/12/58/71/1424125871.db2.gz VINNINOWTCSVTH-VKHMYHEASA-N 0 1 170.176 -1.837 10 0 AAAEMN CCN(CC[NH3+])Cc1nnn[n-]1 308026735 1424134070 /nfs/dbraw/zinc/13/40/70/1424134070.db2.gz HKRPTVOPSLKPDP-UHFFFAOYSA-N 0 1 170.220 -1.020 10 0 AAAEMN C[C@H](C[NH3+])NC(=O)c1nn[n-]n1 87440676 1424140929 /nfs/dbraw/zinc/14/09/29/1424140929.db2.gz UEEOYFVNHWLFCA-GSVOUGTGSA-N 0 1 170.176 -1.723 10 0 AAAEMN O=C(Nc1nnn[n-]1)[C@@H]1CC12C[NH2+]C2 306540567 1424142294 /nfs/dbraw/zinc/14/22/94/1424142294.db2.gz OYTKLGQNEJUSDJ-BYPYZUCNSA-N 0 1 194.198 -1.252 10 0 AAAEMN [NH3+][C@H]1C[C@@H]1C(=O)NCc1nnn[n-]1 50465449 1424150038 /nfs/dbraw/zinc/15/00/38/1424150038.db2.gz ZMHJWOJXXVUKGH-IMJSIDKUSA-N 0 1 182.187 -1.837 10 0 AAAEMN NC(=O)[C@H]([NH3+])Cc1nn[n-]n1 238601794 1424164663 /nfs/dbraw/zinc/16/46/63/1424164663.db2.gz ZCHSCSXAQIVALW-UWTATZPHSA-N 0 1 156.149 -2.445 10 0 AAAEMN C[C@@H]1C[NH2+]C[C@@H]1C(=O)Nc1nnn[n-]1 307742979 1424167216 /nfs/dbraw/zinc/16/72/16/1424167216.db2.gz LGAQBWZDNZPIQY-UHNVWZDZSA-N 0 1 196.214 -1.006 10 0 AAAEMN CC[C@H](C[NH3+])NC(=O)c1nn[n-]n1 87440782 1424172283 /nfs/dbraw/zinc/17/22/83/1424172283.db2.gz WEVWWURQAOJCNX-SCSAIBSYSA-N 0 1 184.203 -1.333 10 0 AAAEMN Cn1cnc([C@H]([NH3+])c2nnn[n-]2)c1 306193871 1424173304 /nfs/dbraw/zinc/17/33/04/1424173304.db2.gz VNAHORRHQRZOCS-YFKPBYRVSA-N 0 1 179.187 -1.019 10 0 AAAEMN C[NH2+]CCNC(=O)c1nn[n-]n1 87440570 1424176568 /nfs/dbraw/zinc/17/65/68/1424176568.db2.gz NHOKFYJFFPHVOL-UHFFFAOYSA-N 0 1 170.176 -1.851 10 0 AAAEMN C[NH+]1CC(CNC(=O)c2nn[n-]n2)C1 306974778 1424176850 /nfs/dbraw/zinc/17/68/50/1424176850.db2.gz MQYSVFIWQLTMKA-UHFFFAOYSA-N 0 1 196.214 -1.509 10 0 AAAEMN C[C@H](NC(=O)CC[NH3+])c1nnn[n-]1 44931166 1424181015 /nfs/dbraw/zinc/18/10/15/1424181015.db2.gz MTPRYMGRNPZIBY-BYPYZUCNSA-N 0 1 184.203 -1.274 10 0 AAAEMN C[C@H]([NH3+])CNC(=O)c1nn[n-]n1 87440671 1424183176 /nfs/dbraw/zinc/18/31/76/1424183176.db2.gz HSVWIQAXQARZIZ-VKHMYHEASA-N 0 1 170.176 -1.723 10 0 AAAEMN CC[C@](C)([NH3+])C(=O)NCc1nnn[n-]1 86805580 1424190786 /nfs/dbraw/zinc/19/07/86/1424190786.db2.gz SMBPBHDSSTWPCA-ZETCQYMHSA-N 0 1 198.230 -1.057 10 0 AAAEMN COCC[NH2+]CCc1nn[n-]n1 70845657 1424191008 /nfs/dbraw/zinc/19/10/08/1424191008.db2.gz INPSQACSSQODRH-UHFFFAOYSA-N 0 1 171.204 -1.022 10 0 AAAEMN NC1(c2nn[n-]n2)CC[NH2+]CC1 40695562 1424195602 /nfs/dbraw/zinc/19/56/02/1424195602.db2.gz QGIHNRPSSJWQQH-UHFFFAOYSA-N 0 1 168.204 -1.263 10 0 AAAEMN CN(CC[NH3+])C(=O)c1nn[n-]n1 87440585 1424196121 /nfs/dbraw/zinc/19/61/21/1424196121.db2.gz IZEHNQLZCHUBBN-UHFFFAOYSA-N 0 1 170.176 -1.770 10 0 AAAEMN CC1(NC(=O)c2nn[n-]n2)C[NH2+]C1 306855967 1424197369 /nfs/dbraw/zinc/19/73/69/1424197369.db2.gz XJCRSPZZVGARJO-UHFFFAOYSA-N 0 1 182.187 -1.709 10 0 AAAEMN C1COCC([NH2+]Cc2nnn[n-]2)CO1 307626773 1424197451 /nfs/dbraw/zinc/19/74/51/1424197451.db2.gz IATNPTHSAAYJEP-UHFFFAOYSA-N 0 1 199.214 -1.295 10 0 AAAEMN OC[C@]1(O)CC[N@H+](Cc2nnn[n-]2)C1 307407197 1424200171 /nfs/dbraw/zinc/20/01/71/1424200171.db2.gz NBTZNMOLUPZHMP-ZETCQYMHSA-N 0 1 199.214 -1.871 10 0 AAAEMN OC[C@]1(O)CC[N@@H+](Cc2nnn[n-]2)C1 307407197 1424200176 /nfs/dbraw/zinc/20/01/76/1424200176.db2.gz NBTZNMOLUPZHMP-ZETCQYMHSA-N 0 1 199.214 -1.871 10 0 AAAEMN [NH3+][C@H](CNC(=O)c1nn[n-]n1)C1CC1 168212244 1424201366 /nfs/dbraw/zinc/20/13/66/1424201366.db2.gz VBWCPYUUKBCVGC-RXMQYKEDSA-N 0 1 196.214 -1.333 10 0 AAAEMN Cn1cnc([C@@H]([NH3+])c2nnn[n-]2)c1 306193869 1424209124 /nfs/dbraw/zinc/20/91/24/1424209124.db2.gz VNAHORRHQRZOCS-RXMQYKEDSA-N 0 1 179.187 -1.019 10 0 AAAEMN [NH3+]C[C@H](NC(=O)c1nn[n-]n1)C1CC1 87440777 1424211202 /nfs/dbraw/zinc/21/12/02/1424211202.db2.gz KCPMOGAEDPXVLG-YFKPBYRVSA-N 0 1 196.214 -1.333 10 0 AAAEMN [NH3+]C1CN(C(=O)c2nn[n-]n2)C1 87440792 1424212641 /nfs/dbraw/zinc/21/26/41/1424212641.db2.gz XUQHZQLFIGQGLH-UHFFFAOYSA-N 0 1 168.160 -2.017 10 0 AAAEMN [NH3+]CC(=O)NCc1nnn[n-]1 44932530 1424213192 /nfs/dbraw/zinc/21/31/92/1424213192.db2.gz PEDBPGRYOTVXCI-UHFFFAOYSA-N 0 1 156.149 -2.225 10 0 AAAEMN O=C(CNc1nn[nH]n1)NC1CC1 95120883 1424213701 /nfs/dbraw/zinc/21/37/01/1424213701.db2.gz BDUGQIAIFJTWQC-UHFFFAOYSA-N 0 1 182.187 -1.110 10 0 AAAEMN O=C(NCc1nnn[n-]1)[C@H]1CC[NH2+]C1 62116651 1424214408 /nfs/dbraw/zinc/21/44/08/1424214408.db2.gz YJVFKLIPRVTYDK-YFKPBYRVSA-N 0 1 196.214 -1.575 10 0 AAAEMN C[C@H](NC(=O)[C@@H](C)[NH3+])c1nnn[n-]1 44932142 1424215273 /nfs/dbraw/zinc/21/52/73/1424215273.db2.gz NZDWBBDOTFPPLI-DMTCNVIQSA-N 0 1 184.203 -1.276 10 0 AAAEMN CN(Cc1nnn[n-]1)C[C@@H](O)C[NH3+] 308424462 1424215465 /nfs/dbraw/zinc/21/54/65/1424215465.db2.gz VSYFRLYBISRZKL-YFKPBYRVSA-N 0 1 186.219 -2.049 10 0 AAAEMN C[C@H](NC(=O)C1C[NH2+]C1)c1nnn[n-]1 84411467 1424217563 /nfs/dbraw/zinc/21/75/63/1424217563.db2.gz MDQZUELGSBIVEQ-BYPYZUCNSA-N 0 1 196.214 -1.404 10 0 AAAEMN C[C@@H](NCC[NH3+])c1nnn[n-]1 95139816 1424236188 /nfs/dbraw/zinc/23/61/88/1424236188.db2.gz UYBDBAOWXAPNKZ-SCSAIBSYSA-N 0 1 156.193 -1.191 10 0 AAAEMN C[C@@H]1C[NH2+]C[C@H]1C(=O)Nc1nnn[n-]1 307143818 1424241876 /nfs/dbraw/zinc/24/18/76/1424241876.db2.gz LGAQBWZDNZPIQY-RFZPGFLSSA-N 0 1 196.214 -1.006 10 0 AAAEMN CC(=O)NCCNc1nn[nH]n1 95131648 1424244180 /nfs/dbraw/zinc/24/41/80/1424244180.db2.gz ZJEDKOXHIYAFRQ-UHFFFAOYSA-N 0 1 170.176 -1.252 10 0 AAAEMN C[C@@H](CO)Nc1nn[nH]n1 95227901 1424245486 /nfs/dbraw/zinc/24/54/86/1424245486.db2.gz MQFXIJVKCBGDKU-VKHMYHEASA-N 0 1 143.150 -1.008 10 0 AAAEMN C[N@H+]1CC[C@H](NC(=O)c2nnn[n-]2)C1 87443308 1424246242 /nfs/dbraw/zinc/24/62/42/1424246242.db2.gz CLLJHGRLVSSPIS-YFKPBYRVSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[N@@H+]1CC[C@H](NC(=O)c2nn[n-]n2)C1 87443308 1424246252 /nfs/dbraw/zinc/24/62/52/1424246252.db2.gz CLLJHGRLVSSPIS-YFKPBYRVSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[N@H+]1CC[C@H](NC(=O)c2nn[n-]n2)C1 87443308 1424246258 /nfs/dbraw/zinc/24/62/58/1424246258.db2.gz CLLJHGRLVSSPIS-YFKPBYRVSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[C@H](C[NH3+])C(=O)N[C@H](C)c1nnn[n-]1 44931199 1424248108 /nfs/dbraw/zinc/24/81/08/1424248108.db2.gz MUVZVNITHCNXKJ-RFZPGFLSSA-N 0 1 198.230 -1.028 10 0 AAAEMN CN(CCc1nnn[n-]1)C(=O)C[NH3+] 95313957 1424250970 /nfs/dbraw/zinc/25/09/70/1424250970.db2.gz CZKZWZURDHDVPW-UHFFFAOYSA-N 0 1 184.203 -1.841 10 0 AAAEMN CCN(Cc1nnn[n-]1)C(=O)CC[NH3+] 707179804 1424251434 /nfs/dbraw/zinc/25/14/34/1424251434.db2.gz YLTXNOKURHKYTM-UHFFFAOYSA-N 0 1 198.230 -1.103 10 0 AAAEMN O=C(N[C@@H]1CCC[NH2+]C1)c1nn[n-]n1 87440649 1424253225 /nfs/dbraw/zinc/25/32/25/1424253225.db2.gz MDRWXVGCONUFMS-RXMQYKEDSA-N 0 1 196.214 -1.319 10 0 AAAEMN [NH3+]C1CC(NC(=O)c2nn[n-]n2)C1 87440467 1424254499 /nfs/dbraw/zinc/25/44/99/1424254499.db2.gz UTRZNEQEHZBYFP-UHFFFAOYSA-N 0 1 182.187 -1.581 10 0 AAAEMN CO[C@@H](C[NH3+])c1nn[n-]n1 307463400 1424257645 /nfs/dbraw/zinc/25/76/45/1424257645.db2.gz GTOBAJAJOOSPGH-VKHMYHEASA-N 0 1 143.150 -1.154 10 0 AAAEMN [NH3+]C[C@@H]1CCN(Cc2nnn[n-]2)C1 95126769 1424261032 /nfs/dbraw/zinc/26/10/32/1424261032.db2.gz SBGBAJLVBZJGDD-LURJTMIESA-N 0 1 182.231 -1.020 10 0 AAAEMN [NH3+]CC(=O)c1nnn[n-]1 82411331 1424263144 /nfs/dbraw/zinc/26/31/44/1424263144.db2.gz HQKZDMKNDRGNFW-UHFFFAOYSA-N 0 1 127.107 -1.659 10 0 AAAEMN C[N@H+](CCc1nnn[n-]1)CC(N)=O 95326529 1424265865 /nfs/dbraw/zinc/26/58/65/1424265865.db2.gz XVIOQOBJUOMSRU-UHFFFAOYSA-N 0 1 184.203 -1.841 10 0 AAAEMN C[N@@H+](CCc1nnn[n-]1)CC(N)=O 95326529 1424265867 /nfs/dbraw/zinc/26/58/67/1424265867.db2.gz XVIOQOBJUOMSRU-UHFFFAOYSA-N 0 1 184.203 -1.841 10 0 AAAEMN C[C@@H]([NH3+])[C@@H](C)C(=O)NCc1nnn[n-]1 165397768 1424269051 /nfs/dbraw/zinc/26/90/51/1424269051.db2.gz BJRRXLLHWJKVDB-RFZPGFLSSA-N 0 1 198.230 -1.201 10 0 AAAEMN CCN(CC(N)=O)c1nn[nH]n1 693758723 1424271959 /nfs/dbraw/zinc/27/19/59/1424271959.db2.gz JBRHUTFQMNELOZ-UHFFFAOYSA-N 0 1 170.176 -1.489 10 0 AAAEMN CN(C)C(=O)CNc1nn[nH]n1 95293358 1424277255 /nfs/dbraw/zinc/27/72/55/1424277255.db2.gz UFLAOGPZYSULIO-UHFFFAOYSA-N 0 1 170.176 -1.300 10 0 AAAEMN C[C@@H]1C[NH2+]CCN1Cc1nnn[n-]1 95161135 1424282009 /nfs/dbraw/zinc/28/20/09/1424282009.db2.gz GKJNKZXWFMXOBY-ZCFIWIBFSA-N 0 1 182.231 -1.007 10 0 AAAEMN OC[C@@]1(O)CC[N@H+](Cc2nnn[n-]2)C1 307407196 1424300502 /nfs/dbraw/zinc/30/05/02/1424300502.db2.gz NBTZNMOLUPZHMP-SSDOTTSWSA-N 0 1 199.214 -1.871 10 0 AAAEMN OC[C@@]1(O)CC[N@@H+](Cc2nnn[n-]2)C1 307407196 1424300508 /nfs/dbraw/zinc/30/05/08/1424300508.db2.gz NBTZNMOLUPZHMP-SSDOTTSWSA-N 0 1 199.214 -1.871 10 0 AAAEMN CN(Cc1nnn[n-]1)[C@H]1CC[NH2+]C1 95293894 1424305029 /nfs/dbraw/zinc/30/50/29/1424305029.db2.gz KXQSVMUXDASSMU-LURJTMIESA-N 0 1 182.231 -1.007 10 0 AAAEMN CN1CCC[NH+]=C1NCc1nn[n-]n1 306923040 1424308430 /nfs/dbraw/zinc/30/84/30/1424308430.db2.gz YEKXSMKMVKVEQF-UHFFFAOYSA-N 0 1 195.230 -1.019 10 0 AAAEMN C[C@H](CC[NH3+])C(=O)NCc1nnn[n-]1 87636186 1424318969 /nfs/dbraw/zinc/31/89/69/1424318969.db2.gz ZWWPIOULWRQUJJ-RXMQYKEDSA-N 