smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)CNC[C@@H](O)COC 70558685 571691045 /nfs/dbraw/zinc/69/10/45/571691045.db2.gz JPZWYHOKCJVZEG-ZCFIWIBFSA-N 0 3 176.216 -1.671 20 0 AAADHN COC[C@@H](O)CN[C@@H](C)C(N)=O 70558732 571691546 /nfs/dbraw/zinc/69/15/46/571691546.db2.gz YNKJWAZTUNSVEN-WDSKDSINSA-N 0 3 176.216 -1.543 20 0 AAADHN CNC(=O)[C@@H](C)NC[C@@H](O)COC 70558833 571692249 /nfs/dbraw/zinc/69/22/49/571692249.db2.gz CLCXHPIDGCMAME-RNFRBKRXSA-N 0 3 190.243 -1.282 20 0 AAADHN CCNC(=O)CNC[C@@H](O)COC 70558739 571692286 /nfs/dbraw/zinc/69/22/86/571692286.db2.gz JNXGDUWOEGSTGW-SSDOTTSWSA-N 0 3 190.243 -1.281 20 0 AAADHN COC[C@@H](O)CNCC(=O)N(C)C 70558686 571692431 /nfs/dbraw/zinc/69/24/31/571692431.db2.gz ACAIGKQOLRGSJS-ZETCQYMHSA-N 0 3 190.243 -1.329 20 0 AAADHN CNC(=O)[C@H](C)NC[C@H](O)COC 70558830 571692529 /nfs/dbraw/zinc/69/25/29/571692529.db2.gz CLCXHPIDGCMAME-BQBZGAKWSA-N 0 3 190.243 -1.282 20 0 AAADHN COC[C@H](O)CNCC(=O)N(C)C 70558687 571692647 /nfs/dbraw/zinc/69/26/47/571692647.db2.gz ACAIGKQOLRGSJS-SSDOTTSWSA-N 0 3 190.243 -1.329 20 0 AAADHN CNC(=O)[C@H](C)NC[C@@H](O)COC 70558832 571692684 /nfs/dbraw/zinc/69/26/84/571692684.db2.gz CLCXHPIDGCMAME-NKWVEPMBSA-N 0 3 190.243 -1.282 20 0 AAADHN CNC(=O)[C@@H](C)NC[C@H](O)COC 70558831 571692924 /nfs/dbraw/zinc/69/29/24/571692924.db2.gz CLCXHPIDGCMAME-RQJHMYQMSA-N 0 3 190.243 -1.282 20 0 AAADHN CNC(=O)CNC[C@H](O)COC 70558684 571693056 /nfs/dbraw/zinc/69/30/56/571693056.db2.gz JPZWYHOKCJVZEG-LURJTMIESA-N 0 3 176.216 -1.671 20 0 AAADHN COC[C@H](O)CN[C@@H](C)C(N)=O 70558734 571693412 /nfs/dbraw/zinc/69/34/12/571693412.db2.gz YNKJWAZTUNSVEN-NTSWFWBYSA-N 0 3 176.216 -1.543 20 0 AAADHN CNCC(=O)NC[C@H]1COCCO1 38062297 571705005 /nfs/dbraw/zinc/70/50/05/571705005.db2.gz FGQPOQREWAIXHD-ZETCQYMHSA-N 0 3 188.227 -1.263 20 0 AAADHN CNCC(=O)NC[C@@H]1COCCO1 38062296 571707017 /nfs/dbraw/zinc/70/70/17/571707017.db2.gz FGQPOQREWAIXHD-SSDOTTSWSA-N 0 3 188.227 -1.263 20 0 AAADHN C[NH2+]CC(=O)NCCc1nnc[n-]1 70646603 571719792 /nfs/dbraw/zinc/71/97/92/571719792.db2.gz IVBYEQVZAYVEIF-UHFFFAOYSA-N 0 3 183.215 -1.317 20 0 AAADHN C[C@H]([NH3+])C(=O)NCCc1nnc[n-]1 70646582 571720531 /nfs/dbraw/zinc/72/05/31/571720531.db2.gz UIUJAXVZRPLJHU-YFKPBYRVSA-N 0 3 183.215 -1.189 20 0 AAADHN C[C@@H]([NH3+])C(=O)NCCc1nnc[n-]1 70646591 571720692 /nfs/dbraw/zinc/72/06/92/571720692.db2.gz UIUJAXVZRPLJHU-RXMQYKEDSA-N 0 3 183.215 -1.189 20 0 AAADHN CNCC(=O)NCC(=O)NC 37207523 571738496 /nfs/dbraw/zinc/73/84/96/571738496.db2.gz IZCVODDIXKCMAL-UHFFFAOYSA-N 0 3 159.189 -1.932 20 0 AAADHN CC[C@H](N)C(=O)N1CC[C@H]1C(N)=O 13675971 571748284 /nfs/dbraw/zinc/74/82/84/571748284.db2.gz QCELZHAGYBGGKT-WDSKDSINSA-N 0 3 185.227 -1.190 20 0 AAADHN CNCC(=O)NC[C@@H]1CNC(=O)C1 398288731 571775419 /nfs/dbraw/zinc/77/54/19/571775419.db2.gz KIEJJROSRDTFEH-LURJTMIESA-N 0 3 185.227 -1.542 20 0 AAADHN CNCC(=O)N1CC[C@@](C)(C(N)=O)C1 234371430 571793290 /nfs/dbraw/zinc/79/32/90/571793290.db2.gz NZAHFSQJZXVONS-SECBINFHSA-N 0 3 199.254 -1.070 20 0 AAADHN CNCC(=O)N1CC[C@](C)(C(N)=O)C1 234371571 571793394 /nfs/dbraw/zinc/79/33/94/571793394.db2.gz NZAHFSQJZXVONS-VIFPVBQESA-N 0 3 199.254 -1.070 20 0 AAADHN OCCCN[C@@H]1COC[C@H]1O 37888887 571810147 /nfs/dbraw/zinc/81/01/47/571810147.db2.gz QSUZJUMVLLHIFV-RNFRBKRXSA-N 0 3 161.201 -1.282 20 0 AAADHN C[C@H](N)C(=O)N[C@@H]1COCC[C@H]1O 710923021 571815685 /nfs/dbraw/zinc/81/56/85/571815685.db2.gz IFHQEKDNFIVQFT-RRKCRQDMSA-N 0 3 188.227 -1.400 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H]1COCC[C@H]1O 710923003 571815691 /nfs/dbraw/zinc/81/56/91/571815691.db2.gz IFHQEKDNFIVQFT-FSDSQADBSA-N 0 3 188.227 -1.400 20 0 AAADHN C[S@@](=O)CC[C@H](N)C(N)=O 38788906 571854354 /nfs/dbraw/zinc/85/43/54/571854354.db2.gz XZNDEVAEXYVPLG-MFXDVPHUSA-N 0 3 164.230 -1.432 20 0 AAADHN C[C@@H](N)C(=O)N(C)CCOCCO 301045116 571865058 /nfs/dbraw/zinc/86/50/58/571865058.db2.gz NGVONSYNCWRGJK-SSDOTTSWSA-N 0 3 190.243 -1.199 20 0 AAADHN CN(CCOCCO)C[C@H](O)CO 301045164 571865892 /nfs/dbraw/zinc/86/58/92/571865892.db2.gz NISAMTYTFFYYNX-QMMMGPOBSA-N 0 3 193.243 -1.720 20 0 AAADHN COC(=O)[C@@H](C)NC(=O)CN 6491518 571872487 /nfs/dbraw/zinc/87/24/87/571872487.db2.gz GEXHWNQGAKUHHG-SCSAIBSYSA-N 0 3 160.173 -1.377 20 0 AAADHN CN(CCOCCO)CCC(N)=O 301054083 571878521 /nfs/dbraw/zinc/87/85/21/571878521.db2.gz ZQXPJPPSGWBBLT-UHFFFAOYSA-N 0 3 190.243 -1.198 20 0 AAADHN CN(CCCO)C[C@H](O)CO 300752554 571879176 /nfs/dbraw/zinc/87/91/76/571879176.db2.gz HZEQDQBIGVFLHV-ZETCQYMHSA-N 0 3 163.217 -1.346 20 0 AAADHN CC(C)C(=O)NCCNC(=O)CN 40806598 571960420 /nfs/dbraw/zinc/96/04/20/571960420.db2.gz RKJHVWLRKOFWJR-UHFFFAOYSA-N 0 3 187.243 -1.167 20 0 AAADHN CN(CCO)CCC(N)=O 32016240 571963150 /nfs/dbraw/zinc/96/31/50/571963150.db2.gz PQZNSKMCPVYVJY-UHFFFAOYSA-N 0 3 146.190 -1.214 20 0 AAADHN CNC(=O)CNC(=O)C(C)(C)N 40920586 571964419 /nfs/dbraw/zinc/96/44/19/571964419.db2.gz SQSVFAGGGUFIQJ-UHFFFAOYSA-N 0 3 173.216 -1.414 20 0 AAADHN CNC(=O)CNCCNC(C)=O 35138433 572011995 /nfs/dbraw/zinc/01/19/95/572011995.db2.gz JEVIPXFINQCMDU-UHFFFAOYSA-N 0 3 173.216 -1.542 20 0 AAADHN CNC(=O)[C@H](C)NCCNC(C)=O 35138455 572013485 /nfs/dbraw/zinc/01/34/85/572013485.db2.gz XVQZJWJEHAEHLD-LURJTMIESA-N 0 3 187.243 -1.153 20 0 AAADHN CNC(=O)[C@@H](C)NCCNC(C)=O 35138456 572013999 /nfs/dbraw/zinc/01/39/99/572013999.db2.gz XVQZJWJEHAEHLD-ZCFIWIBFSA-N 0 3 187.243 -1.153 20 0 AAADHN CCOC[C@H](O)CNCC(=O)NC 68951066 572014602 /nfs/dbraw/zinc/01/46/02/572014602.db2.gz LBLYUQOXMDCMOW-SSDOTTSWSA-N 0 3 190.243 -1.281 20 0 AAADHN CCOC[C@@H](O)CNCC(=O)NC 68951068 572017015 /nfs/dbraw/zinc/01/70/15/572017015.db2.gz LBLYUQOXMDCMOW-ZETCQYMHSA-N 0 3 190.243 -1.281 20 0 AAADHN CC(C)(C)NCC(=O)NCC(N)=O 82239171 572020041 /nfs/dbraw/zinc/02/00/41/572020041.db2.gz DSDSIHKMHUGIRU-UHFFFAOYSA-N 0 3 187.243 -1.024 20 0 AAADHN C[C@@H](N)C(=O)NCC(=O)NC1CC1 35661326 572030615 /nfs/dbraw/zinc/03/06/15/572030615.db2.gz XUVQYLWBPFGTKY-RXMQYKEDSA-N 0 3 185.227 -1.272 20 0 AAADHN C[C@H](N)C(=O)NCC(=O)NC1CC1 35661325 572030261 /nfs/dbraw/zinc/03/02/61/572030261.db2.gz XUVQYLWBPFGTKY-YFKPBYRVSA-N 0 3 185.227 -1.272 20 0 AAADHN CNCC(=O)NCC(=O)NC1CC1 35661323 572030927 /nfs/dbraw/zinc/03/09/27/572030927.db2.gz ODILSLMLMOLNDB-UHFFFAOYSA-N 0 3 185.227 -1.399 20 0 AAADHN CC(C)NC(=O)CNC(=O)[C@H](C)N 35661144 572031282 /nfs/dbraw/zinc/03/12/82/572031282.db2.gz KGYVNWOKHLKBPX-LURJTMIESA-N 0 3 187.243 -1.026 20 0 AAADHN CC(C)NC(=O)CNC(=O)[C@@H](C)N 35661143 572031845 /nfs/dbraw/zinc/03/18/45/572031845.db2.gz KGYVNWOKHLKBPX-ZCFIWIBFSA-N 0 3 187.243 -1.026 20 0 AAADHN CCNCC(=O)N1CCNC(=O)[C@@H]1C 82475940 572035356 /nfs/dbraw/zinc/03/53/56/572035356.db2.gz ODIPFFWSIJZDGN-ZETCQYMHSA-N 0 3 199.254 -1.057 20 0 AAADHN CNC(=O)[C@@H](C)NC(=O)C(C)(C)N 42572879 572035716 /nfs/dbraw/zinc/03/57/16/572035716.db2.gz JNFGCIYVFUDNAA-RXMQYKEDSA-N 0 3 187.243 -1.026 20 0 AAADHN CS(=O)(=O)NCCNC(=O)CN 35798312 572037264 /nfs/dbraw/zinc/03/72/64/572037264.db2.gz FSDGDPAFJQAUAI-UHFFFAOYSA-N 0 3 195.244 -2.390 20 0 AAADHN CNCC(=O)N[C@H](C)C(=O)N(C)C 36135943 572038012 /nfs/dbraw/zinc/03/80/12/572038012.db2.gz NCWXAAYNLWIYMP-ZCFIWIBFSA-N 0 3 187.243 -1.201 20 0 AAADHN C[C@H](NC(=O)[C@@H](C)N)C(=O)N(C)C 36135904 572038443 /nfs/dbraw/zinc/03/84/43/572038443.db2.gz QUKXNKOVOKIQGK-RITPCOANSA-N 0 3 187.243 -1.074 20 0 AAADHN C[C@H](N)C(=O)N[C@@H](C)C(=O)N(C)C 36135903 572038463 /nfs/dbraw/zinc/03/84/63/572038463.db2.gz QUKXNKOVOKIQGK-WDSKDSINSA-N 0 3 187.243 -1.074 20 0 AAADHN CCN(CC(=O)NC)C(=O)CNC 36134753 572038494 /nfs/dbraw/zinc/03/84/94/572038494.db2.gz HFUNSTGLNWOSGL-UHFFFAOYSA-N 0 3 187.243 -1.200 20 0 AAADHN C[C@H](N)C(=O)N[C@H](C)C(=O)N(C)C 36135906 572038557 /nfs/dbraw/zinc/03/85/57/572038557.db2.gz QUKXNKOVOKIQGK-NTSWFWBYSA-N 0 3 187.243 -1.074 20 0 AAADHN CNCC(=O)N[C@@H](C)C(=O)N(C)C 36135941 572038619 /nfs/dbraw/zinc/03/86/19/572038619.db2.gz NCWXAAYNLWIYMP-LURJTMIESA-N 0 3 187.243 -1.201 20 0 AAADHN OCCN(CCO)C[C@H](O)CO 38637017 572058792 /nfs/dbraw/zinc/05/87/92/572058792.db2.gz KDISOQKLYCBGFY-ZETCQYMHSA-N 0 3 179.216 -2.374 20 0 AAADHN C[C@@H](NCCC(N)=O)C(=O)N(C)C 36747303 572061780 /nfs/dbraw/zinc/06/17/80/572061780.db2.gz INMZISQPOXPOFA-ZCFIWIBFSA-N 0 3 187.243 -1.072 20 0 AAADHN C[C@H](NCCC(N)=O)C(=O)N(C)C 36747302 572061957 /nfs/dbraw/zinc/06/19/57/572061957.db2.gz INMZISQPOXPOFA-LURJTMIESA-N 0 3 187.243 -1.072 20 0 AAADHN CCNC(=O)[C@@H](C)NCCC(N)=O 36747264 572062198 /nfs/dbraw/zinc/06/21/98/572062198.db2.gz AOQAJXCLLYCSGJ-ZCFIWIBFSA-N 0 3 187.243 -1.024 20 0 AAADHN CNC(=O)[C@H](C)NCCC(N)=O 36747260 572062607 /nfs/dbraw/zinc/06/26/07/572062607.db2.gz LABWAUNXMORMDX-YFKPBYRVSA-N 0 3 173.216 -1.414 20 0 AAADHN CC(C)NC(=O)CNCCC(N)=O 36747357 572062708 /nfs/dbraw/zinc/06/27/08/572062708.db2.gz OSWTXTVAALEJHH-UHFFFAOYSA-N 0 3 187.243 -1.024 20 0 AAADHN CCNC(=O)[C@H](C)NCCC(N)=O 36747265 572062749 /nfs/dbraw/zinc/06/27/49/572062749.db2.gz AOQAJXCLLYCSGJ-LURJTMIESA-N 0 3 187.243 -1.024 20 0 AAADHN CNC(=O)[C@@H](C)NCCC(N)=O 36747261 572062764 /nfs/dbraw/zinc/06/27/64/572062764.db2.gz LABWAUNXMORMDX-RXMQYKEDSA-N 0 3 173.216 -1.414 20 0 AAADHN CCN(C)C(=O)CNCCC(N)=O 36747218 572062938 /nfs/dbraw/zinc/06/29/38/572062938.db2.gz RUEUMTGKGHQFBU-UHFFFAOYSA-N 0 3 187.243 -1.070 20 0 AAADHN CCNC(=O)CNCCC(N)=O 36747351 572062990 /nfs/dbraw/zinc/06/29/90/572062990.db2.gz AFLNQTSQGOGCLC-UHFFFAOYSA-N 0 3 173.216 -1.413 20 0 AAADHN NC(=O)CCNCC(=O)NCC1CC1 36747337 572063126 /nfs/dbraw/zinc/06/31/26/572063126.db2.gz AKHGRCKBBNVJOS-UHFFFAOYSA-N 0 3 199.254 -1.022 20 0 AAADHN CCCNC(=O)CNCCC(N)=O 36747340 572063331 /nfs/dbraw/zinc/06/33/31/572063331.db2.gz NHISDFIRZAKNLF-UHFFFAOYSA-N 0 3 187.243 -1.022 20 0 AAADHN NC(=O)CCNCC(=O)NC1CC1 36747349 572063692 /nfs/dbraw/zinc/06/36/92/572063692.db2.gz FUNCNEHPDNQOTB-UHFFFAOYSA-N 0 3 185.227 -1.270 20 0 AAADHN CC[C@H](N)C(=O)NCC(=O)NC 36871639 572068416 /nfs/dbraw/zinc/06/84/16/572068416.db2.gz AQLNYNCODCTGRC-YFKPBYRVSA-N 0 3 173.216 -1.414 20 0 AAADHN CC[C@H](N)C(=O)N[C@@H](C)C(N)=O 36871757 572068637 /nfs/dbraw/zinc/06/86/37/572068637.db2.gz RUJRXZMNKMIISQ-WHFBIAKZSA-N 0 3 173.216 -1.286 20 0 AAADHN CC[C@@H](N)C(=O)NCCC(N)=O 36871770 572068731 /nfs/dbraw/zinc/06/87/31/572068731.db2.gz USBSWSPCFOEOLW-RXMQYKEDSA-N 0 3 173.216 -1.285 20 0 AAADHN CC[C@@H](N)C(=O)NCC(=O)NC 36871640 572070403 /nfs/dbraw/zinc/07/04/03/572070403.db2.gz AQLNYNCODCTGRC-RXMQYKEDSA-N 0 3 173.216 -1.414 20 0 AAADHN CC[C@@H](N)C(=O)NCCNC(C)=O 36871768 572070743 /nfs/dbraw/zinc/07/07/43/572070743.db2.gz DRPONVAVFZJEDX-SSDOTTSWSA-N 0 3 187.243 -1.024 20 0 AAADHN CC[C@H](N)C(=O)NCCNC(C)=O 36871767 572071467 /nfs/dbraw/zinc/07/14/67/572071467.db2.gz DRPONVAVFZJEDX-ZETCQYMHSA-N 0 3 187.243 -1.024 20 0 AAADHN CC[C@H](N)C(=O)NCCC(N)=O 36871769 572071731 /nfs/dbraw/zinc/07/17/31/572071731.db2.gz USBSWSPCFOEOLW-YFKPBYRVSA-N 0 3 173.216 -1.285 20 0 AAADHN CNC(=O)CNCCC(N)=O 37116353 572093262 /nfs/dbraw/zinc/09/32/62/572093262.db2.gz HUFMWQIXCAWYRN-UHFFFAOYSA-N 0 3 159.189 -1.803 20 0 AAADHN CN(C)C(=O)CNCCC(N)=O 37116379 572096515 /nfs/dbraw/zinc/09/65/15/572096515.db2.gz ZFXMUEUYRUYWOE-UHFFFAOYSA-N 0 3 173.216 -1.460 20 0 AAADHN CO[C@@H](CN)C(=O)N(C)CCCO 300938996 572108496 /nfs/dbraw/zinc/10/84/96/572108496.db2.gz GCXZYTTZAWEKSW-ZETCQYMHSA-N 0 3 190.243 -1.199 20 0 AAADHN CCNCC(=O)N1CCN(C)C(=O)C1 82774725 572109327 /nfs/dbraw/zinc/10/93/27/572109327.db2.gz CGOKHICUZBIHGU-UHFFFAOYSA-N 0 3 199.254 -1.104 20 0 AAADHN CC(C)[C@H](N)C(=O)N(C)CC(N)=O 37269093 572110505 /nfs/dbraw/zinc/11/05/05/572110505.db2.gz MSQFAIRJGHGSSB-ZETCQYMHSA-N 0 3 187.243 -1.087 20 0 AAADHN CNC(=O)CNC(=O)CNC1CC1 37390323 572119581 /nfs/dbraw/zinc/11/95/81/572119581.db2.gz HUQRKTDVRWEKGT-UHFFFAOYSA-N 0 3 185.227 -1.399 20 0 AAADHN CC(C)NCC(=O)NCC(N)=O 37389823 572120572 /nfs/dbraw/zinc/12/05/72/572120572.db2.gz UNEKWCIEPFQISX-UHFFFAOYSA-N 0 3 173.216 -1.414 20 0 AAADHN CNC(=O)CNC[C@@H](C)O 35114393 572122672 /nfs/dbraw/zinc/12/26/72/572122672.db2.gz OWKYWCGWWOSBKU-RXMQYKEDSA-N 0 3 146.190 -1.297 20 0 AAADHN C[C@H](NC[C@@H](C)O)C(N)=O 35114430 572122719 /nfs/dbraw/zinc/12/27/19/572122719.db2.gz REYXNQGRRCVRDQ-UHNVWZDZSA-N 0 3 146.190 -1.169 20 0 AAADHN CC[C@@H](CO)NCC(N)=O 35114196 572123910 /nfs/dbraw/zinc/12/39/10/572123910.db2.gz LIPYCCNKPXWTFE-YFKPBYRVSA-N 0 3 146.190 -1.168 20 0 AAADHN CC[C@H](CO)NCC(N)=O 35114198 572123940 /nfs/dbraw/zinc/12/39/40/572123940.db2.gz LIPYCCNKPXWTFE-RXMQYKEDSA-N 0 3 146.190 -1.168 20 0 AAADHN CNC(=O)CNC[C@H](C)O 35114391 572124022 /nfs/dbraw/zinc/12/40/22/572124022.db2.gz OWKYWCGWWOSBKU-YFKPBYRVSA-N 0 3 146.190 -1.297 20 0 AAADHN C[C@H](O)CN[C@@H](C)C(N)=O 35114428 572124487 /nfs/dbraw/zinc/12/44/87/572124487.db2.gz REYXNQGRRCVRDQ-WHFBIAKZSA-N 0 3 146.190 -1.169 20 0 AAADHN C[C@H](NC(=O)CNC1CC1)C(N)=O 37476984 572144894 /nfs/dbraw/zinc/14/48/94/572144894.db2.gz SGCRAULVRYJGKF-YFKPBYRVSA-N 0 3 185.227 -1.272 20 0 AAADHN CNCCN(C)S(=O)(=O)N(C)C 69802001 572146044 /nfs/dbraw/zinc/14/60/44/572146044.db2.gz DYSJQYOLOYVISW-UHFFFAOYSA-N 0 3 195.288 -1.056 20 0 AAADHN CC(C)NCC(=O)NCCC(N)=O 37477168 572146479 /nfs/dbraw/zinc/14/64/79/572146479.db2.gz HUHVFDCTCNEDBF-UHFFFAOYSA-N 0 3 187.243 -1.024 20 0 AAADHN NC(=O)CCNC(=O)CNC1CC1 37476988 572146869 /nfs/dbraw/zinc/14/68/69/572146869.db2.gz KAHXCPXMUUPQMZ-UHFFFAOYSA-N 0 3 185.227 -1.270 20 0 AAADHN NC(=O)CNC(=O)CNCC1CC1 37478061 572150945 /nfs/dbraw/zinc/15/09/45/572150945.db2.gz DQOGJZKBTOMVFI-UHFFFAOYSA-N 0 3 185.227 -1.413 20 0 AAADHN CNCC(=O)NCCCC(N)=O 37660303 572168399 /nfs/dbraw/zinc/16/83/99/572168399.db2.gz GRACIPWELNYADA-UHFFFAOYSA-N 0 3 173.216 -1.413 20 0 AAADHN C[C@H](N)C(=O)NCCCC(N)=O 37660272 572169056 /nfs/dbraw/zinc/16/90/56/572169056.db2.gz YDMVIGIQGRBWTF-YFKPBYRVSA-N 0 3 173.216 -1.285 20 0 AAADHN C[C@H](O)[C@@H](C)NC[C@H](O)C(N)=O 300399046 572172497 /nfs/dbraw/zinc/17/24/97/572172497.db2.gz YLYMCWFTKFMXFT-SRQIZXRXSA-N 0 3 176.216 -1.809 20 0 AAADHN C[C@H](O)[C@H](C)NC[C@H](O)C(N)=O 300399047 572173151 /nfs/dbraw/zinc/17/31/51/572173151.db2.gz YLYMCWFTKFMXFT-ZLUOBGJFSA-N 0 3 176.216 -1.809 20 0 AAADHN C[C@@H](O)CNCCNS(C)(=O)=O 37687912 572175474 /nfs/dbraw/zinc/17/54/74/572175474.db2.gz FYBCVHJCLCMNDM-ZCFIWIBFSA-N 0 3 196.272 -1.494 20 0 AAADHN C[C@H](O)CNCCNS(C)(=O)=O 37687911 572175572 /nfs/dbraw/zinc/17/55/72/572175572.db2.gz FYBCVHJCLCMNDM-LURJTMIESA-N 0 3 196.272 -1.494 20 0 AAADHN CNCC(=O)N[C@@H](C)C(N)=O 35795306 572186193 /nfs/dbraw/zinc/18/61/93/572186193.db2.gz NKJDSPFDSVEOOK-BYPYZUCNSA-N 0 3 159.189 -1.804 20 0 AAADHN CNCC(=O)NCCC(=O)N(C)C 37751309 572186882 /nfs/dbraw/zinc/18/68/82/572186882.db2.gz UUHJNMSCBUQBCU-UHFFFAOYSA-N 0 3 187.243 -1.200 20 0 AAADHN C[C@H](N)C(=O)NCCC(=O)N(C)C 37751306 572188132 /nfs/dbraw/zinc/18/81/32/572188132.db2.gz RQXTXRSFSAPVHT-LURJTMIESA-N 0 3 187.243 -1.072 20 0 AAADHN CC[C@@H](N)C(=O)NC[C@@H](O)CO 83340259 572204189 /nfs/dbraw/zinc/20/41/89/572204189.db2.gz PVMIPYKQUNMBIM-PHDIDXHHSA-N 0 3 176.216 -1.807 20 0 AAADHN CC(C)[C@H](N)C(=O)NC[C@@H](O)CO 83341557 572204889 /nfs/dbraw/zinc/20/48/89/572204889.db2.gz WYKHGMFDDZKSGF-RQJHMYQMSA-N 0 3 190.243 -1.561 20 0 AAADHN CC[C@@H](N)C(=O)NCC(N)=O 36871043 572226527 /nfs/dbraw/zinc/22/65/27/572226527.db2.gz NFNLTEWIRGABLY-SCSAIBSYSA-N 0 3 159.189 -1.675 20 0 AAADHN CN(C)CCN[C@@H]1COC[C@H]1O 37883233 572226208 /nfs/dbraw/zinc/22/62/08/572226208.db2.gz UGMJDIFTAZDZRD-HTQZYQBOSA-N 0 3 174.244 -1.103 20 0 AAADHN CC[C@H](N)C(=O)NCC(N)=O 36871042 572229396 /nfs/dbraw/zinc/22/93/96/572229396.db2.gz NFNLTEWIRGABLY-BYPYZUCNSA-N 0 3 159.189 -1.675 20 0 AAADHN CN1CC[C@H](NCCC(N)=O)C1=O 70583043 572237633 /nfs/dbraw/zinc/23/76/33/572237633.db2.gz AYFGQRNIAYXWLU-LURJTMIESA-N 0 3 185.227 -1.318 20 0 AAADHN CC(=O)NCCN[C@@H]1CCN(C)C1=O 70583041 572238394 /nfs/dbraw/zinc/23/83/94/572238394.db2.gz DCLYWAVATFFROC-MRVPVSSYSA-N 0 3 199.254 -1.057 20 0 AAADHN CC(=O)NCCN[C@H]1CCN(C)C1=O 70583042 572238540 /nfs/dbraw/zinc/23/85/40/572238540.db2.gz DCLYWAVATFFROC-QMMMGPOBSA-N 0 3 199.254 -1.057 20 0 AAADHN CN[C@@H](C)C(=O)NC[C@H](O)COC 70590705 572239189 /nfs/dbraw/zinc/23/91/89/572239189.db2.gz CFZWGJUTOBMIIH-BQBZGAKWSA-N 0 3 190.243 -1.282 20 0 AAADHN COC[C@H](O)CNC(=O)CN 70590490 572239210 /nfs/dbraw/zinc/23/92/10/572239210.db2.gz RXJQHXZYFYFZKY-RXMQYKEDSA-N 0 3 162.189 -1.931 20 0 AAADHN CC[C@H](N)C(=O)NC[C@@H](O)COC 