0 1 198.230 -1.199 10 0 AAAEMN O=C(N[C@H]1CCC[NH2+]C1)c1nn[n-]n1 87440647 1424318583 /nfs/dbraw/zinc/31/85/83/1424318583.db2.gz MDRWXVGCONUFMS-YFKPBYRVSA-N 0 1 196.214 -1.319 10 0 AAAEMN C[NH2+]C[C@@H](C)CNC(=O)c1nn[n-]n1 168301376 1424326246 /nfs/dbraw/zinc/32/62/46/1424326246.db2.gz LAQNNSYJMMQEOK-RXMQYKEDSA-N 0 1 198.230 -1.215 10 0 AAAEMN C[C@H](NC(=O)c1nn[n-]n1)[C@@H](C)[NH3+] 307331947 1424333031 /nfs/dbraw/zinc/33/30/31/1424333031.db2.gz ZWNNFAYXFLPWQU-DMTCNVIQSA-N 0 1 184.203 -1.335 10 0 AAAEMN C[NH2+][C@@H](C)C(=O)N[C@@H](C)c1nnn[n-]1 54076793 1424342118 /nfs/dbraw/zinc/34/21/18/1424342118.db2.gz PAMGMHIKUDYDBQ-WHFBIAKZSA-N 0 1 198.230 -1.015 10 0 AAAEMN C[C@H]1CN(C(=O)c2nn[n-]n2)C[C@@H]1[NH3+] 235633371 1424343344 /nfs/dbraw/zinc/34/33/44/1424343344.db2.gz ZSDDQBVTASDFSA-WHFBIAKZSA-N 0 1 196.214 -1.381 10 0 AAAEMN [NH3+]CCc1cn(Cc2nn[n-]n2)nn1 308644183 1424345431 /nfs/dbraw/zinc/34/54/31/1424345431.db2.gz GBNHUUXHIHZHED-UHFFFAOYSA-N 0 1 194.202 -1.659 10 0 AAAEMN C[C@H]([NH3+])CCNC(=O)c1nn[n-]n1 87440599 1424349599 /nfs/dbraw/zinc/34/95/99/1424349599.db2.gz VHWKZGOALSOCLU-BYPYZUCNSA-N 0 1 184.203 -1.333 10 0 AAAEMN [NH3+][C@H]1CC[C@H](NC(=O)c2nn[n-]n2)C1 306556126 1424352836 /nfs/dbraw/zinc/35/28/36/1424352836.db2.gz MKOFNCZDMPBGFJ-WHFBIAKZSA-N 0 1 196.214 -1.191 10 0 AAAEMN C[C@H](C[NH3+])C(=O)NCc1nnn[n-]1 44931218 1424355219 /nfs/dbraw/zinc/35/52/19/1424355219.db2.gz DMXUWAJCWUPCFR-SCSAIBSYSA-N 0 1 184.203 -1.589 10 0 AAAEMN C[C@@H](C[NH3+])CC(=O)NCc1nnn[n-]1 87985999 1424355699 /nfs/dbraw/zinc/35/56/99/1424355699.db2.gz OJEHOTNAWNLURX-RXMQYKEDSA-N 0 1 198.230 -1.199 10 0 AAAEMN CN(CCC[NH3+])C(=O)c1nn[n-]n1 227745753 1424366377 /nfs/dbraw/zinc/36/63/77/1424366377.db2.gz AVUABCZHXWHDMI-UHFFFAOYSA-N 0 1 184.203 -1.380 10 0 AAAEMN CC[NH2+]CCNC(=O)c1nn[n-]n1 87440572 1424369137 /nfs/dbraw/zinc/36/91/37/1424369137.db2.gz GFCKCVRJDPKELK-UHFFFAOYSA-N 0 1 184.203 -1.461 10 0 AAAEMN CN(c1nn[nH]n1)[C@@H]1COC[C@@H]1O 708095138 1424373889 /nfs/dbraw/zinc/37/38/89/1424373889.db2.gz UGDRDXSAQDIEBS-UHNVWZDZSA-N 0 1 185.187 -1.604 10 0 AAAEMN C[C@@H](CNC1=[NH+]CCN1)c1nn[n-]n1 307251566 1424385797 /nfs/dbraw/zinc/38/57/97/1424385797.db2.gz OHEKTBQDCLKVNI-YFKPBYRVSA-N 0 1 195.230 -1.148 10 0 AAAEMN Cn1cncc1[C@@H]([NH3+])c1nnn[n-]1 85172058 1424398041 /nfs/dbraw/zinc/39/80/41/1424398041.db2.gz MBJVWKFRGQDTON-RXMQYKEDSA-N 0 1 179.187 -1.019 10 0 AAAEMN CC[NH2+]CC(=O)NCc1nnn[n-]1 44932800 1424401719 /nfs/dbraw/zinc/40/17/19/1424401719.db2.gz BOBHUILRULCIPD-UHFFFAOYSA-N 0 1 184.203 -1.575 10 0 AAAEMN C[C@@H](CC[NH3+])NC(=O)c1nn[n-]n1 308221920 1424403862 /nfs/dbraw/zinc/40/38/62/1424403862.db2.gz CXIIZVIOUWBHQO-BYPYZUCNSA-N 0 1 184.203 -1.333 10 0 AAAEMN CC[NH2+]CCCNC(=O)c1nnn[n-]1 87440486 1424404416 /nfs/dbraw/zinc/40/44/16/1424404416.db2.gz KKUWLKJHFZXUTB-UHFFFAOYSA-N 0 1 198.230 -1.071 10 0 AAAEMN C[C@H](C[NH3+])NCc1nnn[n-]1 235456365 1424409379 /nfs/dbraw/zinc/40/93/79/1424409379.db2.gz UZJGCCZQEZADRG-SCSAIBSYSA-N 0 1 156.193 -1.364 10 0 AAAEMN CC(C)[C@@H]([NH3+])CNC(=O)c1nn[n-]n1 87440753 1424421341 /nfs/dbraw/zinc/42/13/41/1424421341.db2.gz NZVFPNZSDPROLW-YFKPBYRVSA-N 0 1 198.230 -1.087 10 0 AAAEMN C[C@@H]([NH3+])CCC(=O)NCc1nnn[n-]1 69840062 1424433922 /nfs/dbraw/zinc/43/39/22/1424433922.db2.gz PZXSTJYUCXKWPV-RXMQYKEDSA-N 0 1 198.230 -1.057 10 0 AAAEMN C[NH2+]CCC(=O)N[C@H](C)c1nnn[n-]1 44932474 1424442664 /nfs/dbraw/zinc/44/26/64/1424442664.db2.gz FWJZHLHOPYFPME-RXMQYKEDSA-N 0 1 198.230 -1.014 10 0 AAAEMN Cn1nncc1CNc1nn[nH]n1 306623219 1424442950 /nfs/dbraw/zinc/44/29/50/1424442950.db2.gz DHNXLSGMBQBEHZ-UHFFFAOYSA-N 0 1 180.175 -1.060 10 0 AAAEMN C[NH2+]CCCNC(=O)c1nn[n-]n1 87440484 1424444634 /nfs/dbraw/zinc/44/46/34/1424444634.db2.gz CVXNHZPNLKEPFD-UHFFFAOYSA-N 0 1 184.203 -1.461 10 0 AAAEMN C[C@@H](CNC(=O)C[NH3+])c1nnn[n-]1 95226945 1424451894 /nfs/dbraw/zinc/45/18/94/1424451894.db2.gz YELAHCXLLOMGSF-BYPYZUCNSA-N 0 1 184.203 -1.622 10 0 AAAEMN C[NH2+]CC(=O)NCCc1nnn[n-]1 95327307 1424453961 /nfs/dbraw/zinc/45/39/61/1424453961.db2.gz YCNNLUOWNWQGAE-UHFFFAOYSA-N 0 1 184.203 -1.922 10 0 AAAEMN C[NH2+]CC(=O)N(C)CCc1nnn[n-]1 95327299 1424457972 /nfs/dbraw/zinc/45/79/72/1424457972.db2.gz HJRQQGJGYVLQDD-UHFFFAOYSA-N 0 1 198.230 -1.580 10 0 AAAEMN CCN(C(=O)c1nn[n-]n1)C1C[NH2+]C1 87440834 1424465803 /nfs/dbraw/zinc/46/58/03/1424465803.db2.gz DVFJBMFQSSHRFQ-UHFFFAOYSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[NH2+]CCN(C)C(=O)c1nn[n-]n1 87440750 1424467665 /nfs/dbraw/zinc/46/76/65/1424467665.db2.gz SYTWTMMNPZIRQG-UHFFFAOYSA-N 0 1 184.203 -1.509 10 0 AAAEMN O[C@@H]1CC[NH2+]C[C@H]1c1nn[n-]n1 84248090 1424469275 /nfs/dbraw/zinc/46/92/75/1424469275.db2.gz FOKGNQPKXOTWHY-RFZPGFLSSA-N 0 1 169.188 -1.363 10 0 AAAEMN C[C@H]([NH3+])C(=O)NCCc1nnn[n-]1 95202950 1424473702 /nfs/dbraw/zinc/47/37/02/1424473702.db2.gz GGUJSWDJBJASLH-BYPYZUCNSA-N 0 1 184.203 -1.794 10 0 AAAEMN C[NH2+]CCC(=O)N[C@@H](C)c1nnn[n-]1 44932472 1424475047 /nfs/dbraw/zinc/47/50/47/1424475047.db2.gz FWJZHLHOPYFPME-YFKPBYRVSA-N 0 1 198.230 -1.014 10 0 AAAEMN CN(CCc1nnn[n-]1)C(=O)CC[NH3+] 95313886 1424475345 /nfs/dbraw/zinc/47/53/45/1424475345.db2.gz JSIADMKJDYVRLC-UHFFFAOYSA-N 0 1 198.230 -1.451 10 0 AAAEMN OC[C@@H]1C[N@H+](Cc2nnn[n-]2)C[C@@H]1O 306475657 1424476903 /nfs/dbraw/zinc/47/69/03/1424476903.db2.gz XHDIYAWHIIZPQU-WDSKDSINSA-N 0 1 199.214 -2.015 10 0 AAAEMN OC[C@@H]1C[N@@H+](Cc2nnn[n-]2)C[C@@H]1O 306475657 1424476908 /nfs/dbraw/zinc/47/69/08/1424476908.db2.gz XHDIYAWHIIZPQU-WDSKDSINSA-N 0 1 199.214 -2.015 10 0 AAAEMN C[N@@H+]1CC[C@H](NCc2nnn[n-]2)C1 61989757 1424482235 /nfs/dbraw/zinc/48/22/35/1424482235.db2.gz FUGIBDJOJOMCQP-LURJTMIESA-N 0 1 182.231 -1.007 10 0 AAAEMN C[N@H+]1CC[C@H](NCc2nnn[n-]2)C1 61989757 1424482239 /nfs/dbraw/zinc/48/22/39/1424482239.db2.gz FUGIBDJOJOMCQP-LURJTMIESA-N 0 1 182.231 -1.007 10 0 AAAEMN C[C@@H]([NH3+])[C@@H](O)c1nn[n-]n1 211779039 1424483161 /nfs/dbraw/zinc/48/31/61/1424483161.db2.gz AVLQUKBIEZTQDA-PWNYCUMCSA-N 0 1 143.150 -1.420 10 0 AAAEMN C[C@@H](CNC(=O)c1nn[n-]n1)[NH+](C)C 87442732 1424483623 /nfs/dbraw/zinc/48/36/23/1424483623.db2.gz KJBTXMTUIBMQEI-YFKPBYRVSA-N 0 1 198.230 -1.120 10 0 AAAEMN CN(Cc1nnn[n-]1)C1C[NH2+]C1 306718120 1424483835 /nfs/dbraw/zinc/48/38/35/1424483835.db2.gz IGLXPHZOXMMDQA-UHFFFAOYSA-N 0 1 168.204 -1.397 10 0 AAAEMN CN(C(=O)c1nn[n-]n1)[C@H]1CC[NH2+]C1 87440638 1424485583 /nfs/dbraw/zinc/48/55/83/1424485583.db2.gz MIJJHJPGBSLMKM-YFKPBYRVSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[C@@H]([NH3+])CNC(=O)c1nn[n-]n1 87440673 1424491279 /nfs/dbraw/zinc/49/12/79/1424491279.db2.gz HSVWIQAXQARZIZ-GSVOUGTGSA-N 0 1 170.176 -1.723 10 0 AAAEMN OC[C@@H]1C[N@H+](Cc2nnn[n-]2)C[C@H]1O 306475654 1424496260 /nfs/dbraw/zinc/49/62/60/1424496260.db2.gz XHDIYAWHIIZPQU-NTSWFWBYSA-N 0 1 199.214 -2.015 10 0 AAAEMN OC[C@@H]1C[N@@H+](Cc2nnn[n-]2)C[C@H]1O 306475654 1424496263 /nfs/dbraw/zinc/49/62/63/1424496263.db2.gz XHDIYAWHIIZPQU-NTSWFWBYSA-N 0 1 199.214 -2.015 10 0 AAAEMN NC(=O)CCCNc1nn[nH]n1 95118484 1424496682 /nfs/dbraw/zinc/49/66/82/1424496682.db2.gz MCWBVGKENHXMEP-UHFFFAOYSA-N 0 1 170.176 -1.123 10 0 AAAEMN CCNC(=[NH2+])NCc1nn[n-]n1 52044165 1424498620 /nfs/dbraw/zinc/49/86/20/1424498620.db2.gz XSIGRWZFVXWPRL-UHFFFAOYSA-N 0 1 169.192 -1.166 10 0 AAAEMN C[C@@H](C[NH3+])C(=O)NCc1nnn[n-]1 44931217 1424515641 /nfs/dbraw/zinc/51/56/41/1424515641.db2.gz DMXUWAJCWUPCFR-BYPYZUCNSA-N 0 1 184.203 -1.589 10 0 AAAEMN COC(=O)[C@@H]1C[C@H](c2nnn[n-]2)C[NH2+]1 95296944 1424517229 /nfs/dbraw/zinc/51/72/29/1424517229.db2.gz XBVXZYMFWIDOLS-WHFBIAKZSA-N 0 1 197.198 -1.182 10 0 AAAEMN C[C@@H](C[NH3+])C(=O)N[C@H](C)c1nnn[n-]1 44931198 1424518923 /nfs/dbraw/zinc/51/89/23/1424518923.db2.gz MUVZVNITHCNXKJ-CRCLSJGQSA-N 0 1 198.230 -1.028 10 0 AAAEMN CS(=O)(=O)CCNc1nn[nH]n1 95307277 1424521868 /nfs/dbraw/zinc/52/18/68/1424521868.db2.gz QFVGINSTQINGDV-UHFFFAOYSA-N 0 1 191.216 -1.344 10 0 AAAEMN C[C@H](Nc1nn[nH]n1)C(N)=O 95194470 1424524584 /nfs/dbraw/zinc/52/45/84/1424524584.db2.gz AQOZYRRLEBJFLF-REOHCLBHSA-N 0 1 156.149 -1.515 10 0 AAAEMN C[C@@H]1CN(Cc2nnn[n-]2)CC[NH2+]1 307328970 1424525527 /nfs/dbraw/zinc/52/55/27/1424525527.db2.gz WMZSZOFUKCMMPZ-ZCFIWIBFSA-N 0 1 182.231 -1.007 10 0 AAAEMN C[NH2+]CCCC(=O)NCc1nnn[n-]1 44932671 1424526752 /nfs/dbraw/zinc/52/67/52/1424526752.db2.gz RUFUWHQLKZNQFQ-UHFFFAOYSA-N 0 1 198.230 -1.185 10 0 AAAEMN NC(=O)C[C@H]1CCN(c2nn[nH]n2)C1 693704539 1424526905 /nfs/dbraw/zinc/52/69/05/1424526905.db2.gz QLOGVESBYPPDJA-RXMQYKEDSA-N 0 1 196.214 -1.099 10 0 AAAEMN [NH3+][C@H]1C[C@@H]1NC(=O)c1nn[n-]n1 87440460 1424528276 /nfs/dbraw/zinc/52/82/76/1424528276.db2.gz AFBQBUPFMBXJJJ-HRFVKAFMSA-N 0 1 168.160 -1.971 10 0 AAAEMN CCN(Cc1nnn[n-]1)C1C[NH2+]C1 308145225 1424529157 /nfs/dbraw/zinc/52/91/57/1424529157.db2.gz XXZWZVOUXAHLLQ-UHFFFAOYSA-N 0 1 182.231 -1.007 10 0 AAAEMN O=C(CC1C[NH2+]C1)Nc1nnn[n-]1 306171617 1424529239 /nfs/dbraw/zinc/52/92/39/1424529239.db2.gz KLEOUGRWPTXHMW-UHFFFAOYSA-N 0 1 182.187 -1.252 10 0 AAAEMN [NH3+]C[C@H]1CCCN1C(=O)c1nn[n-]n1 168855866 1424534051 /nfs/dbraw/zinc/53/40/51/1424534051.db2.gz YMTRAWZOYIEDLS-RXMQYKEDSA-N 0 1 196.214 -1.237 10 0 AAAEMN C[C@@H](NC(=O)C[NH3+])c1nnn[n-]1 44932079 1424535957 /nfs/dbraw/zinc/53/59/57/1424535957.db2.gz QWBOOYHIVZOLCD-GSVOUGTGSA-N 0 1 170.176 -1.664 10 0 AAAEMN O[C@H]1CC[NH2+]C[C@H]1c1nn[n-]n1 84248092 1424539905 /nfs/dbraw/zinc/53/99/05/1424539905.db2.gz FOKGNQPKXOTWHY-UHNVWZDZSA-N 0 1 169.188 -1.363 10 0 AAAEMN CO[C@H]1C[C@@H](CO)N(c2nn[nH]n2)C1 693705370 1424541138 /nfs/dbraw/zinc/54/11/38/1424541138.db2.gz ZQZVPBROUUVXNY-WDSKDSINSA-N 0 1 199.214 -1.214 10 0 AAAEMN CC[C@@H]([NH3+])C(=O)NCc1nnn[n-]1 44932656 1424550136 /nfs/dbraw/zinc/55/01/36/1424550136.db2.gz AFAHRAIOSFMJHS-SCSAIBSYSA-N 0 1 184.203 -1.447 10 0 AAAEMN C[NH2+]C[C@H](C)C(=O)NCc1nnn[n-]1 86068460 1424555380 /nfs/dbraw/zinc/55/53/80/1424555380.db2.gz GHXQFVQMQDGPKC-YFKPBYRVSA-N 0 1 198.230 -1.329 10 0 AAAEMN C[N@H+]1CCN[C@@H](c2nnn[n-]2)C1 95189097 1424567805 /nfs/dbraw/zinc/56/78/05/1424567805.db2.gz SMPXLIJUUIZIEN-RXMQYKEDSA-N 0 1 168.204 -1.224 10 0 AAAEMN CN1CC[NH2+][C@@H](c2nnn[n-]2)C1 95189097 1424567811 /nfs/dbraw/zinc/56/78/11/1424567811.db2.gz SMPXLIJUUIZIEN-RXMQYKEDSA-N 0 1 168.204 -1.224 10 0 AAAEMN C[C@H]([NH3+])C(=O)N[C@H](C)c1nnn[n-]1 44932148 1424567837 /nfs/dbraw/zinc/56/78/37/1424567837.db2.gz NZDWBBDOTFPPLI-IUYQGCFVSA-N 0 1 184.203 -1.276 10 0 AAAEMN [NH3+][C@@H](CNC(=O)c1nn[n-]n1)C1CC1 168212323 1424568393 /nfs/dbraw/zinc/56/83/93/1424568393.db2.gz VBWCPYUUKBCVGC-YFKPBYRVSA-N 0 1 196.214 -1.333 10 0 AAAEMN O=C(NCc1nnn[n-]1)[C@@H]1CC[NH2+]C1 62116650 1424572034 /nfs/dbraw/zinc/57/20/34/1424572034.db2.gz YJVFKLIPRVTYDK-RXMQYKEDSA-N 0 1 196.214 -1.575 10 0 AAAEMN C[C@@H]([NH3+])CN(C)Cc1nnn[n-]1 308027665 1424576687 /nfs/dbraw/zinc/57/66/87/1424576687.db2.gz HVMIMAJHHCAVGW-RXMQYKEDSA-N 0 1 170.220 -1.021 10 0 AAAEMN CN(CCn1cnnc1)c1nn[nH]n1 707351973 1424582588 /nfs/dbraw/zinc/58/25/88/1424582588.db2.gz AITGOBWSWLYGFH-UHFFFAOYSA-N 0 1 194.202 -1.072 10 0 AAAEMN O=C1CC[NH2+]CCN1Cc1nnn[n-]1 238591373 1424587626 /nfs/dbraw/zinc/58/76/26/1424587626.db2.gz ROSDZNUAPGKCQN-UHFFFAOYSA-N 0 1 196.214 -1.478 10 0 AAAEMN [NH3+]CC=CC(=O)NCCc1nnn[n-]1 308488739 1424589335 /nfs/dbraw/zinc/58/93/35/1424589335.db2.gz PMRYYYOHJQRUSZ-UPHRSURJSA-N 0 1 196.214 -1.627 10 0 AAAEMN CC(C)[C@@H](C[NH3+])NC(=O)c1nn[n-]n1 87440788 1424590821 /nfs/dbraw/zinc/59/08/21/1424590821.db2.gz UJYRTAVUUKDAST-RXMQYKEDSA-N 0 1 198.230 -1.087 10 0 AAAEMN C[C@@H]([NH3+])C(=O)NC(C)(C)c1nnn[n-]1 307048747 1424593254 /nfs/dbraw/zinc/59/32/54/1424593254.db2.gz GDNQMQGORNKQIA-SCSAIBSYSA-N 0 1 198.230 -1.102 10 0 AAAEMN O=C(NC[C@@H]1CCC[NH2+]1)c1nn[n-]n1 87440567 1424594247 /nfs/dbraw/zinc/59/42/47/1424594247.db2.gz MGIREGOQZWLSMR-YFKPBYRVSA-N 0 1 196.214 -1.319 10 0 AAAEMN CN(CC[NH+](C)C)C(=O)c1nn[n-]n1 87444362 1424594295 /nfs/dbraw/zinc/59/42/95/1424594295.db2.gz SRXSSQVKYMUMCA-UHFFFAOYSA-N 0 1 198.230 -1.167 10 0 AAAEMN C[C@@H]([NH3+])C(=O)NCCCc1nnn[n-]1 95194829 1424594474 /nfs/dbraw/zinc/59/44/74/1424594474.db2.gz FUPSMUQBENCAQA-RXMQYKEDSA-N 0 1 198.230 -1.404 10 0 AAAEMN C[C@H]([NH3+])CC(=O)Nc1nnn[n-]1 306540838 1424596401 /nfs/dbraw/zinc/59/64/01/1424596401.db2.gz SCMWGHICWBXDCT-VKHMYHEASA-N 0 1 170.176 -1.125 10 0 AAAEMN Cn1cc([C@@H]([NH3+])c2nnn[n-]2)nn1 306197453 1424596835 /nfs/dbraw/zinc/59/68/35/1424596835.db2.gz PKABEVLBMVAKKO-SCSAIBSYSA-N 0 1 180.175 -1.624 10 0 AAAEMN [NH3+]CCC(=O)Nc1nnn[n-]1 307085611 1424600876 /nfs/dbraw/zinc/60/08/76/1424600876.db2.gz MLKRKMOYTVEYQG-UHFFFAOYSA-N 0 1 156.149 -1.513 10 0 AAAEMN O=C1NCCC[C@H]1Nc1nn[nH]n1 95118851 1424600921 /nfs/dbraw/zinc/60/09/21/1424600921.db2.gz UEBSYDAAMQSZQH-SCSAIBSYSA-N 0 1 182.187 -1.110 10 0 AAAEMN C[C@H]1C[NH2+]CCN1C(=O)c1nn[n-]n1 87440583 1424601399 /nfs/dbraw/zinc/60/13/99/1424601399.db2.gz IHWOFWDNWSAEQC-YFKPBYRVSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[C@@H](C[NH3+])NC(=O)c1nn[n-]n1 87440674 1424605006 /nfs/dbraw/zinc/60/50/06/1424605006.db2.gz UEEOYFVNHWLFCA-VKHMYHEASA-N 0 1 170.176 -1.723 10 0 AAAEMN C[NH+](C)C1CN(C(=O)c2nn[n-]n2)C1 307605176 1424606362 /nfs/dbraw/zinc/60/63/62/1424606362.db2.gz XWMNPMWOUUSMGN-UHFFFAOYSA-N 0 1 196.214 -1.414 10 0 AAAEMN Cn1nncc1C[NH2+]Cc1nnn[n-]1 229603006 1424617201 /nfs/dbraw/zinc/61/72/01/1424617201.db2.gz VECKRIVZTZGJDT-UHFFFAOYSA-N 0 1 194.202 -1.382 10 0 AAAEMN [NH2+]=C(NCc1nn[n-]n1)NC1CC1 52044170 1424618120 /nfs/dbraw/zinc/61/81/20/1424618120.db2.gz WYERLGAHJBPUOU-UHFFFAOYSA-N 0 1 181.203 -1.024 10 0 AAAEMN [NH3+][C@@H]1C[C@@H]1NC(=O)c1nn[n-]n1 87440461 1424626460 /nfs/dbraw/zinc/62/64/60/1424626460.db2.gz AFBQBUPFMBXJJJ-GBXIJSLDSA-N 0 1 168.160 -1.971 10 0 AAAEMN C[C@@H](CNC(=O)[C@@H](C)[NH3+])c1nnn[n-]1 95226631 1424627926 /nfs/dbraw/zinc/62/79/26/1424627926.db2.gz IKMFKDKYKKEFHA-CRCLSJGQSA-N 0 1 198.230 -1.233 10 0 AAAEMN CNC(=O)[C@H](C)Nc1nn[nH]n1 95194652 1424641733 /nfs/dbraw/zinc/64/17/33/1424641733.db2.gz QJLYGAKGZXLYMS-VKHMYHEASA-N 0 1 170.176 -1.254 10 0 AAAEMN C[C@H](C(=O)NCc1nnn[n-]1)[C@@H](C)[NH3+] 165397641 1424636211 /nfs/dbraw/zinc/63/62/11/1424636211.db2.gz BJRRXLLHWJKVDB-CRCLSJGQSA-N 0 1 198.230 -1.201 10 0 AAAEMN C[C@H]1CN(Cc2nnn[n-]2)C[C@@H]1[NH3+] 306512030 1424639160 /nfs/dbraw/zinc/63/91/60/1424639160.db2.gz OPAIMVDVVGFVNB-WDSKDSINSA-N 0 1 182.231 -1.021 10 0 AAAEMN O=C(Nc1nnn[n-]1)[C@@H]1C[NH2+]CCO1 306416964 1424639436 /nfs/dbraw/zinc/63/94/36/1424639436.db2.gz XKCVMXJQTXORMN-BYPYZUCNSA-N 0 1 198.186 -1.873 10 0 AAAEMN O=C(NCC[NH2+]C1CC1)c1nn[n-]n1 87440579 1424650066 /nfs/dbraw/zinc/65/00/66/1424650066.db2.gz RVWRJFYBCRVLPV-UHFFFAOYSA-N 0 1 196.214 -1.319 10 0 AAAEMN [NH3+][C@@H](CO)COCc1nnn[n-]1 308063232 1424652870 /nfs/dbraw/zinc/65/28/70/1424652870.db2.gz XJJMXTZCWAULJI-BYPYZUCNSA-N 0 1 173.176 -1.964 10 0 AAAEMN C[NH2+]CCC(=O)NCCc1nnn[n-]1 95327360 1424654193 /nfs/dbraw/zinc/65/41/93/1424654193.db2.gz BEZOIWMGJLCUHD-UHFFFAOYSA-N 0 1 198.230 -1.532 10 0 AAAEMN [NH3+]CCCCC(=O)NCc1nnn[n-]1 69734041 1424654212 /nfs/dbraw/zinc/65/42/12/1424654212.db2.gz POGNREGJPYNVFC-UHFFFAOYSA-N 0 1 198.230 -1.055 10 0 AAAEMN C(Cc1nnn[n-]1)NC1C[NH2+]C1 308118615 1424658403 /nfs/dbraw/zinc/65/84/03/1424658403.db2.gz NOUGUZWEYPZRMZ-UHFFFAOYSA-N 0 1 168.204 -1.696 10 0 AAAEMN CC(C)[NH2+]CCNC(=O)c1nn[n-]n1 87440577 1424662088 /nfs/dbraw/zinc/66/20/88/1424662088.db2.gz HOEWUNJVUJUBTN-UHFFFAOYSA-N 0 1 198.230 -1.073 10 0 AAAEMN C[NH2+][C@H](C)C(=O)NCc1nnn[n-]1 54076796 1424663003 /nfs/dbraw/zinc/66/30/03/1424663003.db2.gz CXEGNUQEKYZHBD-SCSAIBSYSA-N 0 1 184.203 -1.576 10 0 AAAEMN C1[NH2+]C[C@H](c2nnn[n-]2)O1 104690389 1424663800 /nfs/dbraw/zinc/66/38/00/1424663800.db2.gz CHMZPYUXKBVMQR-GSVOUGTGSA-N 0 1 141.134 -1.182 10 0 AAAEMN CNC(=O)CCNc1nn[nH]n1 95296179 1424668693 /nfs/dbraw/zinc/66/86/93/1424668693.db2.gz KJPFFVFGNXZVLI-UHFFFAOYSA-N 0 1 170.176 -1.252 10 0 AAAEMN CCN(CC[NH3+])C(=O)c1nn[n-]n1 300869100 1424677026 /nfs/dbraw/zinc/67/70/26/1424677026.db2.gz WWAJFTOJQIUZPR-UHFFFAOYSA-N 0 1 184.203 -1.380 10 0 AAAEMN CC[C@H](C[NH3+])C(=O)NCc1nnn[n-]1 44931210 1424677819 /nfs/dbraw/zinc/67/78/19/1424677819.db2.gz ILCUMSKKGXMCKT-RXMQYKEDSA-N 0 1 198.230 -1.199 10 0 AAAEMN OC[C@H]1C[N@H+](Cc2nnn[n-]2)C[C@@H]1O 306475656 1424678361 /nfs/dbraw/zinc/67/83/61/1424678361.db2.gz XHDIYAWHIIZPQU-RITPCOANSA-N 0 1 199.214 -2.015 10 0 AAAEMN OC[C@H]1C[N@@H+](Cc2nnn[n-]2)C[C@@H]1O 306475656 1424678374 /nfs/dbraw/zinc/67/83/74/1424678374.db2.gz XHDIYAWHIIZPQU-RITPCOANSA-N 0 1 199.214 -2.015 10 0 AAAEMN CN1CC[N@@H+](C)[C@H](Cc2nnn[n-]2)C1 95193426 1424680545 /nfs/dbraw/zinc/68/05/45/1424680545.db2.gz KBDIICBQMAKYQM-SSDOTTSWSA-N 0 1 196.258 -1.012 10 0 AAAEMN CN1CC[N@H+](C)C[C@H]1Cc1nnn[n-]1 95193426 1424680550 /nfs/dbraw/zinc/68/05/50/1424680550.db2.gz KBDIICBQMAKYQM-SSDOTTSWSA-N 0 1 196.258 -1.012 10 0 AAAEMN CN1CC[N@@H+](C)C[C@H]1Cc1nnn[n-]1 95193426 1424680559 /nfs/dbraw/zinc/68/05/59/1424680559.db2.gz KBDIICBQMAKYQM-SSDOTTSWSA-N 0 1 196.258 -1.012 10 0 AAAEMN C[C@@H]([NH3+])CCNC(=O)c1nn[n-]n1 87440601 1424684054 /nfs/dbraw/zinc/68/40/54/1424684054.db2.gz VHWKZGOALSOCLU-SCSAIBSYSA-N 0 1 184.203 -1.333 10 0 AAAEMN [NH3+]CCCNc1nn[n-]n1 95118569 1424686267 /nfs/dbraw/zinc/68/62/67/1424686267.db2.gz KXKJDTKYNNKQAU-UHFFFAOYSA-N 0 1 142.166 -1.040 10 0 AAAEMN [NH3+]C1(CNC(=O)c2nn[n-]n2)CCC1 236172815 1424690433 /nfs/dbraw/zinc/69/04/33/1424690433.db2.gz ARCPMJIXSVEUGB-UHFFFAOYSA-N 0 1 196.214 -1.189 10 0 AAAEMN CC1(C(=O)NCc2nnn[n-]2)C[NH2+]C1 306959012 1424691177 /nfs/dbraw/zinc/69/11/77/1424691177.db2.gz WUVFYWMFFHWXSS-UHFFFAOYSA-N 0 1 196.214 -1.575 10 0 AAAEMN