70590697 572239392 /nfs/dbraw/zinc/23/93/92/572239392.db2.gz HMZXHGNSBCTSDZ-RQJHMYQMSA-N 0 3 190.243 -1.153 20 0 AAADHN CN[C@@H](C)C(=O)NC[C@@H](O)COC 70590707 572239483 /nfs/dbraw/zinc/23/94/83/572239483.db2.gz CFZWGJUTOBMIIH-NKWVEPMBSA-N 0 3 190.243 -1.282 20 0 AAADHN COC[C@H](O)CNC[C@H](O)CO 70590372 572239669 /nfs/dbraw/zinc/23/96/69/572239669.db2.gz FWMCXLHXFKWQRN-NKWVEPMBSA-N 0 3 179.216 -2.064 20 0 AAADHN COC[C@H](O)CN[C@@H]1COC[C@@H]1O 70590210 572239796 /nfs/dbraw/zinc/23/97/96/572239796.db2.gz AQWHPCIAPKCXPM-PRJMDXOYSA-N 0 3 191.227 -1.657 20 0 AAADHN CNCC(=O)NC[C@@H](O)COC 70590662 572239948 /nfs/dbraw/zinc/23/99/48/572239948.db2.gz BRVFWDRGOBTIQC-ZCFIWIBFSA-N 0 3 176.216 -1.671 20 0 AAADHN COC[C@H](O)CNC(=O)C(C)(C)N 70590589 572240006 /nfs/dbraw/zinc/24/00/06/572240006.db2.gz UZRQLYGWJZFWLQ-ZCFIWIBFSA-N 0 3 190.243 -1.153 20 0 AAADHN COC[C@@H](O)CNC(=O)[C@H](C)N 70590476 572240095 /nfs/dbraw/zinc/24/00/95/572240095.db2.gz BFRAWFJQIXKZCV-WDSKDSINSA-N 0 3 176.216 -1.543 20 0 AAADHN CNCC(=O)NC[C@H](O)COC 70590661 572240109 /nfs/dbraw/zinc/24/01/09/572240109.db2.gz BRVFWDRGOBTIQC-LURJTMIESA-N 0 3 176.216 -1.671 20 0 AAADHN CC[C@@H](NC[C@@H](O)COC)C(N)=O 70590225 572240157 /nfs/dbraw/zinc/24/01/57/572240157.db2.gz PHQHJUSECWKHSQ-RNFRBKRXSA-N 0 3 190.243 -1.153 20 0 AAADHN COC[C@@H](O)CNC(=O)CN 70590491 572240182 /nfs/dbraw/zinc/24/01/82/572240182.db2.gz RXJQHXZYFYFZKY-YFKPBYRVSA-N 0 3 162.189 -1.931 20 0 AAADHN COC[C@H](O)CNC(=O)[C@@H](C)N 70590533 572240208 /nfs/dbraw/zinc/24/02/08/572240208.db2.gz BFRAWFJQIXKZCV-PHDIDXHHSA-N 0 3 176.216 -1.543 20 0 AAADHN COC[C@@H](O)CNC[C@H](O)CO 70590373 572240354 /nfs/dbraw/zinc/24/03/54/572240354.db2.gz FWMCXLHXFKWQRN-BQBZGAKWSA-N 0 3 179.216 -2.064 20 0 AAADHN CC[C@@H](N)C(=O)NC[C@H](O)COC 70590696 572240517 /nfs/dbraw/zinc/24/05/17/572240517.db2.gz HMZXHGNSBCTSDZ-NKWVEPMBSA-N 0 3 190.243 -1.153 20 0 AAADHN CCNCC(=O)NC[C@@H](O)COC 70590481 572240530 /nfs/dbraw/zinc/24/05/30/572240530.db2.gz NCPHRJVBOAEBMH-SSDOTTSWSA-N 0 3 190.243 -1.281 20 0 AAADHN CC[C@@H](N)C(=O)NC[C@@H](O)COC 70590698 572240797 /nfs/dbraw/zinc/24/07/97/572240797.db2.gz HMZXHGNSBCTSDZ-RNFRBKRXSA-N 0 3 190.243 -1.153 20 0 AAADHN CC[C@@H](NC[C@H](O)COC)C(N)=O 70590223 572240598 /nfs/dbraw/zinc/24/05/98/572240598.db2.gz PHQHJUSECWKHSQ-NKWVEPMBSA-N 0 3 190.243 -1.153 20 0 AAADHN COC[C@H](O)CNC(=O)[C@H](C)N 70590477 572240626 /nfs/dbraw/zinc/24/06/26/572240626.db2.gz BFRAWFJQIXKZCV-NTSWFWBYSA-N 0 3 176.216 -1.543 20 0 AAADHN CC[C@H](N)C(=O)NC[C@H](O)COC 70590695 572240765 /nfs/dbraw/zinc/24/07/65/572240765.db2.gz HMZXHGNSBCTSDZ-BQBZGAKWSA-N 0 3 190.243 -1.153 20 0 AAADHN COC[C@@H](O)CNC(=O)[C@@H](C)N 70590532 572240767 /nfs/dbraw/zinc/24/07/67/572240767.db2.gz BFRAWFJQIXKZCV-RITPCOANSA-N 0 3 176.216 -1.543 20 0 AAADHN NC(=O)CCNC[C@@H](O)CO 88284205 572349580 /nfs/dbraw/zinc/34/95/80/572349580.db2.gz IMLQPAVESZZRGJ-RXMQYKEDSA-N 0 3 162.189 -2.195 20 0 AAADHN OCC(CO)NCc1cnc[nH]1 83693137 572376428 /nfs/dbraw/zinc/37/64/28/572376428.db2.gz FBRFWBRTKSXCDQ-UHFFFAOYSA-N 0 3 171.200 -1.148 20 0 AAADHN OCC(CO)N[C@@H]1COC[C@H]1O 83693802 572377275 /nfs/dbraw/zinc/37/72/75/572377275.db2.gz ZBRFLLFVNOUIGJ-RNFRBKRXSA-N 0 3 177.200 -2.311 20 0 AAADHN OCCOCCNC(CO)CO 83694041 572377368 /nfs/dbraw/zinc/37/73/68/572377368.db2.gz XOJOZWXJFJHOJZ-UHFFFAOYSA-N 0 3 179.216 -2.062 20 0 AAADHN NC(=O)CCNC(CO)CO 83694227 572378720 /nfs/dbraw/zinc/37/87/20/572378720.db2.gz GKPJZDBDOFFHFG-UHFFFAOYSA-N 0 3 162.189 -2.195 20 0 AAADHN CN(C)C(=O)CCNC(CO)CO 83694310 572378819 /nfs/dbraw/zinc/37/88/19/572378819.db2.gz CIEWHXIKOHWHRE-UHFFFAOYSA-N 0 3 190.243 -1.593 20 0 AAADHN COC[C@@H](O)CNC(CO)CO 83695203 572379798 /nfs/dbraw/zinc/37/97/98/572379798.db2.gz LVVIOTHVOVGLNL-ZETCQYMHSA-N 0 3 179.216 -2.064 20 0 AAADHN CNC(=O)CCNC(CO)CO 83695342 572380072 /nfs/dbraw/zinc/38/00/72/572380072.db2.gz VQTCVHAAGJOHTG-UHFFFAOYSA-N 0 3 176.216 -1.935 20 0 AAADHN CCOC[C@@H](O)CNC(CO)CO 83695357 572381269 /nfs/dbraw/zinc/38/12/69/572381269.db2.gz HEVAAORZQBOAJK-QMMMGPOBSA-N 0 3 193.243 -1.673 20 0 AAADHN COC[C@H](O)CNC(CO)CO 83695200 572382726 /nfs/dbraw/zinc/38/27/26/572382726.db2.gz LVVIOTHVOVGLNL-SSDOTTSWSA-N 0 3 179.216 -2.064 20 0 AAADHN CCOC[C@H](O)CNC(CO)CO 83695355 572382964 /nfs/dbraw/zinc/38/29/64/572382964.db2.gz HEVAAORZQBOAJK-MRVPVSSYSA-N 0 3 193.243 -1.673 20 0 AAADHN CCNCC(=O)NCCNC(C)=O 44294389 572387068 /nfs/dbraw/zinc/38/70/68/572387068.db2.gz QWABJVBNLNQGFR-UHFFFAOYSA-N 0 3 187.243 -1.152 20 0 AAADHN CCNCC(=O)N1CCCNC(=O)C1 83748120 572390030 /nfs/dbraw/zinc/39/00/30/572390030.db2.gz ARPXDLLXKSCPQY-UHFFFAOYSA-N 0 3 199.254 -1.056 20 0 AAADHN NC(=O)CCNC(=O)C1(N)CC1 83834286 572429235 /nfs/dbraw/zinc/42/92/35/572429235.db2.gz NGNWFNIPKXMNJN-UHFFFAOYSA-N 0 3 171.200 -1.531 20 0 AAADHN CC(=O)NCCNC(=O)C1(N)CC1 83834283 572429960 /nfs/dbraw/zinc/42/99/60/572429960.db2.gz GSGXEJXLLJIYHM-UHFFFAOYSA-N 0 3 185.227 -1.270 20 0 AAADHN NC(=O)CCCNC(=O)C1(N)CC1 83834693 572430089 /nfs/dbraw/zinc/43/00/89/572430089.db2.gz LCQRCOWVROAZCY-UHFFFAOYSA-N 0 3 185.227 -1.141 20 0 AAADHN CNC(=O)CCNC(=O)C1(N)CC1 83835686 572430721 /nfs/dbraw/zinc/43/07/21/572430721.db2.gz ZEJSDTVNUUJKCT-UHFFFAOYSA-N 0 3 185.227 -1.270 20 0 AAADHN COC[C@H](O)CNC(=O)C1(N)CC1 83836330 572433058 /nfs/dbraw/zinc/43/30/58/572433058.db2.gz ZKMHFIOCCRHKIF-ZCFIWIBFSA-N 0 3 188.227 -1.399 20 0 AAADHN COC[C@@H](O)CNC(=O)C1(N)CC1 83836332 572436916 /nfs/dbraw/zinc/43/69/16/572436916.db2.gz ZKMHFIOCCRHKIF-LURJTMIESA-N 0 3 188.227 -1.399 20 0 AAADHN CNCC(=O)NCC(=O)N1CCCC1 83884213 572439857 /nfs/dbraw/zinc/43/98/57/572439857.db2.gz SGDATGKTKBKBQF-UHFFFAOYSA-N 0 3 199.254 -1.056 20 0 AAADHN CNCC(=O)N1CC[C@H](NC(C)=O)C1 83944994 572459278 /nfs/dbraw/zinc/45/92/78/572459278.db2.gz NCRLIZWGUAXUGC-QMMMGPOBSA-N 0 3 199.254 -1.057 20 0 AAADHN CN(C)C(=O)NCCNC(=O)CN 83930433 572461973 /nfs/dbraw/zinc/46/19/73/572461973.db2.gz ZNZYVPHIAUYVEA-UHFFFAOYSA-N 0 3 188.231 -1.668 20 0 AAADHN CCn1cc(CNC(=O)CN)nn1 83957246 572467713 /nfs/dbraw/zinc/46/77/13/572467713.db2.gz CLBVAEPUHDDMGU-UHFFFAOYSA-N 0 3 183.215 -1.127 20 0 AAADHN CNC(=O)CCNC(=O)CN 45007329 572502178 /nfs/dbraw/zinc/50/21/78/572502178.db2.gz NQIIQGXBDIOELA-UHFFFAOYSA-N 0 3 159.189 -1.803 20 0 AAADHN CC[C@H](N)C(=O)NCCC(=O)NC 45007546 572502322 /nfs/dbraw/zinc/50/23/22/572502322.db2.gz LCCYPEGUANMQSW-LURJTMIESA-N 0 3 187.243 -1.024 20 0 AAADHN CCNC(=O)CNC[C@H](O)COC 70558738 572702499 /nfs/dbraw/zinc/70/24/99/572702499.db2.gz JNXGDUWOEGSTGW-ZETCQYMHSA-N 0 3 190.243 -1.281 20 0 AAADHN NCc1ccnc2nc(C(N)=O)nn12 236170713 572707287 /nfs/dbraw/zinc/70/72/87/572707287.db2.gz JPRZFWFLXCXUQL-UHFFFAOYSA-N 0 3 192.182 -1.318 20 0 AAADHN CNCC(=O)NC[C@@H](O)CO 85249169 572709224 /nfs/dbraw/zinc/70/92/24/572709224.db2.gz PVADYFWKIVREPT-RXMQYKEDSA-N 0 3 162.189 -2.325 20 0 AAADHN CCOC[C@@H](O)CNC[C@@H](O)CO 85248068 572709484 /nfs/dbraw/zinc/70/94/84/572709484.db2.gz OQXXEDVAFSWPMO-SFYZADRCSA-N 0 3 193.243 -1.673 20 0 AAADHN CC(C)NCC(=O)NC[C@@H](O)CO 85249310 572709736 /nfs/dbraw/zinc/70/97/36/572709736.db2.gz CNGWCNRJTUAOSY-SSDOTTSWSA-N 0 3 190.243 -1.546 20 0 AAADHN COC[C@H](O)CNC[C@@H](O)CO 85248120 572709959 /nfs/dbraw/zinc/70/99/59/572709959.db2.gz FWMCXLHXFKWQRN-RNFRBKRXSA-N 0 3 179.216 -2.064 20 0 AAADHN CCNCC(=O)NC[C@@H](O)CO 85249378 572709968 /nfs/dbraw/zinc/70/99/68/572709968.db2.gz CYPPUKBYHXGQAO-ZCFIWIBFSA-N 0 3 176.216 -1.935 20 0 AAADHN COC[C@@H](O)CNC[C@@H](O)CO 85248121 572710571 /nfs/dbraw/zinc/71/05/71/572710571.db2.gz FWMCXLHXFKWQRN-RQJHMYQMSA-N 0 3 179.216 -2.064 20 0 AAADHN CN[C@@H](C)C(=O)NC[C@@H](O)CO 85249383 572710594 /nfs/dbraw/zinc/71/05/94/572710594.db2.gz USHXBGWHNGOUKY-NTSWFWBYSA-N 0 3 176.216 -1.936 20 0 AAADHN CCOC[C@H](O)CNC[C@@H](O)CO 85248066 572710616 /nfs/dbraw/zinc/71/06/16/572710616.db2.gz OQXXEDVAFSWPMO-HTQZYQBOSA-N 0 3 193.243 -1.673 20 0 AAADHN O=C(CNC1CC1)NC[C@@H](O)CO 85249497 572710999 /nfs/dbraw/zinc/71/09/99/572710999.db2.gz UTZROCVFVYOWMY-SSDOTTSWSA-N 0 3 188.227 -1.792 20 0 AAADHN CO[C@@H]1C[NH2+]C[C@H]1[N-]S(C)(=O)=O 77480531 572731800 /nfs/dbraw/zinc/73/18/00/572731800.db2.gz BSYFGLDNMXJRGF-PHDIDXHHSA-N 0 3 194.256 -1.478 20 0 AAADHN C[C@@H](OC1CNC1)C(=O)NC(N)=O 235238478 572732448 /nfs/dbraw/zinc/73/24/48/572732448.db2.gz RWHODMNSBKXGEI-SCSAIBSYSA-N 0 3 187.199 -1.442 20 0 AAADHN C[S@](=O)CCNC(=O)[C@@H](O)CN 238504293 572753296 /nfs/dbraw/zinc/75/32/96/572753296.db2.gz LIXIGMFHHIXHET-UJOLQPBBSA-N 0 3 194.256 -2.199 20 0 AAADHN CNC1(C(=O)NCC(N)=O)CCC1 308134729 572816287 /nfs/dbraw/zinc/81/62/87/572816287.db2.gz NHEOAKWBUFPSHW-UHFFFAOYSA-N 0 3 185.227 -1.270 20 0 AAADHN CC(C(N)=O)S(=O)(=O)[C@H](C)CO 307959424 572845333 /nfs/dbraw/zinc/84/53/33/572845333.db2.gz UWEZVXIOZCFWGO-RFZPGFLSSA-N 0 3 195.240 -1.344 20 0 AAADHN CC(C(N)=O)S(=O)(=O)[C@H](C)CO 307959425 572847015 /nfs/dbraw/zinc/84/70/15/572847015.db2.gz UWEZVXIOZCFWGO-UHNVWZDZSA-N 0 3 195.240 -1.344 20 0 AAADHN CC(C(N)=O)S(=O)(=O)[C@@H](C)CO 307959423 572847750 /nfs/dbraw/zinc/84/77/50/572847750.db2.gz UWEZVXIOZCFWGO-CRCLSJGQSA-N 0 3 195.240 -1.344 20 0 AAADHN CC(C(N)=O)S(=O)(=O)[C@@H](C)CO 307959426 572847868 /nfs/dbraw/zinc/84/78/68/572847868.db2.gz UWEZVXIOZCFWGO-WHFBIAKZSA-N 0 3 195.240 -1.344 20 0 AAADHN CC(=O)NCCN[C@H]1CCNC1=O 308159840 572880158 /nfs/dbraw/zinc/88/01/58/572880158.db2.gz UJUGSYSPOJFFNU-ZETCQYMHSA-N 0 3 185.227 -1.399 20 0 AAADHN CC(=O)NCCN[C@@H]1CCNC1=O 308159839 572880978 /nfs/dbraw/zinc/88/09/78/572880978.db2.gz UJUGSYSPOJFFNU-SSDOTTSWSA-N 0 3 185.227 -1.399 20 0 AAADHN CC(=O)NCCN(C)C(=O)[C@H](C)N 308180296 572903444 /nfs/dbraw/zinc/90/34/44/572903444.db2.gz GUROTIDHCHKNAO-LURJTMIESA-N 0 3 187.243 -1.072 20 0 AAADHN CC(=O)NCCN(C)C(=O)[C@@H](C)N 308180297 572904416 /nfs/dbraw/zinc/90/44/16/572904416.db2.gz GUROTIDHCHKNAO-ZCFIWIBFSA-N 0 3 187.243 -1.072 20 0 AAADHN COC[C@H](N)C(=O)NCc1nc[nH]n1 88003383 572917720 /nfs/dbraw/zinc/91/77/20/572917720.db2.gz GXBOEVJIXMTNRF-YFKPBYRVSA-N 0 3 199.214 -1.605 20 0 AAADHN COC[C@H]([NH3+])C(=O)NCc1nnc[n-]1 88003383 572917721 /nfs/dbraw/zinc/91/77/21/572917721.db2.gz GXBOEVJIXMTNRF-YFKPBYRVSA-N 0 3 199.214 -1.605 20 0 AAADHN COC[C@H](N)C(=O)NCc1nnc[nH]1 88003383 572917723 /nfs/dbraw/zinc/91/77/23/572917723.db2.gz GXBOEVJIXMTNRF-YFKPBYRVSA-N 0 3 199.214 -1.605 20 0 AAADHN CC(=O)NCCN(C)C(=O)CN 308205494 572935307 /nfs/dbraw/zinc/93/53/07/572935307.db2.gz YOPZUYHWSUNWLP-UHFFFAOYSA-N 0 3 173.216 -1.460 20 0 AAADHN NC(=O)CCNC(=O)C1(N)CCC1 88050367 572943223 /nfs/dbraw/zinc/94/32/23/572943223.db2.gz CSLQIWFIVZOYGP-UHFFFAOYSA-N 0 3 185.227 -1.141 20 0 AAADHN CC[C@](C)(N)C(=O)NC[C@@H](O)CO 86808324 572982713 /nfs/dbraw/zinc/98/27/13/572982713.db2.gz IYDLRQSXSFQIPR-SVRRBLITSA-N 0 3 190.243 -1.417 20 0 AAADHN CC[C@@](C)(N)C(=O)NC[C@@H](O)CO 86808326 572983173 /nfs/dbraw/zinc/98/31/73/572983173.db2.gz IYDLRQSXSFQIPR-HTRCEHHLSA-N 0 3 190.243 -1.417 20 0 AAADHN O=S1(=O)CCCN1C1CNC1 82373108 573012889 /nfs/dbraw/zinc/01/28/89/573012889.db2.gz YCUAGDLSGNZXPG-UHFFFAOYSA-N 0 3 176.241 -1.006 20 0 AAADHN C[C@H](NC(=O)C1(N)CCC1)C(N)=O 88050357 573056221 /nfs/dbraw/zinc/05/62/21/573056221.db2.gz LCAYEVOBXSWJMM-YFKPBYRVSA-N 0 3 185.227 -1.142 20 0 AAADHN NC(=O)CNC(=O)C1(N)CCC1 88049991 573056777 /nfs/dbraw/zinc/05/67/77/573056777.db2.gz MSQIAAHRSQMSED-UHFFFAOYSA-N 0 3 171.200 -1.531 20 0 AAADHN CN(C)C[C@@](C)(O)CNC(=O)CO 308251246 573076649 /nfs/dbraw/zinc/07/66/49/573076649.db2.gz FRERONIJZIBXKK-QMMMGPOBSA-N 0 3 190.243 -1.593 20 0 AAADHN CN(C)C[C@](C)(O)CNC(=O)CO 308251245 573079637 /nfs/dbraw/zinc/07/96/37/573079637.db2.gz FRERONIJZIBXKK-MRVPVSSYSA-N 0 3 190.243 -1.593 20 0 AAADHN C[C@H](C[NH3+])NC(=O)c1c[n-]nn1 82577153 573108237 /nfs/dbraw/zinc/10/82/37/573108237.db2.gz GJBOVLZIAWYMME-SCSAIBSYSA-N 0 3 169.188 -1.118 20 0 AAADHN C[C@H](C[NH3+])NC(=O)c1cnn[n-]1 82577153 573108242 /nfs/dbraw/zinc/10/82/42/573108242.db2.gz GJBOVLZIAWYMME-SCSAIBSYSA-N 0 3 169.188 -1.118 20 0 AAADHN C[C@H](C[NH3+])NC(=O)c1cn[n-]n1 82577153 573108247 /nfs/dbraw/zinc/10/82/47/573108247.db2.gz GJBOVLZIAWYMME-SCSAIBSYSA-N 0 3 169.188 -1.118 20 0 AAADHN C[C@@H](C[NH3+])NC(=O)c1c[n-]nn1 82577151 573109311 /nfs/dbraw/zinc/10/93/11/573109311.db2.gz GJBOVLZIAWYMME-BYPYZUCNSA-N 0 3 169.188 -1.118 20 0 AAADHN C[C@@H](C[NH3+])NC(=O)c1cnn[n-]1 82577151 573109322 /nfs/dbraw/zinc/10/93/22/573109322.db2.gz GJBOVLZIAWYMME-BYPYZUCNSA-N 0 3 169.188 -1.118 20 0 AAADHN C[C@@H](C[NH3+])NC(=O)c1cn[n-]n1 82577151 573109330 /nfs/dbraw/zinc/10/93/30/573109330.db2.gz GJBOVLZIAWYMME-BYPYZUCNSA-N 0 3 169.188 -1.118 20 0 AAADHN C[N@@H+]1CC[C@@H](C(=O)[N-]OCCO)C1 308272059 573127591 /nfs/dbraw/zinc/12/75/91/573127591.db2.gz SQGCZPILRQMQFT-SSDOTTSWSA-N 0 3 188.227 -1.022 20 0 AAADHN C[N@H+]1CC[C@@H](C(=O)[N-]OCCO)C1 308272059 573127598 /nfs/dbraw/zinc/12/75/98/573127598.db2.gz SQGCZPILRQMQFT-SSDOTTSWSA-N 0 3 188.227 -1.022 20 0 AAADHN CN(CCO)CCC(=O)NC(N)=O 49957155 573159523 /nfs/dbraw/zinc/15/95/23/573159523.db2.gz MKCSDSDVTFLORD-UHFFFAOYSA-N 0 3 189.215 -1.505 20 0 AAADHN NCC(=O)NCc1nnnn1C1CC1 308850224 573172997 /nfs/dbraw/zinc/17/29/97/573172997.db2.gz QYMZWNJUAHGFLX-UHFFFAOYSA-N 0 3 196.214 -1.417 20 0 AAADHN CN1CCO[C@H](C[C@H](N)C(N)=O)C1 86006054 573224561 /nfs/dbraw/zinc/22/45/61/573224561.db2.gz HOOIIQLXPFDFNK-RQJHMYQMSA-N 0 3 187.243 -1.480 20 0 AAADHN CN1CCO[C@@H](C[C@H](N)C(N)=O)C1 86006056 573226549 /nfs/dbraw/zinc/22/65/49/573226549.db2.gz HOOIIQLXPFDFNK-BQBZGAKWSA-N 0 3 187.243 -1.480 20 0 AAADHN COC[C@H](CO)N[C@@H](C)CC(N)=O 308328355 573254731 /nfs/dbraw/zinc/25/47/31/573254731.db2.gz HBSJRXOJGPVULY-BQBZGAKWSA-N 0 3 190.243 -1.153 20 0 AAADHN COC[C@H](CO)N[C@H](C)CC(N)=O 308328356 573256615 /nfs/dbraw/zinc/25/66/15/573256615.db2.gz HBSJRXOJGPVULY-RQJHMYQMSA-N 0 3 190.243 -1.153 20 0 AAADHN C[C@]1(C(N)=O)CCN(CC(N)=O)C1 235746459 573264400 /nfs/dbraw/zinc/26/44/00/573264400.db2.gz JWTBJQGOFYCDAO-QMMMGPOBSA-N 0 3 185.227 -1.331 20 0 AAADHN O=C(CNC(=O)[C@H]1CCN1)NC1CC1 308854807 573267604 /nfs/dbraw/zinc/26/76/04/573267604.db2.gz LJVJFHTYWPMDFI-SSDOTTSWSA-N 0 3 197.238 -1.257 20 0 AAADHN CCNC(=O)Cn1cc(CN)nn1 50224566 573320023 /nfs/dbraw/zinc/32/00/23/573320023.db2.gz RRIPLEUDXQOMME-UHFFFAOYSA-N 0 3 183.215 -1.127 20 0 AAADHN C[C@H](O)[C@@H](O)CNC(=O)C(C)(C)N 717361481 573336167 /nfs/dbraw/zinc/33/61/67/573336167.db2.gz VWVWDWABGARSSA-WDSKDSINSA-N 0 3 190.243 -1.418 20 0 AAADHN C[C@@H](O)[C@H](O)CNC(=O)C(C)(C)N 717361479 573340098 /nfs/dbraw/zinc/34/00/98/573340098.db2.gz VWVWDWABGARSSA-PHDIDXHHSA-N 0 3 190.243 -1.418 20 0 AAADHN CNC(=O)CCN1C[C@H](O)[C@H](O)C1 86331275 573364752 /nfs/dbraw/zinc/36/47/52/573364752.db2.gz LNRQAGJTTYXRTQ-KNVOCYPGSA-N 0 3 188.227 -1.840 20 0 AAADHN CN(C)CCNC(=O)[C@H]1CCC(=O)N1 74695612 573375074 /nfs/dbraw/zinc/37/50/74/573375074.db2.gz LXGNMTWCWWFOJU-SSDOTTSWSA-N 0 3 199.254 -1.057 20 0 AAADHN CN(C)CCNC(=O)[C@@H]1CCC(=O)N1 74695611 573376225 /nfs/dbraw/zinc/37/62/25/573376225.db2.gz LXGNMTWCWWFOJU-ZETCQYMHSA-N 0 3 199.254 -1.057 20 0 AAADHN C[C@@H](N)C(=O)NC/C=C\CO 717479042 573552554 /nfs/dbraw/zinc/55/25/54/573552554.db2.gz DKUVLXFFSRENSZ-VROIDLATSA-N 0 3 158.201 -1.002 20 0 AAADHN C[C@H](N)C(=O)NC/C=C/CO 717479038 573552824 /nfs/dbraw/zinc/55/28/24/573552824.db2.gz DKUVLXFFSRENSZ-SZKDQXIBSA-N 0 3 158.201 -1.002 20 0 AAADHN COC1(CO)CNC1 257829998 573556785 /nfs/dbraw/zinc/55/67/85/573556785.db2.gz JANABEYEOJKUTR-UHFFFAOYSA-N 0 3 117.148 -1.033 20 0 AAADHN C[C@H](O)CNC(CO)CO 83694652 573594751 /nfs/dbraw/zinc/59/47/51/573594751.db2.gz QGNFPESTPDWYMD-YFKPBYRVSA-N 0 3 149.190 -1.690 20 0 AAADHN C[C@H](N)C(=O)N1CCCNC(=O)C1 83748087 573617614 /nfs/dbraw/zinc/61/76/14/573617614.db2.gz NLUQHXCPGQJGJE-LURJTMIESA-N 0 3 185.227 -1.318 20 0 AAADHN CNCC(=O)N1CCCNC(=O)C1 83748117 573618486 /nfs/dbraw/zinc/61/84/86/573618486.db2.gz DHOCKKMWCJDOFZ-UHFFFAOYSA-N 0 3 185.227 -1.446 20 0 AAADHN C[C@@H](N)C(=O)N1CCCNC(=O)C1 83748086 573620664 /nfs/dbraw/zinc/62/06/64/573620664.db2.gz NLUQHXCPGQJGJE-ZCFIWIBFSA-N 0 3 185.227 -1.318 20 0 AAADHN CCN(CCO)C[C@H](O)CO 96697051 573641690 /nfs/dbraw/zinc/64/16/90/573641690.db2.gz QBRYCOLNGIDGHO-ZETCQYMHSA-N 0 3 163.217 -1.346 20 0 AAADHN CNC(=O)[C@@H]1CCCN(C(=O)CN)C1 83930688 573705319 /nfs/dbraw/zinc/70/53/19/573705319.db2.gz BWBBGQLRFMNAJY-SSDOTTSWSA-N 0 3 199.254 -1.070 20 0 AAADHN