CCNC(=O)CNc1nn[nH]n1 95280423 1424691405 /nfs/dbraw/zinc/69/14/05/1424691405.db2.gz CCBABTAOSRRQBF-UHFFFAOYSA-N 0 1 170.176 -1.252 10 0 AAAEMN [NH3+]CCCC(=O)NCCc1nnn[n-]1 95120397 1424694547 /nfs/dbraw/zinc/69/45/47/1424694547.db2.gz JOHVORDDUXIVHF-UHFFFAOYSA-N 0 1 198.230 -1.403 10 0 AAAEMN C[C@H]1CN(C(=O)c2nn[n-]n2)C[C@H]1[NH3+] 235633432 1424694946 /nfs/dbraw/zinc/69/49/46/1424694946.db2.gz ZSDDQBVTASDFSA-CRCLSJGQSA-N 0 1 196.214 -1.381 10 0 AAAEMN C[C@H](C[NH3+])CC(=O)NCc1nnn[n-]1 87985998 1424698911 /nfs/dbraw/zinc/69/89/11/1424698911.db2.gz OJEHOTNAWNLURX-YFKPBYRVSA-N 0 1 198.230 -1.199 10 0 AAAEMN C[C@@H]([NH3+])[C@@H](C)NC(=O)c1nn[n-]n1 307331950 1424702585 /nfs/dbraw/zinc/70/25/85/1424702585.db2.gz ZWNNFAYXFLPWQU-QWWZWVQMSA-N 0 1 184.203 -1.335 10 0 AAAEMN C(NC1C[NH2+]C1)c1nnn[n-]1 84418636 1424704415 /nfs/dbraw/zinc/70/44/15/1424704415.db2.gz HGQXEFINCDAOCC-UHFFFAOYSA-N 0 1 154.177 -1.739 10 0 AAAEMN OC[C@H](O)CNc1nn[nH]n1 95118432 1424717098 /nfs/dbraw/zinc/71/70/98/1424717098.db2.gz RURSMNDGKICIJK-GSVOUGTGSA-N 0 1 159.149 -2.035 10 0 AAAEMN C[C@@H]1CN(C(=O)c2nn[n-]n2)C[C@H]1[NH3+] 235326063 1424719204 /nfs/dbraw/zinc/71/92/04/1424719204.db2.gz ZSDDQBVTASDFSA-RFZPGFLSSA-N 0 1 196.214 -1.381 10 0 AAAEMN C[C@H]([NH3+])C(=O)N[C@@H](C)c1nnn[n-]1 44932146 1424723642 /nfs/dbraw/zinc/72/36/42/1424723642.db2.gz NZDWBBDOTFPPLI-IMJSIDKUSA-N 0 1 184.203 -1.276 10 0 AAAEMN C[NH+](C)CCCNC(=O)c1nn[n-]n1 87441580 1424733606 /nfs/dbraw/zinc/73/36/06/1424733606.db2.gz BIBYAYYLVWWNIG-UHFFFAOYSA-N 0 1 198.230 -1.119 10 0 AAAEMN CO[C@H](C[NH3+])C(=O)Nc1nnn[n-]1 306322326 1424737138 /nfs/dbraw/zinc/73/71/38/1424737138.db2.gz UMAXNCHQLQWPLK-GSVOUGTGSA-N 0 1 186.175 -1.888 10 0 AAAEMN C[NH2+]CCOCc1nnn[n-]1 95309295 1424739344 /nfs/dbraw/zinc/73/93/44/1424739344.db2.gz FEMBZDSWOTUUFY-UHFFFAOYSA-N 0 1 157.177 -1.064 10 0 AAAEMN Cn1cc([C@H]([NH3+])c2nnn[n-]2)nn1 306197452 1424739585 /nfs/dbraw/zinc/73/95/85/1424739585.db2.gz PKABEVLBMVAKKO-BYPYZUCNSA-N 0 1 180.175 -1.624 10 0 AAAEMN [NH3+][C@@H]1CCC[C@H]1NC(=O)c1nn[n-]n1 87440605 1424745225 /nfs/dbraw/zinc/74/52/25/1424745225.db2.gz UPBJQUKRQHSXLC-RFZPGFLSSA-N 0 1 196.214 -1.191 10 0 AAAEMN C1C[NH2+]C[C@@H](c2nn[n-]n2)N1 95128293 1424746808 /nfs/dbraw/zinc/74/68/08/1424746808.db2.gz UPHOADBJCDDQOT-BYPYZUCNSA-N 0 1 154.177 -1.566 10 0 AAAEMN C1C[NH+]=C(NCCc2nn[n-]n2)N1 306404639 1424753076 /nfs/dbraw/zinc/75/30/76/1424753076.db2.gz INMFWXVQDFXISX-UHFFFAOYSA-N 0 1 181.203 -1.709 10 0 AAAEMN O=C(CC1C[NH2+]C1)NCc1nnn[n-]1 81766332 1424756170 /nfs/dbraw/zinc/75/61/70/1424756170.db2.gz ICTSFGJOWMNPLU-UHFFFAOYSA-N 0 1 196.214 -1.575 10 0 AAAEMN C[NH2+][C@H](C)C(=O)N[C@@H](C)c1nnn[n-]1 54076791 1424758097 /nfs/dbraw/zinc/75/80/97/1424758097.db2.gz PAMGMHIKUDYDBQ-CRCLSJGQSA-N 0 1 198.230 -1.015 10 0 AAAEMN NC(=O)[C@@H]([NH3+])Cc1nn[n-]n1 238616633 1424759668 /nfs/dbraw/zinc/75/96/68/1424759668.db2.gz ZCHSCSXAQIVALW-REOHCLBHSA-N 0 1 156.149 -2.445 10 0 AAAEMN C[C@H]1C[NH2+]C[C@H]1C(=O)Nc1nnn[n-]1 307742978 1424761398 /nfs/dbraw/zinc/76/13/98/1424761398.db2.gz LGAQBWZDNZPIQY-CRCLSJGQSA-N 0 1 196.214 -1.006 10 0 AAAEMN O=C(NC[C@H]1CC[NH2+]C1)c1nn[n-]n1 87654920 1424768524 /nfs/dbraw/zinc/76/85/24/1424768524.db2.gz OXIMVYHLXAFCCI-YFKPBYRVSA-N 0 1 196.214 -1.461 10 0 AAAEMN CNC(=[NH2+])NCCc1nn[n-]n1 306418167 1424769647 /nfs/dbraw/zinc/76/96/47/1424769647.db2.gz ZWWKZBDXMPNWNF-UHFFFAOYSA-N 0 1 169.192 -1.514 10 0 AAAEMN C[NH2+]C[C@H](C)CNC(=O)c1nn[n-]n1 168301272 1424780918 /nfs/dbraw/zinc/78/09/18/1424780918.db2.gz LAQNNSYJMMQEOK-YFKPBYRVSA-N 0 1 198.230 -1.215 10 0 AAAEMN [NH3+]C1CCN(C(=O)c2nn[n-]n2)CC1 87440452 1424784451 /nfs/dbraw/zinc/78/44/51/1424784451.db2.gz FZOSBMAFGDIRSE-UHFFFAOYSA-N 0 1 196.214 -1.237 10 0 AAAEMN C[C@@H]1C[NH2+]CC[C@]1(N)c1nn[n-]n1 229565253 1424785553 /nfs/dbraw/zinc/78/55/53/1424785553.db2.gz LGLQTYZZXFRVEI-IYSWYEEDSA-N 0 1 182.231 -1.017 10 0 AAAEMN C[N@@H+]1CC[C@@](N)(c2nnn[n-]2)C1 61992231 1424789066 /nfs/dbraw/zinc/78/90/66/1424789066.db2.gz MDLMHFNPBIQYNW-LURJTMIESA-N 0 1 168.204 -1.311 10 0 AAAEMN C[N@H+]1CC[C@@](N)(c2nnn[n-]2)C1 61992231 1424789070 /nfs/dbraw/zinc/78/90/70/1424789070.db2.gz MDLMHFNPBIQYNW-LURJTMIESA-N 0 1 168.204 -1.311 10 0 AAAEMN CC(C)[NH2+]CC(=O)NCc1nnn[n-]1 44932658 1424793256 /nfs/dbraw/zinc/79/32/56/1424793256.db2.gz FUSIQYLNMXBYOC-UHFFFAOYSA-N 0 1 198.230 -1.186 10 0 AAAEMN Cn1cncc1[C@H]([NH3+])c1nnn[n-]1 85172055 1424798445 /nfs/dbraw/zinc/79/84/45/1424798445.db2.gz MBJVWKFRGQDTON-YFKPBYRVSA-N 0 1 179.187 -1.019 10 0 AAAEMN C[NH2+]CC(=O)N[C@H](C)c1nnn[n-]1 44932300 1424811107 /nfs/dbraw/zinc/81/11/07/1424811107.db2.gz KNTVTHCGUPRLLV-SCSAIBSYSA-N 0 1 184.203 -1.404 10 0 AAAEMN O=C(NC1C[NH2+]C1)c1nn[n-]n1 87440829 1424816882 /nfs/dbraw/zinc/81/68/82/1424816882.db2.gz ZDJGWEDUZMQRPZ-UHFFFAOYSA-N 0 1 168.160 -2.099 10 0 AAAEMN [NH3+]CCC(=O)NCCc1nnn[n-]1 95120488 1424831148 /nfs/dbraw/zinc/83/11/48/1424831148.db2.gz LLRVEKBOLPTKHA-UHFFFAOYSA-N 0 1 184.203 -1.793 10 0 AAAEMN CN(Cc1nnn[n-]1)C[C@H](O)C[NH3+] 308424459 1424834104 /nfs/dbraw/zinc/83/41/04/1424834104.db2.gz VSYFRLYBISRZKL-RXMQYKEDSA-N 0 1 186.219 -2.049 10 0 AAAEMN C[C@H](CC[NH3+])NC(=O)c1nn[n-]n1 308221921 1424843151 /nfs/dbraw/zinc/84/31/51/1424843151.db2.gz CXIIZVIOUWBHQO-SCSAIBSYSA-N 0 1 184.203 -1.333 10 0 AAAEMN [NH3+][C@@H]1CCN(C(=O)c2nn[n-]n2)C1 87440546 1424843798 /nfs/dbraw/zinc/84/37/98/1424843798.db2.gz YWMSHWFHKZDYOA-SCSAIBSYSA-N 0 1 182.187 -1.627 10 0 AAAEMN Cn1cnnc1CCNc1nn[nH]n1 95336199 1424845517 /nfs/dbraw/zinc/84/55/17/1424845517.db2.gz BHBYDPWYAMODCJ-UHFFFAOYSA-N 0 1 194.202 -1.017 10 0 AAAEMN [NH3+][C@H]1CCN(Cc2nnn[n-]2)C1 95126794 1424849584 /nfs/dbraw/zinc/84/95/84/1424849584.db2.gz UMBNAVOQJJVHRU-YFKPBYRVSA-N 0 1 168.204 -1.267 10 0 AAAEMN C[C@@H](CNC(N)=[NH2+])c1nn[n-]n1 307635861 1424853978 /nfs/dbraw/zinc/85/39/78/1424853978.db2.gz SNSHOAAMNPSPDE-VKHMYHEASA-N 0 1 169.192 -1.214 10 0 AAAEMN CC(C)([NH3+])C(=O)NCc1nnn[n-]1 44932612 1424861052 /nfs/dbraw/zinc/86/10/52/1424861052.db2.gz KGVSHXNCCWBVPQ-UHFFFAOYSA-N 0 1 184.203 -1.447 10 0 AAAEMN COC[C@H]([NH3+])C(=O)Nc1nnn[n-]1 307713468 1424881896 /nfs/dbraw/zinc/88/18/96/1424881896.db2.gz BWYIICNEDOBWIC-VKHMYHEASA-N 0 1 186.175 -1.888 10 0 AAAEMN NC(=[NH2+])NCc1nn[n-]n1 52035844 1424890413 /nfs/dbraw/zinc/89/04/13/1424890413.db2.gz IAKOEUXJPZZOCO-UHFFFAOYSA-N 0 1 141.138 -1.817 10 0 AAAEMN C[NH2+][C@@H]1CCN(C(=O)c2nn[n-]n2)C1 150102815 1424894666 /nfs/dbraw/zinc/89/46/66/1424894666.db2.gz IVFOLGNKPRYHJX-RXMQYKEDSA-N 0 1 196.214 -1.366 10 0 AAAEMN C[C@H](NC1=[NH+]CCN1)c1nn[n-]n1 165766273 1424967088 /nfs/dbraw/zinc/96/70/88/1424967088.db2.gz MBAWYRHKIMKMPA-BYPYZUCNSA-N 0 1 181.203 -1.191 10 0 AAAEMN CC(=CC[NH3+])C(=O)NCc1nnn[n-]1 692490805 1425050329 /nfs/dbraw/zinc/05/03/29/1425050329.db2.gz ZYJSCYAAEMQONQ-DJWKRKHSSA-N 0 1 196.214 -1.279 10 0 AAAEMN CN(Cc1ncnn1C)c1nn[nH]n1 707354979 1425055214 /nfs/dbraw/zinc/05/52/14/1425055214.db2.gz ULBHBMGRJLLSAJ-UHFFFAOYSA-N 0 1 194.202 -1.035 10 0 AAAEMN CN(Cc1nnnn1C)c1nn[nH]n1 707352588 1425063406 /nfs/dbraw/zinc/06/34/06/1425063406.db2.gz GUZRHOOWRAOFPN-UHFFFAOYSA-N 0 1 195.190 -1.640 10 0 AAAEMN C[C@]1([NH3+])CCN(C(=O)c2nn[n-]n2)C1 405832174 1425074058 /nfs/dbraw/zinc/07/40/58/1425074058.db2.gz NZYQRHGSICJYIT-ZETCQYMHSA-N 0 1 196.214 -1.237 10 0 AAAEMN CN(CCOCCO)c1nn[nH]n1 693737535 1425139267 /nfs/dbraw/zinc/13/92/67/1425139267.db2.gz FPNQDRZSYYNTRR-UHFFFAOYSA-N 0 1 187.203 -1.355 10 0 AAAEMN C[C@H](C[NH3+])CNC(=O)c1nn[n-]n1 697894999 1425238620 /nfs/dbraw/zinc/23/86/20/1425238620.db2.gz GCJJDQDEXMXCBR-SCSAIBSYSA-N 0 1 184.203 -1.476 10 0 AAAEMN NC(=O)C1CC(Nc2nn[nH]n2)C1 716661802 1425259175 /nfs/dbraw/zinc/25/91/75/1425259175.db2.gz PIJDLEXELCVLTJ-UHFFFAOYSA-N 0 1 182.187 -1.125 10 0 AAAEMN CC(CO)(CO)CNc1nn[nH]n1 693694345 1425321680 /nfs/dbraw/zinc/32/16/80/1425321680.db2.gz CVJVDZAOYQTUME-UHFFFAOYSA-N 0 1 187.203 -1.398 10 0 AAAEMN C[C@H](NC(=O)C=CC[NH3+])c1nnn[n-]1 308590830 1425339864 /nfs/dbraw/zinc/33/98/64/1425339864.db2.gz OSJWNRSVOVHCFX-KQLGLEPJSA-N 0 1 196.214 -1.108 10 0 AAAEMN OC[C@@H]1CN(c2nn[nH]n2)C[C@H]1CO 704779987 1425357550 /nfs/dbraw/zinc/35/75/50/1425357550.db2.gz NHLWABCYNTUMES-WDSKDSINSA-N 0 1 199.214 -1.763 10 0 AAAEMN C[NH2+][C@H](C)[C@@H](C)NC(=O)c1nn[n-]n1 722172486 1425392943 /nfs/dbraw/zinc/39/29/43/1425392943.db2.gz LWHIXUQDBHKLBS-RFZPGFLSSA-N 0 1 198.230 -1.074 10 0 AAAEMN [NH3+]C1CC(CNC(=O)c2nn[n-]n2)C1 715073216 1425425918 /nfs/dbraw/zinc/42/59/18/1425425918.db2.gz JTONBEIVGLGARY-UHFFFAOYSA-N 0 1 196.214 -1.333 10 0 AAAEMN C[C@H]1C[NH2+]C[C@H]1NC(=O)c1nn[n-]n1 721921741 1425517944 /nfs/dbraw/zinc/51/79/44/1425517944.db2.gz UWUWMGHSJIGCHZ-CRCLSJGQSA-N 0 1 196.214 -1.463 10 0 AAAEMN CN(Cc1nnn[n-]1)C(=O)C1C[NH2+]C1 706641744 1425618046 /nfs/dbraw/zinc/61/80/46/1425618046.db2.gz RXKYXMFQCBWZIN-UHFFFAOYSA-N 0 1 196.214 -1.623 10 0 AAAEMN OC[C@@]1(O)CCCN(c2nn[n-]n2)C1 693730771 1425632298 /nfs/dbraw/zinc/63/22/98/1425632298.db2.gz PSIFEDRZLQBGRM-SSDOTTSWSA-N 0 1 199.214 -1.477 10 0 AAAEMN OC[C@@]1(O)CCCN(c2nn[nH]n2)C1 693730771 1425632302 /nfs/dbraw/zinc/63/23/02/1425632302.db2.gz PSIFEDRZLQBGRM-SSDOTTSWSA-N 0 1 199.214 -1.477 10 0 AAAEMN CC[C@H](Nc1nn[nH]n1)C(N)=O 693704501 1425813619 /nfs/dbraw/zinc/81/36/19/1425813619.db2.gz PVGXVYOPODIURU-VKHMYHEASA-N 0 1 170.176 -1.125 10 0 AAAEMN C[NH2+]CCC(=O)N(C)Cc1nnn[n-]1 706612669 1425949950 /nfs/dbraw/zinc/94/99/50/1425949950.db2.gz BXVMSELFGMDROO-UHFFFAOYSA-N 0 1 198.230 -1.232 10 0 AAAEMN O=C(c1nn[n-]n1)N1CC2(C[NH2+]C2)C1 708000281 1425958392 /nfs/dbraw/zinc/95/83/92/1425958392.db2.gz QGZWUQZHNJXHMH-UHFFFAOYSA-N 0 1 194.198 -1.755 10 0 AAAEMN [NH3+]CC=CC(=O)Nc1nn[n-]n1 709762393 1425960422 /nfs/dbraw/zinc/96/04/22/1425960422.db2.gz PHAQUGCALRGCIN-OWOJBTEDSA-N 0 1 168.160 -1.347 10 0 AAAEMN CC1(NC[C@H](O)CO)COC1 1252068155 767112015 /nfs/dbraw/zinc/11/20/15/767112015.db2.gz CWUQYDJEWYTYDT-LURJTMIESA-N 0 1 161.201 -1.282 10 0 AAAEMN O=C(Nc1nnn[n-]1)[C@@]12C[NH2+]C[C@@H]1C2 709767431 1425971597 /nfs/dbraw/zinc/97/15/97/1425971597.db2.gz JIORYMCRRXRIMV-FFWSUHOLSA-N 0 1 194.198 -1.252 10 0 AAAEMN NC(=O)CC(=O)NCCN1CC=CC1 1252481919 767140542 /nfs/dbraw/zinc/14/05/42/767140542.db2.gz JKQIFPGFNGQXHC-UHFFFAOYSA-N 0 1 197.238 -1.150 10 0 AAAEMN CC[C@H](CNC(=O)c1nn[n-]n1)[NH2+]C 722172084 1426043941 /nfs/dbraw/zinc/04/39/41/1426043941.db2.gz IYFSNQLJYBDGTR-RXMQYKEDSA-N 0 1 198.230 -1.073 10 0 AAAEMN C[NH2+][C@@H](C)[C@H](C)NC(=O)c1nn[n-]n1 722172490 1426052504 /nfs/dbraw/zinc/05/25/04/1426052504.db2.gz LWHIXUQDBHKLBS-WHFBIAKZSA-N 0 1 198.230 -1.074 10 0 AAAEMN NC(=O)CC1CN(c2nn[nH]n2)C1 693675718 1426155376 /nfs/dbraw/zinc/15/53/76/1426155376.db2.gz FUOOIEGAYJSBCZ-UHFFFAOYSA-N 0 1 182.187 -1.489 10 0 AAAEMN [NH3+]CC1CN(C(=O)c2nn[n-]n2)C1 712558072 1426304410 /nfs/dbraw/zinc/30/44/10/1426304410.db2.gz LFKVGFOSGDIVSB-UHFFFAOYSA-N 0 1 182.187 -1.770 10 0 AAAEMN C[C@H]1C[C@@H]([NH3+])CN1C(=O)c1nn[n-]n1 702647235 1426380687 /nfs/dbraw/zinc/38/06/87/1426380687.db2.gz MMAJTTDIYJGFQH-CRCLSJGQSA-N 0 1 196.214 -1.239 10 0 AAAEMN C[C@H]1C[C@H]([NH3+])CN1C(=O)c1nn[n-]n1 702647265 1426505873 /nfs/dbraw/zinc/50/58/73/1426505873.db2.gz MMAJTTDIYJGFQH-WHFBIAKZSA-N 0 1 196.214 -1.239 10 0 AAAEMN [NH3+]CC=CC(=O)Nc1nn[n-]n1 709762397 1426520652 /nfs/dbraw/zinc/52/06/52/1426520652.db2.gz PHAQUGCALRGCIN-UPHRSURJSA-N 0 1 168.160 -1.347 10 0 AAAEMN CN(Cc1nnn[n-]1)C(=O)CCC[NH3+] 706614863 1426523756 /nfs/dbraw/zinc/52/37/56/1426523756.db2.gz XTDCGGOUKUMHOW-UHFFFAOYSA-N 0 1 198.230 -1.103 10 0 AAAEMN CC[C@H]([NH2+]C)C(=O)NCc1nnn[n-]1 692054855 1426528875 /nfs/dbraw/zinc/52/88/75/1426528875.db2.gz NBDMHVCFCWLXER-YFKPBYRVSA-N 0 1 198.230 -1.186 10 0 AAAEMN O[C@@H]1CCOC[C@H]1Nc1nn[nH]n1 710898682 1426530252 /nfs/dbraw/zinc/53/02/52/1426530252.db2.gz IPTWOXVOJWRPHZ-RFZPGFLSSA-N 0 1 185.187 -1.239 10 0 AAAEMN COC[C@@H](O)CN(C)c1nn[nH]n1 693728273 1426540602 /nfs/dbraw/zinc/54/06/02/1426540602.db2.gz YABHYJUJMZFLAT-YFKPBYRVSA-N 0 1 187.203 -1.357 10 0 AAAEMN C[C@@]1([NH3+])CCN(C(=O)c2nn[n-]n2)C1 405832171 1426549490 /nfs/dbraw/zinc/54/94/90/1426549490.db2.gz NZYQRHGSICJYIT-SSDOTTSWSA-N 0 1 196.214 -1.237 10 0 AAAEMN CC[C@@H](CNC(=O)c1nn[n-]n1)[NH2+]C 722172085 1426597635 /nfs/dbraw/zinc/59/76/35/1426597635.db2.gz IYFSNQLJYBDGTR-YFKPBYRVSA-N 0 1 198.230 -1.073 10 0 AAAEMN CC1(C(=O)Nc2nnn[n-]2)C[NH2+]C1 709945770 1426624066 /nfs/dbraw/zinc/62/40/66/1426624066.db2.gz MPQUIMHZLCQXCL-UHFFFAOYSA-N 0 1 182.187 -1.252 10 0 AAAEMN CC(=O)NCCN(C)c1nn[nH]n1 693666655 1426659217 /nfs/dbraw/zinc/65/92/17/1426659217.db2.gz OXPGYUCUMZKPAJ-UHFFFAOYSA-N 0 1 184.203 -1.228 10 0 AAAEMN C[C@H]1C[NH2+]C[C@@H]1NC(=O)c1nn[n-]n1 721921748 1426688755 /nfs/dbraw/zinc/68/87/55/1426688755.db2.gz UWUWMGHSJIGCHZ-WHFBIAKZSA-N 0 1 196.214 -1.463 10 0 AAAEMN CCN(Cc1nnn[n-]1)C(=O)C[NH3+] 706944847 1426691341 /nfs/dbraw/zinc/69/13/41/1426691341.db2.gz PCWHGRWBIBTUJD-UHFFFAOYSA-N 0 1 184.203 -1.493 10 0 AAAEMN [NH3+]C[C@H]1C[C@@H]1C(=O)NCc1nnn[n-]1 715077247 1426702527 /nfs/dbraw/zinc/70/25/27/1426702527.db2.gz CIJCUUWYJXUDST-UHNVWZDZSA-N 0 1 196.214 -1.589 10 0 AAAEMN CC[NH2+]CC(=O)N(C)Cc1nnn[n-]1 706612644 1426715246 /nfs/dbraw/zinc/71/52/46/1426715246.db2.gz BPZXHLSITYWCCU-UHFFFAOYSA-N 0 1 198.230 -1.232 10 0 AAAEMN O=C(NC[C@H]1CC[NH2+]1)c1nn[n-]n1 724927276 1426903452 /nfs/dbraw/zinc/90/34/52/1426903452.db2.gz UBNICEWTCXXWLE-SCSAIBSYSA-N 0 1 182.187 -1.709 10 0 AAAEMN CC[NH2+][C@@H](C)C(=O)NCc1nnn[n-]1 707917577 1426912425 /nfs/dbraw/zinc/91/24/25/1426912425.db2.gz IQAVWKHEXZNELV-YFKPBYRVSA-N 0 1 198.230 -1.186 10 0 AAAEMN CN(Cc1nn[n-]n1)C(=[NH2+])NO 706734835 1426927640 /nfs/dbraw/zinc/92/76/40/1426927640.db2.gz DWKFLBHDXCGTKI-UHFFFAOYSA-N 0 1 171.164 -1.455 10 0 AAAEMN OC[C@H]1CN(c2nn[nH]n2)C[C@@H]1CO 704779981 1426928652 /nfs/dbraw/zinc/92/86/52/1426928652.db2.gz NHLWABCYNTUMES-PHDIDXHHSA-N 0 1 199.214 -1.763 10 0 AAAEMN C[NH2+][C@@H](C)[C@@H](C)NC(=O)c1nn[n-]n1 722172482 1427018900 /nfs/dbraw/zinc/01/89/00/1427018900.db2.gz LWHIXUQDBHKLBS-CRCLSJGQSA-N 0 1 198.230 -1.074 10 0 AAAEMN [NH2+]=c1nn[n-]n1CCN1CCC1 642852393 1427230449 /nfs/dbraw/zinc/23/04/49/1427230449.db2.gz RJWWNSJDUUTAJI-UHFFFAOYSA-N 0 1 168.204 -1.209 10 0 AAAEMN C[C@]1(CO)C[C@@H](O)CN1c1nn[nH]n1 699236021 1427322823 /nfs/dbraw/zinc/32/28/23/1427322823.db2.gz MUNBTAJASDIJKK-IYSWYEEDSA-N 0 1 199.214 -1.478 10 0 AAAEMN NC(=O)CN(CC(N)=O)c1nn[nH]n1 693756638 1427341565 /nfs/dbraw/zinc/34/15/65/1427341565.db2.gz NOZWBJIWGHCNKC-UHFFFAOYSA-N 0 1 199.174 -3.023 10 0 AAAEMN COC[C@H](C[NH3+])NCc1nnn[n-]1 708765953 1427346207 /nfs/dbraw/zinc/34/62/07/1427346207.db2.gz MNSQCWKCHOIREG-YFKPBYRVSA-N 0 1 186.219 -1.737 10 0 AAAEMN CO[C@@H]1CN(c2nn[nH]n2)C[C@@H]1O 720438658 1427354651 /nfs/dbraw/zinc/35/46/51/1427354651.db2.gz HWZRHKAYPIRWHB-CRCLSJGQSA-N 0 1 185.187 -1.604 10 0 AAAEMN CNC(=O)CN(C)c1nn[nH]n1 703545983 1427457311 /nfs/dbraw/zinc/45/73/11/1427457311.db2.gz ADYBJMNCBMHWIW-UHFFFAOYSA-N 0 1 170.176 -1.618 10 0 AAAEMN [NH3+][C@@H]1CCO[C@H]1C(=O)Nc1nnn[n-]1 709919032 1427461421 /nfs/dbraw/zinc/46/14/21/1427461421.db2.gz SSJWJKTXAILQRT-QWWZWVQMSA-N 0 1 198.186 -1.746 10 0 AAAEMN [NH3+]CCNC(=O)C(=O)Nc1nnn[n-]1 709953742 1427493299 /nfs/dbraw/zinc/49/32/99/1427493299.db2.gz ATYFWNJKFCAUOO-UHFFFAOYSA-N 0 1 199.174 -2.787 10 0 AAAEMN [NH3+]C[C@H]1C[C@@H]1C(=O)Nc1nnn[n-]1 715193997 1427520391 /nfs/dbraw/zinc/52/03/91/1427520391.db2.gz DNROKIFADZJXFA-DMTCNVIQSA-N 0 1 182.187 -1.267 10 0 AAAEMN [NH3+][C@H]1CCOC[C@@H]1OCc1nnn[n-]1 686564078 1427555106 /nfs/dbraw/zinc/55/51/06/1427555106.db2.gz IVAKKHIFVNGMRC-WDSKDSINSA-N 0 1 199.214 -1.168 10 0 AAAEMN C[C@@H](O)[C@@H](O)CNc1nn[nH]n1 717401796 1427556360 /nfs/dbraw/zinc/55/63/60/1427556360.db2.gz PZRPKRRKKGSGPP-DMTCNVIQSA-N 0 1 173.176 -1.647 10 0 AAAEMN C[C@H](C(N)=O)N(C)c1nn[nH]n1 711113050 1427560007 /nfs/dbraw/zinc/56/00/07/1427560007.db2.gz OUVUFVMWELPXNS-GSVOUGTGSA-N 0 1 170.176 -1.490 10 0 AAAEMN C(C[NH2+][C@@H]1CNOC1)Cc1nn[n-]n1 705630426 1427945988 /nfs/dbraw/zinc/94/59/88/1427945988.db2.gz GPJLAVMTJRXBHR-ZCFIWIBFSA-N 0 1 198.230 -1.375 10 0 AAAEMN C[NH2+][C@H](C)[C@H](C)NC(=O)c1nn[n-]n1 722172488 1427961069 /nfs/dbraw/zinc/96/10/69/1427961069.db2.gz LWHIXUQDBHKLBS-UHNVWZDZSA-N 0 1 198.230 -1.074 10 0 AAAEMN CCNC(=O)NCCNc1nn[nH]n1 693755911 1427961215 /nfs/dbraw/zinc/96/12/15/1427961215.db2.gz LKKWHDVXIGZHCA-UHFFFAOYSA-N 0 1 199.218 -1.069 10 0 AAAEMN [NH3+]C[C@@H]1C[C@H]1C(=O)Nc1nnn[n-]1 715194002 1427985861 /nfs/dbraw/zinc/98/58/61/1427985861.db2.gz DNROKIFADZJXFA-IUYQGCFVSA-N 0 1 182.187 -1.267 10 0 AAAEMN C[C@H]1CO[C@@H](CO)CN1c1nn[nH]n1 693703927 1427996177 /nfs/dbraw/zinc/99/61/77/1427996177.db2.gz NKJOFUBDNBTUKU-NTSWFWBYSA-N 0 1 199.214 -1.214 10 0 AAAEMN [NH3+][C@H]1C[C@@H](C(=O)NCc2nnn[n-]2)C1 703458484 1428140927 /nfs/dbraw/zinc/14/09/27/1428140927.db2.gz JIVXGEJWWWXNOW-SYDPRGILSA-N 0 1 196.214 -1.447 10 0 AAAEMN CN(C)C(=O)CN(C)c1nn[nH]n1 693680076 1428179528 /nfs/dbraw/zinc/17/95/28/1428179528.db2.gz JWVUGGIXYYLYJP-UHFFFAOYSA-N 0 1 184.203 -1.276 10 0 AAAEMN C[C@H](CC(N)=O)Nc1nn[nH]n1 693659685 1428275991 /nfs/dbraw/zinc/27/59/91/1428275991.db2.gz PRCFJWOVGAGLQB-GSVOUGTGSA-N 0 1 170.176 -1.125 10 0 AAAEMN NC(=O)COCCNc1nn[nH]n1 693727056 1428376341 /nfs/dbraw/zinc/37/63/41/1428376341.db2.gz BGYSZXLVHIFESW-UHFFFAOYSA-N 0 1 186.175 -1.887 10 0 AAAEMN C[C@H](C[NH2+][C@H]1CNOC1)c1nn[n-]n1 703367295 1428651462 /nfs/dbraw/zinc/65/14/62/1428651462.db2.gz WCAHKXPTFBGSQY-RITPCOANSA-N 0 1 198.230 -1.204 10 0 AAAEMN [NH2+]=c1nn[n-]n1C12CCN(CC1)C2 715690312 1428864038 /nfs/dbraw/zinc/86/40/38/1428864038.db2.gz UAGOWYJPMCQSRM-UHFFFAOYSA-N 0 1 180.215 -1.110 