CNCC(=O)NCC(=O)NCC1CC1 393075546 573708930 /nfs/dbraw/zinc/70/89/30/573708930.db2.gz OSEDZYXCCIJUBJ-UHFFFAOYSA-N 0 3 199.254 -1.152 20 0 AAADHN NCC(=O)NCc1ccc[nH]c1=O 83956483 573712891 /nfs/dbraw/zinc/71/28/91/573712891.db2.gz YDFGOCGKEXCLMH-UHFFFAOYSA-N 0 3 181.195 -1.050 20 0 AAADHN C[C@@H]1CN(C[C@H](O)CO)CCN1C 122273952 573716416 /nfs/dbraw/zinc/71/64/16/573716416.db2.gz NBAFASUOQBQWMJ-BDAKNGLRSA-N 0 3 188.271 -1.025 20 0 AAADHN C[C@H](N)C(=O)NCC(=O)NCC1CC1 393092523 573758718 /nfs/dbraw/zinc/75/87/18/573758718.db2.gz XPZNRIQLNZBFJR-LURJTMIESA-N 0 3 199.254 -1.024 20 0 AAADHN NCC(=O)NCc1c[nH]cn1 84081116 573763456 /nfs/dbraw/zinc/76/34/56/573763456.db2.gz ISJPOMWOSMOPSS-UHFFFAOYSA-N 0 3 154.173 -1.015 20 0 AAADHN NCC(=O)NCc1cnc[nH]1 84081116 573763464 /nfs/dbraw/zinc/76/34/64/573763464.db2.gz ISJPOMWOSMOPSS-UHFFFAOYSA-N 0 3 154.173 -1.015 20 0 AAADHN CN(C)C(=O)CNC(=O)C(C)(C)N 40920589 573790685 /nfs/dbraw/zinc/79/06/85/573790685.db2.gz ONQLXKGICAAKQD-UHFFFAOYSA-N 0 3 187.243 -1.072 20 0 AAADHN C[C@H](O)[C@@H](C)N1C[C@H](O)[C@H](O)C1 87141649 573796822 /nfs/dbraw/zinc/79/68/22/573796822.db2.gz YTRHAIRFVJHRGC-CWKFCGSDSA-N 0 3 175.228 -1.207 20 0 AAADHN C[C@@H]([C@@H](C)O)N1C[C@H](O)[C@H](O)C1 87141640 573797995 /nfs/dbraw/zinc/79/79/95/573797995.db2.gz YTRHAIRFVJHRGC-FKSUSPILSA-N 0 3 175.228 -1.207 20 0 AAADHN C[C@H](O)[C@H](C)N1C[C@H](O)[C@H](O)C1 87141646 573798217 /nfs/dbraw/zinc/79/82/17/573798217.db2.gz YTRHAIRFVJHRGC-DKXJUACHSA-N 0 3 175.228 -1.207 20 0 AAADHN COC[C@@H](CO)N[C@H](C)CC(N)=O 308459514 573868767 /nfs/dbraw/zinc/86/87/67/573868767.db2.gz HBSJRXOJGPVULY-RNFRBKRXSA-N 0 3 190.243 -1.153 20 0 AAADHN COC[C@@H](CO)N[C@@H](C)CC(N)=O 308459508 573872129 /nfs/dbraw/zinc/87/21/29/573872129.db2.gz HBSJRXOJGPVULY-NKWVEPMBSA-N 0 3 190.243 -1.153 20 0 AAADHN NC[C@H]1CCCN1C(=O)C(N)=O 238553440 573880064 /nfs/dbraw/zinc/88/00/64/573880064.db2.gz MBCQBFRHMCWQJW-RXMQYKEDSA-N 0 3 171.200 -1.579 20 0 AAADHN CCNCC(=O)NCCC(N)=O 44647271 573919669 /nfs/dbraw/zinc/91/96/69/573919669.db2.gz OOHFJOYFYUGNRV-UHFFFAOYSA-N 0 3 173.216 -1.413 20 0 AAADHN CCNCC(=O)N[C@@H](C)C(N)=O 44647254 573924320 /nfs/dbraw/zinc/92/43/20/573924320.db2.gz SHHOTBGQTPHKKZ-YFKPBYRVSA-N 0 3 173.216 -1.414 20 0 AAADHN CNC(=O)CCNC(=O)C(C)(C)N 45007476 573935540 /nfs/dbraw/zinc/93/55/40/573935540.db2.gz YPUJHJCFTUITMX-UHFFFAOYSA-N 0 3 187.243 -1.024 20 0 AAADHN CNC(=O)CCNC(=O)CNC1CC1 45007559 573936063 /nfs/dbraw/zinc/93/60/63/573936063.db2.gz NNVSYHCASQNAEU-UHFFFAOYSA-N 0 3 199.254 -1.009 20 0 AAADHN CNCC(=O)N[C@H](C)C(=O)NC 42572984 573982371 /nfs/dbraw/zinc/98/23/71/573982371.db2.gz HVHSLVQVGYXDPY-RXMQYKEDSA-N 0 3 173.216 -1.544 20 0 AAADHN CC[C@@H](N)C(=O)N[C@H](C)C(=O)NC 42573068 573982390 /nfs/dbraw/zinc/98/23/90/573982390.db2.gz GDMYLJDFEADFEF-PHDIDXHHSA-N 0 3 187.243 -1.026 20 0 AAADHN C[C@@H](C(=O)NCCN)S(C)(=O)=O 128059617 574015265 /nfs/dbraw/zinc/01/52/65/574015265.db2.gz QGSBPBFPOLNVIU-YFKPBYRVSA-N 0 3 194.256 -1.506 20 0 AAADHN NCC(=O)N[C@H]1CCOC1 87785090 574035365 /nfs/dbraw/zinc/03/53/65/574035365.db2.gz RGPZUKUBLZNAQY-YFKPBYRVSA-N 0 3 144.174 -1.150 20 0 AAADHN CC(C)NCC(=O)N[C@@H](C)C(N)=O 37477164 486720332 /nfs/dbraw/zinc/72/03/32/486720332.db2.gz RAGRMBQTVKMHRQ-LURJTMIESA-N 0 3 187.243 -1.026 20 0 AAADHN C[C@H](O)CN[C@H]1CC(=O)NC1=O 45626663 486731129 /nfs/dbraw/zinc/73/11/29/486731129.db2.gz XZZSFMJKHLUGKQ-WHFBIAKZSA-N 0 3 172.184 -1.628 20 0 AAADHN C[C@H](CO)N[C@H]1CC(=O)NC1=O 45626666 486731185 /nfs/dbraw/zinc/73/11/85/486731185.db2.gz AATIYNBEZIZHLA-UHNVWZDZSA-N 0 3 172.184 -1.628 20 0 AAADHN CN(CCO)CCN1CCNC1=O 50104585 486736171 /nfs/dbraw/zinc/73/61/71/486736171.db2.gz LCEUEXVJGAGGFQ-UHFFFAOYSA-N 0 3 187.243 -1.064 20 0 AAADHN CNC(=O)C(=O)NCCN(C)C1CC1 671148746 486743322 /nfs/dbraw/zinc/74/33/22/486743322.db2.gz YBWGBRNFUWTCJO-UHFFFAOYSA-N 0 3 199.254 -1.057 20 0 AAADHN CN[C@@H](C)C(=O)NCC(=O)NC1CC1 54072165 486753474 /nfs/dbraw/zinc/75/34/74/486753474.db2.gz AGZCWBRDNZMYAS-LURJTMIESA-N 0 3 199.254 -1.011 20 0 AAADHN CCNC(=O)CNC(=O)[C@H](C)NC 54072339 486753701 /nfs/dbraw/zinc/75/37/01/486753701.db2.gz UMJHUDFURJZKJC-LURJTMIESA-N 0 3 187.243 -1.153 20 0 AAADHN CNCC(=O)N[C@@H]1CC(=O)N(C)C1 82276136 486809499 /nfs/dbraw/zinc/80/94/99/486809499.db2.gz PVUDVTUBQYZNRU-ZCFIWIBFSA-N 0 3 185.227 -1.447 20 0 AAADHN CN1C[C@@H](NC(=O)CN)CC1=O 82274952 486809763 /nfs/dbraw/zinc/80/97/63/486809763.db2.gz ADLONKYDJLEVQD-YFKPBYRVSA-N 0 3 171.200 -1.708 20 0 AAADHN CN1C[C@H](NC(=O)CN)CC1=O 82274951 486809982 /nfs/dbraw/zinc/80/99/82/486809982.db2.gz ADLONKYDJLEVQD-RXMQYKEDSA-N 0 3 171.200 -1.708 20 0 AAADHN CNCC(=O)N[C@H]1CC(=O)N(C)C1 82276137 486810044 /nfs/dbraw/zinc/81/00/44/486810044.db2.gz PVUDVTUBQYZNRU-LURJTMIESA-N 0 3 185.227 -1.447 20 0 AAADHN CN[C@@H](C)C(=O)N1CCN(C)C(=O)C1 82774726 486826586 /nfs/dbraw/zinc/82/65/86/486826586.db2.gz RBAWFJKDBQRIHR-ZETCQYMHSA-N 0 3 199.254 -1.105 20 0 AAADHN O=c1ccc(CNC[C@@H](O)CO)c[nH]1 83342880 486832636 /nfs/dbraw/zinc/83/26/36/486832636.db2.gz KYXXMUCWOUZPKG-MRVPVSSYSA-N 0 3 198.222 -1.182 20 0 AAADHN O=c1ccc(CNC[C@H](O)CO)c[nH]1 83342879 486833072 /nfs/dbraw/zinc/83/30/72/486833072.db2.gz KYXXMUCWOUZPKG-QMMMGPOBSA-N 0 3 198.222 -1.182 20 0 AAADHN COCCNC(CO)CO 83693993 486839492 /nfs/dbraw/zinc/83/94/92/486839492.db2.gz QHGGQCAZIJXKOZ-UHFFFAOYSA-N 0 3 149.190 -1.424 20 0 AAADHN CC[C@H](O)CNC(CO)CO 83695034 486839740 /nfs/dbraw/zinc/83/97/40/486839740.db2.gz ZERNWTSAGJSJMG-ZETCQYMHSA-N 0 3 163.217 -1.300 20 0 AAADHN OCC(CO)NCCn1cccn1 83694061 486839778 /nfs/dbraw/zinc/83/97/78/486839778.db2.gz IRGLWCSKOWMRHA-UHFFFAOYSA-N 0 3 185.227 -1.174 20 0 AAADHN COCCOCCNC(CO)CO 83695581 486839964 /nfs/dbraw/zinc/83/99/64/486839964.db2.gz MQEYMFNDDMJILX-UHFFFAOYSA-N 0 3 193.243 -1.408 20 0 AAADHN CC[C@@H](O)CNC(CO)CO 83695039 486840146 /nfs/dbraw/zinc/84/01/46/486840146.db2.gz ZERNWTSAGJSJMG-SSDOTTSWSA-N 0 3 163.217 -1.300 20 0 AAADHN CCOCCNC(CO)CO 83694239 486840420 /nfs/dbraw/zinc/84/04/20/486840420.db2.gz VXZUPKQNFBYMBI-UHFFFAOYSA-N 0 3 163.217 -1.034 20 0 AAADHN CCN(C)C(=O)CNC(=O)[C@H](C)N 83929997 486848581 /nfs/dbraw/zinc/84/85/81/486848581.db2.gz CZVCTXXHKZYZHR-LURJTMIESA-N 0 3 187.243 -1.072 20 0 AAADHN CCN(C)C(=O)CNC(=O)[C@@H](C)N 83929993 486848876 /nfs/dbraw/zinc/84/88/76/486848876.db2.gz CZVCTXXHKZYZHR-ZCFIWIBFSA-N 0 3 187.243 -1.072 20 0 AAADHN CCN1C[C@H](NC(=O)CNC)CC1=O 83940272 486850104 /nfs/dbraw/zinc/85/01/04/486850104.db2.gz LQNATEWVZAMHNX-SSDOTTSWSA-N 0 3 199.254 -1.057 20 0 AAADHN CCN1C[C@@H](NC(=O)CNC)CC1=O 83940276 486850398 /nfs/dbraw/zinc/85/03/98/486850398.db2.gz LQNATEWVZAMHNX-ZETCQYMHSA-N 0 3 199.254 -1.057 20 0 AAADHN C[C@H](O)CN[C@H]1CC(=O)N(C)C1=O 84084107 486853746 /nfs/dbraw/zinc/85/37/46/486853746.db2.gz UPSWDPWDYCDWDO-WDSKDSINSA-N 0 3 186.211 -1.286 20 0 AAADHN C[C@@H](O)CN[C@H]1CC(=O)N(C)C1=O 84084108 486853823 /nfs/dbraw/zinc/85/38/23/486853823.db2.gz UPSWDPWDYCDWDO-RITPCOANSA-N 0 3 186.211 -1.286 20 0 AAADHN COCCS(=O)(=O)NC1CNC1 85256377 486865976 /nfs/dbraw/zinc/86/59/76/486865976.db2.gz RHADGNHGGGUILZ-UHFFFAOYSA-N 0 3 194.256 -1.476 20 0 AAADHN CN(C)S(=O)(=O)N(C)C1CNC1 85257878 486867071 /nfs/dbraw/zinc/86/70/71/486867071.db2.gz MATHTTKCGMMSTK-UHFFFAOYSA-N 0 3 193.272 -1.304 20 0 AAADHN COC[C@H](N)C(=O)N1CCNCC1 88002818 486906241 /nfs/dbraw/zinc/90/62/41/486906241.db2.gz IKQMPFFSONOGRK-ZETCQYMHSA-N 0 3 187.243 -1.608 20 0 AAADHN C[C@H](O)CN[C@@H]1CC(=O)NC1=O 105012533 486919556 /nfs/dbraw/zinc/91/95/56/486919556.db2.gz XZZSFMJKHLUGKQ-CRCLSJGQSA-N 0 3 172.184 -1.628 20 0 AAADHN C[C@H](CO)N[C@@H]1CC(=O)NC1=O 105012552 486919568 /nfs/dbraw/zinc/91/95/68/486919568.db2.gz AATIYNBEZIZHLA-RFZPGFLSSA-N 0 3 172.184 -1.628 20 0 AAADHN CN(C)CCN(C)C(=O)CO 115726475 486926938 /nfs/dbraw/zinc/92/69/38/486926938.db2.gz ZVZLKOPMMAYFIA-UHFFFAOYSA-N 0 3 160.217 -1.001 20 0 AAADHN CCN(CC)CCNC(=O)C(N)=O 139963867 486947999 /nfs/dbraw/zinc/94/79/99/486947999.db2.gz JXSDZBBNEXFNEY-UHFFFAOYSA-N 0 3 187.243 -1.070 20 0 AAADHN CN[C@H]1CC(=O)N(CCOC)C1=O 145903009 486951243 /nfs/dbraw/zinc/95/12/43/486951243.db2.gz NQSKWIIKFXHABV-LURJTMIESA-N 0 3 186.211 -1.020 20 0 AAADHN CN[C@@H]1CC(=O)N(CCOC)C1=O 145902810 486951311 /nfs/dbraw/zinc/95/13/11/486951311.db2.gz NQSKWIIKFXHABV-ZCFIWIBFSA-N 0 3 186.211 -1.020 20 0 AAADHN CO[C@@H](C)CNC(CO)CO 167098656 486999187 /nfs/dbraw/zinc/99/91/87/486999187.db2.gz LSQLKNJJQHZGKZ-LURJTMIESA-N 0 3 163.217 -1.036 20 0 AAADHN CO[C@H](C)CNC(CO)CO 167098752 486999610 /nfs/dbraw/zinc/99/96/10/486999610.db2.gz LSQLKNJJQHZGKZ-ZCFIWIBFSA-N 0 3 163.217 -1.036 20 0 AAADHN NC(=O)[C@@H]1CNCCN1C1CC1 215371294 487026822 /nfs/dbraw/zinc/02/68/22/487026822.db2.gz NQOHLHRESMHDHG-ZETCQYMHSA-N 0 3 169.228 -1.092 20 0 AAADHN CNCC(=O)N[C@H](C(N)=O)C(C)C 224487073 487039559 /nfs/dbraw/zinc/03/95/59/487039559.db2.gz JGAAAUOPLNVPNM-ZETCQYMHSA-N 0 3 187.243 -1.168 20 0 AAADHN CNCC(=O)N[C@@H](C(N)=O)C(C)C 224487111 487039976 /nfs/dbraw/zinc/03/99/76/487039976.db2.gz JGAAAUOPLNVPNM-SSDOTTSWSA-N 0 3 187.243 -1.168 20 0 AAADHN C[C@H](CO)N[C@@H]1CC(=O)N(C)C1=O 229908301 487068562 /nfs/dbraw/zinc/06/85/62/487068562.db2.gz NWPVFKGUGYEJFV-PHDIDXHHSA-N 0 3 186.211 -1.286 20 0 AAADHN C[C@@H](CO)N[C@H]1CC(=O)N(C)C1=O 229908305 487068713 /nfs/dbraw/zinc/06/87/13/487068713.db2.gz NWPVFKGUGYEJFV-WDSKDSINSA-N 0 3 186.211 -1.286 20 0 AAADHN C[C@H](CO)N[C@H]1CC(=O)N(C)C1=O 229908310 487068903 /nfs/dbraw/zinc/06/89/03/487068903.db2.gz NWPVFKGUGYEJFV-RITPCOANSA-N 0 3 186.211 -1.286 20 0 AAADHN C[C@@H](CO)N[C@@H]1CC(=O)N(C)C1=O 229908297 487069011 /nfs/dbraw/zinc/06/90/11/487069011.db2.gz NWPVFKGUGYEJFV-NTSWFWBYSA-N 0 3 186.211 -1.286 20 0 AAADHN CC(=O)NCC(=O)NCCN(C)C 244304881 487111292 /nfs/dbraw/zinc/11/12/92/487111292.db2.gz WZYHWGFIVAYVHA-UHFFFAOYSA-N 0 3 187.243 -1.200 20 0 AAADHN CNC(=O)CN1CC[C@](C)(C(N)=O)C1 684628062 487128445 /nfs/dbraw/zinc/12/84/45/487128445.db2.gz GRKALJMEDGITFB-VIFPVBQESA-N 0 3 199.254 -1.070 20 0 AAADHN CNC(=O)CN1CC[C@@](C)(C(N)=O)C1 684628043 487128548 /nfs/dbraw/zinc/12/85/48/487128548.db2.gz GRKALJMEDGITFB-SECBINFHSA-N 0 3 199.254 -1.070 20 0 AAADHN CC(C)[C@H](O)CNC(CO)CO 300897943 487146505 /nfs/dbraw/zinc/14/65/05/487146505.db2.gz PQDQECUPPAQWIM-MRVPVSSYSA-N 0 3 177.244 -1.054 20 0 AAADHN CC(C)[C@@H](O)CNC(CO)CO 300897945 487146575 /nfs/dbraw/zinc/14/65/75/487146575.db2.gz PQDQECUPPAQWIM-QMMMGPOBSA-N 0 3 177.244 -1.054 20 0 AAADHN CN[C@@H](C)C(=O)N[C@@H]1CC(=O)N(C)C1 306214359 487151683 /nfs/dbraw/zinc/15/16/83/487151683.db2.gz YMVCNHQSVNHXJU-NKWVEPMBSA-N 0 3 199.254 -1.059 20 0 AAADHN CN[C@@H](C)C(=O)N[C@H]1CC(=O)N(C)C1 306214358 487152015 /nfs/dbraw/zinc/15/20/15/487152015.db2.gz YMVCNHQSVNHXJU-BQBZGAKWSA-N 0 3 199.254 -1.059 20 0 AAADHN CC1(C)CN[C@H]1C(=O)NCC(N)=O 306673942 487164362 /nfs/dbraw/zinc/16/43/62/487164362.db2.gz OWVYAHGWJFRRGG-LURJTMIESA-N 0 3 185.227 -1.414 20 0 AAADHN CC1(C)CN[C@@H]1C(=O)NCC(N)=O 306673943 487164563 /nfs/dbraw/zinc/16/45/63/487164563.db2.gz OWVYAHGWJFRRGG-ZCFIWIBFSA-N 0 3 185.227 -1.414 20 0 AAADHN CNC(=O)CNC(=O)[C@H]1NCC1(C)C 306996972 487171288 /nfs/dbraw/zinc/17/12/88/487171288.db2.gz URNKZLFAIYBNKZ-SSDOTTSWSA-N 0 3 199.254 -1.153 20 0 AAADHN CNC(=O)CNC(=O)[C@@H]1NCC1(C)C 306996973 487171651 /nfs/dbraw/zinc/17/16/51/487171651.db2.gz URNKZLFAIYBNKZ-ZETCQYMHSA-N 0 3 199.254 -1.153 20 0 AAADHN OCC(CO)NCCn1ccnc1 386515217 487256392 /nfs/dbraw/zinc/25/63/92/487256392.db2.gz CPOVOEJDCDWCES-UHFFFAOYSA-N 0 3 185.227 -1.174 20 0 AAADHN C[C@H](CNC(=O)[C@@H]1CC(=O)N1)N(C)C 666243195 487325520 /nfs/dbraw/zinc/32/55/20/487325520.db2.gz CXQSQTDWINZOHX-RQJHMYQMSA-N 0 3 199.254 -1.059 20 0 AAADHN C[C@H](CNC(=O)[C@H]1CC(=O)N1)N(C)C 666243189 487325673 /nfs/dbraw/zinc/32/56/73/487325673.db2.gz CXQSQTDWINZOHX-RNFRBKRXSA-N 0 3 199.254 -1.059 20 0 AAADHN CNS(=O)(=O)N[C@@H](C)CN(C)C 393322707 582492773 /nfs/dbraw/zinc/49/27/73/582492773.db2.gz PDSVZCGJFBUQSU-LURJTMIESA-N 0 3 195.288 -1.010 20 0 AAADHN CNC(=O)C(=O)NC[C@@H](C)N(C)C 393715046 582493951 /nfs/dbraw/zinc/49/39/51/582493951.db2.gz NOLOJNTUIYWAIE-ZCFIWIBFSA-N 0 3 187.243 -1.201 20 0 AAADHN CNC(=O)C(=O)NC[C@H](C)N(C)C 393715037 582494289 /nfs/dbraw/zinc/49/42/89/582494289.db2.gz NOLOJNTUIYWAIE-LURJTMIESA-N 0 3 187.243 -1.201 20 0 AAADHN C[S@](=O)CC[C@H](N)C(N)=O 142521815 582524609 /nfs/dbraw/zinc/52/46/09/582524609.db2.gz XZNDEVAEXYVPLG-ZXPFJRLXSA-N 0 3 164.230 -1.432 20 0 AAADHN COCC(=O)NCCN(C)CCO 899727874 582563649 /nfs/dbraw/zinc/56/36/49/582563649.db2.gz IPSAKDNCDIMGSO-UHFFFAOYSA-N 0 3 190.243 -1.327 20 0 AAADHN CN(C)CCNC(=O)[C@@H]1C[C@@H]1C(N)=O 899919761 582566577 /nfs/dbraw/zinc/56/65/77/582566577.db2.gz FDLSUHUZAHMUNS-NKWVEPMBSA-N 0 3 199.254 -1.214 20 0 AAADHN C[C@@](O)(CNC(CO)CO)C(F)F 905347464 582647692 /nfs/dbraw/zinc/64/76/92/582647692.db2.gz YYLQESNFKMBJDY-SSDOTTSWSA-N 0 3 199.197 -1.055 20 0 AAADHN C[C@](O)(CNC(CO)CO)C(F)F 905347465 582648022 /nfs/dbraw/zinc/64/80/22/582648022.db2.gz YYLQESNFKMBJDY-ZETCQYMHSA-N 0 3 199.197 -1.055 20 0 AAADHN CN(C(=O)CN)C1CC(O)C1 906090108 582654353 /nfs/dbraw/zinc/65/43/53/582654353.db2.gz GJANDNZYFDPQKI-UHFFFAOYSA-N 0 3 158.201 -1.073 20 0 AAADHN CNCC(=O)NCC(F)(F)CN 379369975 582677491 /nfs/dbraw/zinc/67/74/91/582677491.db2.gz FQIMTCNPQAPZMW-UHFFFAOYSA-N 0 3 181.186 -1.084 20 0 AAADHN CN1C[C@@H](NC(=O)[C@@H]2C[C@@H]2N)CC1=O 818100319 583004024 /nfs/dbraw/zinc/00/40/24/583004024.db2.gz RDYRKZNEYLEAOS-XVMARJQXSA-N 0 3 197.238 -1.320 20 0 AAADHN C[C@H]1C(=O)NCCN1C(=O)[C@@H]1C[C@@H]1N 818099674 583003723 /nfs/dbraw/zinc/00/37/23/583003723.db2.gz IUBDUUPHHLYRID-XVMARJQXSA-N 0 3 197.238 -1.320 20 0 AAADHN CN1C[C@H](NC(=O)[C@@H]2C[C@@H]2N)CC1=O 818100318 583003812 /nfs/dbraw/zinc/00/38/12/583003812.db2.gz RDYRKZNEYLEAOS-QYNIQEEDSA-N 0 3 197.238 -1.320 20 0 AAADHN CNC(=O)CCN(C)C(=O)[C@@H]1C[C@@H]1N 818110774 583004140 /nfs/dbraw/zinc/00/41/40/583004140.db2.gz SOSSUJLMSYRXGL-RQJHMYQMSA-N 0 3 199.254 -1.072 20 0 AAADHN N[C@@H]1C[C@@H]1C(=O)NCCn1cncn1 818117501 583004226 /nfs/dbraw/zinc/00/42/26/583004226.db2.gz QPXHPKLCQVLSQN-NKWVEPMBSA-N 0 3 195.226 -1.259 20 0 AAADHN C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1C[C@@H]1N 818099672 583004316 /nfs/dbraw/zinc/00/43/16/583004316.db2.gz IUBDUUPHHLYRID-QYNIQEEDSA-N 0 3 197.238 -1.320 20 0 AAADHN CCN(C)C(=O)CNC(=O)[C@@H]1C[C@@H]1N 818220493 583005131 /nfs/dbraw/zinc/00/51/31/583005131.db2.gz KYQDXCGVFIJXIB-RQJHMYQMSA-N 0 3 199.254 -1.072 20 0 AAADHN N[C@@H]1C[C@@H]1C(=O)NC1=NCC(=O)N1 832192942 583077160 /nfs/dbraw/zinc/07/71/60/583077160.db2.gz XCNUEVCMJWROBJ-IUYQGCFVSA-N 0 3 182.183 -2.064 20 0 AAADHN CC(=O)NCCN(C)C(=O)[C@@H]1C[C@@H]1N 843505728 583133160 /nfs/dbraw/zinc/13/31/60/583133160.db2.gz KVVTVSMYRARYMV-SFYZADRCSA-N 0 3 199.254 -1.072 20 0 AAADHN C[C@@H](CN)NC(=O)C(=O)NCC1CC1 843470082 583133294 /nfs/dbraw/zinc/13/32/94/583133294.db2.gz QVTSKYUOOFAILY-LURJTMIESA-N 0 3 199.254 -1.024 20 0 AAADHN CN[C@H]1CC(=O)N(CCCO)C1=O 846702570 583158712 /nfs/dbraw/zinc/15/87/12/583158712.db2.gz IUGHVVQCTWNZKW-LURJTMIESA-N 0 3 186.211 -1.284 20 0 AAADHN CN[C@@H]1CC(=O)N(CCCO)C1=O 846702572 583159818 /nfs/dbraw/zinc/15/98/18/583159818.db2.gz IUGHVVQCTWNZKW-ZCFIWIBFSA-N 0 3 186.211 -1.284 20 0 AAADHN COC1CN(c2nc(N)nc(N)n2)C1 858408854 583270155 /nfs/dbraw/zinc/27/01/55/583270155.db2.gz XSXJVWMIUOGYJN-UHFFFAOYSA-N 0 3 196.214 -1.129 20 0 AAADHN Nc1nc(N)nc(N[C@@H]2CC[C@H]2O)n1 858583905 583272134 /nfs/dbraw/zinc/27/21/34/583272134.db2.gz NKLRXZALLZKMLT-QWWZWVQMSA-N 0 3 196.214 -1.029 20 0 AAADHN CN[C@@H](C)C(=O)N1CCNC(=O)[C@H]1C 82476024 490025207 /nfs/dbraw/zinc/02/52/07/490025207.db2.gz JKJRPFBOUWQNRL-NKWVEPMBSA-N 0 3 199.254 -1.059 20 0 AAADHN CN[C@@H](C)C(=O)N1CCNC(=O)[C@@H]1C 82476025 490025243 /nfs/dbraw/zinc/02/52/43/490025243.db2.gz JKJRPFBOUWQNRL-BQBZGAKWSA-N 0 3 199.254 -1.059 20 0 AAADHN C[C@H](O)CN[C@@H]1CC(=O)N(C)C1=O 114650502 490027481 /nfs/dbraw/zinc/02/74/81/490027481.db2.gz UPSWDPWDYCDWDO-NTSWFWBYSA-N 0 3 186.211 -1.286 20 0 AAADHN C[C@@H](O)CN[C@@H]1CC(=O)N(C)C1=O 114650504 490027511 /nfs/dbraw/zinc/02/75/11/490027511.db2.gz UPSWDPWDYCDWDO-PHDIDXHHSA-N 0 3 186.211 -1.286 20 0 AAADHN CCN(CCO)CCNC(N)=O 219886256 490073207 /nfs/dbraw/zinc/07/32/07/490073207.db2.gz POCDEOCBAQGTJU-UHFFFAOYSA-N 0 3 175.232 -1.031 20 0 AAADHN C[C@H]1C(=O)NCCN1C(=O)[C@H]1CCN1 306512737 490122604 /nfs/dbraw/zinc/12/26/04/490122604.db2.gz