10 0 AAAEMN CN(Cc1nnn[n-]1)C(=O)C[NH+](C)C 706411385 1428890721 /nfs/dbraw/zinc/89/07/21/1428890721.db2.gz XDRUXBFNSMOIKW-UHFFFAOYSA-N 0 1 198.230 -1.280 10 0 AAAEMN [NH3+]C[C@@H]1C[C@H]1C(=O)NCc1nnn[n-]1 715077245 1428977359 /nfs/dbraw/zinc/97/73/59/1428977359.db2.gz CIJCUUWYJXUDST-CRCLSJGQSA-N 0 1 196.214 -1.589 10 0 AAAEMN CN1CCN(c2nnn[n-]2)C[C@H]1CO 687624754 1429002827 /nfs/dbraw/zinc/00/28/27/1429002827.db2.gz BZENEKVOTGAKTI-LURJTMIESA-N 0 1 198.230 -1.688 10 0 AAAEMN C[N@@H+]1CCN(c2nnn[n-]2)C[C@H]1CO 687624754 1429002829 /nfs/dbraw/zinc/00/28/29/1429002829.db2.gz BZENEKVOTGAKTI-LURJTMIESA-N 0 1 198.230 -1.688 10 0 AAAEMN C[N@H+]1CCN(c2nnn[n-]2)C[C@H]1CO 687624754 1429002834 /nfs/dbraw/zinc/00/28/34/1429002834.db2.gz BZENEKVOTGAKTI-LURJTMIESA-N 0 1 198.230 -1.688 10 0 AAAEMN C1CC2(C[NH2+]1)CN(Cc1nnn[n-]1)C2 724043296 1429046643 /nfs/dbraw/zinc/04/66/43/1429046643.db2.gz VCSGUPLPMLLMAO-UHFFFAOYSA-N 0 1 194.242 -1.005 10 0 AAAEMN [NH3+][C@@H]1CCO[C@@H]1C(=O)Nc1nnn[n-]1 709919029 1429123172 /nfs/dbraw/zinc/12/31/72/1429123172.db2.gz SSJWJKTXAILQRT-DMTCNVIQSA-N 0 1 198.186 -1.746 10 0 AAAEMN OC[C@]1(O)CCCN(c2nn[nH]n2)C1 693730774 1429130406 /nfs/dbraw/zinc/13/04/06/1429130406.db2.gz PSIFEDRZLQBGRM-ZETCQYMHSA-N 0 1 199.214 -1.477 10 0 AAAEMN O=C(N[C@H]1C[NH2+]C[C@H]1O)c1nn[n-]n1 699899454 1429133187 /nfs/dbraw/zinc/13/31/87/1429133187.db2.gz KVLKRFQITQRYLJ-IUYQGCFVSA-N 0 1 198.186 -2.738 10 0 AAAEMN OC[C@@H]1CN(c2nn[nH]n2)CC[C@H]1O 703365966 1429162679 /nfs/dbraw/zinc/16/26/79/1429162679.db2.gz RZTHUKJIHXSEEA-NTSWFWBYSA-N 0 1 199.214 -1.621 10 0 AAAEMN [NH3+][C@@H]1CCOC[C@H]1OCc1nnn[n-]1 686564076 1429208617 /nfs/dbraw/zinc/20/86/17/1429208617.db2.gz IVAKKHIFVNGMRC-PHDIDXHHSA-N 0 1 199.214 -1.168 10 0 AAAEMN COCC1(O)CN(c2nn[nH]n2)C1 693703940 1429326971 /nfs/dbraw/zinc/32/69/71/1429326971.db2.gz OCOPUELOEPCUQD-UHFFFAOYSA-N 0 1 185.187 -1.603 10 0 AAAEMN COC(=O)[C@@H](C[NH3+])c1nn[n-]n1 260998160 1429362774 /nfs/dbraw/zinc/36/27/74/1429362774.db2.gz SBGUHPRILISCCE-VKHMYHEASA-N 0 1 171.160 -1.585 10 0 AAAEMN [NH3+][C@H](C(=O)Nc1nnn[n-]1)C1CC1 709946428 1429367236 /nfs/dbraw/zinc/36/72/36/1429367236.db2.gz UYZXKFNEOKRCMV-BYPYZUCNSA-N 0 1 182.187 -1.125 10 0 AAAEMN CCN(CC(=O)NC)c1nn[nH]n1 693691843 1429429805 /nfs/dbraw/zinc/42/98/05/1429429805.db2.gz LYMVRQWGBOXYSI-UHFFFAOYSA-N 0 1 184.203 -1.228 10 0 AAAEMN CC[C@@H](Nc1nn[nH]n1)C(N)=O 693704500 1429433118 /nfs/dbraw/zinc/43/31/18/1429433118.db2.gz PVGXVYOPODIURU-GSVOUGTGSA-N 0 1 170.176 -1.125 10 0 AAAEMN [NH3+][C@H]1CN(c2nnn[n-]2)C1=O 196835454 1429488815 /nfs/dbraw/zinc/48/88/15/1429488815.db2.gz GBIYYQFNXQBOOA-REOHCLBHSA-N 0 1 154.133 -2.126 10 0 AAAEMN OCC1=CCN2C[C@@H](O)[C@@H](O)[C@@H]12 4098641 560195957 /nfs/dbraw/zinc/19/59/57/560195957.db2.gz VMWCRDCGNVMCGJ-BWZBUEFSSA-N 0 1 171.196 -1.675 10 0 in-vitro AAAEMN C[NH+](C)C[C@H](N)C(=O)Nc1nnn[n-]1 709762841 1429636136 /nfs/dbraw/zinc/63/61/36/1429636136.db2.gz ZISQIOJDKKFGSY-BYPYZUCNSA-N 0 1 199.218 -1.973 10 0 AAAEMN CC[C@@H]([NH2+]C)C(=O)NCc1nnn[n-]1 692054853 1429649258 /nfs/dbraw/zinc/64/92/58/1429649258.db2.gz NBDMHVCFCWLXER-RXMQYKEDSA-N 0 1 198.230 -1.186 10 0 AAAEMN CC(C)N(CC(N)=O)c1nn[nH]n1 693662184 1429708621 /nfs/dbraw/zinc/70/86/21/1429708621.db2.gz FFULSQCPDOGWFW-UHFFFAOYSA-N 0 1 184.203 -1.100 10 0 AAAEMN NC(=O)[C@]1(O)CCN(c2nn[nH]n2)C1 693729356 1429781806 /nfs/dbraw/zinc/78/18/06/1429781806.db2.gz HNDGNXZCDKNGDU-LURJTMIESA-N 0 1 198.186 -2.374 10 0 AAAEMN c1ncn(CCNc2nn[nH]n2)n1 693660532 1429865750 /nfs/dbraw/zinc/86/57/50/1429865750.db2.gz VLRBNSKTQKXGEX-UHFFFAOYSA-N 0 1 180.175 -1.097 10 0 AAAEMN C[C@H](C[NH3+])C(=O)N(C)Cc1nnn[n-]1 706612636 1429908683 /nfs/dbraw/zinc/90/86/83/1429908683.db2.gz BLYIJVNGUQOUIF-RXMQYKEDSA-N 0 1 198.230 -1.247 10 0 AAAEMN C(C[NH2+][C@H]1CNOC1)Cc1nn[n-]n1 705630424 1429945576 /nfs/dbraw/zinc/94/55/76/1429945576.db2.gz GPJLAVMTJRXBHR-LURJTMIESA-N 0 1 198.230 -1.375 10 0 AAAEMN C[C@@H]([NH2+][C@@H]1CNOC1)c1nnn[n-]1 703334732 1429947013 /nfs/dbraw/zinc/94/70/13/1429947013.db2.gz MZVLATSWGJRPGL-RFZPGFLSSA-N 0 1 184.203 -1.246 10 0 AAAEMN C[C@H](NC(N)=[NH2+])c1nn[n-]n1 52035802 1429957155 /nfs/dbraw/zinc/95/71/55/1429957155.db2.gz IWWPCEVVKLXHRI-REOHCLBHSA-N 0 1 155.165 -1.256 10 0 AAAEMN C[C@H](O)[C@H](O)CNc1nn[nH]n1 717401798 1429999277 /nfs/dbraw/zinc/99/92/77/1429999277.db2.gz PZRPKRRKKGSGPP-IUYQGCFVSA-N 0 1 173.176 -1.647 10 0 AAAEMN CN(C)C(=O)NCCNc1nn[nH]n1 693694790 1429999319 /nfs/dbraw/zinc/99/93/19/1429999319.db2.gz DPAVHNWSZZKACV-UHFFFAOYSA-N 0 1 199.218 -1.117 10 0 AAAEMN OC[C@@H](O)CNCc1ccncn1 85246645 1169120511 /nfs/dbraw/zinc/12/05/11/1169120511.db2.gz IJGONJWNDNKHSR-QMMMGPOBSA-N 0 1 183.211 -1.081 10 0 AAAEMN OC[C@@H](O)CNCc1cnccn1 85247226 1169120950 /nfs/dbraw/zinc/12/09/50/1169120950.db2.gz RRUCWNHJIJGARI-QMMMGPOBSA-N 0 1 183.211 -1.081 10 0 AAAEMN CNC(=O)CCc1nn[nH]n1 95315370 1169129760 /nfs/dbraw/zinc/12/97/60/1169129760.db2.gz FRIHEYSZJXRKRU-UHFFFAOYSA-N 0 1 155.161 -1.122 10 0 AAAEMN NC(=O)NCCNC(=O)c1cnn[nH]1 96731268 1169132124 /nfs/dbraw/zinc/13/21/24/1169132124.db2.gz GYIKRQNQDGNNKV-UHFFFAOYSA-N 0 1 198.186 -1.797 10 0 AAAEMN N[C@H]1CNCCC1=O 96032750 1169132304 /nfs/dbraw/zinc/13/23/04/1169132304.db2.gz IAXUMYWOMSXFQQ-BYPYZUCNSA-N 0 1 114.148 -1.124 10 0 AAAEMN N[C@@H]1CNCCC1=O 96032751 1169132779 /nfs/dbraw/zinc/13/27/79/1169132779.db2.gz IAXUMYWOMSXFQQ-SCSAIBSYSA-N 0 1 114.148 -1.124 10 0 AAAEMN CN1CCN(CCO)[C@H](CO)C1 107124845 1169141564 /nfs/dbraw/zinc/14/15/64/1169141564.db2.gz BGVDCGQSNPCIOK-QMMMGPOBSA-N 0 1 174.244 -1.413 10 0 AAAEMN NC(=O)NCCNC(=O)c1ncn[nH]1 125747989 1169172931 /nfs/dbraw/zinc/17/29/31/1169172931.db2.gz RFGVBMZRVUCZCI-UHFFFAOYSA-N 0 1 198.186 -1.797 10 0 AAAEMN NC(=O)NCCNC(=O)c1nc[nH]n1 125747989 1169172933 /nfs/dbraw/zinc/17/29/33/1169172933.db2.gz RFGVBMZRVUCZCI-UHFFFAOYSA-N 0 1 198.186 -1.797 10 0 AAAEMN NC(=O)[C@@H](N)Cn1cnc(C2CC2)n1 379532642 673962713 /nfs/dbraw/zinc/96/27/13/673962713.db2.gz JPSQRIHUEUYYJL-LURJTMIESA-N 0 1 195.226 -1.032 10 0 AAAEMN COCC(=O)C[C@@H](N)C(N)=O 231692575 673972287 /nfs/dbraw/zinc/97/22/87/673972287.db2.gz KPLSGEKTFIUETH-RXMQYKEDSA-N 0 1 160.173 -1.595 10 0 AAAEMN COCC(=O)C[C@H](N)C(N)=O 231692578 673972297 /nfs/dbraw/zinc/97/22/97/673972297.db2.gz KPLSGEKTFIUETH-YFKPBYRVSA-N 0 1 160.173 -1.595 10 0 AAAEMN CN1CCN(CCO)[C@@H](CO)C1 140200028 1169199094 /nfs/dbraw/zinc/19/90/94/1169199094.db2.gz BGVDCGQSNPCIOK-MRVPVSSYSA-N 0 1 174.244 -1.413 10 0 AAAEMN CN1CCN(CCO)C[C@H]1CO 140306117 1169199814 /nfs/dbraw/zinc/19/98/14/1169199814.db2.gz PIGUJPMMYBPWAE-QMMMGPOBSA-N 0 1 174.244 -1.413 10 0 AAAEMN CCN(Cc1nnn[n-]1)C(=O)[C@H](C)[NH3+] 707107558 1430019943 /nfs/dbraw/zinc/01/99/43/1430019943.db2.gz ZEEAUZUGENXJTF-YFKPBYRVSA-N 0 1 198.230 -1.105 10 0 AAAEMN CNC(=O)[C@]1(COC)CNCCO1 710833918 673996592 /nfs/dbraw/zinc/99/65/92/673996592.db2.gz YWGNJZMKNGKREL-MRVPVSSYSA-N 0 1 188.227 -1.263 10 0 AAAEMN CN(C[C@@H](O)CO)[C@@H]1COC[C@H]1O 709622794 673994142 /nfs/dbraw/zinc/99/41/42/673994142.db2.gz PRQDGAAPTPLNAI-BWZBUEFSSA-N 0 1 191.227 -1.969 10 0 AAAEMN CNC(=O)[C@@]1(COC)CNCCO1 710833921 673996900 /nfs/dbraw/zinc/99/69/00/673996900.db2.gz YWGNJZMKNGKREL-QMMMGPOBSA-N 0 1 188.227 -1.263 10 0 AAAEMN Cn1cnc(CCNc2nn[nH]n2)n1 693694104 1430031508 /nfs/dbraw/zinc/03/15/08/1430031508.db2.gz AZLQEBVAFSRRSC-UHFFFAOYSA-N 0 1 194.202 -1.017 10 0 AAAEMN CN(Cc1nnn[n-]1)C(=O)C(C)(C)[NH3+] 706613991 1430036371 /nfs/dbraw/zinc/03/63/71/1430036371.db2.gz PIOWJRYOJCQWNZ-UHFFFAOYSA-N 0 1 198.230 -1.105 10 0 AAAEMN CNC(=O)NCC(=O)Nc1c[nH]nn1 819488025 674030203 /nfs/dbraw/zinc/03/02/03/674030203.db2.gz KYRRYBMLZAUXKS-UHFFFAOYSA-N 0 1 198.186 -1.328 10 0 AAAEMN [NH3+][C@H]1C[C@H](C(=O)NCc2nnn[n-]2)C1 693564586 1430063301 /nfs/dbraw/zinc/06/33/01/1430063301.db2.gz JIVXGEJWWWXNOW-URHBZAFASA-N 0 1 196.214 -1.447 10 0 AAAEMN NC(=O)CONC(=O)c1cc[nH]n1 162740070 1169264153 /nfs/dbraw/zinc/26/41/53/1169264153.db2.gz KYVGVUIWHMETML-UHFFFAOYSA-N 0 1 184.155 -1.444 10 0 AAAEMN NC(=O)CONC(=O)c1cnn[nH]1 162748000 1169265340 /nfs/dbraw/zinc/26/53/40/1169265340.db2.gz NNWFPMCLBRPAIP-UHFFFAOYSA-N 0 1 185.143 -2.049 10 0 AAAEMN C[C@H](CN(C)C)NS(N)(=O)=O 163216089 1169267226 /nfs/dbraw/zinc/26/72/26/1169267226.db2.gz WOHKZMJJJSXYGD-RXMQYKEDSA-N 0 1 181.261 -1.270 10 0 AAAEMN CCCN(CC(N)=O)C[C@@H](O)CO 930559613 674053507 /nfs/dbraw/zinc/05/35/07/674053507.db2.gz IYQLXMIPNBNSJO-SSDOTTSWSA-N 0 1 190.243 -1.463 10 0 AAAEMN CN(C[C@@H](O)CO)C(C)(C)C(N)=O 930596315 674055318 /nfs/dbraw/zinc/05/53/18/674055318.db2.gz JQHAVQLPDJYMTN-ZCFIWIBFSA-N 0 1 190.243 -1.465 10 0 AAAEMN C[C@@H]1[C@H](NS(N)(=O)=O)CCN1C 719352866 674064021 /nfs/dbraw/zinc/06/40/21/674064021.db2.gz ZCEJJJAVHRXJPU-PHDIDXHHSA-N 0 1 193.272 -1.128 10 0 AAAEMN C[C@H]1[C@@H](NS(N)(=O)=O)CCN1C 719352868 674064046 /nfs/dbraw/zinc/06/40/46/674064046.db2.gz ZCEJJJAVHRXJPU-WDSKDSINSA-N 0 1 193.272 -1.128 10 0 AAAEMN C[C@H]1[C@H](NS(N)(=O)=O)CCN1C 719352865 674064081 /nfs/dbraw/zinc/06/40/81/674064081.db2.gz ZCEJJJAVHRXJPU-NTSWFWBYSA-N 0 1 193.272 -1.128 10 0 AAAEMN C[C@@H]1[C@@H](NS(N)(=O)=O)CCN1C 719352867 674064712 /nfs/dbraw/zinc/06/47/12/674064712.db2.gz ZCEJJJAVHRXJPU-RITPCOANSA-N 0 1 193.272 -1.128 10 0 AAAEMN CN1CCN(C2CN(CCO)C2)CC1 211696294 1169326753 /nfs/dbraw/zinc/32/67/53/1169326753.db2.gz UGPPHELQFUTLFH-UHFFFAOYSA-N 0 1 199.298 -1.090 10 0 AAAEMN O[C@H]1CCOC[C@@H]1Nc1nn[nH]n1 710898685 1430139448 /nfs/dbraw/zinc/13/94/48/1430139448.db2.gz IPTWOXVOJWRPHZ-WHFBIAKZSA-N 0 1 185.187 -1.239 10 0 AAAEMN [NH3+]C[C@H](O)c1nn[n-]n1 211654819 1430149678 /nfs/dbraw/zinc/14/96/78/1430149678.db2.gz OWTGGMKCEONUIW-REOHCLBHSA-N 0 1 129.123 -1.808 10 0 AAAEMN [NH3+][C@@H]1COCC[C@@H]1OCc1nnn[n-]1 724849413 1430166045 /nfs/dbraw/zinc/16/60/45/1430166045.db2.gz KDAROAZCJLFXFX-RITPCOANSA-N 0 1 199.214 -1.168 10 0 AAAEMN C[C@@H](O)CN(CCO)c1nn[nH]n1 693704494 1430183399 /nfs/dbraw/zinc/18/33/99/1430183399.db2.gz PPSCAIMGYPYICY-RXMQYKEDSA-N 0 1 187.203 -1.621 10 0 AAAEMN COC[C@@H](CO)Nc1nn[nH]n1 693743462 1430191995 /nfs/dbraw/zinc/19/19/95/1430191995.db2.gz AETFAAOZEZDWGS-SCSAIBSYSA-N 0 1 173.176 -1.381 10 0 AAAEMN O=C(N[C@@H]1C[NH2+]C[C@H]1O)c1nn[n-]n1 699899457 1430214163 /nfs/dbraw/zinc/21/41/63/1430214163.db2.gz KVLKRFQITQRYLJ-QWWZWVQMSA-N 0 1 198.186 -2.738 10 0 AAAEMN OC[C@@H](O)CNCc1cccnn1 236512970 1169417915 /nfs/dbraw/zinc/41/79/15/1169417915.db2.gz UAQXVEHALIBXOU-QMMMGPOBSA-N 0 1 183.211 -1.081 10 0 AAAEMN C[C@@H]1CN(C(=O)C(=O)N(C)C)CCN1 238804915 1169421854 /nfs/dbraw/zinc/42/18/54/1169421854.db2.gz CUGDSNHHSDFQCH-SSDOTTSWSA-N 0 1 199.254 -1.105 10 0 AAAEMN C[C@@H]1C[C@H]([NH3+])CN1C(=O)c1nn[n-]n1 702647251 1430230654 /nfs/dbraw/zinc/23/06/54/1430230654.db2.gz MMAJTTDIYJGFQH-UHNVWZDZSA-N 0 1 196.214 -1.239 10 0 AAAEMN C[C@@H](O)C(=O)NCc1c[nH]nn1 306374611 1169475148 /nfs/dbraw/zinc/47/51/48/1169475148.db2.gz KPOJFDOPEUYVQF-SCSAIBSYSA-N 0 1 170.172 -1.198 10 0 AAAEMN O=C(NCc1nnc[n-]1)[C@@H]1CC[NH2+]1 307481587 1169523419 /nfs/dbraw/zinc/52/34/19/1169523419.db2.gz PWNVXAGYASPRHO-YFKPBYRVSA-N 0 1 181.199 -1.217 10 0 AAAEMN NC(=O)[C@@]1(O)CCN(CCF)C1 307606581 1169530924 /nfs/dbraw/zinc/53/09/24/1169530924.db2.gz AKBGCLDOIRBUBD-SSDOTTSWSA-N 0 1 176.191 -1.122 10 0 AAAEMN NC(=O)[C@]1(O)CCN(CCF)C1 307606585 1169531364 /nfs/dbraw/zinc/53/13/64/1169531364.db2.gz AKBGCLDOIRBUBD-ZETCQYMHSA-N 0 1 176.191 -1.122 10 0 AAAEMN NC(=O)CNC(=O)[C@@H]1CC1[N+](=O)[O-] 379355138 1169572120 /nfs/dbraw/zinc/57/21/20/1169572120.db2.gz KNTNGMTWSAQZRN-QWWZWVQMSA-N 0 1 187.155 -1.747 10 0 AAAEMN COC(=O)[C@H](O)CN[C@@H](C)C(N)=O 379347451 1169572961 /nfs/dbraw/zinc/57/29/61/1169572961.db2.gz AEYRDWJXELCLJR-CRCLSJGQSA-N 0 1 190.199 -2.016 10 0 AAAEMN COC(=O)[C@@H](O)CN[C@@H](C)C(N)=O 379347458 1169573424 /nfs/dbraw/zinc/57/34/24/1169573424.db2.gz AEYRDWJXELCLJR-WHFBIAKZSA-N 0 1 190.199 -2.016 10 0 AAAEMN COC(=O)[C@@H](O)CN1CC(CO)C1 388212983 1169621484 /nfs/dbraw/zinc/62/14/84/1169621484.db2.gz SVEHRGVSMISQEN-ZETCQYMHSA-N 0 1 189.211 -1.556 10 0 AAAEMN COC(=O)[C@H](O)CN1CC(CO)C1 388212957 1169621913 /nfs/dbraw/zinc/62/19/13/1169621913.db2.gz SVEHRGVSMISQEN-SSDOTTSWSA-N 0 1 189.211 -1.556 10 0 AAAEMN CC(=O)NCC(=O)NCc1c[nH]nn1 398369576 1169665802 /nfs/dbraw/zinc/66/58/02/1169665802.db2.gz NVCNPTNTRUWZRB-UHFFFAOYSA-N 0 1 197.198 -1.443 10 0 AAAEMN CCOC(=O)C(=O)NCc1c[nH]nn1 398345505 1169667097 /nfs/dbraw/zinc/66/70/97/1169667097.db2.gz PEXKLZGFUKRIQA-UHFFFAOYSA-N 0 1 198.182 -1.016 10 0 AAAEMN Cn1nnc(C(=O)Nc2nc[nH]n2)n1 606267403 1169693214 /nfs/dbraw/zinc/69/32/14/1169693214.db2.gz ZIFVGBOAOBHQOQ-UHFFFAOYSA-N 0 1 194.158 -1.420 10 0 AAAEMN O=C(N[C@H]1CCNC1=O)c1ncn[nH]1 606267918 1169693473 /nfs/dbraw/zinc/69/34/73/1169693473.db2.gz ARCBKBAJAFCOJV-BYPYZUCNSA-N 0 1 195.182 -1.577 10 0 AAAEMN O=C(N[C@H]1CCNC1=O)c1nc[nH]n1 606267918 1169693476 /nfs/dbraw/zinc/69/34/76/1169693476.db2.gz ARCBKBAJAFCOJV-BYPYZUCNSA-N 0 1 195.182 -1.577 10 0 AAAEMN CN1CC(C(=O)NCC(N)=O)=NC1=O 708375241 1169721093 /nfs/dbraw/zinc/72/10/93/1169721093.db2.gz BTAPCRVDXUZGGO-UHFFFAOYSA-N 0 1 198.182 -1.659 10 0 AAAEMN COC(CN(C)C[C@@H](O)CO)OC 714604854 1169737799 /nfs/dbraw/zinc/73/77/99/1169737799.db2.gz BFETVTKRVAVYOK-SSDOTTSWSA-N 0 1 193.243 -1.110 10 0 AAAEMN COC(CN(C)C[C@H](O)CO)OC 714604857 1169738583 /nfs/dbraw/zinc/73/85/83/1169738583.db2.gz BFETVTKRVAVYOK-ZETCQYMHSA-N 0 1 193.243 -1.110 10 0 AAAEMN CNC(=O)CN1C[C@H]2C(=O)OC[C@H]2C1 1261812481 1170120282 /nfs/dbraw/zinc/12/02/82/1170120282.db2.gz OKMAVGPRKWRYNR-RNFRBKRXSA-N 0 1 198.222 -1.163 10 0 AAAEMN O=C(CCc1nn[nH]n1)N1CC(O)C1 1261852357 1170121311 /nfs/dbraw/zinc/12/13/11/1170121311.db2.gz ALBVATLWVYSKFN-UHFFFAOYSA-N 0 1 197.198 -1.665 10 0 AAAEMN CNC(=O)CN1CC2(CN(C)C2)C1 1278011670 1170165291 /nfs/dbraw/zinc/16/52/91/1170165291.db2.gz YHQZBKSXQIMKIA-UHFFFAOYSA-N 0 1 183.255 -1.020 10 0 AAAEMN CC(=O)NC[C@@H](CO)NCC(N)=O 1278035604 1170165390 /nfs/dbraw/zinc/16/53/90/1170165390.db2.gz TUVHZENHSJXBOU-LURJTMIESA-N 0 1 189.215 -2.442 10 0 AAAEMN CC(=O)NC[C@H](CO)NCC(N)=O 1278035605 1170166297 /nfs/dbraw/zinc/16/62/97/1170166297.db2.gz TUVHZENHSJXBOU-ZCFIWIBFSA-N 0 1 189.215 -2.442 10 0 AAAEMN O=C(CCc1nn[nH]n1)NCCCO 1290708641 1170170359 /nfs/dbraw/zinc/17/03/59/1170170359.db2.gz AXUHDZYSAFHZCK-UHFFFAOYSA-N 0 1 199.214 -1.369 10 0 AAAEMN C/C=C/[C@H](O)C(=O)NCc1nn[nH]n1 1292873693 1170170565 /nfs/dbraw/zinc/17/05/65/1170170565.db2.gz UDWGPCCTQXMWHV-HRJJCQLASA-N 0 1 197.198 -1.247 10 0 AAAEMN C/C=C/[C@@H](O)C(=O)NCc1nn[nH]n1 1292873696 1170170974 /nfs/dbraw/zinc/17/09/74/1170170974.db2.gz UDWGPCCTQXMWHV-WVSAJJKCSA-N 0 1 197.198 -1.247 10 0 AAAEMN C[C@H](CO)NC(=O)CCc1nn[nH]n1 1290719244 1170171715 /nfs/dbraw/zinc/17/17/15/1170171715.db2.gz XIIFYQMPTIXXSX-RXMQYKEDSA-N 0 1 199.214 -1.371 10 0 AAAEMN C[C@@H](CO)NC(=O)CCc1nn[nH]n1 1290719245 1170172197 /nfs/dbraw/zinc/17/21/97/1170172197.db2.gz XIIFYQMPTIXXSX-YFKPBYRVSA-N 0 1 199.214 -1.371 10 0 AAAEMN C/C=C\[C@H](O)C(=O)NCc1nn[nH]n1 1292873694 1170172211 /nfs/dbraw/zinc/17/22/11/1170172211.db2.gz UDWGPCCTQXMWHV-KQLGLEPJSA-N 0 1 197.198 -1.247 10 0 AAAEMN C/C=C\[C@@H](O)C(=O)NCc1nn[nH]n1 1292873695 1170172270 /nfs/dbraw/zinc/17/22/70/1170172270.db2.gz UDWGPCCTQXMWHV-RLUJCOFPSA-N 0 1 197.198 -1.247 10 0 AAAEMN O[C@H]1C[C@@H](O)CN(Cc2c[nH]nn2)C1 1307522279 1170183031 /nfs/dbraw/zinc/18/30/31/1170183031.db2.gz RULUTZFDHRQNPC-OCAPTIKFSA-N 0 1 198.226 -1.268 10 0 AAAEMN O=C1CCN([C@@H]2CCNC2=O)CCN1 1319329063 1170200763 /nfs/dbraw/zinc/20/07/63/1170200763.db2.gz VCVUBABSXHCGAX-SSDOTTSWSA-N 0 1 197.238 -1.303 10 0 AAAEMN CNC(=O)CCN(C)[C@H]1CCNC1=O 1319517331 1170201191 /nfs/dbraw/zinc/20/11/91/1170201191.db2.gz PKQDKNSOGSPQAF-ZETCQYMHSA-N 0 1 199.254 -1.057 10 0 AAAEMN O=C1CCN([C@H]2CCNC2=O)CCN1 1319329065 1170201495 /nfs/dbraw/zinc/20/14/95/1170201495.db2.gz VCVUBABSXHCGAX-ZETCQYMHSA-N 0 1 197.238 -1.303 10 0 AAAEMN CNC(=O)CCN(C)[C@@H]1CCNC1=O 1319517330 1170203117 /nfs/dbraw/zinc/20/31/17/1170203117.db2.gz PKQDKNSOGSPQAF-SSDOTTSWSA-N 0 1 199.254 -1.057 10 0 AAAEMN NC(=O)CN1CCn2c(n[nH]c2=O)C1 1320508978 1170207891 /nfs/dbraw/zinc/20/78/91/1170207891.db2.gz GLOJVHMVLVAUGK-UHFFFAOYSA-N 0 1 197.198 -1.715 10 0 AAAEMN CC(C)(N)C(=O)NC1=NCC(=O)N1 1326076248 1170236772 /nfs/dbraw/zinc/23/67/72/1170236772.db2.gz APYJSMNHFXDZQE-UHFFFAOYSA-N 0 1 184.199 -1.674 10 0 AAAEMN O=C1NCC[C@@H]1NC(=O)C1(O)CNC1 1327626291 1170253927 /nfs/dbraw/zinc/25/39/27/1170253927.db2.gz HBEKIYNCWYCFGT-YFKPBYRVSA-N 0 1 199.210 -2.675 10 0 AAAEMN C[C@@H](O)Cn1nnnc1CN 1328189126 1170259138 /nfs/dbraw/zinc/25/91/38/1170259138.db2.gz DPNQJWQTRNPWDF-SCSAIBSYSA-N 0 1 157.177 -1.487 10 0 AAAEMN C[C@H](O)Cn1nnnc1CN 1328189121 1170259724 /nfs/dbraw/zinc/25/97/24/1170259724.db2.gz DPNQJWQTRNPWDF-BYPYZUCNSA-N 0 1 157.177 -1.487 10 0 AAAEMN CONC(=O)C1CS(=O)(=O)C1 1330289467 1170280626 /nfs/dbraw/zinc/28/06/26/1170280626.db2.gz JIQNGSJEEUUYIF-UHFFFAOYSA-N 0 1 179.197 -1.291 10 0 AAAEMN CN(CCO)C(=O)CCc1nn[nH]n1 1331864840 1170295096 /nfs/dbraw/zinc/29/50/96/1170295096.db2.gz CQCYOWFPBOALPD-UHFFFAOYSA-N 0 1 199.214 -1.417 10 0 AAAEMN N[C@H](CO)c1cn(C2=NOCC2)nn1 1332505414 1170305984 /nfs/dbraw/zinc/30/59/84/1170305984.db2.gz COENNDMMPOQAAZ-RXMQYKEDSA-N 0 1 197.198 -1.148 10 0 AAAEMN NC(=O)C1(NC[C@@H](O)CO)CC1 1332747014 1170308759 /nfs/dbraw/zinc/30/87/59/1170308759.db2.gz WTEMLLDTJCFMKE-RXMQYKEDSA-N 0 1 174.200 -2.053 10 0 AAAEMN CN(C)CC(=O)NCc1cn(C)nn1 1332570835 1170310344 /nfs/dbraw/zinc/31/03/44/1170310344.db2.gz CXKHHDCQHKGXAN-UHFFFAOYSA-N 0 1 197.242 -1.007 10 0 AAAEMN N[C@@H](CO)c1cn(C2=NOCC2)nn1 1332505416 1170311789 /nfs/dbraw/zinc/31/17/89/1170311789.db2.gz COENNDMMPOQAAZ-YFKPBYRVSA-N 