QKOAKNSGEXFNAJ-NKWVEPMBSA-N 0 3 197.238 -1.305 20 0 AAADHN CC[C@H](C)[C@H](N)C(=O)NCC(N)=O 19517617 491021003 /nfs/dbraw/zinc/02/10/03/491021003.db2.gz OVQWCOOFHSLVEE-FSPLSTOPSA-N 0 3 187.243 -1.039 20 0 AAADHN CC[C@@H](C)[C@H](N)C(=O)NCC(N)=O 19517616 491021005 /nfs/dbraw/zinc/02/10/05/491021005.db2.gz OVQWCOOFHSLVEE-VDTYLAMSSA-N 0 3 187.243 -1.039 20 0 AAADHN C[C@H](O)CN1C[C@H](O)[C@H](O)C1 86331377 491028833 /nfs/dbraw/zinc/02/88/33/491028833.db2.gz XBCIDYDAIVDMJF-LYFYHCNISA-N 0 3 161.201 -1.595 20 0 AAADHN CC[C@@H](O)CN1C[C@H](O)[C@H](O)C1 86331174 491028889 /nfs/dbraw/zinc/02/88/89/491028889.db2.gz SBWUPYULVISRFC-PRJMDXOYSA-N 0 3 175.228 -1.205 20 0 AAADHN COCCN1C[C@H](O)[C@H](O)C1 86331561 491028910 /nfs/dbraw/zinc/02/89/10/491028910.db2.gz OVAWLCNENYVNLI-KNVOCYPGSA-N 0 3 161.201 -1.330 20 0 AAADHN O[C@H]1CN(CCn2cccn2)C[C@H]1O 86331680 491028942 /nfs/dbraw/zinc/02/89/42/491028942.db2.gz UYWBZMHIZBNRTM-DTORHVGOSA-N 0 3 197.238 -1.080 20 0 AAADHN CC[C@H](O)CN1C[C@H](O)[C@H](O)C1 86331171 491029018 /nfs/dbraw/zinc/02/90/18/491029018.db2.gz SBWUPYULVISRFC-BIIVOSGPSA-N 0 3 175.228 -1.205 20 0 AAADHN C[C@@H](O)CN1C[C@H](O)[C@H](O)C1 86331379 491029024 /nfs/dbraw/zinc/02/90/24/491029024.db2.gz XBCIDYDAIVDMJF-QYNIQEEDSA-N 0 3 161.201 -1.595 20 0 AAADHN CN(C)C1CN(c2nnnn2C)C1 307673576 491067126 /nfs/dbraw/zinc/06/71/26/491067126.db2.gz BBVNNKNALFKCJP-UHFFFAOYSA-N 0 3 182.231 -1.040 20 0 AAADHN CCN(CCO)CCNC(=O)CO 308248520 491088039 /nfs/dbraw/zinc/08/80/39/491088039.db2.gz ZNJKHYJYRGVSSB-UHFFFAOYSA-N 0 3 190.243 -1.591 20 0 AAADHN CNC(=O)C(=O)N[C@@H](C)CN(C)C 308273558 491091089 /nfs/dbraw/zinc/09/10/89/491091089.db2.gz UFFBMYOWRZREDE-LURJTMIESA-N 0 3 187.243 -1.201 20 0 AAADHN CNC(=O)C(=O)N(C)CCN(C)C 308331195 491097711 /nfs/dbraw/zinc/09/77/11/491097711.db2.gz ITNWWAMKWNSSHS-UHFFFAOYSA-N 0 3 187.243 -1.248 20 0 AAADHN COCC[C@@H](N)C(=O)NCC(N)=O 52790672 1188769600 /nfs/dbraw/zinc/76/96/00/1188769600.db2.gz BUMNJLYEQLZDQF-RXMQYKEDSA-N 0 3 189.215 -2.048 20 0 AAADHN COCC[C@H](N)C(=O)NCC(N)=O 52790671 1188770119 /nfs/dbraw/zinc/77/01/19/1188770119.db2.gz BUMNJLYEQLZDQF-YFKPBYRVSA-N 0 3 189.215 -2.048 20 0 AAADHN CC[C@@H](NCCC(N)=O)C(N)=O 61676695 1188772900 /nfs/dbraw/zinc/77/29/00/1188772900.db2.gz CJYASQXUAKVBHT-RXMQYKEDSA-N 0 3 173.216 -1.285 20 0 AAADHN CC(C)(CC(N)=O)NC(=O)CN 227063726 1188787662 /nfs/dbraw/zinc/78/76/62/1188787662.db2.gz JWIYCYFDQMDTNK-UHFFFAOYSA-N 0 3 173.216 -1.285 20 0 AAADHN C[C@@H](N)C(=O)NC[C@@]1(O)CCOC1 227153265 1188787912 /nfs/dbraw/zinc/78/79/12/1188787912.db2.gz VCDVEJSHMJBSDO-SVRRBLITSA-N 0 3 188.227 -1.399 20 0 AAADHN C[C@@H](N)C(=O)NC[C@]1(O)CCOC1 227153268 1188787972 /nfs/dbraw/zinc/78/79/72/1188787972.db2.gz VCDVEJSHMJBSDO-HTRCEHHLSA-N 0 3 188.227 -1.399 20 0 AAADHN CNC(=O)CNC(C)(C)CC(N)=O 227059476 1188788141 /nfs/dbraw/zinc/78/81/41/1188788141.db2.gz AFSKCFOVBNOOSV-UHFFFAOYSA-N 0 3 187.243 -1.024 20 0 AAADHN CC[C@@H](N)C(=O)N[C@@H]1COC[C@H]1O 306503309 1188798969 /nfs/dbraw/zinc/79/89/69/1188798969.db2.gz VXWLNPCHCJZYFG-FSDSQADBSA-N 0 3 188.227 -1.400 20 0 AAADHN NCC(=O)NCc1ccc(=O)[nH]n1 306775348 1188801451 /nfs/dbraw/zinc/80/14/51/1188801451.db2.gz WULFWRJQLMDFLV-UHFFFAOYSA-N 0 3 182.183 -1.655 20 0 AAADHN C[C@H](N)C(=O)NCc1ccc(=O)[nH]n1 306833225 1188802437 /nfs/dbraw/zinc/80/24/37/1188802437.db2.gz POQIYANAQPSQMT-YFKPBYRVSA-N 0 3 196.210 -1.267 20 0 AAADHN CNC(=O)[C@H]1CCN(C(=O)CN)C1 307280770 1188806861 /nfs/dbraw/zinc/80/68/61/1188806861.db2.gz ZRFIVZDWMSLRGZ-LURJTMIESA-N 0 3 185.227 -1.460 20 0 AAADHN CNC(=O)[C@@H]1CCN(C(=O)CN)C1 307280771 1188806884 /nfs/dbraw/zinc/80/68/84/1188806884.db2.gz ZRFIVZDWMSLRGZ-ZCFIWIBFSA-N 0 3 185.227 -1.460 20 0 AAADHN CC(C)C(=O)NCCNCC(N)=O 379395470 1188817936 /nfs/dbraw/zinc/81/79/36/1188817936.db2.gz ZOVCRQRDXHVSLE-UHFFFAOYSA-N 0 3 187.243 -1.167 20 0 AAADHN NCC(=O)NCCCn1cncn1 381113131 1188819256 /nfs/dbraw/zinc/81/92/56/1188819256.db2.gz CORUAAWRVFOEEY-UHFFFAOYSA-N 0 3 183.215 -1.257 20 0 AAADHN C[C@@H](O)[C@H](N)C(=O)Nn1ccnn1 1579420435 1188846228 /nfs/dbraw/zinc/84/62/28/1188846228.db2.gz GVYNLNNASHDMDQ-UHNVWZDZSA-N 0 3 185.187 -1.944 20 0 AAADHN C[C@@H](O)[C@H](N)C(=O)Nn1cccn1 1579420628 1188846291 /nfs/dbraw/zinc/84/62/91/1188846291.db2.gz RRSIZQKCZQFUCZ-RITPCOANSA-N 0 3 184.199 -1.339 20 0 AAADHN C[C@@H](O)[C@H](N)C(=O)NCc1c[nH]cn1 1579420079 1188846383 /nfs/dbraw/zinc/84/63/83/1188846383.db2.gz NNYJXGUUSOXAHM-VDTYLAMSSA-N 0 3 198.226 -1.266 20 0 AAADHN C[C@@H](O)[C@H](N)C(=O)Nn1cnnc1 1579420384 1188846590 /nfs/dbraw/zinc/84/65/90/1188846590.db2.gz DDADAMHNMVLVRM-UHNVWZDZSA-N 0 3 185.187 -1.944 20 0 AAADHN NC(=O)NC(=O)COC1CNC1 236204628 697707766 /nfs/dbraw/zinc/70/77/66/697707766.db2.gz OGROPFDOJGLARO-UHFFFAOYSA-N 0 3 173.172 -1.830 20 0 AAADHN C[N@@H+]1CC[C@H](C(=O)[N-]OCCO)C1 308272060 697763923 /nfs/dbraw/zinc/76/39/23/697763923.db2.gz SQGCZPILRQMQFT-ZETCQYMHSA-N 0 3 188.227 -1.022 20 0 AAADHN C[N@H+]1CC[C@H](C(=O)[N-]OCCO)C1 308272060 697763929 /nfs/dbraw/zinc/76/39/29/697763929.db2.gz SQGCZPILRQMQFT-ZETCQYMHSA-N 0 3 188.227 -1.022 20 0 AAADHN C[C@H](O)CN(CCO)C[C@H](O)CO 379373970 697850328 /nfs/dbraw/zinc/85/03/28/697850328.db2.gz XZPQJUGOTGCVEF-YUMQZZPRSA-N 0 3 193.243 -1.985 20 0 AAADHN C[C@@H](O)CN(CCO)C[C@H](O)CO 379373969 697850432 /nfs/dbraw/zinc/85/04/32/697850432.db2.gz XZPQJUGOTGCVEF-SFYZADRCSA-N 0 3 193.243 -1.985 20 0 AAADHN CNC(=O)CNC(=O)[C@@H](C)NC1CC1 383065416 697926061 /nfs/dbraw/zinc/92/60/61/697926061.db2.gz PUWFRPOVEUEILC-ZCFIWIBFSA-N 0 3 199.254 -1.011 20 0 AAADHN CNC(=O)CNC(=O)[C@H](C)NC1CC1 383065413 697926335 /nfs/dbraw/zinc/92/63/35/697926335.db2.gz PUWFRPOVEUEILC-LURJTMIESA-N 0 3 199.254 -1.011 20 0 AAADHN OCCCN(CCO)C[C@H](O)CO 388268114 697948905 /nfs/dbraw/zinc/94/89/05/697948905.db2.gz GCVLXWUQHZIJEI-QMMMGPOBSA-N 0 3 193.243 -1.984 20 0 AAADHN CO[C@@H]1CN(C[C@H](O)CO)C[C@H]1O 395324087 698034297 /nfs/dbraw/zinc/03/42/97/698034297.db2.gz NPSRWWLLBCYXOM-XLPZGREQSA-N 0 3 191.227 -1.969 20 0 AAADHN CCN(CC(=O)OC)C(=O)CN 707330059 698056131 /nfs/dbraw/zinc/05/61/31/698056131.db2.gz PVCMRFWNRBPTGI-UHFFFAOYSA-N 0 3 174.200 -1.033 20 0 AAADHN Cc1c(CN)c(=O)n(C)c(=O)n1C 536953943 325669711 /nfs/dbraw/zinc/66/97/11/325669711.db2.gz LXLBBPJPABTJJO-UHFFFAOYSA-N 0 3 183.211 -1.149 20 0 AAADHN N[C@@]12COC[C@@H]1CS(=O)(=O)C2 536961221 325674024 /nfs/dbraw/zinc/67/40/24/325674024.db2.gz WCYVDULTHHCVNH-PHDIDXHHSA-N 0 3 177.225 -1.241 20 0 AAADHN N[C@]12COC[C@H]1CS(=O)(=O)C2 536961224 325674062 /nfs/dbraw/zinc/67/40/62/325674062.db2.gz WCYVDULTHHCVNH-WDSKDSINSA-N 0 3 177.225 -1.241 20 0 AAADHN CCCNC(=O)CNC(=O)[C@H](C)N 35663417 343135989 /nfs/dbraw/zinc/13/59/89/343135989.db2.gz VLFPTGSYOSQEJE-LURJTMIESA-N 0 3 187.243 -1.024 20 0 AAADHN CNCC(=O)N[C@@H]1CCCCNC1=O 37019265 343157368 /nfs/dbraw/zinc/15/73/68/343157368.db2.gz XDZVHZBXDIXBJT-SSDOTTSWSA-N 0 3 199.254 -1.009 20 0 AAADHN C[C@H](N)C(=O)NC[C@@H]1COCCO1 38062256 343184163 /nfs/dbraw/zinc/18/41/63/343184163.db2.gz QZUHLKPKPVGDIG-NKWVEPMBSA-N 0 3 188.227 -1.135 20 0 AAADHN [NH3+]CCNC(=O)c1c[n-]nn1 70125679 343474537 /nfs/dbraw/zinc/47/45/37/343474537.db2.gz BECLOZMQRVLPFT-UHFFFAOYSA-N 0 3 155.161 -1.507 20 0 AAADHN [NH3+]CCNC(=O)c1cnn[n-]1 70125679 343474538 /nfs/dbraw/zinc/47/45/38/343474538.db2.gz BECLOZMQRVLPFT-UHFFFAOYSA-N 0 3 155.161 -1.507 20 0 AAADHN [NH3+]CCNC(=O)c1cn[n-]n1 70125679 343474539 /nfs/dbraw/zinc/47/45/39/343474539.db2.gz BECLOZMQRVLPFT-UHFFFAOYSA-N 0 3 155.161 -1.507 20 0 AAADHN O=C(N[C@H]1CC[NH2+]C1)c1cn[n-]n1 70842499 343537463 /nfs/dbraw/zinc/53/74/63/343537463.db2.gz DPEMLUYZUMCKNU-YFKPBYRVSA-N 0 3 181.199 -1.104 20 0 AAADHN C[C@@H](N)C(=O)Nc1nnn(C)n1 127203548 343807329 /nfs/dbraw/zinc/80/73/29/343807329.db2.gz SOBYEIUBXHWWNS-GSVOUGTGSA-N 0 3 170.176 -1.504 20 0 AAADHN CNCC(=O)Nc1nnn(C)n1 127204499 343807341 /nfs/dbraw/zinc/80/73/41/343807341.db2.gz BAWALQIBBOSDNV-UHFFFAOYSA-N 0 3 170.176 -1.632 20 0 AAADHN C[C@H](N)C(=O)Nc1nnn(C)n1 127206100 343807359 /nfs/dbraw/zinc/80/73/59/343807359.db2.gz SOBYEIUBXHWWNS-VKHMYHEASA-N 0 3 170.176 -1.504 20 0 AAADHN CC[C@@H](N)C(=O)Nc1nnn(C)n1 127224089 343807895 /nfs/dbraw/zinc/80/78/95/343807895.db2.gz KODDQUHFFNEKNU-SCSAIBSYSA-N 0 3 184.203 -1.114 20 0 AAADHN CC(=O)NCCNCC(N)=O 35138424 166270720 /nfs/dbraw/zinc/27/07/20/166270720.db2.gz YOMJVHFHNYDMNN-UHFFFAOYSA-N 0 3 159.189 -1.803 20 0 AAADHN CC(=O)NCCNCCOCCO 40215891 166270767 /nfs/dbraw/zinc/27/07/67/166270767.db2.gz NFLFUSBMFVFXGG-UHFFFAOYSA-N 0 3 190.243 -1.279 20 0 AAADHN CC(=O)NCCNC(=O)C(C)(C)N 40920773 166271049 /nfs/dbraw/zinc/27/10/49/166271049.db2.gz OBFAIBIZTVPLQY-UHFFFAOYSA-N 0 3 187.243 -1.024 20 0 AAADHN CC(=O)NCCNCC(=O)N(C)C 35138438 166271066 /nfs/dbraw/zinc/27/10/66/166271066.db2.gz ZGMSLXBUFQWCCZ-UHFFFAOYSA-N 0 3 187.243 -1.200 20 0 AAADHN CC(=O)NCCNC(=O)[C@@H](C)N 36746471 166271265 /nfs/dbraw/zinc/27/12/65/166271265.db2.gz QBPIVFBUDLFTAG-RXMQYKEDSA-N 0 3 173.216 -1.414 20 0 AAADHN CC(=O)NCCNCC(=O)NC1CC1 35133235 166271559 /nfs/dbraw/zinc/27/15/59/166271559.db2.gz FMOGXQKUMCCXQE-UHFFFAOYSA-N 0 3 199.254 -1.009 20 0 AAADHN CC(=O)NCCN[C@@H](C)C(N)=O 35138447 166272423 /nfs/dbraw/zinc/27/24/23/166272423.db2.gz NDLHXEIQSUKGDS-YFKPBYRVSA-N 0 3 173.216 -1.414 20 0 AAADHN CC(=O)NCCNC(=O)CNC1CC1 37395080 166272967 /nfs/dbraw/zinc/27/29/67/166272967.db2.gz JQFWDGXNFDSGRI-UHFFFAOYSA-N 0 3 199.254 -1.009 20 0 AAADHN CC(=O)NCCNC(=O)[C@H](C)N 36746470 166273087 /nfs/dbraw/zinc/27/30/87/166273087.db2.gz QBPIVFBUDLFTAG-YFKPBYRVSA-N 0 3 173.216 -1.414 20 0 AAADHN CC(=O)NCCN[C@H](C)C(N)=O 35138448 166273424 /nfs/dbraw/zinc/27/34/24/166273424.db2.gz NDLHXEIQSUKGDS-RXMQYKEDSA-N 0 3 173.216 -1.414 20 0 AAADHN CC(=O)NCCNC(=O)CN 35206865 166273485 /nfs/dbraw/zinc/27/34/85/166273485.db2.gz URPSXMVZYAOWRA-UHFFFAOYSA-N 0 3 159.189 -1.803 20 0 AAADHN CC(C)(N)C(=O)NC[C@@H](O)CO 83340261 166399126 /nfs/dbraw/zinc/39/91/26/166399126.db2.gz PAEXQTGWKUAIRA-RXMQYKEDSA-N 0 3 176.216 -1.807 20 0 AAADHN CC(C)(N)C(=O)NCCC(N)=O 40920776 166399856 /nfs/dbraw/zinc/39/98/56/166399856.db2.gz ANBWRBNPGFEIFS-UHFFFAOYSA-N 0 3 173.216 -1.285 20 0 AAADHN OC[C@@H](O)CN1CC[C@H](O)C1 133719384 343925639 /nfs/dbraw/zinc/92/56/39/343925639.db2.gz LVNHFJFINQPLPD-BQBZGAKWSA-N 0 3 161.201 -1.594 20 0 AAADHN CCN(CC(=O)NC)C(=O)[C@H](C)N 36134730 167152386 /nfs/dbraw/zinc/15/23/86/167152386.db2.gz MYWKKPONKMVZPH-LURJTMIESA-N 0 3 187.243 -1.072 20 0 AAADHN CCN(CC(=O)NC)C(=O)[C@@H](C)N 36134728 167153565 /nfs/dbraw/zinc/15/35/65/167153565.db2.gz MYWKKPONKMVZPH-ZCFIWIBFSA-N 0 3 187.243 -1.072 20 0 AAADHN CCN1CCN(C[C@H](O)CO)CC1 49806290 167213631 /nfs/dbraw/zinc/21/36/31/167213631.db2.gz FXUDCXLESGSEKO-VIFPVBQESA-N 0 3 188.271 -1.023 20 0 AAADHN CCNC(=O)CN(C)C(=O)[C@@H](C)N 37821868 167233991 /nfs/dbraw/zinc/23/39/91/167233991.db2.gz ZRTVWUDASIJGLF-ZCFIWIBFSA-N 0 3 187.243 -1.072 20 0 AAADHN CCNC(=O)CN(C)C(=O)[C@H](C)N 37821869 167235300 /nfs/dbraw/zinc/23/53/00/167235300.db2.gz ZRTVWUDASIJGLF-LURJTMIESA-N 0 3 187.243 -1.072 20 0 AAADHN CCNC(=O)CNC(=O)[C@H](N)CC 36871788 167236676 /nfs/dbraw/zinc/23/66/76/167236676.db2.gz HLMBWOUBKHCZOJ-ZCFIWIBFSA-N 0 3 187.243 -1.024 20 0 AAADHN CCNC(=O)CNC(=O)CNC 35138193 167237006 /nfs/dbraw/zinc/23/70/06/167237006.db2.gz SYEUEXYTKATFGV-UHFFFAOYSA-N 0 3 173.216 -1.542 20 0 AAADHN CCNC(=O)CNC(=O)[C@H](C)N 36780632 167237178 /nfs/dbraw/zinc/23/71/78/167237178.db2.gz XQHHLILPXJHJLB-YFKPBYRVSA-N 0 3 173.216 -1.414 20 0 AAADHN CCNC(=O)CNC(=O)C(C)(C)N 40920796 167237182 /nfs/dbraw/zinc/23/71/82/167237182.db2.gz PYKSOIQACJDGFW-UHFFFAOYSA-N 0 3 187.243 -1.024 20 0 AAADHN CCNC(=O)CNC(=O)CNC1CC1 37390303 167237263 /nfs/dbraw/zinc/23/72/63/167237263.db2.gz QVIJSFCBIYXPSC-UHFFFAOYSA-N 0 3 199.254 -1.009 20 0 AAADHN CCNC(=O)CNC(=O)[C@@H](C)N 36780631 167238239 /nfs/dbraw/zinc/23/82/39/167238239.db2.gz XQHHLILPXJHJLB-RXMQYKEDSA-N 0 3 173.216 -1.414 20 0 AAADHN CCNC(=O)CNCCNC(C)=O 35138435 167239288 /nfs/dbraw/zinc/23/92/88/167239288.db2.gz IBFXRDHBFWSBFE-UHFFFAOYSA-N 0 3 187.243 -1.152 20 0 AAADHN CCNC(=O)[C@@H](C)NC(=O)[C@@H](C)N 32195005 167247201 /nfs/dbraw/zinc/24/72/01/167247201.db2.gz NLVRWGBEOLAAMA-PHDIDXHHSA-N 0 3 187.243 -1.026 20 0 AAADHN CCNC(=O)[C@@H](C)NC(=O)[C@H](C)N 32195010 167247239 /nfs/dbraw/zinc/24/72/39/167247239.db2.gz NLVRWGBEOLAAMA-NTSWFWBYSA-N 0 3 187.243 -1.026 20 0 AAADHN CCNC(=O)[C@@H](C)NC(=O)CNC 35138195 167247469 /nfs/dbraw/zinc/24/74/69/167247469.db2.gz YUFCZSSYBXOSBG-ZCFIWIBFSA-N 0 3 187.243 -1.153 20 0 AAADHN CCNC(=O)[C@H](C)NC(=O)[C@H](C)N 32195013 167249122 /nfs/dbraw/zinc/24/91/22/167249122.db2.gz NLVRWGBEOLAAMA-WDSKDSINSA-N 0 3 187.243 -1.026 20 0 AAADHN CCNC(=O)[C@H](C)NC(=O)[C@@H](C)N 32195008 167249977 /nfs/dbraw/zinc/24/99/77/167249977.db2.gz NLVRWGBEOLAAMA-RITPCOANSA-N 0 3 187.243 -1.026 20 0 AAADHN CCNC(=O)[C@H](C)NC(=O)CNC 35138197 167250631 /nfs/dbraw/zinc/25/06/31/167250631.db2.gz YUFCZSSYBXOSBG-LURJTMIESA-N 0 3 187.243 -1.153 20 0 AAADHN CCNCC(=O)NCCOCCO 44651318 167257859 /nfs/dbraw/zinc/25/78/59/167257859.db2.gz OIBWRNBOCBGPGY-UHFFFAOYSA-N 0 3 190.243 -1.279 20 0 AAADHN CCNCC(=O)NCC(N)=O 44291109 167258814 /nfs/dbraw/zinc/25/88/14/167258814.db2.gz LNHOHUPZLJRPPP-UHFFFAOYSA-N 0 3 159.189 -1.803 20 0 AAADHN CCNCC(=O)N[C@H](C)C(=O)NC 44651531 167259143 /nfs/dbraw/zinc/25/91/43/167259143.db2.gz UZQXKQKUFCKZGL-ZCFIWIBFSA-N 0 3 187.243 -1.153 20 0 AAADHN CCNCC(=O)NCC(=O)NCC 44291065 167259158 /nfs/dbraw/zinc/25/91/58/167259158.db2.gz KUDNEEKVYCPHIR-UHFFFAOYSA-N 0 3 187.243 -1.152 20 0 AAADHN CCNCC(=O)N1CCNC(=O)C1 44294200 167259270 /nfs/dbraw/zinc/25/92/70/167259270.db2.gz QBEALGDWDLXCMZ-UHFFFAOYSA-N 0 3 185.227 -1.446 20 0 AAADHN CCNCC(=O)NCC(=O)N(C)C 44291201 167259967 /nfs/dbraw/zinc/25/99/67/167259967.db2.gz IQXDMWHHABXKKC-UHFFFAOYSA-N 0 3 187.243 -1.200 20 0 AAADHN CCNCC(=O)NCC(=O)OC 44288820 167260276 /nfs/dbraw/zinc/26/02/76/167260276.db2.gz IZYPLDSLEWLLFN-UHFFFAOYSA-N 0 3 174.200 -1.115 20 0 AAADHN CC[C@@H](N)C(=O)N[C@@H](C)C(N)=O 36871758 167519527 /nfs/dbraw/zinc/51/95/27/167519527.db2.gz RUJRXZMNKMIISQ-CRCLSJGQSA-N 0 3 173.216 -1.286 20 0 AAADHN CC[C@H](N)C(=O)NC[C@@H](O)CO 83340258 167651646 /nfs/dbraw/zinc/65/16/46/167651646.db2.gz PVMIPYKQUNMBIM-RITPCOANSA-N 0 3 176.216 -1.807 20 0 AAADHN CN(C)C(=O)CNC(=O)CNC1CC1 37390349 167821401 /nfs/dbraw/zinc/82/14/01/167821401.db2.gz OAWLEVFLRSDFPQ-UHFFFAOYSA-N 0 3 199.254 -1.057 20 0 AAADHN CNC(=O)[C@@H](C)NC(=O)[C@H](C)N 42572981 167968649 /nfs/dbraw/zinc/96/86/49/167968649.db2.gz YGIVVAKQDXCPKN-CRCLSJGQSA-N 0 3 173.216 -1.416 20 0 AAADHN CNC(=O)[C@H](C)NC(=O)[C@H](C)N 42572979 167971485 /nfs/dbraw/zinc/97/14/85/167971485.db2.gz YGIVVAKQDXCPKN-WHFBIAKZSA-N 0 3 173.216 -1.416 20 0 AAADHN CNCC(=O)NCC(=O)NC(C)C 35121738 167984644 /nfs/dbraw/zinc/98/46/44/167984644.db2.gz ZJIHZBWMALLRAT-UHFFFAOYSA-N 0 3 187.243 -1.153 20 0 AAADHN CNCC(=O)NCCC(=O)OC 40419276 167985792 /nfs/dbraw/zinc/98/57/92/167985792.db2.gz AUUZDGSCCMUOMW-UHFFFAOYSA-N 0 3 174.200 -1.115 20 0 AAADHN CN[C@@H](C)C(=O)N1CCNC(=O)C1 54071718 168029385 /nfs/dbraw/zinc/02/93/85/168029385.db2.gz NNORMKJZMIEZOL-LURJTMIESA-N 0 3 185.227 -1.447 20 0 AAADHN CN[C@@H](C)C(=O)N[C@@H](C)C(N)=O 54072290 168029605 /nfs/dbraw/zinc/02/96/05/168029605.db2.gz QKCLHHGLGIRVBA-WHFBIAKZSA-N 0 3 173.216 -1.416 20 0 AAADHN CN[C@@H](C)C(=O)NCC(=O)N(C)C 54072052 168029850 /nfs/dbraw/zinc/02/98/50/168029850.db2.gz XJNDYCSBVRPXCV-LURJTMIESA-N 0 3 187.243 -1.201 20 0 AAADHN CN[C@@H](C)C(=O)NCC(N)=O 54071481 168031243 /nfs/dbraw/zinc/03/12/43/168031243.db2.gz XBWNZAKXXAWHTA-BYPYZUCNSA-N 0 3 159.189 -1.804 20 0 AAADHN COC(=O)C(CN)C(=O)OC 146159471 168079810 /nfs/dbraw/zinc/07/98/10/168079810.db2.gz RHWJSPABDYHOBF-UHFFFAOYSA-N 0 3 161.157 -1.093 20 0 AAADHN COC(=O)CCNC(=O)CN 40419388 168087753 /nfs/dbraw/zinc/08/77/53/168087753.db2.gz VWHJPUHYESFWEO-UHFFFAOYSA-N 0 3 160.173 -1.376 20 0 AAADHN COC(=O)CCN(CCO)CCO 38363473 168088308 /nfs/dbraw/zinc/08/83/08/168088308.db2.gz PDLCQBOPNILNFH-UHFFFAOYSA-N 0 3 191.227 -1.164 20 0 AAADHN COC(=O)CNC(=O)C1(N)CC1 83340092 168092003 /nfs/dbraw/zinc/09/20/03/168092003.db2.gz DBOHIJBAWOUXTJ-UHFFFAOYSA-N 0 3 172.184 -1.233 20 0 AAADHN COC(=O)C1CNC1=O 39117621 168111446 /nfs/dbraw/zinc/11/14/46/168111446.db2.gz UALDMZJTVWPGLP-GSVOUGTGSA-N 0 3 129.115 -1.095 20 0 AAADHN COC(=O)[C@@H]1CNCC1=O 83267804 168112694 /nfs/dbraw/zinc/11/26/94/168112694.db2.gz XPLAAINCPGWHJI-SCSAIBSYSA-N 0 3 143.142 -1.052 20 0 AAADHN COC(=O)[C@@](C)(N)CN 39072755 168113760 /nfs/dbraw/zinc/11/37/60/168113760.db2.gz PVGQUBKVBPGUPH-YFKPBYRVSA-N 0 3 132.163 -1.165 20 0 AAADHN COC(=O)C1CNC1=O 39117623 168122647 /nfs/dbraw/zinc/12/26/47/168122647.db2.gz UALDMZJTVWPGLP-VKHMYHEASA-N 0 3 129.115 -1.095 20 0 AAADHN COC(=O)[C@H]1CNCC1=O 83267805 168122818 /nfs/dbraw/zinc/12/28/18/168122818.db2.gz XPLAAINCPGWHJI-BYPYZUCNSA-N 0 3 143.142 -1.052 20 0 AAADHN COC(=O)[C@](C)(N)CN 95931594 168124059 /nfs/dbraw/zinc/12/40/59/168124059.db2.gz PVGQUBKVBPGUPH-RXMQYKEDSA-N 0 3 132.163 -1.165 20 0 AAADHN COCC(=O)NC[C@H]1CNCCO1 48631598 168148597 /nfs/dbraw/zinc/14/85/97/168148597.db2.gz AWXXHWFEDMWEKV-SSDOTTSWSA-N 0 3 188.227 -1.263 20 0 AAADHN COCC(=O)NC[C@@H]1CNCCO1 48631597 168149414 /nfs/dbraw/zinc/14/94/14/168149414.db2.gz AWXXHWFEDMWEKV-ZETCQYMHSA-N 0 3 188.227 -1.263 20 0 AAADHN COCCN(CCO)CCO 34111589 168162066 /nfs/dbraw/zinc/16/20/66/168162066.db2.gz LANTZOPUEMHZGG-UHFFFAOYSA-N 0 3 163.217 -1.081 20 0 AAADHN COCCNC(=O)CNC[C@H](C)O 42206415 168165974 /nfs/dbraw/zinc/16/59/74/168165974.db2.gz IYVRBBNYGHIXOT-ZETCQYMHSA-N 0 3 190.243 -1.281 20 0 AAADHN COCCNC(=O)[C@H]1CNCCN1 62812601 168166058 /nfs/dbraw/zinc/16/60/58/168166058.db2.gz CQVFNNLPRBRFNU-SSDOTTSWSA-N 0 3 187.243 -1.690 20 0 in-vitro AAADHN COCCNC(=O)CNC[C@@H](C)O 42206418 168166070 /nfs/dbraw/zinc/16/60/70/168166070.db2.gz IYVRBBNYGHIXOT-SSDOTTSWSA-N 0 3 190.243 -1.281 20 0 AAADHN COCCNCC(=O)NCCOC 42206580 168166534 /nfs/dbraw/zinc/16/65/34/168166534.db2.gz WSRRNJBBQLJEKJ-UHFFFAOYSA-N 0 3 190.243 -1.015 20 0 AAADHN COCCNC(=O)[C@@H]1CNCCN1 62812600 168166865 /nfs/dbraw/zinc/16/68/65/168166865.db2.gz CQVFNNLPRBRFNU-ZETCQYMHSA-N 0 3 187.243 -1.690 20 0 in-vitro AAADHN COCCN[C@@H]1COC[C@H]1O 37873080 168167375 /nfs/dbraw/zinc/16/73/75/168167375.db2.gz XGSSGELNCMHZEI-RNFRBKRXSA-N 0 3 161.201 -1.018 20 0 AAADHN COC[C@@H](C)NC(CO)CO 83692217 168181273 /nfs/dbraw/zinc/18/12/73/168181273.db2.gz FHXPZGFFUXTJJZ-ZCFIWIBFSA-N 0 3 163.217 -1.036 20 0 AAADHN COC[C@H](C)NC(CO)CO 83692214 168186923 /nfs/dbraw/zinc/18/69/23/168186923.db2.gz FHXPZGFFUXTJJZ-LURJTMIESA-N 0 3 163.217 -1.036 20 0 AAADHN COC[C@H](N)C(=O)NCCN(C)C 83341468 168190194 /nfs/dbraw/zinc/19/01/94/168190194.db2.gz GYJJOPVQLGAENW-ZETCQYMHSA-N 0 3 189.259 -1.362 20 0 AAADHN CON(C)C(=O)CN1CCNCC1 40859635 168197958 /nfs/dbraw/zinc/19/79/58/168197958.db2.gz OICDQPPQHVLASP-UHFFFAOYSA-N 0 3 187.243 -1.089 20 0 AAADHN CO[C@@H]1NC=C(N)C(=N)N1 261508577 168220976 /nfs/dbraw/zinc/22/09/76/168220976.db2.gz UTOVKPWJJLCANE-RXMQYKEDSA-N 0 3 142.162 -1.323 20 0 AAADHN C[C@@H](CO)N[C@@H]1CC(=O)NC1=O 105012548 168350577 /nfs/dbraw/zinc/35/05/77/168350577.db2.gz AATIYNBEZIZHLA-CRCLSJGQSA-N 0 3 172.184 -1.628 20 0 AAADHN C[C@@H](CO)N[C@H]1CC(=O)NC1=O 45626665 168352249 /nfs/dbraw/zinc/35/22/49/168352249.db2.gz AATIYNBEZIZHLA-WHFBIAKZSA-N 0 3 172.184 -1.628 20 0 AAADHN C[C@@H](N)C(=O)N[C@H]1CCCNC1=O 50397716 168357442 /nfs/dbraw/zinc/35/74/42/168357442.db2.gz SDNAWSDBAUKUDW-RITPCOANSA-N 0 3 185.227 -1.272 20 0 AAADHN C[C@@H](N)C(=O)N1CCNCC1 35728236 168357661 /nfs/dbraw/zinc/35/76/61/168357661.db2.gz QHEOODFMEZZILH-ZCFIWIBFSA-N 0 3 157.217 -1.235 20 0 AAADHN C[C@@H](N)C(=O)NCCC(=O)N(C)C 37751307 168358082 /nfs/dbraw/zinc/35/80/82/168358082.db2.gz RQXTXRSFSAPVHT-ZCFIWIBFSA-N 0 3 187.243 -1.072 20 0 AAADHN C[C@@H](N)C(=O)NCCCC(N)=O 37660273 168358372 /nfs/dbraw/zinc/35/83/72/168358372.db2.gz YDMVIGIQGRBWTF-RXMQYKEDSA-N 0 3 173.216 -1.285 20 0 AAADHN C[C@@H](N)C(=O)NC[C@@H]1COCCO1 38062257 168358381 /nfs/dbraw/zinc/35/83/81/168358381.db2.gz QZUHLKPKPVGDIG-RNFRBKRXSA-N 0 3 188.227 -1.135 20 0 AAADHN C[C@@H](N)C(=O)NC[C@H]1COCCO1 38062259 168358845 /nfs/dbraw/zinc/35/88/45/168358845.db2.gz QZUHLKPKPVGDIG-RQJHMYQMSA-N 0 3 188.227 -1.135 20 0 AAADHN C[C@@H](N)C(=O)N[C@H]1CCC(=O)NC1=O 29563498 168359229 /nfs/dbraw/zinc/35/92/29/168359229.db2.gz YXVYMYJUVFYWDY-UHNVWZDZSA-N 0 3 199.210 -1.745 20 0 AAADHN C[C@@H](N)C(=O)N(C)CC(=O)N(C)C 37271660 168359253 /nfs/dbraw/zinc/35/92/53/168359253.db2.gz XDDOEEQXIRJSPO-ZCFIWIBFSA-N 0 3 187.243 -1.120 20 0 AAADHN C[C@@H](N)C(=O)NCC(=O)N(C)C 37225548 168359258 /nfs/dbraw/zinc/35/92/58/168359258.db2.gz JRPCYGSNYOPCEJ-RXMQYKEDSA-N 0 3 173.216 -1.462 20 0 AAADHN C[C@@H](N)C(=O)N[C@H](C)C(=O)N(C)C 36135907 168359296 /nfs/dbraw/zinc/35/92/96/168359296.db2.gz QUKXNKOVOKIQGK-PHDIDXHHSA-N 0 3 187.243 -1.074 20 0 AAADHN C[C@@H](O)CN[C@H]1CC(=O)NC1=O 45626664 168395927 /nfs/dbraw/zinc/39/59/27/168395927.db2.gz XZZSFMJKHLUGKQ-UHNVWZDZSA-N 0 3 172.184 -1.628 20 0 AAADHN C[C@@H](O)CN[C@@H]1CC(=O)NC1=O 105012537 168395975 /nfs/dbraw/zinc/39/59/75/168395975.db2.gz XZZSFMJKHLUGKQ-RFZPGFLSSA-N 0 3 172.184 -1.628 20 0 AAADHN C[C@@H](O)CN[C@@H]1COC[C@@H]1O 37888460 168396505 /nfs/dbraw/zinc/39/65/05/168396505.db2.gz NGKXZKIYROVSIR-QYNIQEEDSA-N 0 3 161.201 -1.284 20 0 AAADHN C[C@@H]1C(=O)NCCN1C(=O)[C@H]1CCN1 306512738 168409742 /nfs/dbraw/zinc/40/97/42/168409742.db2.gz QKOAKNSGEXFNAJ-RNFRBKRXSA-N 0 3 197.238 -1.305 20 0 AAADHN Cn1c(=O)ccn(CCN)c1=O 82633399 169028748 /nfs/dbraw/zinc/02/87/48/169028748.db2.gz ORCMMKOBMONLLS-UHFFFAOYSA-N 0 3 169.184 -1.494 20 0 AAADHN Cn1cc(CNC(=O)CN)cn1 41055065 169038102 /nfs/dbraw/zinc/03/81/02/169038102.db2.gz WHTFDAJUCWSFIR-UHFFFAOYSA-N 0 3 168.200 -1.005 20 0 AAADHN Cn1cc(CNC[C@H](O)CO)cn1 41054911 169038688 /nfs/dbraw/zinc/03/86/88/169038688.db2.gz GTNQNCDRTSQGHI-QMMMGPOBSA-N 0 3 185.227 -1.137 20 0 AAADHN NC(=O)C(=O)N1CCCNCC1 36904451 169145799 /nfs/dbraw/zinc/14/57/99/169145799.db2.gz CCVSLRZGQLCZJU-UHFFFAOYSA-N 0 3 171.200 -1.706 20 0 AAADHN NC(=O)CCN[C@@H]1COC[C@@H]1O 37891672 169149010 /nfs/dbraw/zinc/14/90/10/169149010.db2.gz MRRPHRNPDUJEGQ-RITPCOANSA-N 0 3 174.200 -1.789 20 0 AAADHN NC(=O)CCN[C@@H]1COC[C@H]1O 37891670 169149327 /nfs/dbraw/zinc/14/93/27/169149327.db2.gz MRRPHRNPDUJEGQ-PHDIDXHHSA-N 0 3 174.200 -1.789 20 0 AAADHN NC(=O)CNC(=O)C1(N)CCCC1 37479362 169151569 /nfs/dbraw/zinc/15/15/69/169151569.db2.gz LQJCKTPTDSCMCP-UHFFFAOYSA-N 0 3 185.227 -1.141 20 0 AAADHN NC(=O)CNC(=O)[C@H]1CCCCN1 19487026 169151690 /nfs/dbraw/zinc/15/16/90/169151690.db2.gz RJEKLOQKSUOFMF-ZCFIWIBFSA-N 0 3 185.227 -1.270 20 0 AAADHN NC(=O)CNC(=O)[C@@H]1CCCCN1 19487024 169151701 /nfs/dbraw/zinc/15/17/01/169151701.db2.gz RJEKLOQKSUOFMF-LURJTMIESA-N 0 3 185.227 -1.270 20 0 AAADHN NC(=O)CNC(=O)CNC1CC1 37390315 169151940 /nfs/dbraw/zinc/15/19/40/169151940.db2.gz CKMHTERYRLWADK-UHFFFAOYSA-N 0 3 171.200 -1.660 20 0 AAADHN NCC(=O)NCCn1cccn1 42542310 169174266 /nfs/dbraw/zinc/17/42/66/169174266.db2.gz PISKYEFVAPJPPP-UHFFFAOYSA-N 0 3 168.200 -1.042 20 0 AAADHN NCC(=O)NC[C@H]1COCCO1 38062217 169174412 /nfs/dbraw/zinc/17/44/12/169174412.db2.gz XPGRLQLKTVRSTO-LURJTMIESA-N 0 3 174.200 -1.523 20 0 AAADHN NCC(=O)NCc1ncc[nH]1 70646689 169174505 /nfs/dbraw/zinc/17/45/05/169174505.db2.gz ZYMQJEQYZRDGBT-UHFFFAOYSA-N 0 3 154.173 -1.015 20 0 AAADHN NCC(=O)NCc1cc[nH]n1 41016280 169174518 /nfs/dbraw/zinc/17/45/18/169174518.db2.gz FAXVJQPVZWPCBH-UHFFFAOYSA-N 0 3 154.173 -1.015 20 0 AAADHN NCC(=O)NCCn1ccnc1 41051022 169174652 /nfs/dbraw/zinc/17/46/52/169174652.db2.gz XIPRGRBFKQUTMS-UHFFFAOYSA-N 0 3 168.200 -1.042 20 0 AAADHN NCC(=O)NCCCC(N)=O 37660232 169174832 /nfs/dbraw/zinc/17/48/32/169174832.db2.gz WVKPXFQYUGMUPM-UHFFFAOYSA-N 0 3 159.189 -1.673 20 0 AAADHN NCC(=O)NC[C@@H]1COCCO1 38062216 169175474 /nfs/dbraw/zinc/17/54/74/169175474.db2.gz XPGRLQLKTVRSTO-ZCFIWIBFSA-N 0 3 174.200 -1.523 20 0 AAADHN NCC(=O)NCc1ccc(=O)[nH]c1 83340531 169175612 /nfs/dbraw/zinc/17/56/12/169175612.db2.gz RSYNBMWGMYERNI-UHFFFAOYSA-N 0 3 181.195 -1.050 20 0 AAADHN NCCNC(=O)C(=O)NC1CCC1 52206634 169188872 /nfs/dbraw/zinc/18/88/72/169188872.db2.gz IXEWDFYALAWZFR-UHFFFAOYSA-N 0 3 185.227 -1.270 20 0 AAADHN NCCNC(=O)C(=O)NC1CC1 37242750 169188915 /nfs/dbraw/zinc/18/89/15/169188915.db2.gz ZUVUQAYYBSGUHE-UHFFFAOYSA-N 0 3 171.200 -1.660 20 0 AAADHN NCCS(=O)(=O)N1CCC(=O)C1 98096464 169191666 /nfs/dbraw/zinc/19/16/66/169191666.db2.gz SSYOXNXWUIZPQD-UHFFFAOYSA-N 0 3 192.240 -1.450 20 0 AAADHN NC[C@@H]1NC(=O)CNC1=O 43120518 169210848 /nfs/dbraw/zinc/21/08/48/169210848.db2.gz ZVSHQXVDRKJVNM-VKHMYHEASA-N 0 3 143.146 -2.440 20 0 AAADHN NCc1cccn(CC(N)=O)c1=O 82637730 169225756 /nfs/dbraw/zinc/22/57/56/169225756.db2.gz QXZRXBGYZHOBEJ-UHFFFAOYSA-N 0 3 181.195 -1.208 20 0 AAADHN NCc1cn(CC(N)=O)nn1 50224562 169226187 /nfs/dbraw/zinc/22/61/87/169226187.db2.gz XHCRZHMGCOSZIJ-UHFFFAOYSA-N 0 3 155.161 -1.778 20 0 AAADHN N[C@@H]1CS(=O)(=O)CC[C@H]1O 82403448 169257803 /nfs/dbraw/zinc/25/78/03/169257803.db2.gz WZSUXUYWRZVHMX-RFZPGFLSSA-N 0 3 165.214 -1.507 20 0 AAADHN N[C@@H]1C[C@@H]1C(=O)N1CCNC(=O)C1 50456342 169258365 /nfs/dbraw/zinc/25/83/65/169258365.db2.gz XRUVIXKZCVAOMB-NTSWFWBYSA-N 0 3 183.211 -1.708 20 0 AAADHN N[C@H]1C[C@@H](O)CNC1=O 82049766 169277857 /nfs/dbraw/zinc/27/78/57/169277857.db2.gz TTXNGYHAVHQESZ-DMTCNVIQSA-N 0 3 130.147 -1.806 20 0 AAADHN Nc1nc(N)nc(NCCCO)n1 40895875 169305769 /nfs/dbraw/zinc/30/57/69/169305769.db2.gz LETMOHPMBKYRPT-UHFFFAOYSA-N 0 3 184.203 -1.170 20 0 AAADHN O=C([C@@H]1CNCCO1)N1CCNCC1 43708071 169362035 /nfs/dbraw/zinc/36/20/35/169362035.db2.gz UVKHGPPHVNIEMC-QMMMGPOBSA-N 0 3 199.254 -1.593 20 0 AAADHN O=C([C@H]1CNCCO1)N1CCNCC1 43708072 169363161 /nfs/dbraw/zinc/36/31/61/169363161.db2.gz UVKHGPPHVNIEMC-MRVPVSSYSA-N 0 3 199.254 -1.593 20 0 AAADHN O=C1CN(C(=O)CNC2CC2)CCN1 37395057 169377204 /nfs/dbraw/zinc/37/72/04/169377204.db2.gz STBZRVPPDPOKHH-UHFFFAOYSA-N 0 3 197.238 -1.303 20 0 AAADHN O=C1OC[C@@H]2[C@H](O)CNC[C@H]12 91692618 169391231 /nfs/dbraw/zinc/39/12/31/169391231.db2.gz RNNCLROQDOOSOR-HCWXCVPCSA-N 0 3 157.169 -1.260 20 0 AAADHN O=C1OC[C@@H]2[C@H](O)CNC[C@@H]12 91692617 169391656 /nfs/dbraw/zinc/39/16/56/169391656.db2.gz RNNCLROQDOOSOR-NGJCXOISSA-N 0 3 157.169 -1.260 20 0 AAADHN O=C1OC[C@H]2[C@H]1CNC[C@@H]2O 101730402 169392057 /nfs/dbraw/zinc/39/20/57/169392057.db2.gz RNNCLROQDOOSOR-SRQIZXRXSA-N 0 3 157.169 -1.260 20 0 AAADHN O=C1OC[C@@H]2[C@@H](O)CNC[C@H]12 101730405 169392069 /nfs/dbraw/zinc/39/20/69/169392069.db2.gz RNNCLROQDOOSOR-ZLUOBGJFSA-N 0 3 157.169 -1.260 20 0 AAADHN OC1[C@H](O)CNC[C@H]1O 6613653 169423343 /nfs/dbraw/zinc/42/33/43/169423343.db2.gz RMCNETIHECSPMZ-QWWZWVQMSA-N 0 3 133.147 -2.328 20 0 in-vitro,metabolite AAADHN CN1CCC(O)(C(N)=O)CC1 39065240 171072471 /nfs/dbraw/zinc/07/24/71/171072471.db2.gz VMJKYXYPUPSWMA-UHFFFAOYSA-N 0 3 158.201 -1.072 20 0 AAADHN NCC(=O)N1CCC[C@@H]1CO 42434848 171085412 /nfs/dbraw/zinc/08/54/12/171085412.db2.gz NBKHGGGZPVKEKG-ZCFIWIBFSA-N 0 3 158.201 -1.072 20 0 AAADHN NCC(=O)N1CCC[C@H]1CO 42434849 171085434 /nfs/dbraw/zinc/08/54/34/171085434.db2.gz NBKHGGGZPVKEKG-LURJTMIESA-N 0 3 158.201 -1.072 20 0 AAADHN COCC(=O)N1CC(N)C1 82590372 171123105 /nfs/dbraw/zinc/12/31/05/171123105.db2.gz LFEXNUSBRGBKCT-UHFFFAOYSA-N 0 3 144.174 -1.198 20 0 AAADHN CO[C@H]1NC=C(N)C(=N)N1 261508578 171220224 /nfs/dbraw/zinc/22/02/24/171220224.db2.gz UTOVKPWJJLCANE-YFKPBYRVSA-N 0 3 142.162 -1.323 20 0 AAADHN C[C@H](O)CN[C@@H]1CNC(=O)C1 229131140 344583197 /nfs/dbraw/zinc/58/31/97/344583197.db2.gz NISCSUAEHLJOCF-WDSKDSINSA-N 0 3 158.201 -1.155 20 0 AAADHN C[C@@H](O)CCN1C[C@H](O)[C@@H](O)C1 235239407 344737176 /nfs/dbraw/zinc/73/71/76/344737176.db2.gz PDSZHDSMRXNEBO-CSMHCCOUSA-N 0 3 175.228 -1.205 20 0 AAADHN C[C@@]1(C(N)=O)CCN(C(=O)CN)C1 235394703 344747914 /nfs/dbraw/zinc/74/79/14/344747914.db2.gz RGNMDGIJFVMXOT-MRVPVSSYSA-N 0 3 185.227 -1.331 20 0 AAADHN C[C@]1(C(N)=O)CCN(C(=O)CN)C1 235744157 344765253 /nfs/dbraw/zinc/76/52/53/344765253.db2.gz RGNMDGIJFVMXOT-QMMMGPOBSA-N 0 3 185.227 -1.331 20 0 AAADHN O=C(N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)c1c[n-]nn1 250748320 344840424 /nfs/dbraw/zinc/84/04/24/344840424.db2.gz BUTFGFWBRVZUDN-KCQQBQQISA-N 0 3 193.210 -1.248 20 0 AAADHN O=C(N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)c1cnn[n-]1 250748320 344840426 /nfs/dbraw/zinc/84/04/26/344840426.db2.gz BUTFGFWBRVZUDN-KCQQBQQISA-N 0 3 193.210 -1.248 20 0 AAADHN O=C(N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)c1cn[n-]n1 250748320 344840427 /nfs/dbraw/zinc/84/04/27/344840427.db2.gz BUTFGFWBRVZUDN-KCQQBQQISA-N 0 3 193.210 -1.248 20 0 AAADHN COC(=O)[C@@H](C)CNC(=O)CN 379377441 346510182 /nfs/dbraw/zinc/51/01/82/346510182.db2.gz XQFGEZJUXMHSSA-YFKPBYRVSA-N 0 3 174.200 -1.130 20 0 AAADHN CN(C)CCN(C)C(=O)[C@@H]1CC(=O)N1 611823081 347043618 /nfs/dbraw/zinc/04/36/18/347043618.db2.gz NTOIOBATHDFQIU-ZETCQYMHSA-N 0 3 199.254 -1.105 20 0 AAADHN C[C@H](O)C(=O)N[C@@H](CO)CN(C)C 614850036 347075053 /nfs/dbraw/zinc/07/50/53/347075053.db2.gz QUOFRRIBTUBLKE-NKWVEPMBSA-N 0 3 190.243 -1.594 20 0 AAADHN CN(C)C[C@H](CO)NC(=O)CO 614846876 347075442 /nfs/dbraw/zinc/07/54/42/347075442.db2.gz JFTZPZRANQPJLK-ZCFIWIBFSA-N 0 3 176.216 -1.983 20 0 AAADHN CC(C)(CO)Nc1nc(N)nc(N)n1 623812870 347265787 /nfs/dbraw/zinc/26/57/87/347265787.db2.gz QIDVOBRCGGXVKA-UHFFFAOYSA-N 0 3 198.230 -1.120 20 0 AAADHN CC(C)[C@](C)(CN)NC(=O)C(N)=O 637852566 347466494 /nfs/dbraw/zinc/46/64/94/347466494.db2.gz NYCMXJOUNFXUIN-QMMMGPOBSA-N 0 3 187.243 -1.039 20 0 AAADHN CCCNC(=O)CCNC(=O)CN 45088567 409365299 /nfs/dbraw/zinc/36/52/99/409365299.db2.gz IZLBCXHEPOHNGP-UHFFFAOYSA-N 0 3 187.243 -1.022 20 0 AAADHN NC(=O)[C@H]1CNCCN1C1CC1 215371247 325627534 /nfs/dbraw/zinc/62/75/34/325627534.db2.gz NQOHLHRESMHDHG-SSDOTTSWSA-N 0 3 169.228 -1.092 20 0 AAADHN CCN(C)S(=O)(=O)N1CC(N)C1 536960936 325674013 /nfs/dbraw/zinc/67/40/13/325674013.db2.gz TWAGYDVLTGGAQK-UHFFFAOYSA-N 0 3 193.272 -1.174 20 0 AAADHN CN(CCO)CCOCCO 5965591 343010697 /nfs/dbraw/zinc/01/06/97/343010697.db2.gz DHFGYXVVIQTUSZ-UHFFFAOYSA-N 0 3 163.217 -1.081 20 0 AAADHN CNCC(=O)N[C@@H](C)C(=O)OC 35039472 343127561 /nfs/dbraw/zinc/12/75/61/343127561.db2.gz DQICLKAXWHMGCQ-YFKPBYRVSA-N 0 3 174.200 -1.117 20 0 AAADHN CCCNC(=O)CNC(=O)CNC 35121737 343128557 /nfs/dbraw/zinc/12/85/57/343128557.db2.gz IDMJHJKYZAMLKH-UHFFFAOYSA-N 0 3 187.243 -1.152 20 0 AAADHN CNCC(=O)N(C)CC(=O)NC1CC1 35135161 343128851 /nfs/dbraw/zinc/12/88/51/343128851.db2.gz SVMLLXOPPSMISO-UHFFFAOYSA-N 0 3 199.254 -1.057 20 0 AAADHN CNCC(=O)N1CCNCC1 35206625 343129892 /nfs/dbraw/zinc/12/98/92/343129892.db2.gz UGEDDILEVKGDKZ-UHFFFAOYSA-N 0 3 157.217 -1.362 20 0 AAADHN CCCNC(=O)CNC(=O)[C@@H](C)N 35663416 343136187 /nfs/dbraw/zinc/13/61/87/343136187.db2.gz VLFPTGSYOSQEJE-ZCFIWIBFSA-N 0 3 187.243 -1.024 20 0 AAADHN C[C@H](NC(=O)[C@@H](C)N)C(N)=O 35795313 343139707 /nfs/dbraw/zinc/13/97/07/343139707.db2.gz DFQJATWYPJPAEU-DMTCNVIQSA-N 0 3 159.189 -1.676 20 0 AAADHN CC[C@@H](N)C(=O)N1CCNC(=O)C1 36871389 343151753 /nfs/dbraw/zinc/15/17/53/343151753.db2.gz KFOHMBGKLYBRPN-ZCFIWIBFSA-N 0 3 185.227 -1.318 20 0 AAADHN CC[C@H](N)C(=O)N1CCNC(=O)C1 36871388 343151883 /nfs/dbraw/zinc/15/18/83/343151883.db2.gz KFOHMBGKLYBRPN-LURJTMIESA-N 0 3 185.227 -1.318 20 0 AAADHN CNC(=O)C(=O)N1CCCNCC1 36904430 343153722 /nfs/dbraw/zinc/15/37/22/343153722.db2.gz PCMPKVIUGYELBT-UHFFFAOYSA-N 0 3 185.227 -1.446 20 0 AAADHN CNCC(=O)N[C@H]1CCCCNC1=O 37019266 343157313 /nfs/dbraw/zinc/15/73/13/343157313.db2.gz XDZVHZBXDIXBJT-ZETCQYMHSA-N 0 3 199.254 -1.009 20 0 AAADHN CNC(=O)CNC(=O)[C@@H]1CCCCN1 37117206 343160366 /nfs/dbraw/zinc/16/03/66/343160366.db2.gz RADYEQQTGUBHPP-ZETCQYMHSA-N 0 3 199.254 -1.009 20 0 AAADHN CNC(=O)CNC(=O)[C@H]1CCCCN1 37117207 343160593 /nfs/dbraw/zinc/16/05/93/343160593.db2.gz RADYEQQTGUBHPP-SSDOTTSWSA-N 0 3 199.254 -1.009 20 0 AAADHN CNC(=O)CNC(=O)[C@H](C)N 37224979 343163138 /nfs/dbraw/zinc/16/31/38/343163138.db2.gz UKQYTWWRCGUDDB-BYPYZUCNSA-N 0 3 159.189 -1.804 20 0 AAADHN CNC(=O)CNC(=O)[C@@H](C)N 37224980 343163207 /nfs/dbraw/zinc/16/32/07/343163207.db2.gz UKQYTWWRCGUDDB-SCSAIBSYSA-N 0 3 159.189 -1.804 20 0 AAADHN CNC(=O)C(=O)NCCN 37242768 343163725 /nfs/dbraw/zinc/16/37/25/343163725.db2.gz DJMHZOSPYIYTEL-UHFFFAOYSA-N 0 3 145.162 -2.193 20 0 AAADHN CNCC(=O)N(C)CC(=O)N(C)C 37249342 343164063 /nfs/dbraw/zinc/16/40/63/343164063.db2.gz NIZLIFRBWWBMAE-UHFFFAOYSA-N 0 3 187.243 -1.248 20 0 AAADHN CNC(=O)CNC(=O)CNC(C)C 37389831 343167777 /nfs/dbraw/zinc/16/77/77/343167777.db2.gz ARUZHBBAJJBKKS-UHFFFAOYSA-N 0 3 187.243 -1.153 20 0 AAADHN CNCC(=O)N1CCN(C(C)=O)CC1 37488717 