0 1 197.198 -1.148 10 0 AAAEMN Cc1nn(Cc2nn[nH]n2)c(=O)o1 1333300705 1170323586 /nfs/dbraw/zinc/32/35/86/1170323586.db2.gz FEJIURHCNKXINS-UHFFFAOYSA-N 0 1 182.143 -1.294 10 0 AAAEMN CN1CC[C@@H]1CNC(=O)CC(N)=O 1333661765 1170329594 /nfs/dbraw/zinc/32/95/94/1170329594.db2.gz WXORTWBUNTVHML-ZCFIWIBFSA-N 0 1 185.227 -1.318 10 0 AAAEMN CN1CC[C@H]1CNC(=O)CC(N)=O 1333661762 1170329619 /nfs/dbraw/zinc/32/96/19/1170329619.db2.gz WXORTWBUNTVHML-LURJTMIESA-N 0 1 185.227 -1.318 10 0 AAAEMN O=C1CN=C(NC(=O)c2ncn[nH]2)N1 1337486431 1170394173 /nfs/dbraw/zinc/39/41/73/1170394173.db2.gz HSMDQLDPNKRORZ-UHFFFAOYSA-N 0 1 194.154 -1.980 10 0 AAAEMN O=C1CN=C(NC(=O)c2nc[nH]n2)N1 1337486431 1170394177 /nfs/dbraw/zinc/39/41/77/1170394177.db2.gz HSMDQLDPNKRORZ-UHFFFAOYSA-N 0 1 194.154 -1.980 10 0 AAAEMN O=C(NCc1cn[nH]n1)C1(O)CNC1 1347147460 1170489433 /nfs/dbraw/zinc/48/94/33/1170489433.db2.gz DZXZFEYZTWPHJZ-UHFFFAOYSA-N 0 1 197.198 -2.245 10 0 AAAEMN O=C1C[C@@H](C(=O)NCc2c[nH]nn2)N1 1347615502 1170493408 /nfs/dbraw/zinc/49/34/08/1170493408.db2.gz ATRJKAGNTZPFFZ-YFKPBYRVSA-N 0 1 195.182 -1.691 10 0 AAAEMN O=C1C[C@H](C(=O)NCc2c[nH]nn2)N1 1347615501 1170494119 /nfs/dbraw/zinc/49/41/19/1170494119.db2.gz ATRJKAGNTZPFFZ-RXMQYKEDSA-N 0 1 195.182 -1.691 10 0 AAAEMN O=C(CCc1nn[nH]n1)N1CCOC1 1348719664 1170504758 /nfs/dbraw/zinc/50/47/58/1170504758.db2.gz REUCEWMEHPNNJP-UHFFFAOYSA-N 0 1 197.198 -1.051 10 0 AAAEMN NC(=O)CC(=O)OCc1nnc[nH]1 1350065953 1170518005 /nfs/dbraw/zinc/51/80/05/1170518005.db2.gz OLEFWLNDTFOMJU-UHFFFAOYSA-N 0 1 184.155 -1.277 10 0 AAAEMN NC(=O)C(=O)N1CC[C@H](N2CCC2)C1 1350830225 1170522968 /nfs/dbraw/zinc/52/29/68/1170522968.db2.gz UXRUPXGOSGAVGF-ZETCQYMHSA-N 0 1 197.238 -1.222 10 0 AAAEMN NC(=O)C(=O)N1CC[C@@H](N2CCC2)C1 1350830215 1170523323 /nfs/dbraw/zinc/52/33/23/1170523323.db2.gz UXRUPXGOSGAVGF-SSDOTTSWSA-N 0 1 197.238 -1.222 10 0 AAAEMN CNC(=O)CNC(=O)Cc1nnc[nH]1 1441027748 1170567662 /nfs/dbraw/zinc/56/76/62/1170567662.db2.gz HSERDIBFVFNMMW-UHFFFAOYSA-N 0 1 197.198 -1.791 10 0 AAAEMN O=C1N[C@H](C(=O)Nc2c[nH]nn2)CO1 1447926996 1170568999 /nfs/dbraw/zinc/56/89/99/1170568999.db2.gz RLBYBLJVPDWBNL-VKHMYHEASA-N 0 1 197.154 -1.148 10 0 AAAEMN NC(=O)NCCC(=O)Nc1c[nH]nn1 1447925055 1170570373 /nfs/dbraw/zinc/57/03/73/1170570373.db2.gz IQGXTCRURGANQF-UHFFFAOYSA-N 0 1 198.186 -1.198 10 0 AAAEMN CC(=O)NCc1n[nH]c(CO)n1 1470348869 1170592510 /nfs/dbraw/zinc/59/25/10/1170592510.db2.gz WDLHLHIZWHNFPV-UHFFFAOYSA-N 0 1 170.172 -1.067 10 0 AAAEMN CC(=O)NCc1nnc(CO)[nH]1 1470348869 1170592515 /nfs/dbraw/zinc/59/25/15/1170592515.db2.gz WDLHLHIZWHNFPV-UHFFFAOYSA-N 0 1 170.172 -1.067 10 0 AAAEMN CC[N@@H+](C)CCN(C)C(=O)C(N)=O 1482623766 1170603629 /nfs/dbraw/zinc/60/36/29/1170603629.db2.gz CCKRAQQHQCGPKS-UHFFFAOYSA-N 0 1 187.243 -1.118 10 0 AAAEMN C[C@H](CNC(=O)C(N)=O)NCCF 1491568403 1170605426 /nfs/dbraw/zinc/60/54/26/1170605426.db2.gz SCCVAGCRIGCEGY-RXMQYKEDSA-N 0 1 191.206 -1.465 10 0 AAAEMN C[C@@H](CNC(=O)C(N)=O)NCCF 1491568407 1170606118 /nfs/dbraw/zinc/60/61/18/1170606118.db2.gz SCCVAGCRIGCEGY-YFKPBYRVSA-N 0 1 191.206 -1.465 10 0 AAAEMN CNC(=O)CNC1(CNC(C)=O)CC1 1499144810 1170610078 /nfs/dbraw/zinc/61/00/78/1170610078.db2.gz SZNDCQUPTCDDOD-UHFFFAOYSA-N 0 1 199.254 -1.009 10 0 AAAEMN C[C@@H](CNCCF)NC(=O)C(N)=O 1498100535 1170610285 /nfs/dbraw/zinc/61/02/85/1170610285.db2.gz GNGRTMUEKOPBLP-YFKPBYRVSA-N 0 1 191.206 -1.465 10 0 AAAEMN C[C@H](O)C(=O)NC[C@H](O)c1cnc[nH]1 1520577848 1170622775 /nfs/dbraw/zinc/62/27/75/1170622775.db2.gz HSLHDULASBDSMK-FSPLSTOPSA-N 0 1 199.210 -1.060 10 0 AAAEMN C[C@H](O)C(=O)NC[C@@H](O)c1cnc[nH]1 1520577847 1170623500 /nfs/dbraw/zinc/62/35/00/1170623500.db2.gz HSLHDULASBDSMK-CAHLUQPWSA-N 0 1 199.210 -1.060 10 0 AAAEMN NC(=O)CNC(=O)CCc1nn[nH]n1 1540737580 1170646503 /nfs/dbraw/zinc/64/65/03/1170646503.db2.gz CDEOKBNLFDVTTF-UHFFFAOYSA-N 0 1 198.186 -2.266 10 0 AAAEMN NC(=O)CNC(=O)c1cnncc1O 1540737848 1170647923 /nfs/dbraw/zinc/64/79/23/1170647923.db2.gz PKUVETBJTIIUBV-UHFFFAOYSA-N 0 1 196.166 -1.603 10 0 AAAEMN C[C@H](O)CNC(=O)CCc1nn[nH]n1 1543411272 1170649424 /nfs/dbraw/zinc/64/94/24/1170649424.db2.gz GEWFIJHNSGYFLR-YFKPBYRVSA-N 0 1 199.214 -1.371 10 0 AAAEMN C[C@@H](O)CNC(=O)CCc1nn[nH]n1 1543411271 1170649718 /nfs/dbraw/zinc/64/97/18/1170649718.db2.gz GEWFIJHNSGYFLR-RXMQYKEDSA-N 0 1 199.214 -1.371 10 0 AAAEMN O=C(NOCCO)c1cnncc1O 1556279259 1170650600 /nfs/dbraw/zinc/65/06/00/1170650600.db2.gz WNCQMZKVVCXROH-UHFFFAOYSA-N 0 1 199.166 -1.164 10 0 AAAEMN O=C(NCc1c[nH]nn1)C1(O)COC1 1545329252 1170651594 /nfs/dbraw/zinc/65/15/94/1170651594.db2.gz BSUKEZQPKBRKMK-UHFFFAOYSA-N 0 1 198.182 -1.818 10 0 AAAEMN C[C@H](C(=O)NC[C@@H](O)CO)N(C)C 1558673615 1170653947 /nfs/dbraw/zinc/65/39/47/1170653947.db2.gz KZFUYAWMVJHBJE-RNFRBKRXSA-N 0 1 190.243 -1.594 10 0 AAAEMN C[C@H](CNCCF)NC(=O)C(N)=O 1569015312 1170671779 /nfs/dbraw/zinc/67/17/79/1170671779.db2.gz GNGRTMUEKOPBLP-RXMQYKEDSA-N 0 1 191.206 -1.465 10 0 AAAEMN O=C(Nc1c[nH]nn1)C1(O)COC1 1567759229 1170672359 /nfs/dbraw/zinc/67/23/59/1170672359.db2.gz MALZXZYPXWOSCH-UHFFFAOYSA-N 0 1 184.155 -1.496 10 0 AAAEMN CN(CCNCCF)C(=O)C(N)=O 1567554377 1170672803 /nfs/dbraw/zinc/67/28/03/1170672803.db2.gz XJWRAHLNUSZIOC-UHFFFAOYSA-N 0 1 191.206 -1.511 10 0 AAAEMN O=C(Cn1ncnn1)Nc1c[nH]nn1 1567759311 1170672943 /nfs/dbraw/zinc/67/29/43/1170672943.db2.gz PLXFVGCCLDEBFH-UHFFFAOYSA-N 0 1 194.158 -1.570 10 0 AAAEMN O=C1C[C@H](C(=O)NCc2nnc[nH]2)N1 1597713621 1170769806 /nfs/dbraw/zinc/76/98/06/1170769806.db2.gz VUMQAPYPVUYDPI-SCSAIBSYSA-N 0 1 195.182 -1.691 10 0 AAAEMN O=C1C[C@@H](C(=O)NCc2nnc[nH]2)N1 1597713620 1170771197 /nfs/dbraw/zinc/77/11/97/1170771197.db2.gz VUMQAPYPVUYDPI-BYPYZUCNSA-N 0 1 195.182 -1.691 10 0 AAAEMN NC(=O)CONC(=O)Cc1ccon1 1597917596 1170771762 /nfs/dbraw/zinc/77/17/62/1170771762.db2.gz MEMWCKFFHYQFFU-UHFFFAOYSA-N 0 1 199.166 -1.250 10 0 AAAEMN CN(Cc1nnc[nH]1)C(=O)CC(N)=O 1626208627 1170835444 /nfs/dbraw/zinc/83/54/44/1170835444.db2.gz SRGNDBKECHPVPC-UHFFFAOYSA-N 0 1 197.198 -1.362 10 0 AAAEMN NC(=O)[C@@H]1C[C@@H]1C(=O)Nc1c[nH]nn1 1625492302 1170836465 /nfs/dbraw/zinc/83/64/65/1170836465.db2.gz UCUBOHCDQYESNM-DMTCNVIQSA-N 0 1 195.182 -1.135 10 0 AAAEMN NC(=O)CC(=O)Nc1c[nH]nn1 1625489732 1170836590 /nfs/dbraw/zinc/83/65/90/1170836590.db2.gz WVEKSEPALVSDGN-UHFFFAOYSA-N 0 1 169.144 -1.381 10 0 AAAEMN Cn1c(CNC(=O)CO)n[nH]c1=O 1627720695 1170837780 /nfs/dbraw/zinc/83/77/80/1170837780.db2.gz ZQCABXHKFDWJHP-UHFFFAOYSA-N 0 1 186.171 -1.871 10 0 AAAEMN Cc1nnc(NC(=O)C2(O)COC2)[nH]1 1627980089 1170838234 /nfs/dbraw/zinc/83/82/34/1170838234.db2.gz FKDVDQIFAIFYSG-UHFFFAOYSA-N 0 1 198.182 -1.187 10 0 AAAEMN Cc1n[nH]c(NC(=O)C2(O)COC2)n1 1627980089 1170838243 /nfs/dbraw/zinc/83/82/43/1170838243.db2.gz FKDVDQIFAIFYSG-UHFFFAOYSA-N 0 1 198.182 -1.187 10 0 AAAEMN NC(=O)CC(=O)NCCc1nc[nH]n1 1627917777 1170839559 /nfs/dbraw/zinc/83/95/59/1170839559.db2.gz CXNHFYNHZQIVCP-UHFFFAOYSA-N 0 1 197.198 -1.661 10 0 AAAEMN C[C@H](NC(=O)CC(N)=O)c1nnc[nH]1 1632043752 1170845993 /nfs/dbraw/zinc/84/59/93/1170845993.db2.gz UXJPPBKGWODOFK-BYPYZUCNSA-N 0 1 197.198 -1.143 10 0 AAAEMN C[C@@H](NC(=O)CC(N)=O)c1nnc[nH]1 1632043776 1170846163 /nfs/dbraw/zinc/84/61/63/1170846163.db2.gz UXJPPBKGWODOFK-SCSAIBSYSA-N 0 1 197.198 -1.143 10 0 AAAEMN O=C(NCc1cnc[nH]1)C1(O)COC1 1634074073 1170846986 /nfs/dbraw/zinc/84/69/86/1170846986.db2.gz MNGILYKXBZEBFM-UHFFFAOYSA-N 0 1 197.194 -1.213 10 0 AAAEMN O=C(Cc1ncn[nH]1)N1CC(CO)C1 1637212750 1170852809 /nfs/dbraw/zinc/85/28/09/1170852809.db2.gz RNBKHIVZHHINEV-UHFFFAOYSA-N 0 1 196.210 -1.202 10 0 AAAEMN CN(C(=O)[C@@H]1CC(=O)N1)c1nn[nH]n1 1641462356 1170857537 /nfs/dbraw/zinc/85/75/37/1170857537.db2.gz QOEQKYIBCPKING-VKHMYHEASA-N 0 1 196.170 -1.949 10 0 AAAEMN CN(C(=O)[C@H]1CC(=O)N1)c1nn[nH]n1 1641462355 1170858941 /nfs/dbraw/zinc/85/89/41/1170858941.db2.gz QOEQKYIBCPKING-GSVOUGTGSA-N 0 1 196.170 -1.949 10 0 AAAEMN COC(=O)CC(=O)N(C)c1nn[nH]n1 1642427139 1170869691 /nfs/dbraw/zinc/86/96/91/1170869691.db2.gz NZHWGNWUKAZVFL-UHFFFAOYSA-N 0 1 199.170 -1.274 10 0 AAAEMN CN(C(=O)C1(O)COC1)c1nn[nH]n1 1647844286 1170884768 /nfs/dbraw/zinc/88/47/68/1170884768.db2.gz HKGUUIQEZRXOKA-UHFFFAOYSA-N 0 1 199.170 -2.076 10 0 AAAEMN C[C@@H](C(N)=O)N1C[C@H]2COC(=O)[C@H]2C1 1659670918 1170941633 /nfs/dbraw/zinc/94/16/33/1170941633.db2.gz BUZXPGVAHVUONL-ACZMJKKPSA-N 0 1 198.222 -1.035 10 0 AAAEMN C[C@H](C(N)=O)N1C[C@H]2COC(=O)[C@H]2C1 1659670919 1170941792 /nfs/dbraw/zinc/94/17/92/1170941792.db2.gz BUZXPGVAHVUONL-VQVTYTSYSA-N 0 1 198.222 -1.035 10 0 AAAEMN CC(=O)NC/C=C\CNCC(N)=O 1715777321 1170966040 /nfs/dbraw/zinc/96/60/40/1170966040.db2.gz GGMLTMLPNVLMHM-IHWYPQMZSA-N 0 1 185.227 -1.246 10 0 AAAEMN CC(=O)NC/C=C/CNCC(N)=O 1715777359 1170966497 /nfs/dbraw/zinc/96/64/97/1170966497.db2.gz GGMLTMLPNVLMHM-NSCUHMNNSA-N 0 1 185.227 -1.246 10 0 AAAEMN