343171325 /nfs/dbraw/zinc/17/13/25/343171325.db2.gz FZHQUIGJWZLVQY-UHFFFAOYSA-N 0 3 199.254 -1.104 20 0 AAADHN CCOC(=O)CNC(=O)CNC 37713891 343176829 /nfs/dbraw/zinc/17/68/29/343176829.db2.gz YWOBQEIQTHRGDC-UHFFFAOYSA-N 0 3 174.200 -1.115 20 0 AAADHN CCNC(=O)CN(C)C(=O)CNC 37821884 343178656 /nfs/dbraw/zinc/17/86/56/343178656.db2.gz PLUVTJAAMGTFQZ-UHFFFAOYSA-N 0 3 187.243 -1.200 20 0 AAADHN C[C@H](O)CN[C@@H]1COC[C@@H]1O 37888459 343179886 /nfs/dbraw/zinc/17/98/86/343179886.db2.gz NGKXZKIYROVSIR-XVMARJQXSA-N 0 3 161.201 -1.284 20 0 AAADHN C[C@H](N)C(=O)NC[C@H]1COCCO1 38062258 343184099 /nfs/dbraw/zinc/18/40/99/343184099.db2.gz QZUHLKPKPVGDIG-BQBZGAKWSA-N 0 3 188.227 -1.135 20 0 AAADHN CNC(=O)CNC[C@H](C)NC(C)=O 39125817 343202934 /nfs/dbraw/zinc/20/29/34/343202934.db2.gz PHVIQRQQDJCZQK-LURJTMIESA-N 0 3 187.243 -1.153 20 0 AAADHN C[C@H](NC(=O)C(C)(C)N)C(N)=O 40920759 343224401 /nfs/dbraw/zinc/22/44/01/343224401.db2.gz PMJQEZKEHUYDCT-BYPYZUCNSA-N 0 3 173.216 -1.286 20 0 AAADHN CNCC(=O)N[C@H](C)C(=O)OC 42222118 343238413 /nfs/dbraw/zinc/23/84/13/343238413.db2.gz DQICLKAXWHMGCQ-RXMQYKEDSA-N 0 3 174.200 -1.117 20 0 AAADHN CNC(=O)[C@H](C)NC(=O)[C@@H](C)N 42477006 343244206 /nfs/dbraw/zinc/24/42/06/343244206.db2.gz YGIVVAKQDXCPKN-UHNVWZDZSA-N 0 3 173.216 -1.416 20 0 AAADHN C[C@H](N)C(=O)N[C@H]1CCCNC1=O 50397702 343282659 /nfs/dbraw/zinc/28/26/59/343282659.db2.gz SDNAWSDBAUKUDW-WDSKDSINSA-N 0 3 185.227 -1.272 20 0 AAADHN CN(C)C(=O)CNC(=O)[C@@H]1C[C@@H]1N 50458426 343283072 /nfs/dbraw/zinc/28/30/72/343283072.db2.gz PEKCHYFKRWHVNQ-RITPCOANSA-N 0 3 185.227 -1.462 20 0 AAADHN CN(C)C(=O)CN(C)C(=O)[C@@H]1C[C@@H]1N 50458493 343283336 /nfs/dbraw/zinc/28/33/36/343283336.db2.gz JTXGKYNFGRLHFN-RQJHMYQMSA-N 0 3 199.254 -1.120 20 0 AAADHN CN[C@@H](C)C(=O)NCC(=O)OC 52395764 343306048 /nfs/dbraw/zinc/30/60/48/343306048.db2.gz TUXWZBJGXVLXPD-YFKPBYRVSA-N 0 3 174.200 -1.117 20 0 AAADHN C[C@@H](O)CNc1nc(N)nc(N)n1 59445933 343344619 /nfs/dbraw/zinc/34/46/19/343344619.db2.gz QKKALAXLWWYCJS-GSVOUGTGSA-N 0 3 184.203 -1.171 20 0 AAADHN C[C@H](O)CNc1nc(N)nc(N)n1 59445932 343344665 /nfs/dbraw/zinc/34/46/65/343344665.db2.gz QKKALAXLWWYCJS-VKHMYHEASA-N 0 3 184.203 -1.171 20 0 AAADHN CN(CCO)CCN(C)CCO 60193026 343351510 /nfs/dbraw/zinc/35/15/10/343351510.db2.gz ASXVBPCMXXZYHO-UHFFFAOYSA-N 0 3 176.260 -1.165 20 0 AAADHN C[C@H](OC1CNC1)C(N)=O 62809791 343381007 /nfs/dbraw/zinc/38/10/07/343381007.db2.gz VIMDUYAEHKCYLK-BYPYZUCNSA-N 0 3 144.174 -1.151 20 0 AAADHN C[C@@H](OC1CNC1)C(N)=O 62809792 343381116 /nfs/dbraw/zinc/38/11/16/343381116.db2.gz VIMDUYAEHKCYLK-SCSAIBSYSA-N 0 3 144.174 -1.151 20 0 AAADHN O=C(N[C@H]1CC[NH2+]C1)c1c[n-]nn1 70842499 343537461 /nfs/dbraw/zinc/53/74/61/343537461.db2.gz DPEMLUYZUMCKNU-YFKPBYRVSA-N 0 3 181.199 -1.104 20 0 AAADHN O=C(N[C@H]1CC[NH2+]C1)c1cnn[n-]1 70842499 343537462 /nfs/dbraw/zinc/53/74/62/343537462.db2.gz DPEMLUYZUMCKNU-YFKPBYRVSA-N 0 3 181.199 -1.104 20 0 AAADHN Cn1ccnc1CNC(=O)CN 70854771 343538037 /nfs/dbraw/zinc/53/80/37/343538037.db2.gz YDKVXAONMJNHRB-UHFFFAOYSA-N 0 3 168.200 -1.005 20 0 AAADHN OCCN1CCCN(CCO)CC1 70913799 343541554 /nfs/dbraw/zinc/54/15/54/343541554.db2.gz VOOSZSBSFHOXES-UHFFFAOYSA-N 0 3 188.271 -1.021 20 0 in-vitro AAADHN CN1CCO[C@H](CNCC(N)=O)C1 82463066 343604616 /nfs/dbraw/zinc/60/46/16/343604616.db2.gz DBGUVZGYYLXHHF-SSDOTTSWSA-N 0 3 187.243 -1.608 20 0 AAADHN CN1CCO[C@@H](CNCC(N)=O)C1 82463068 343604625 /nfs/dbraw/zinc/60/46/25/343604625.db2.gz DBGUVZGYYLXHHF-ZETCQYMHSA-N 0 3 187.243 -1.608 20 0 AAADHN NC(=O)CN1CC(N)C1 82595650 343607134 /nfs/dbraw/zinc/60/71/34/343607134.db2.gz RBAJVWRQOKNUKB-UHFFFAOYSA-N 0 3 129.163 -1.885 20 0 AAADHN CCNC(=O)CN1CC(N)C1 82595701 343607549 /nfs/dbraw/zinc/60/75/49/343607549.db2.gz FQCCOBBLZMMJNA-UHFFFAOYSA-N 0 3 157.217 -1.235 20 0 AAADHN COCCNC(=O)CN1CC(N)C1 82595846 343607596 /nfs/dbraw/zinc/60/75/96/343607596.db2.gz SHZNEPKJNRGSQM-UHFFFAOYSA-N 0 3 187.243 -1.608 20 0 AAADHN NC1CN(CC(=O)N2CCOCC2)C1 82595516 343607655 /nfs/dbraw/zinc/60/76/55/343607655.db2.gz IGDOWKLBZVEZOH-UHFFFAOYSA-N 0 3 199.254 -1.512 20 0 AAADHN CCC(=O)N[C@H]1CNC[C@@H](C(N)=O)C1 83254879 343617645 /nfs/dbraw/zinc/61/76/45/343617645.db2.gz RXAWLOPRQVRUGI-NKWVEPMBSA-N 0 3 199.254 -1.024 20 0 AAADHN CCC(=O)N[C@@H]1CNC[C@@H](C(N)=O)C1 83254881 343617810 /nfs/dbraw/zinc/61/78/10/343617810.db2.gz RXAWLOPRQVRUGI-BQBZGAKWSA-N 0 3 199.254 -1.024 20 0 AAADHN CCC(=O)N[C@@H]1CNC[C@H](C(N)=O)C1 83254883 343617877 /nfs/dbraw/zinc/61/78/77/343617877.db2.gz RXAWLOPRQVRUGI-RQJHMYQMSA-N 0 3 199.254 -1.024 20 0 AAADHN CCC(=O)N[C@H]1CNC[C@H](C(N)=O)C1 83254882 343617920 /nfs/dbraw/zinc/61/79/20/343617920.db2.gz RXAWLOPRQVRUGI-RNFRBKRXSA-N 0 3 199.254 -1.024 20 0 AAADHN CC(=O)NCC(=O)N1CC(N)C1 83635003 343621922 /nfs/dbraw/zinc/62/19/22/343621922.db2.gz HHFCDYVWVFZPNJ-UHFFFAOYSA-N 0 3 171.200 -1.708 20 0 AAADHN NC1CN(C(=O)Cn2cncn2)C1 83635352 343621861 /nfs/dbraw/zinc/62/18/61/343621861.db2.gz GCAVZNXRRMETRK-UHFFFAOYSA-N 0 3 181.199 -1.552 20 0 AAADHN NC1CN(C(=O)Cn2cnnn2)C1 83635166 343621893 /nfs/dbraw/zinc/62/18/93/343621893.db2.gz HIWDOHKGFSJPSE-UHFFFAOYSA-N 0 3 182.187 -2.157 20 0 AAADHN COC(=O)CCCNC(CO)CO 83695014 343623673 /nfs/dbraw/zinc/62/36/73/343623673.db2.gz DPOBPJZJTNIPIN-UHFFFAOYSA-N 0 3 191.227 -1.118 20 0 AAADHN CCOC(=O)CCNC(CO)CO 83695677 343623782 /nfs/dbraw/zinc/62/37/82/343623782.db2.gz XOUOHTAZKCFDRU-UHFFFAOYSA-N 0 3 191.227 -1.118 20 0 AAADHN COC(=O)CCNC(CO)CO 83695281 343623802 /nfs/dbraw/zinc/62/38/02/343623802.db2.gz XKDHWKKDJICUFV-UHFFFAOYSA-N 0 3 177.200 -1.508 20 0 AAADHN CCN1C[C@@H](NC(=O)CN)CC1=O 83940247 343628596 /nfs/dbraw/zinc/62/85/96/343628596.db2.gz KEGMULCWQFFKER-LURJTMIESA-N 0 3 185.227 -1.318 20 0 AAADHN CCS(=O)(=O)NC1CNC1 85256543 343641668 /nfs/dbraw/zinc/64/16/68/343641668.db2.gz NURAPUHDOHRJQG-UHFFFAOYSA-N 0 3 164.230 -1.103 20 0 AAADHN CN(C)S(=O)(=O)NC1CNC1 85256436 343641896 /nfs/dbraw/zinc/64/18/96/343641896.db2.gz YDNQTDFDVKTRGA-UHFFFAOYSA-N 0 3 179.245 -1.646 20 0 AAADHN COC(=O)CCN1C[C@H](O)[C@H](O)C1 86331488 343650891 /nfs/dbraw/zinc/65/08/91/343650891.db2.gz ZCCFHNTXYGADAS-KNVOCYPGSA-N 0 3 189.211 -1.413 20 0 AAADHN NC1(C(=O)N2CCNC(=O)C2)CCC1 88050132 343666833 /nfs/dbraw/zinc/66/68/33/343666833.db2.gz NGIWWPSEZPDLPU-UHFFFAOYSA-N 0 3 197.238 -1.174 20 0 AAADHN CN1CCN(C2=CN[C@H]3N=C3N2)CC1 98181532 343706575 /nfs/dbraw/zinc/70/65/75/343706575.db2.gz LFCXAXJFVKDXET-QMMMGPOBSA-N 0 3 193.254 -1.036 20 0 AAADHN CN1CCN(C2=CN[C@@H]3N=C3N2)CC1 100183492 343712413 /nfs/dbraw/zinc/71/24/13/343712413.db2.gz LFCXAXJFVKDXET-MRVPVSSYSA-N 0 3 193.254 -1.036 20 0 AAADHN CC[C@H](N)C(=O)Nc1nnn(C)n1 127202810 343807428 /nfs/dbraw/zinc/80/74/28/343807428.db2.gz KODDQUHFFNEKNU-BYPYZUCNSA-N 0 3 184.203 -1.114 20 0 AAADHN Cn1nnc(NC(=O)C2(N)CC2)n1 127214773 343807453 /nfs/dbraw/zinc/80/74/53/343807453.db2.gz QSHDLTFVBFPACF-UHFFFAOYSA-N 0 3 182.187 -1.360 20 0 AAADHN CCNCC(=O)Nc1nnn(C)n1 127234258 343807920 /nfs/dbraw/zinc/80/79/20/343807920.db2.gz MUAWXKPFZXWAEK-UHFFFAOYSA-N 0 3 184.203 -1.242 20 0 AAADHN CN[C@@H](C)C(=O)Nc1nnn(C)n1 127234493 343808000 /nfs/dbraw/zinc/80/80/00/343808000.db2.gz NSUXMZNFLOFEKW-BYPYZUCNSA-N 0 3 184.203 -1.244 20 0 AAADHN Cn1nnc(NC(=O)C(C)(C)N)n1 127242745 343808602 /nfs/dbraw/zinc/80/86/02/343808602.db2.gz IFBKUSMUKDWXPE-UHFFFAOYSA-N 0 3 184.203 -1.114 20 0 AAADHN CNCC(=O)Nc1ncnn1C 127279635 343809255 /nfs/dbraw/zinc/80/92/55/343809255.db2.gz SWEHBEROIFVRGF-UHFFFAOYSA-N 0 3 169.188 -1.027 20 0 AAADHN CNS(=O)(=O)N1CCN[C@H](C)C1 142248218 344011217 /nfs/dbraw/zinc/01/12/17/344011217.db2.gz PXVALZCWGHYIKY-ZCFIWIBFSA-N 0 3 193.272 -1.256 20 0 AAADHN CNS(=O)(=O)N1CCN[C@@H](C)C1 142248011 344011330 /nfs/dbraw/zinc/01/13/30/344011330.db2.gz PXVALZCWGHYIKY-LURJTMIESA-N 0 3 193.272 -1.256 20 0 AAADHN NC(=O)CN1CCCC[C@@H](N)C1=O 142778110 344014716 /nfs/dbraw/zinc/01/47/16/344014716.db2.gz UOXJDGVQZSKGOC-ZCFIWIBFSA-N 0 3 185.227 -1.189 20 0 AAADHN NC(=O)CN1CCCC[C@H](N)C1=O 142778316 344014795 /nfs/dbraw/zinc/01/47/95/344014795.db2.gz UOXJDGVQZSKGOC-LURJTMIESA-N 0 3 185.227 -1.189 20 0 AAADHN C[C@H](CO)Nc1nc(N)nc(N)n1 142779506 344014823 /nfs/dbraw/zinc/01/48/23/344014823.db2.gz SYBIDHSPWXIORR-GSVOUGTGSA-N 0 3 184.203 -1.171 20 0 AAADHN C[C@@H](CO)Nc1nc(N)nc(N)n1 142779328 344014852 /nfs/dbraw/zinc/01/48/52/344014852.db2.gz SYBIDHSPWXIORR-VKHMYHEASA-N 0 3 184.203 -1.171 20 0 AAADHN CN(CCO)c1nc(N)nc(N)n1 148936354 344060313 /nfs/dbraw/zinc/06/03/13/344060313.db2.gz CAPYTMKLHANVOS-UHFFFAOYSA-N 0 3 184.203 -1.536 20 0 AAADHN CCN(CCO)c1nc(N)nc(N)n1 148936125 344060419 /nfs/dbraw/zinc/06/04/19/344060419.db2.gz ZQSBPUHHRNRFKN-UHFFFAOYSA-N 0 3 198.230 -1.145 20 0 AAADHN C[C@H](O)CCN1C[C@H](O)[C@H](O)C1 156373688 344084640 /nfs/dbraw/zinc/08/46/40/344084640.db2.gz PDSZHDSMRXNEBO-BIIVOSGPSA-N 0 3 175.228 -1.205 20 0 AAADHN C[C@@H](O)CCN1C[C@H](O)[C@H](O)C1 156373809 344084920 /nfs/dbraw/zinc/08/49/20/344084920.db2.gz PDSZHDSMRXNEBO-PRJMDXOYSA-N 0 3 175.228 -1.205 20 0 AAADHN NS(=O)(=O)NCCN1CCCC1 160788838 344177506 /nfs/dbraw/zinc/17/75/06/344177506.db2.gz JMDYJBDYGORZSP-UHFFFAOYSA-N 0 3 193.272 -1.125 20 0 AAADHN CNS(=O)(=O)N1CCNC[C@@H]1C 160847846 344178806 /nfs/dbraw/zinc/17/88/06/344178806.db2.gz YPRWDYWKKUKNDR-LURJTMIESA-N 0 3 193.272 -1.256 20 0 AAADHN CNS(=O)(=O)N1CCNC[C@H]1C 160847709 344179035 /nfs/dbraw/zinc/17/90/35/344179035.db2.gz YPRWDYWKKUKNDR-ZCFIWIBFSA-N 0 3 193.272 -1.256 20 0 AAADHN CNCC(=O)Nc1ccc(=O)[nH]n1 161113439 344185314 /nfs/dbraw/zinc/18/53/14/344185314.db2.gz MWMDKDKOJZKBGZ-UHFFFAOYSA-N 0 3 182.183 -1.072 20 0 AAADHN CNC1CN(C(N)=O)C1 215677506 344391155 /nfs/dbraw/zinc/39/11/55/344391155.db2.gz AOFSAUNKZWHBLP-UHFFFAOYSA-N 0 3 129.163 -1.031 20 0 AAADHN CNC1CN(S(C)(=O)=O)C1 216218687 344395564 /nfs/dbraw/zinc/39/55/64/344395564.db2.gz OQEVKMUBRWEWFB-UHFFFAOYSA-N 0 3 164.230 -1.150 20 0 AAADHN CN1CCO[C@@H](C[C@@H](N)C(N)=O)C1 219553964 344425112 /nfs/dbraw/zinc/42/51/12/344425112.db2.gz HOOIIQLXPFDFNK-NKWVEPMBSA-N 0 3 187.243 -1.480 20 0 AAADHN CN1CCO[C@H](C[C@@H](N)C(N)=O)C1 219554036 344425203 /nfs/dbraw/zinc/42/52/03/344425203.db2.gz HOOIIQLXPFDFNK-RNFRBKRXSA-N 0 3 187.243 -1.480 20 0 AAADHN C[C@H](N)C(=O)N[C@H]1CCN(C)C1=O 225448830 344481582 /nfs/dbraw/zinc/48/15/82/344481582.db2.gz NRMLGHBRGFRKFC-WDSKDSINSA-N 0 3 185.227 -1.320 20 0 AAADHN C[C@H](N)C(=O)N[C@@H]1CCN(C)C1=O 225448796 344481748 /nfs/dbraw/zinc/48/17/48/344481748.db2.gz NRMLGHBRGFRKFC-NTSWFWBYSA-N 0 3 185.227 -1.320 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H]1CCN(C)C1=O 225449316 344481814 /nfs/dbraw/zinc/48/18/14/344481814.db2.gz NRMLGHBRGFRKFC-PHDIDXHHSA-N 0 3 185.227 -1.320 20 0 AAADHN C[C@@H](N)C(=O)N[C@H]1CCN(C)C1=O 225449853 344481870 /nfs/dbraw/zinc/48/18/70/344481870.db2.gz NRMLGHBRGFRKFC-RITPCOANSA-N 0 3 185.227 -1.320 20 0 AAADHN C[C@@H](NC(=O)CN)c1nc[nH]n1 226409395 344502264 /nfs/dbraw/zinc/50/22/64/344502264.db2.gz OTYSKYDNRWGBCV-SCSAIBSYSA-N 0 3 169.188 -1.059 20 0 AAADHN C[C@H](NC(=O)CN)c1nc[nH]n1 226409399 344502478 /nfs/dbraw/zinc/50/24/78/344502478.db2.gz OTYSKYDNRWGBCV-BYPYZUCNSA-N 0 3 169.188 -1.059 20 0 AAADHN C[C@H](O)CN[C@H]1CNC(=O)C1 229131158 344583235 /nfs/dbraw/zinc/58/32/35/344583235.db2.gz NISCSUAEHLJOCF-NTSWFWBYSA-N 0 3 158.201 -1.155 20 0 AAADHN C[C@@H](O)CN[C@@H]1CNC(=O)C1 229131131 344582955 /nfs/dbraw/zinc/58/29/55/344582955.db2.gz NISCSUAEHLJOCF-RITPCOANSA-N 0 3 158.201 -1.155 20 0 AAADHN C[C@@H](O)CN[C@H]1CNC(=O)C1 229131147 344583176 /nfs/dbraw/zinc/58/31/76/344583176.db2.gz NISCSUAEHLJOCF-PHDIDXHHSA-N 0 3 158.201 -1.155 20 0 AAADHN O[C@H]1CN(CCn2cccn2)C[C@@H]1O 229214923 344586228 /nfs/dbraw/zinc/58/62/28/344586228.db2.gz UYWBZMHIZBNRTM-IUCAKERBSA-N 0 3 197.238 -1.080 20 0 AAADHN CN[C@@H](C)C(=O)N[C@@H]1CCN(C)C1=O 230256195 344630174 /nfs/dbraw/zinc/63/01/74/344630174.db2.gz XNOCWSWOQQTBNR-NKWVEPMBSA-N 0 3 199.254 -1.059 20 0 AAADHN CN[C@@H](C)C(=O)N[C@H]1CCN(C)C1=O 230256204 344630179 /nfs/dbraw/zinc/63/01/79/344630179.db2.gz XNOCWSWOQQTBNR-BQBZGAKWSA-N 0 3 199.254 -1.059 20 0 AAADHN C[C@H](O)CCN1C[C@H](O)[C@@H](O)C1 235533633 344752909 /nfs/dbraw/zinc/75/29/09/344752909.db2.gz PDSZHDSMRXNEBO-FXQIFTODSA-N 0 3 175.228 -1.205 20 0 AAADHN CC[C@@H](O)CN1C[C@H](O)[C@@H](O)C1 233893663 344705820 /nfs/dbraw/zinc/70/58/20/344705820.db2.gz SBWUPYULVISRFC-CSMHCCOUSA-N 0 3 175.228 -1.205 20 0 AAADHN CC[C@H](O)CN1C[C@H](O)[C@@H](O)C1 234049330 344710639 /nfs/dbraw/zinc/71/06/39/344710639.db2.gz SBWUPYULVISRFC-FXQIFTODSA-N 0 3 175.228 -1.205 20 0 AAADHN COC(=O)CCN1C[C@H](O)[C@@H](O)C1 234519570 344722353 /nfs/dbraw/zinc/72/23/53/344722353.db2.gz ZCCFHNTXYGADAS-BQBZGAKWSA-N 0 3 189.211 -1.413 20 0 AAADHN COCCN1C[C@H](O)[C@@H](O)C1 234666698 344725146 /nfs/dbraw/zinc/72/51/46/344725146.db2.gz OVAWLCNENYVNLI-BQBZGAKWSA-N 0 3 161.201 -1.330 20 0 AAADHN C[C@@H](CO)CN1C[C@H](O)[C@@H](O)C1 235114535 344733225 /nfs/dbraw/zinc/73/32/25/344733225.db2.gz XFQURLQNIUCUHU-CSMHCCOUSA-N 0 3 175.228 -1.348 20 0 AAADHN C[C@@H](O)CN1C[C@H](O)[C@@H](O)C1 235227050 344736582 /nfs/dbraw/zinc/73/65/82/344736582.db2.gz XBCIDYDAIVDMJF-VQVTYTSYSA-N 0 3 161.201 -1.595 20 0 AAADHN C[C@H](CO)CN1C[C@H](O)[C@@H](O)C1 235479932 344751136 /nfs/dbraw/zinc/75/11/36/344751136.db2.gz XFQURLQNIUCUHU-FXQIFTODSA-N 0 3 175.228 -1.348 20 0 AAADHN C[C@H](O)CN1C[C@H](O)[C@@H](O)C1 235568052 344755988 /nfs/dbraw/zinc/75/59/88/344755988.db2.gz XBCIDYDAIVDMJF-ACZMJKKPSA-N 0 3 161.201 -1.595 20 0 AAADHN C[C@H](O)CN[C@@H]1COC[C@H]1O 252450512 344897687 /nfs/dbraw/zinc/89/76/87/344897687.db2.gz NGKXZKIYROVSIR-RRKCRQDMSA-N 0 3 161.201 -1.284 20 0 AAADHN O[C@H]1CN(CCc2cn[nH]c2)C[C@@H]1O 306165685 345057246 /nfs/dbraw/zinc/05/72/46/345057246.db2.gz CRMWQBKLZNFJAQ-IUCAKERBSA-N 0 3 197.238 -1.010 20 0 AAADHN C[C@H](O)CN1C[C@@H](O)[C@H](CO)C1 306196166 345085655 /nfs/dbraw/zinc/08/56/55/345085655.db2.gz JTIFFEKLSRNLIR-BIIVOSGPSA-N 0 3 175.228 -1.348 20 0 AAADHN C[C@H](O)CN1C[C@@H](CO)[C@@H](O)C1 306196168 345085684 /nfs/dbraw/zinc/08/56/84/345085684.db2.gz JTIFFEKLSRNLIR-FXQIFTODSA-N 0 3 175.228 -1.348 20 0 AAADHN C[C@H](O)CN1C[C@@H](O)[C@@H](CO)C1 306196172 345085860 /nfs/dbraw/zinc/08/58/60/345085860.db2.gz JTIFFEKLSRNLIR-XLPZGREQSA-N 0 3 175.228 -1.348 20 0 AAADHN C[C@H](O)CN1C[C@H](O)[C@@H](CO)C1 306196170 345085863 /nfs/dbraw/zinc/08/58/63/345085863.db2.gz JTIFFEKLSRNLIR-RNJXMRFFSA-N 0 3 175.228 -1.348 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H]1COC[C@H]1O 306233450 345127147 /nfs/dbraw/zinc/12/71/47/345127147.db2.gz LYYVBQNGVZYEQN-HSUXUTPPSA-N 0 3 174.200 -1.791 20 0 AAADHN CNC(=O)N1C[C@H](O)[C@@H](N(C)C)C1 306243918 345135983 /nfs/dbraw/zinc/13/59/83/345135983.db2.gz TZFFDYILLIYTIE-BQBZGAKWSA-N 0 3 187.243 -1.068 20 0 AAADHN C[C@H](N)C(=O)N[C@@H]1CC(=O)N(C)C1 306292010 345174099 /nfs/dbraw/zinc/17/40/99/345174099.db2.gz RTORLLIQLPWOHP-NTSWFWBYSA-N 0 3 185.227 -1.320 20 0 AAADHN C[C@H](N)C(=O)N[C@H]1CC(=O)N(C)C1 306292011 345174524 /nfs/dbraw/zinc/17/45/24/345174524.db2.gz RTORLLIQLPWOHP-WDSKDSINSA-N 0 3 185.227 -1.320 20 0 AAADHN C[C@H](N)C(=O)Nc1cc(C(N)=O)[nH]n1 306313414 345192693 /nfs/dbraw/zinc/19/26/93/345192693.db2.gz XJORMUOFBAXFLJ-VKHMYHEASA-N 0 3 197.198 -1.206 20 0 AAADHN NC1(C(=O)N[C@@H]2COC[C@H]2O)CC1 306340235 345215409 /nfs/dbraw/zinc/21/54/09/345215409.db2.gz LBBRNZPFMMQMCL-PHDIDXHHSA-N 0 3 186.211 -1.646 20 0 AAADHN CC(C)(N)C(=O)N[C@@H]1COC[C@@H]1O 306347510 345221230 /nfs/dbraw/zinc/22/12/30/345221230.db2.gz RCJDJMMJBWNEMP-RITPCOANSA-N 0 3 188.227 -1.400 20 0 AAADHN CC(C)(N)C(=O)N[C@@H]1COC[C@H]1O 306347509 345221558 /nfs/dbraw/zinc/22/15/58/345221558.db2.gz RCJDJMMJBWNEMP-PHDIDXHHSA-N 0 3 188.227 -1.400 20 0 AAADHN C[C@@H]1CNCCN1C(=O)CN 306358725 345229929 /nfs/dbraw/zinc/22/99/29/345229929.db2.gz BIYDOPVWFZUKQY-ZCFIWIBFSA-N 0 3 157.217 -1.235 20 0 AAADHN C[C@H]1CNCCN1C(=O)CN 306364617 345234260 /nfs/dbraw/zinc/23/42/60/345234260.db2.gz BIYDOPVWFZUKQY-LURJTMIESA-N 0 3 157.217 -1.235 20 0 AAADHN C[C@@H](O)CN1C[C@H](O)[C@@H](CO)C1 306465591 345325975 /nfs/dbraw/zinc/32/59/75/345325975.db2.gz JTIFFEKLSRNLIR-PRJMDXOYSA-N 0 3 175.228 -1.348 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H]1CC(=O)N(C)C1 306456069 345315491 /nfs/dbraw/zinc/31/54/91/345315491.db2.gz RTORLLIQLPWOHP-PHDIDXHHSA-N 0 3 185.227 -1.320 20 0 AAADHN C[C@@H](N)C(=O)N[C@H]1CC(=O)N(C)C1 306456070 345315659 /nfs/dbraw/zinc/31/56/59/345315659.db2.gz RTORLLIQLPWOHP-RITPCOANSA-N 0 3 185.227 -1.320 20 0 AAADHN C[C@@H](O)CN1C[C@@H](O)[C@@H](CO)C1 306465588 345325998 /nfs/dbraw/zinc/32/59/98/345325998.db2.gz JTIFFEKLSRNLIR-BWZBUEFSSA-N 0 3 175.228 -1.348 20 0 AAADHN C[C@@H](O)CN1C[C@@H](CO)[C@@H](O)C1 306465589 345326190 /nfs/dbraw/zinc/32/61/90/345326190.db2.gz JTIFFEKLSRNLIR-CSMHCCOUSA-N 0 3 175.228 -1.348 20 0 AAADHN C[C@@H](O)CN1C[C@@H](O)[C@H](CO)C1 306465590 345326297 /nfs/dbraw/zinc/32/62/97/345326297.db2.gz JTIFFEKLSRNLIR-GJMOJQLCSA-N 0 3 175.228 -1.348 20 0 AAADHN OCCN1CC[C@H](CO)[C@@H](O)C1 306473704 345337289 /nfs/dbraw/zinc/33/72/89/345337289.db2.gz DRWAXSRADICQEF-SFYZADRCSA-N 0 3 175.228 -1.346 20 0 AAADHN OCCN1CC[C@H](CO)[C@H](O)C1 306473702 345337359 /nfs/dbraw/zinc/33/73/59/345337359.db2.gz DRWAXSRADICQEF-HTQZYQBOSA-N 0 3 175.228 -1.346 20 0 AAADHN OCCN1CC[C@@H](CO)[C@H](O)C1 306473703 345337455 /nfs/dbraw/zinc/33/74/55/345337455.db2.gz DRWAXSRADICQEF-JGVFFNPUSA-N 0 3 175.228 -1.346 20 0 AAADHN OCCN1CC[C@@H](CO)[C@@H](O)C1 306473706 345338313 /nfs/dbraw/zinc/33/83/13/345338313.db2.gz DRWAXSRADICQEF-YUMQZZPRSA-N 0 3 175.228 -1.346 20 0 AAADHN C[C@@H](O)CN[C@@H]1COC[C@H]1O 306500375 345374024 /nfs/dbraw/zinc/37/40/24/345374024.db2.gz NGKXZKIYROVSIR-FSDSQADBSA-N 0 3 161.201 -1.284 20 0 AAADHN CC[C@H](N)C(=O)N[C@@H]1COC[C@H]1O 306503311 345377546 /nfs/dbraw/zinc/37/75/46/345377546.db2.gz VXWLNPCHCJZYFG-RRKCRQDMSA-N 0 3 188.227 -1.400 20 0 AAADHN C[C@H]1CN(C(=O)CN)CCN1 306505300 345379121 /nfs/dbraw/zinc/37/91/21/345379121.db2.gz FBZILXDPWDXPQM-LURJTMIESA-N 0 3 157.217 -1.235 20 0 AAADHN C[C@@H]1CN(C(=O)CN)CCN1 306528958 345400443 /nfs/dbraw/zinc/40/04/43/345400443.db2.gz FBZILXDPWDXPQM-ZCFIWIBFSA-N 0 3 157.217 -1.235 20 0 AAADHN C[C@@H]1C[C@H](O)CN1C[C@H](O)CO 306550612 345426208 /nfs/dbraw/zinc/42/62/08/345426208.db2.gz FMFRRNPVLARYSI-CSMHCCOUSA-N 0 3 175.228 -1.205 20 0 AAADHN C[C@@H]1C[C@@H](O)CN1C[C@H](O)CO 306550614 345426212 /nfs/dbraw/zinc/42/62/12/345426212.db2.gz FMFRRNPVLARYSI-PRJMDXOYSA-N 0 3 175.228 -1.205 20 0 AAADHN CO[C@@H]1CN(C(=O)[C@H](C)N)C[C@H]1O 306658742 345523632 /nfs/dbraw/zinc/52/36/32/345523632.db2.gz OIEWACGHYHRTAY-RRKCRQDMSA-N 0 3 188.227 -1.448 20 0 AAADHN NCC(=O)N1C[C@H]2C(=O)NC(=O)[C@H]2C1 306667410 345530143 /nfs/dbraw/zinc/53/01/43/345530143.db2.gz VLBGIOVZJVWJHY-SYDPRGILSA-N 0 3 197.194 -2.324 20 0 AAADHN C[C@H](N)C(=O)N[C@@H]1COC[C@H]1O 306753128 345592583 /nfs/dbraw/zinc/59/25/83/345592583.db2.gz LYYVBQNGVZYEQN-KVQBGUIXSA-N 0 3 174.200 -1.791 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H]1COC[C@@H]1O 306753141 345592604 /nfs/dbraw/zinc/59/26/04/345592604.db2.gz LYYVBQNGVZYEQN-PBXRRBTRSA-N 0 3 174.200 -1.791 20 0 AAADHN C[C@H]1CN(C(=O)CN)C[C@H]1O 306769669 345603485 /nfs/dbraw/zinc/60/34/85/345603485.db2.gz QKBWSJXPLPKZSF-NTSWFWBYSA-N 0 3 158.201 -1.216 20 0 AAADHN C[C@@H]1CN(C(=O)CN)C[C@@H]1O 306769671 345603517 /nfs/dbraw/zinc/60/35/17/345603517.db2.gz QKBWSJXPLPKZSF-RITPCOANSA-N 0 3 158.201 -1.216 20 0 AAADHN C[C@H]1CN(C(=O)CN)C[C@@H]1O 306769672 345603588 /nfs/dbraw/zinc/60/35/88/345603588.db2.gz QKBWSJXPLPKZSF-WDSKDSINSA-N 0 3 158.201 -1.216 20 0 AAADHN C[C@@H]1CN(C(=O)CN)C[C@H]1O 306769670 345603688 /nfs/dbraw/zinc/60/36/88/345603688.db2.gz QKBWSJXPLPKZSF-PHDIDXHHSA-N 0 3 158.201 -1.216 20 0 AAADHN CN1CCN(C(=O)[C@H]2CCN2)CC1=O 306850170 345656917 /nfs/dbraw/zinc/65/69/17/345656917.db2.gz OWBIKPCLSJDZQS-SSDOTTSWSA-N 0 3 197.238 -1.351 20 0 AAADHN CN1CC[C@@](O)(CNC(N)=O)C1 306926964 345702698 /nfs/dbraw/zinc/70/26/98/345702698.db2.gz RTWGTKJFQIWQKS-SSDOTTSWSA-N 0 3 173.216 -1.279 20 0 AAADHN CN1CC[C@](O)(CNC(N)=O)C1 306926965 345702814 /nfs/dbraw/zinc/70/28/14/345702814.db2.gz RTWGTKJFQIWQKS-ZETCQYMHSA-N 0 3 173.216 -1.279 20 0 AAADHN NC1(C(=O)N[C@@H]2COC[C@@H]2O)CC1 307028527 345765174 /nfs/dbraw/zinc/76/51/74/345765174.db2.gz LBBRNZPFMMQMCL-RITPCOANSA-N 0 3 186.211 -1.646 20 0 AAADHN C[C@@H](N)C(=O)NCc1c[nH]c(=O)[nH]1 307039620 345771915 /nfs/dbraw/zinc/77/19/15/345771915.db2.gz IPDLYSHNRGAWFG-SCSAIBSYSA-N 0 3 184.199 -1.334 20 0 AAADHN CNC(=O)NC[C@]1(O)CCN(C)C1 307067315 345790415 /nfs/dbraw/zinc/79/04/15/345790415.db2.gz SMZLOVVBITXMMF-MRVPVSSYSA-N 0 3 187.243 -1.018 20 0 AAADHN CNC(=O)NC[C@@]1(O)CCN(C)C1 307067320 345790584 /nfs/dbraw/zinc/79/05/84/345790584.db2.gz SMZLOVVBITXMMF-QMMMGPOBSA-N 0 3 187.243 -1.018 20 0 AAADHN Cn1nnc(NC(=O)[C@H]2CCN2)n1 307075901 345795701 /nfs/dbraw/zinc/79/57/01/345795701.db2.gz KSQUMTOJXSTEJB-SCSAIBSYSA-N 0 3 182.187 -1.490 20 0 AAADHN CC(C)(N)C(=O)NC[C@@H]1CNC(=O)C1 307216691 345897781 /nfs/dbraw/zinc/89/77/81/345897781.db2.gz UFQMVSWWQGOOES-LURJTMIESA-N 0 3 199.254 -1.024 20 0 AAADHN CC(C)(N)C(=O)NC[C@H]1CNC(=O)C1 307216692 345897830 /nfs/dbraw/zinc/89/78/30/345897830.db2.gz UFQMVSWWQGOOES-ZCFIWIBFSA-N 0 3 199.254 -1.024 20 0 AAADHN CO[C@@H]1CN(C(=O)[C@@H](C)N)C[C@H]1O 307237369 345913477 /nfs/dbraw/zinc/91/34/77/345913477.db2.gz OIEWACGHYHRTAY-FSDSQADBSA-N 0 3 188.227 -1.448 20 0 AAADHN C[C@H](N)C(=O)N[C@@H]1COC[C@@H]1O 307250436 345922732 /nfs/dbraw/zinc/92/27/32/345922732.db2.gz LYYVBQNGVZYEQN-JKUQZMGJSA-N 0 3 174.200 -1.791 20 0 AAADHN CO[C@@H]1CN(C(=O)CN)C[C@H]1O 307270938 345938325 /nfs/dbraw/zinc/93/83/25/345938325.db2.gz QSCJXKBIBIAIIC-PHDIDXHHSA-N 0 3 174.200 -1.837 20 0 AAADHN O=C1CN(C(=O)[C@H]2CCN2)CCN1 307300206 345955236 /nfs/dbraw/zinc/95/52/36/345955236.db2.gz VPVLDKAXYNBHQE-ZCFIWIBFSA-N 0 3 183.211 -1.693 20 0 AAADHN CNS(=O)(=O)NC1(C)CNC1 307344837 345984085 /nfs/dbraw/zinc/98/40/85/345984085.db2.gz NPEXVCNNZZKISQ-UHFFFAOYSA-N 0 3 179.245 -1.598 20 0 AAADHN CO[C@@H]1CN(CCO)C[C@H]1O 307391553 346012394 /nfs/dbraw/zinc/01/23/94/346012394.db2.gz WJTYQYABDJQCIS-RNFRBKRXSA-N 0 3 161.201 -1.330 20 0 AAADHN NCC(=O)N1CCN2CC[C@H]1C2 307451175 346048117 /nfs/dbraw/zinc/04/81/17/346048117.db2.gz RNEKUIYUMNFOLY-ZETCQYMHSA-N 0 3 169.228 -1.138 20 0 AAADHN CNC(=O)CNC(=O)[C@H]1CCN1 307503818 346078804 /nfs/dbraw/zinc/07/88/04/346078804.db2.gz WGAPUMDUSMTDBZ-RXMQYKEDSA-N 0 3 171.200 -1.790 20 0 AAADHN O[C@@H]1COC[C@H]1OC1CNC1 307753729 346223036 /nfs/dbraw/zinc/22/30/36/346223036.db2.gz WWNHODRVJBBYRV-RNFRBKRXSA-N 0 3 159.185 -1.266 20 0 AAADHN O[C@@H]1COC[C@@H]1OC1CNC1 307753730 346222876 /nfs/dbraw/zinc/22/28/76/346222876.db2.gz WWNHODRVJBBYRV-RQJHMYQMSA-N 0 3 159.185 -1.266 20 0 AAADHN O[C@H]1COC[C@@H]1OC1CNC1 307753727 346222920 /nfs/dbraw/zinc/22/29/20/346222920.db2.gz WWNHODRVJBBYRV-BQBZGAKWSA-N 0 3 159.185 -1.266 20 0 AAADHN O[C@H]1COC[C@H]1OC1CNC1 307753728 346223091 /nfs/dbraw/zinc/22/30/91/346223091.db2.gz WWNHODRVJBBYRV-NKWVEPMBSA-N 0 3 159.185 -1.266 20 0 AAADHN CC[C@H](O)CNC[C@H](O)C(=O)OC 308210183 346269720 /nfs/dbraw/zinc/26/97/20/346269720.db2.gz VZJOUFYOBRDOGS-BQBZGAKWSA-N 0 3 191.227 -1.119 20 0 AAADHN CC[C@@H](O)CNC[C@H](O)C(=O)OC 308210195 346269925 /nfs/dbraw/zinc/26/99/25/346269925.db2.gz VZJOUFYOBRDOGS-RQJHMYQMSA-N 0 3 191.227 -1.119 20 0 AAADHN CN1CCN(C(=O)[C@@H]2C[C@@H]2N)CC1=O 334249755 346335140 /nfs/dbraw/zinc/33/51/40/346335140.db2.gz XJZOTWAQFGOQTF-RQJHMYQMSA-N 0 3 197.238 -1.366 20 0 AAADHN COC(=O)[C@H](C)CNC(=O)CN 379377440 346510136 /nfs/dbraw/zinc/51/01/36/346510136.db2.gz XQFGEZJUXMHSSA-RXMQYKEDSA-N 0 3 174.200 -1.130 20 0 AAADHN CNCC(=O)N1C[C@@H](O)[C@H](OC)C1 395951615 346587467 /nfs/dbraw/zinc/58/74/67/346587467.db2.gz ZFGSZBKJUFUJLX-RNFRBKRXSA-N 0 3 188.227 -1.576 20 0 AAADHN CN1C(=O)[C@@H]2CN(CCO)C[C@@H]2C1=O 409440762 346705441 /nfs/dbraw/zinc/70/54/41/346705441.db2.gz ZBUGNGSTNRKQTE-KNVOCYPGSA-N 0 3 198.222 -1.475 20 0 AAADHN CSC[C@H](O)CNC[C@H](O)CO 592429599 346830588 /nfs/dbraw/zinc/83/05/88/346830588.db2.gz JPFIMELTKPINID-NKWVEPMBSA-N 0 3 195.284 -1.347 20 0 AAADHN CSC[C@@H](O)CNC[C@@H](O)CO 592429601 346830694 /nfs/dbraw/zinc/83/06/94/346830694.db2.gz JPFIMELTKPINID-RQJHMYQMSA-N 0 3 195.284 -1.347 20 0 AAADHN CSC[C@H](O)CNC[C@@H](O)CO 592429600 346830740 /nfs/dbraw/zinc/83/07/40/346830740.db2.gz JPFIMELTKPINID-RNFRBKRXSA-N 0 3 195.284 -1.347 20 0 AAADHN CSC[C@@H](O)CNC[C@H](O)CO 592429596 346830757 /nfs/dbraw/zinc/83/07/57/346830757.db2.gz JPFIMELTKPINID-BQBZGAKWSA-N 0 3 195.284 -1.347 20 0 AAADHN CSC[C@H](O)CNC(CO)CO 592431299 346831237 /nfs/dbraw/zinc/83/12/37/346831237.db2.gz RGDHSDOZSJPBMK-SSDOTTSWSA-N 0 3 195.284 -1.347 20 0 AAADHN CSC[C@@H](O)CNC(CO)CO 592431300 346831530 /nfs/dbraw/zinc/83/15/30/346831530.db2.gz RGDHSDOZSJPBMK-ZETCQYMHSA-N 0 3 195.284 -1.347 20 0 AAADHN COC(=O)[C@H](C)N(C)C(=O)CN 592561139 346832985 /nfs/dbraw/zinc/83/29/85/346832985.db2.gz BMBKIVKBMFDVDV-YFKPBYRVSA-N 0 3 174.200 -1.035 20 0 AAADHN CN(C)CCN(C)C(=O)[C@H]1CC(=O)N1 611823080 347043530 /nfs/dbraw/zinc/04/35/30/347043530.db2.gz NTOIOBATHDFQIU-SSDOTTSWSA-N 0 3 199.254 -1.105 20 0 AAADHN C[C@@H](CN(C)C)NC(=O)[C@@H]1CC(=O)N1 614838655 347074991 /nfs/dbraw/zinc/07/49/91/347074991.db2.gz LHPXSQCBUDVJJI-BQBZGAKWSA-N 0 3 199.254 -1.059 20 0 AAADHN C[C@@H](O)C(=O)N[C@@H](CO)CN(C)C 614850037 347075040 /nfs/dbraw/zinc/07/50/40/347075040.db2.gz QUOFRRIBTUBLKE-RNFRBKRXSA-N 0 3 190.243 -1.594 20 0 AAADHN C[C@@H](CN(C)C)NC(=O)[C@H]1CC(=O)N1 614838657 347075164 /nfs/dbraw/zinc/07/51/64/347075164.db2.gz LHPXSQCBUDVJJI-NKWVEPMBSA-N 0 3 199.254 -1.059 20 0 AAADHN C[C@@H](O)C(=O)N[C@H](CO)CN(C)C 614850039 347075234 /nfs/dbraw/zinc/07/52/34/347075234.db2.gz QUOFRRIBTUBLKE-RQJHMYQMSA-N 0 3 190.243 -1.594 20 0 AAADHN C[C@H](O)C(=O)N[C@H](CO)CN(C)C 614850034 347075287 /nfs/dbraw/zinc/07/52/87/347075287.db2.gz QUOFRRIBTUBLKE-BQBZGAKWSA-N 0 3 190.243 -1.594 20 0 AAADHN CN(C)C[C@@H](CO)NC(=O)CO 614846863 347075321 /nfs/dbraw/zinc/07/53/21/347075321.db2.gz JFTZPZRANQPJLK-LURJTMIESA-N 0 3 176.216 -1.983 20 0 AAADHN C[C@@H](CNC(=O)[C@@H]1CC(=O)N1)N(C)C 616486703 347094012 /nfs/dbraw/zinc/09/40/12/347094012.db2.gz CXQSQTDWINZOHX-BQBZGAKWSA-N 0 3 199.254 -1.059 20 0 AAADHN C[C@@H](CNC(=O)[C@H]1CC(=O)N1)N(C)C 616486704 347094060 /nfs/dbraw/zinc/09/40/60/347094060.db2.gz CXQSQTDWINZOHX-NKWVEPMBSA-N 0 3 199.254 -1.059 20 0 AAADHN [NH3+]CCN1CC[C@H](c2nnn[n-]2)C1 616612745 347117448 /nfs/dbraw/zinc/11/74/48/347117448.db2.gz RRYWXDVFVKDQGM-LURJTMIESA-N 0 3 182.231 -1.052 20 0 AAADHN [NH3+]CCN1CC[C@H](c2nn[n-]n2)C1 616612745 347117452 /nfs/dbraw/zinc/11/74/52/347117452.db2.gz RRYWXDVFVKDQGM-LURJTMIESA-N 0 3 182.231 -1.052 20 0 AAADHN [NH3+]CCN1CC[C@@H](c2nnn[n-]2)C1 616614605 347120606 /nfs/dbraw/zinc/12/06/06/347120606.db2.gz RRYWXDVFVKDQGM-ZCFIWIBFSA-N 0 3 182.231 -1.052 20 0 AAADHN [NH3+]CCN1CC[C@@H](c2nn[n-]n2)C1 616614605 347120607 /nfs/dbraw/zinc/12/06/07/347120607.db2.gz RRYWXDVFVKDQGM-ZCFIWIBFSA-N 0 3 182.231 -1.052 20 0 AAADHN CNC(=O)C(=O)N[C@](C)(CN)C1CC1 623057193 347251951 /nfs/dbraw/zinc/25/19/51/347251951.db2.gz FHISSCXJOABAKD-SECBINFHSA-N 0 3 199.254 -1.024 20 0 AAADHN CNC(=O)C(=O)N[C@@](C)(CN)C1CC1 623057194 347252118 /nfs/dbraw/zinc/25/21/18/347252118.db2.gz FHISSCXJOABAKD-VIFPVBQESA-N 0 3 199.254 -1.024 20 0 AAADHN NS(=O)(=O)NC[C@@H]1C[C@H](F)CN1 623062352 347252544 /nfs/dbraw/zinc/25/25/44/347252544.db2.gz PTODYNSYTDSMCA-WHFBIAKZSA-N 0 3 197.235 -1.521 20 0 AAADHN CNC(=O)C(=O)N(C)C1CNC1 623061100 347252688 /nfs/dbraw/zinc/25/26/88/347252688.db2.gz UAOHPBQJWNHOGK-UHFFFAOYSA-N 0 3 171.200 -1.837 20 0 AAADHN CNC(=O)C(=O)N1CCC[C@@H]1CN 623061606 347252795 /nfs/dbraw/zinc/25/27/95/347252795.db2.gz BAPRZZZOHODYMI-ZCFIWIBFSA-N 0 3 185.227 -1.318 20 0 AAADHN COC[C@@H](C)Nc1nc(N)nc(N)n1 623792139 347264042 /nfs/dbraw/zinc/26/40/42/347264042.db2.gz IJZCYKYEIOWZFK-SCSAIBSYSA-N 0 3 198.230 -1.435 20 0 AAADHN COC[C@H](C)Nc1nc(N)nc(N)n1 623792138 347264285 /nfs/dbraw/zinc/26/42/85/347264285.db2.gz IJZCYKYEIOWZFK-BYPYZUCNSA-N 0 3 198.230 -1.435 20 0 AAADHN CN(C)CCNc1nc(N)nc(N)n1 623789065 347264309 /nfs/dbraw/zinc/26/43/09/347264309.db2.gz AOPLOMSBHXSMRN-UHFFFAOYSA-N 0 3 197.246 -1.908 20 0 AAADHN C[C@@H](CO)CNc1nc(N)nc(N)n1 623886116 347266543 /nfs/dbraw/zinc/26/65/43/347266543.db2.gz SIKDRGYRPLOWIF-SCSAIBSYSA-N 0 3 198.230 -1.841 20 0 AAADHN COCCN(C)c1nc(N)nc(N)n1 623881420 347266449 /nfs/dbraw/zinc/26/64/49/347266449.db2.gz NPORCKVVVPZYFV-UHFFFAOYSA-N 0 3 198.230 -1.221 20 0 AAADHN C[C@H](O)CN(C)c1nc(N)nc(N)n1 623891505 347266659 /nfs/dbraw/zinc/26/66/59/347266659.db2.gz NOOCVYSCBOBAIU-BYPYZUCNSA-N 0 3 198.230 -1.486 20 0 AAADHN C[C@@H](O)CN(C)c1nc(N)nc(N)n1 623891506 347266805 /nfs/dbraw/zinc/26/68/05/347266805.db2.gz NOOCVYSCBOBAIU-SCSAIBSYSA-N 0 3 198.230 -1.486 20 0 AAADHN C[C@H](CO)CNc1nc(N)nc(N)n1 623886115 347267078 /nfs/dbraw/zinc/26/70/78/347267078.db2.gz SIKDRGYRPLOWIF-BYPYZUCNSA-N 0 3 198.230 -1.841 20 0 AAADHN CC(C)(O)CNc1nc(N)nc(N)n1 623934809 347267717 /nfs/dbraw/zinc/26/77/17/347267717.db2.gz FNXZRDOAIBRDIY-UHFFFAOYSA-N 0 3 198.230 -1.699 20 0 AAADHN Nc1nc(N)nc(NCC(F)F)n1 624009293 347268384 /nfs/dbraw/zinc/26/83/84/347268384.db2.gz SWHZVTPPKOBNCN-UHFFFAOYSA-N 0 3 190.157 -1.204 20 0 AAADHN C[C@H](CCO)Nc1nc(N)nc(N)n1 623984839 347268437 /nfs/dbraw/zinc/26/84/37/347268437.db2.gz YUGBLNRLDQHBDD-SCSAIBSYSA-N 0 3 198.230 -1.699 20 0 AAADHN C[C@H](O)CCNc1nc(N)nc(N)n1 623973253 347268699 /nfs/dbraw/zinc/26/86/99/347268699.db2.gz LJSOPSHWGTTWLG-BYPYZUCNSA-N 0 3 198.230 -1.699 20 0 AAADHN C[C@@H](CCO)Nc1nc(N)nc(N)n1 623984838 347268807 /nfs/dbraw/zinc/26/88/07/347268807.db2.gz YUGBLNRLDQHBDD-BYPYZUCNSA-N 0 3 198.230 -1.699 20 0 AAADHN CC1(O)CN(c2nc(N)nc(N)n2)C1 624054109 347269545 /nfs/dbraw/zinc/26/95/45/347269545.db2.gz XVKOUOFAMZISGQ-UHFFFAOYSA-N 0 3 196.214 -1.732 20 0 AAADHN C[C@H](CO)N(C)c1nc(N)nc(N)n1 624061100 347269555 /nfs/dbraw/zinc/26/95/55/347269555.db2.gz TWYIMTLRDAMMHB-SCSAIBSYSA-N 0 3 198.230 -1.486 20 0 AAADHN Nc1nc(N)nc(N2CC(F)C2)n1 624098262 347270009 /nfs/dbraw/zinc/27/00/09/347270009.db2.gz VATFPPGOGHTNQZ-UHFFFAOYSA-N 0 3 184.178 -1.145 20 0 AAADHN CO[C@@H](C)CNc1nc(N)nc(N)n1 624146780 347270761 /nfs/dbraw/zinc/27/07/61/347270761.db2.gz JSQAHPYLEGTCGX-BYPYZUCNSA-N 0 3 198.230 -1.435 20 0 AAADHN CO[C@H](C)CNc1nc(N)nc(N)n1 624146781 347271271 /nfs/dbraw/zinc/27/12/71/347271271.db2.gz JSQAHPYLEGTCGX-SCSAIBSYSA-N 0 3 198.230 -1.435 20 0 AAADHN CN(CCCO)c1nc(N)nc(N)n1 624185483 347272089 /nfs/dbraw/zinc/27/20/89/347272089.db2.gz VUJIUMVAAYXFGG-UHFFFAOYSA-N 0 3 198.230 -1.485 20 0 AAADHN C[C@@H](CF)Nc1nc(N)nc(N)n1 624223806 347274628 /nfs/dbraw/zinc/27/46/28/347274628.db2.gz DSTIYSGWHZHYGE-VKHMYHEASA-N 0 3 186.194 -1.111 20 0 AAADHN C[C@H](CF)Nc1nc(N)nc(N)n1 624223805 347274751 /nfs/dbraw/zinc/27/47/51/347274751.db2.gz DSTIYSGWHZHYGE-GSVOUGTGSA-N 0 3 186.194 -1.111 20 0 AAADHN Nc1nc(N)nc(N[C@H]2C[C@@H](O)C2)n1 624263430 347275223 /nfs/dbraw/zinc/27/52/23/347275223.db2.gz IALIMBACWXPPEO-ZXZARUISSA-N 0 3 196.214 -1.946 20 0 AAADHN CC[C@H](O)CNc1nc(N)nc(N)n1 624240311 347275637 /nfs/dbraw/zinc/27/56/37/347275637.db2.gz FKJGRUAFYCNASV-BYPYZUCNSA-N 0 3 198.230 -1.699 20 0 AAADHN CC[C@@H](O)CNc1nc(N)nc(N)n1 624288263 347276268 /nfs/dbraw/zinc/27/62/68/347276268.db2.gz FKJGRUAFYCNASV-SCSAIBSYSA-N 0 3 198.230 -1.699 20 0 AAADHN Nc1nc(N)nc(N[C@H]2C[C@H](O)C2)n1 624410800 347277412 /nfs/dbraw/zinc/27/74/12/347277412.db2.gz IALIMBACWXPPEO-JPYJGEKTSA-N 0 3 196.214 -1.946 20 0 AAADHN Nc1nc(N)nc(NC/C=C/CO)n1 624392510 347277765 /nfs/dbraw/zinc/27/77/65/347277765.db2.gz SOTFHYFCKMSVBC-OWOJBTEDSA-N 0 3 196.214 -1.921 20 0 AAADHN Nc1nc(N)nc(NC/C=C\CO)n1 624392511 347277826 /nfs/dbraw/zinc/27/78/26/347277826.db2.gz SOTFHYFCKMSVBC-UPHRSURJSA-N 0 3 196.214 -1.921 20 0 AAADHN O=S(=O)(NC1CNC1)C1COC1 624354906 347277838 /nfs/dbraw/zinc/27/78/38/347277838.db2.gz VPITYERPFWMLQY-UHFFFAOYSA-N 0 3 192.240 -1.724 20 0 AAADHN CN(C)C(C)(C)CNC(=O)C(N)=O 635112943 347438763 /nfs/dbraw/zinc/43/87/63/347438763.db2.gz XAEZZOCSSRPILU-UHFFFAOYSA-N 0 3 187.243 -1.072 20 0 AAADHN CN(C)[C@@H](CNC(=O)C(N)=O)C1CC1 635382190 347441963 /nfs/dbraw/zinc/44/19/63/347441963.db2.gz HFNBUJKRMLTBRW-ZETCQYMHSA-N 0 3 199.254 -1.072 20 0 AAADHN CN(C)[C@H](CNC(=O)C(N)=O)C1CC1 635382146 347442024 /nfs/dbraw/zinc/44/20/24/347442024.db2.gz HFNBUJKRMLTBRW-SSDOTTSWSA-N 0 3 199.254 -1.072 20 0 AAADHN CN(CCNC(=O)C(N)=O)C1CC1 635422633 347442742 /nfs/dbraw/zinc/44/27/42/347442742.db2.gz YWOKLEXVBUUSFQ-UHFFFAOYSA-N 0 3 185.227 -1.318 20 0 AAADHN CC(C)N(C)CCNC(=O)C(N)=O 635560406 347444095 /nfs/dbraw/zinc/44/40/95/347444095.db2.gz YJGHFOPBAILHQH-UHFFFAOYSA-N 0 3 187.243 -1.072 20 0 AAADHN C[C@H]1CCN(CCNC(=O)C(N)=O)C1 635635860 347445576 /nfs/dbraw/zinc/44/55/76/347445576.db2.gz UWKBBCWQCPCOAM-ZETCQYMHSA-N 0 3 199.254 -1.070 20 0 AAADHN C[C@@H]1CCN(CCNC(=O)C(N)=O)C1 635635859 347445657 /nfs/dbraw/zinc/44/56/57/347445657.db2.gz UWKBBCWQCPCOAM-SSDOTTSWSA-N 0 3 199.254 -1.070 20 0 AAADHN CCN1C[C@@H](NC(=O)C(N)=O)[C@H](C)C1 635667633 347446005 /nfs/dbraw/zinc/44/60/05/347446005.db2.gz FBGNDJWSXQUVCV-RNFRBKRXSA-N 0 3 199.254 -1.072 20 0 AAADHN CN(C)CC(C)(C)NC(=O)C(N)=O 636012044 347452845 /nfs/dbraw/zinc/45/28/45/347452845.db2.gz DBSPPSAZDUGZFG-UHFFFAOYSA-N 0 3 187.243 -1.072 20 0 AAADHN CN1CC[C@@H]2CN(C(=O)C(N)=O)C[C@@H]21 635991200 347452933 /nfs/dbraw/zinc/45/29/33/347452933.db2.gz GKBLYOPKRAIQMM-RQJHMYQMSA-N 0 3 197.238 -1.366 20 0 AAADHN NC[C@H]1CCCCN1C(=O)C(N)=O 637817838 347463565 /nfs/dbraw/zinc/46/35/65/347463565.db2.gz XKUHTZUIBQGHTO-ZCFIWIBFSA-N 0 3 185.227 -1.189 20 0 AAADHN NC[C@@H]1CCCCN1C(=O)C(N)=O 637817836 347463590 /nfs/dbraw/zinc/46/35/90/347463590.db2.gz XKUHTZUIBQGHTO-LURJTMIESA-N 0 3 185.227 -1.189 20 0 AAADHN CC(C)C[C@@H](CN)NC(=O)C(N)=O 637844259 347465723 /nfs/dbraw/zinc/46/57/23/347465723.db2.gz MRDBFPNZICSYSE-LURJTMIESA-N 0 3 187.243 -1.039 20 0 AAADHN NCC1(NC(=O)C(N)=O)CCCC1 637842402 347466073 /nfs/dbraw/zinc/46/60/73/347466073.db2.gz ZOVRZPHGELYTRM-UHFFFAOYSA-N 0 3 185.227 -1.141 20 0 AAADHN CC(C)C[C@H](CN)NC(=O)C(N)=O 637844260 347466235 /nfs/dbraw/zinc/46/62/35/347466235.db2.gz MRDBFPNZICSYSE-ZCFIWIBFSA-N 0 3 187.243 -1.039 20 0 AAADHN CC(C)[C@@](C)(CN)NC(=O)C(N)=O 637852565 347466520 /nfs/dbraw/zinc/46/65/20/347466520.db2.gz NYCMXJOUNFXUIN-MRVPVSSYSA-N 0 3 187.243 -1.039 20 0 AAADHN CCN[C@H](C)C(=O)N1CCNC(=O)C1 637880484 347467292 /nfs/dbraw/zinc/46/72/92/347467292.db2.gz OSZINASLPGREHZ-SSDOTTSWSA-N 0 3 199.254 -1.057 20 0 AAADHN CCN[C@@H](C)C(=O)N1CCNC(=O)C1 637880485 347467317 /nfs/dbraw/zinc/46/73/17/347467317.db2.gz OSZINASLPGREHZ-ZETCQYMHSA-N 0 3 199.254 -1.057 20 0 AAADHN CCN[C@@H](C)C(=O)NCC(=O)NC 637889031 347468137 /nfs/dbraw/zinc/46/81/37/347468137.db2.gz MTGAPENFFWLRPF-LURJTMIESA-N 0 3 187.243 -1.153 20 0 AAADHN CCN[C@H](C)C(=O)NCC(=O)NC 637889032 347468255 /nfs/dbraw/zinc/46/82/55/347468255.db2.gz MTGAPENFFWLRPF-ZCFIWIBFSA-N 0 3 187.243 -1.153 20 0 AAADHN CCN[C@H](C)C(=O)N[C@@H](C)C(N)=O 637896664 347468653 /nfs/dbraw/zinc/46/86/53/347468653.db2.gz AUGUAQIYUNXHCF-NTSWFWBYSA-N 0 3 187.243 -1.026 20 0 AAADHN CCN[C@@H](C)C(=O)N[C@@H](C)C(N)=O 637896671 347469057 /nfs/dbraw/zinc/46/90/57/347469057.db2.gz AUGUAQIYUNXHCF-WDSKDSINSA-N 0 3 187.243 -1.026 20 0 AAADHN CC(C)(C)[C@@H](CN)NC(=O)C(N)=O 638334876 347479394 /nfs/dbraw/zinc/47/93/94/347479394.db2.gz FPNLWOAJHYWMTI-RXMQYKEDSA-N 0 3 187.243 -1.039 20 0 AAADHN CC(C)(C)[C@H](CN)NC(=O)C(N)=O 638334893 347479549 /nfs/dbraw/zinc/47/95/49/347479549.db2.gz FPNLWOAJHYWMTI-YFKPBYRVSA-N 0 3 187.243 -1.039 20 0 AAADHN CCN1CC[C@H](NC(=O)CNC)C1=O 638824125 347492662 /nfs/dbraw/zinc/49/26/62/347492662.db2.gz FJKVBXIQLMOIBE-ZETCQYMHSA-N 0 3 199.254 -1.057 20 0 AAADHN CCN1CC[C@@H](NC(=O)CNC)C1=O 638824118 347492918 /nfs/dbraw/zinc/49/29/18/347492918.db2.gz FJKVBXIQLMOIBE-SSDOTTSWSA-N 0 3 199.254 -1.057 20 0 AAADHN COC[C@@](C)(CO)NCCO 639954804 347541079 /nfs/dbraw/zinc/54/10/79/347541079.db2.gz GOAPQCQFLRWPLI-SSDOTTSWSA-N 0 3 163.217 -1.034 20 0 AAADHN COC[C@](C)(CO)NCCO 639954805 347541240 /nfs/dbraw/zinc/54/12/40/347541240.db2.gz GOAPQCQFLRWPLI-ZETCQYMHSA-N 0 3 163.217 -1.034 20 0 AAADHN CC(C)(N)C(=O)NCC(N)=O 40912430 351512805 /nfs/dbraw/zinc/51/28/05/351512805.db2.gz LNXJGTFRWUFOLC-UHFFFAOYSA-N 0 3 159.189 -1.675 20 0 AAADHN C[C@H](N)C(=O)N[C@@H]1CCC(=O)NC1=O 82255760 351634978 /nfs/dbraw/zinc/63/49/78/351634978.db2.gz YXVYMYJUVFYWDY-CRCLSJGQSA-N 0 3 199.210 -1.745 20 0 AAADHN C[C@H](N)C(=O)N[C@H]1CCC(=O)NC1=O 82255762 351634989 /nfs/dbraw/zinc/63/49/89/351634989.db2.gz YXVYMYJUVFYWDY-WHFBIAKZSA-N 0 3 199.210 -1.745 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H]1CCC(=O)NC1=O 82255761 351635166 /nfs/dbraw/zinc/63/51/66/351635166.db2.gz YXVYMYJUVFYWDY-RFZPGFLSSA-N 0 3 199.210 -1.745 20 0 AAADHN CC1(N)CN(S(C)(=O)=O)C1 84353763 351650753 /nfs/dbraw/zinc/65/07/53/351650753.db2.gz TZFWVATTXSAIKZ-UHFFFAOYSA-N 0 3 164.230 -1.021 20 0 AAADHN O=S1(=O)C[C@H]2CNC[C@@H](C1)C2O 98209930 351685639 /nfs/dbraw/zinc/68/56/39/351685639.db2.gz RKLYMCIEYPVQRY-MEKDEQNOSA-N 0 3 191.252 -1.389 20 0 AAADHN O[C@@]1(c2cnn[n-]2)CC[NH2+]C1 238850663 351825009 /nfs/dbraw/zinc/82/50/09/351825009.db2.gz CKNNGYLPGIOZGG-LURJTMIESA-N 0 3 154.173 -1.014 20 0 AAADHN O[C@]1(c2cnn[n-]2)CC[NH2+]C1 238850664 351825219 /nfs/dbraw/zinc/82/52/19/351825219.db2.gz CKNNGYLPGIOZGG-ZCFIWIBFSA-N 0 3 154.173 -1.014 20 0 AAADHN CCC[C@H](NC(=O)CNC)C(N)=O 308162627 352044894 /nfs/dbraw/zinc/04/48/94/352044894.db2.gz XTJNRPKPVUBMJO-LURJTMIESA-N 0 3 187.243 -1.024 20 0 AAADHN N[C@]12COC[C@@H]1CS(=O)(=O)C2 536961222 352195242 /nfs/dbraw/zinc/19/52/42/352195242.db2.gz WCYVDULTHHCVNH-RITPCOANSA-N 0 3 177.225 -1.241 20 0 AAADHN N[C@@]12COC[C@H]1CS(=O)(=O)C2 536961211 352195255 /nfs/dbraw/zinc/19/52/55/352195255.db2.gz WCYVDULTHHCVNH-NTSWFWBYSA-N 0 3 177.225 -1.241 20 0 AAADHN CS(=O)(=O)[N-][C@@H]1C[NH2+]C[C@@H]1O 575464178 352257494 /nfs/dbraw/zinc/25/74/94/352257494.db2.gz YPVYITNYQPRLOU-UHNVWZDZSA-N 0 3 180.229 -2.132 20 0 AAADHN CN1CCOC[C@]1(CN)CO 575528006 352545653 /nfs/dbraw/zinc/54/56/53/352545653.db2.gz NMYQYBRQAVESCN-ZETCQYMHSA-N 0 3 160.217 -1.362 20 0 AAADHN CN1CCOC[C@@]1(CN)CO 575528005 352545960 /nfs/dbraw/zinc/54/59/60/352545960.db2.gz NMYQYBRQAVESCN-SSDOTTSWSA-N 0 3 160.217 -1.362 20 0 AAADHN O=C([N-][C@@H]1C[NH2+]C[C@@H]1O)C(F)F 575536107 352582051 /nfs/dbraw/zinc/58/20/51/352582051.db2.gz SPTPDSJADZAJHZ-DMTCNVIQSA-N 0 3 180.154 -1.300 20 0 AAADHN O=C([N-][C@@H]1C[NH2+]C[C@H]1O)C(F)F 575536110 352582115 /nfs/dbraw/zinc/58/21/15/352582115.db2.gz SPTPDSJADZAJHZ-QWWZWVQMSA-N 0 3 180.154 -1.300 20 0 AAADHN N[C@@H]1CCO[C@@H]1C(=O)N1CC(O)C1 575577778 352763888 /nfs/dbraw/zinc/76/38/88/352763888.db2.gz KVIJMJMDGSACGI-RQJHMYQMSA-N 0 3 186.211 -1.694 20 0 AAADHN CNC(=O)[C@H]1OCC[C@H]1N 575578258 352767251 /nfs/dbraw/zinc/76/72/51/352767251.db2.gz PITNYCLAGWXJMQ-UHNVWZDZSA-N 0 3 144.174 -1.151 20 0 AAADHN C[C@H](N)C(=O)N[C@@H]1CCOC[C@H]1O 575578488 352767591 /nfs/dbraw/zinc/76/75/91/352767591.db2.gz ANPRFMYYVAMULP-RRKCRQDMSA-N 0 3 188.227 -1.400 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H]1CCOC[C@H]1O 575578477 352767650 /nfs/dbraw/zinc/76/76/50/352767650.db2.gz ANPRFMYYVAMULP-FSDSQADBSA-N 0 3 188.227 -1.400 20 0 AAADHN NCC(=O)N[C@@H]1CCOC[C@H]1O 575579798 352773673 /nfs/dbraw/zinc/77/36/73/352773673.db2.gz NEAUJDCBSOTITD-PHDIDXHHSA-N 0 3 174.200 -1.789 20 0 AAADHN OCCN[C@@H]1COC[C@H]1O 37888061 371633933 /nfs/dbraw/zinc/63/39/33/371633933.db2.gz PUWRGUHXOJQMIZ-PHDIDXHHSA-N 0 3 147.174 -1.672 20 0 AAADHN CO[C@@H]1COC[C@@H]1NCCC(N)=O 644669026 371896091 /nfs/dbraw/zinc/89/60/91/371896091.db2.gz DRBOBPCXPDJSMO-NKWVEPMBSA-N 0 3 188.227 -1.135 20 0 AAADHN CN(C)CCNC(=O)Cn1cncn1 644707693 371900901 /nfs/dbraw/zinc/90/09/01/371900901.db2.gz PEWHNVLYTRKLHE-UHFFFAOYSA-N 0 3 197.242 -1.044 20 0 AAADHN CNCC(=O)N1CCNC(=O)[C@@H]1C 82475975 375363307 /nfs/dbraw/zinc/36/33/07/375363307.db2.gz MLRJVJAVKLNUGH-LURJTMIESA-N 0 3 185.227 -1.447 20 0 AAADHN C[C@H]1C(=O)NCCN1C(=O)[C@@H](C)N 82475933 375362757 /nfs/dbraw/zinc/36/27/57/375362757.db2.gz APBKUJCQNDCEEL-RITPCOANSA-N 0 3 185.227 -1.320 20 0 AAADHN CC[C@H]1C(=O)NCCN1C(=O)CNC 82479603 375362874 /nfs/dbraw/zinc/36/28/74/375362874.db2.gz CKHGVONXLNMGTC-ZETCQYMHSA-N 0 3 199.254 -1.057 20 0 AAADHN C[C@@H](N)C(=O)N1CCNC(=O)[C@H]1C 82475932 375362921 /nfs/dbraw/zinc/36/29/21/375362921.db2.gz APBKUJCQNDCEEL-PHDIDXHHSA-N 0 3 185.227 -1.320 20 0 AAADHN CNCC(=O)N1CCNC(=O)[C@H]1C 82475974 375363219 /nfs/dbraw/zinc/36/32/19/375363219.db2.gz MLRJVJAVKLNUGH-ZCFIWIBFSA-N 0 3 185.227 -1.447 20 0 AAADHN CC[C@@H]1C(=O)NCCN1C(=O)CNC 82479601 375363294 /nfs/dbraw/zinc/36/32/94/375363294.db2.gz CKHGVONXLNMGTC-SSDOTTSWSA-N 0 3 199.254 -1.057 20 0 AAADHN CNCC(=O)N1CCNC(=O)C1(C)C 82475866 375363548 /nfs/dbraw/zinc/36/35/48/375363548.db2.gz NXBLQOUBLFQRIV-UHFFFAOYSA-N 0 3 199.254 -1.057 20 0 AAADHN C[C@H](N)C(=O)N1CCNC(=O)[C@H]1C 82475912 375363564 /nfs/dbraw/zinc/36/35/64/375363564.db2.gz APBKUJCQNDCEEL-NTSWFWBYSA-N 0 3 185.227 -1.320 20 0 AAADHN C[C@H](N)C(=O)N1CCNC(=O)[C@@H]1C 82475913 375363659 /nfs/dbraw/zinc/36/36/59/375363659.db2.gz APBKUJCQNDCEEL-WDSKDSINSA-N 0 3 185.227 -1.320 20 0 AAADHN C[C@@H](N)C(=O)N1CCN(C)C(=O)C1 82774719 375371074 /nfs/dbraw/zinc/37/10/74/375371074.db2.gz APVNLGMGKCCOFS-ZCFIWIBFSA-N 0 3 185.227 -1.366 20 0 AAADHN C[C@H](N)C(=O)N1CCN(C)C(=O)C1 82774718 375371130 /nfs/dbraw/zinc/37/11/30/375371130.db2.gz APVNLGMGKCCOFS-LURJTMIESA-N 0 3 185.227 -1.366 20 0 AAADHN CNCC(=O)N1CCN(C)C(=O)C1 82774731 375371553 /nfs/dbraw/zinc/37/15/53/375371553.db2.gz ZEOUXBKCZVVXLN-UHFFFAOYSA-N 0 3 185.227 -1.494 20 0 AAADHN NC1(C(=O)N2CCNCC2)CC1 83834217 375383344 /nfs/dbraw/zinc/38/33/44/375383344.db2.gz GPIPMAXPEWEFDO-UHFFFAOYSA-N 0 3 169.228 -1.091 20 0 AAADHN CCN1C[C@H](NC(=O)CN)CC1=O 83940246 375386186 /nfs/dbraw/zinc/38/61/86/375386186.db2.gz KEGMULCWQFFKER-ZCFIWIBFSA-N 0 3 185.227 -1.318 20 0 AAADHN NCC(=O)N[C@H]1CC(=O)N(C2CC2)C1 83940684 375386844 /nfs/dbraw/zinc/38/68/44/375386844.db2.gz GGYOSPKNBRDKME-LURJTMIESA-N 0 3 197.238 -1.175 20 0 AAADHN CO[C@@H]1COC[C@H]1NCCO 646042948 375570174 /nfs/dbraw/zinc/57/01/74/375570174.db2.gz MVYLGBIVKOUAOE-RNFRBKRXSA-N 0 3 161.201 -1.018 20 0 AAADHN CCCN[C@H](C)C(=O)NCC(N)=O 646415869 375591535 /nfs/dbraw/zinc/59/15/35/375591535.db2.gz QNDYPMAQRZOEJP-ZCFIWIBFSA-N 0 3 187.243 -1.024 20 0 AAADHN CCCN[C@@H](C)C(=O)NCC(N)=O 646415868 375591891 /nfs/dbraw/zinc/59/18/91/375591891.db2.gz QNDYPMAQRZOEJP-LURJTMIESA-N 0 3 187.243 -1.024 20 0 AAADHN CN(C)C[C@@H](CO)NCCC(N)=O 647535898 375653065 /nfs/dbraw/zinc/65/30/65/375653065.db2.gz HNIYPVUTBWNHCI-ZETCQYMHSA-N 0 3 189.259 -1.626 20 0 AAADHN CN(C)C[C@H](CO)NCCC(N)=O 647535897 375653084 /nfs/dbraw/zinc/65/30/84/375653084.db2.gz HNIYPVUTBWNHCI-SSDOTTSWSA-N 0 3 189.259 -1.626 20 0 AAADHN CN(C)[C@H]1CN(CC(N)=O)C[C@@H]1O 647940854 375678420 /nfs/dbraw/zinc/67/84/20/375678420.db2.gz UISWOSBMYCRLBZ-BQBZGAKWSA-N 0 3 187.243 -1.922 20 0 AAADHN C[C@H](CN)NC(=O)C(=O)NCC1CC1 648110595 375693349 /nfs/dbraw/zinc/69/33/49/375693349.db2.gz QVTSKYUOOFAILY-ZCFIWIBFSA-N 0 3 199.254 -1.024 20 0 AAADHN CNCC(=O)N1CCCNC(=O)[C@@H]1C 648154955 375699560 /nfs/dbraw/zinc/69/95/60/375699560.db2.gz PZYQSFJKGLUMLT-ZETCQYMHSA-N 0 3 199.254 -1.057 20 0 AAADHN C[C@H](N)C(=O)N1CCNCC1 35728235 409316840 /nfs/dbraw/zinc/31/68/40/409316840.db2.gz QHEOODFMEZZILH-LURJTMIESA-N 0 3 157.217 -1.235 20 0 AAADHN CC(C)[C@H](N)C(=O)N[C@@H](C)C(N)=O 35795324 409317272 /nfs/dbraw/zinc/31/72/72/409317272.db2.gz CIDBEPHJXVSARS-WDSKDSINSA-N 0 3 187.243 -1.040 20 0 AAADHN CC(C)[C@@H](N)C(=O)N[C@@H](C)C(N)=O 35795328 409317700 /nfs/dbraw/zinc/31/77/00/409317700.db2.gz CIDBEPHJXVSARS-NTSWFWBYSA-N 0 3 187.243 -1.040 20 0 AAADHN CC(C)[C@H](N)C(=O)NCCC(N)=O 36747434 409318765 /nfs/dbraw/zinc/31/87/65/409318765.db2.gz DVTQLECKIYPKHV-ZETCQYMHSA-N 0 3 187.243 -1.039 20 0 AAADHN CC[C@H](N)C(=O)NCC(=O)N(C)C 36871641 409318793 /nfs/dbraw/zinc/31/87/93/409318793.db2.gz ZIQOXXABSAESFT-LURJTMIESA-N 0 3 187.243 -1.072 20 0 AAADHN CC(C)[C@@H](N)C(=O)NCCC(N)=O 36747435 409318928 /nfs/dbraw/zinc/31/89/28/409318928.db2.gz DVTQLECKIYPKHV-SSDOTTSWSA-N 0 3 187.243 -1.039 20 0 AAADHN CC[C@@H](N)C(=O)NCC(=O)N(C)C 36871642 409320070 /nfs/dbraw/zinc/32/00/70/409320070.db2.gz ZIQOXXABSAESFT-ZCFIWIBFSA-N 0 3 187.243 -1.072 20 0 AAADHN CCNC(=O)CNC(=O)[C@@H](N)CC 36871787 409321595 /nfs/dbraw/zinc/32/15/95/409321595.db2.gz HLMBWOUBKHCZOJ-LURJTMIESA-N 0 3 187.243 -1.024 20 0 AAADHN NCCNC(=O)C(=O)NCC1CC1 37242835 409324376 /nfs/dbraw/zinc/32/43/76/409324376.db2.gz KZAXUBHWSZPEAF-UHFFFAOYSA-N 0 3 185.227 -1.413 20 0 AAADHN CNC(=O)CNC(=O)[C@@H](N)C(C)C 37224981 409325933 /nfs/dbraw/zinc/32/59/33/409325933.db2.gz KZUDAEPRYWZVPQ-ZETCQYMHSA-N 0 3 187.243 -1.168 20 0 AAADHN CNC(=O)CNC(=O)[C@H](N)C(C)C 37224982 409325947 /nfs/dbraw/zinc/32/59/47/409325947.db2.gz KZUDAEPRYWZVPQ-SSDOTTSWSA-N 0 3 187.243 -1.168 20 0 AAADHN C[C@H](N)C(=O)N(C)CC(=O)N(C)C 37271658 409326669 /nfs/dbraw/zinc/32/66/69/409326669.db2.gz XDDOEEQXIRJSPO-LURJTMIESA-N 0 3 187.243 -1.120 20 0 AAADHN CNCC(=O)NCC(=O)OC 49752967 409374127 /nfs/dbraw/zinc/37/41/27/409374127.db2.gz ZXQKXMBBUYBTRZ-UHFFFAOYSA-N 0 3 160.173 -1.505 20 0 AAADHN C[C@H](NC(=O)CNCC1CC1)C(N)=O 37478361 409330515 /nfs/dbraw/zinc/33/05/15/409330515.db2.gz JKQQZYNJIGCHDX-LURJTMIESA-N 0 3 199.254 -1.024 20 0 AAADHN CNC(=O)CNC(=O)CNCC1CC1 37478271 409332422 /nfs/dbraw/zinc/33/24/22/409332422.db2.gz KLAQUMDZQQEILJ-UHFFFAOYSA-N 0 3 199.254 -1.152 20 0 AAADHN CNC(=O)[C@@H](C)NC(=O)CNC1CC1 42573091 409354138 /nfs/dbraw/zinc/35/41/38/409354138.db2.gz DSECNPDZJPBTBF-ZCFIWIBFSA-N 0 3 199.254 -1.011 20 0 AAADHN CNCC(=O)NCCOCCOC 44727232 409359969 /nfs/dbraw/zinc/35/99/69/409359969.db2.gz LRBCKRKHIWXTLY-UHFFFAOYSA-N 0 3 190.243 -1.015 20 0 AAADHN C[C@H](O)CN1C[C@H](O)[C@@H](N(C)C)C1 653684913 409373783 /nfs/dbraw/zinc/37/37/83/409373783.db2.gz HNSXPTFKQVTJMZ-CIUDSAMLSA-N 0 3 188.271 -1.026 20 0 AAADHN C[C@@H](O)CN1C[C@H](O)[C@@H](N(C)C)C1 653684914 409374986 /nfs/dbraw/zinc/37/49/86/409374986.db2.gz HNSXPTFKQVTJMZ-VGMNWLOBSA-N 0 3 188.271 -1.026 20 0 AAADHN CNCCNS(=O)(=O)CCOC 54244529 409389869 /nfs/dbraw/zinc/38/98/69/409389869.db2.gz UKOGCXUDAWXILE-UHFFFAOYSA-N 0 3 196.272 -1.228 20 0 AAADHN CNCCNS(=O)(=O)N(C)C 54244590 409390011 /nfs/dbraw/zinc/39/00/11/409390011.db2.gz YFFWIPBOEQFJNP-UHFFFAOYSA-N 0 3 181.261 -1.398 20 0 AAADHN NC(=O)CCOC1CNC1 62809758 409400961 /nfs/dbraw/zinc/40/09/61/409400961.db2.gz BXIGZRXZFYOUMC-UHFFFAOYSA-N 0 3 144.174 -1.150 20 0 AAADHN CN(C)[C@H]1CN(C(=O)CO)C[C@@H]1O 655095971 409403043 /nfs/dbraw/zinc/40/30/43/409403043.db2.gz CNMRUTOWPFICDB-BQBZGAKWSA-N 0 3 188.227 -1.888 20 0 AAADHN [NH3+]CC[N-]S(=O)(=O)c1c[nH]cn1 69947623 409416275 /nfs/dbraw/zinc/41/62/75/409416275.db2.gz IAQPLFSARPNRIF-UHFFFAOYSA-N 0 3 190.228 -1.353 20 0 AAADHN CC(C)[C@@H](NC(=O)[C@H](C)N)C(N)=O 108260294 409458432 /nfs/dbraw/zinc/45/84/32/409458432.db2.gz XIMNOSWWKHYSER-NTSWFWBYSA-N 0 3 187.243 -1.040 20 0 AAADHN CC(C)[C@@H](NC(=O)[C@@H](C)N)C(N)=O 108260291 409459914 /nfs/dbraw/zinc/45/99/14/409459914.db2.gz XIMNOSWWKHYSER-PHDIDXHHSA-N 0 3 187.243 -1.040 20 0 AAADHN CC(C)[C@H](NC(=O)[C@@H](C)N)C(N)=O 108260287 409460223 /nfs/dbraw/zinc/46/02/23/409460223.db2.gz XIMNOSWWKHYSER-RITPCOANSA-N 0 3 187.243 -1.040 20 0 AAADHN COCCNCCNC(=O)COC 212797904 409512046 /nfs/dbraw/zinc/51/20/46/409512046.db2.gz MPFDQIKTLBCNMH-UHFFFAOYSA-N 0 3 190.243 -1.015 20 0 AAADHN CCN(C)C(=O)CNC(=O)CNC 219898402 409516222 /nfs/dbraw/zinc/51/62/22/409516222.db2.gz BTHIGIIDCUZKGD-UHFFFAOYSA-N 0 3 187.243 -1.200 20 0 AAADHN C[C@H](NC(=O)[C@@H]1NCC1(C)C)C(N)=O 306859742 409598227 /nfs/dbraw/zinc/59/82/27/409598227.db2.gz CCINVSYMAAPREX-WDSKDSINSA-N 0 3 199.254 -1.026 20 0 AAADHN C[C@H](NC(=O)[C@H]1NCC1(C)C)C(N)=O 306859741 409599062 /nfs/dbraw/zinc/59/90/62/409599062.db2.gz CCINVSYMAAPREX-NTSWFWBYSA-N 0 3 199.254 -1.026 20 0 AAADHN CNCC(=O)N[C@H]1CCCN(C)C1=O 307451355 409647896 /nfs/dbraw/zinc/64/78/96/409647896.db2.gz SDFHZZGIKFFXJA-ZETCQYMHSA-N 0 3 199.254 -1.057 20 0 AAADHN CNCC(=O)N[C@@H]1CCCN(C)C1=O 307451354 409648952 /nfs/dbraw/zinc/64/89/52/409648952.db2.gz SDFHZZGIKFFXJA-SSDOTTSWSA-N 0 3 199.254 -1.057 20 0 AAADHN CN1C[C@@H](NC(=O)C2(N)CC2)CC1=O 307540570 409653983 /nfs/dbraw/zinc/65/39/83/409653983.db2.gz MWLOQQXYMWFHPF-LURJTMIESA-N 0 3 197.238 -1.175 20 0 AAADHN CN1C[C@H](NC(=O)C2(N)CC2)CC1=O 307540572 409654567 /nfs/dbraw/zinc/65/45/67/409654567.db2.gz MWLOQQXYMWFHPF-ZCFIWIBFSA-N 0 3 197.238 -1.175 20 0 AAADHN NCC(=O)NCC(F)(F)CN 307616099 409658132 /nfs/dbraw/zinc/65/81/32/409658132.db2.gz PMAYPBYBYFEDJR-UHFFFAOYSA-N 0 3 167.159 -1.345 20 0 AAADHN CNS(=O)(=O)NC[C@H](C)N(C)C 308146925 409688787 /nfs/dbraw/zinc/68/87/87/409688787.db2.gz KRIHQSXZRGMNQT-LURJTMIESA-N 0 3 195.288 -1.010 20 0 AAADHN CC[C@H](NC)C(=O)NCC(=O)NC 662349875 409722495 /nfs/dbraw/zinc/72/24/95/409722495.db2.gz NLDFBQQWLRUKEZ-LURJTMIESA-N 0 3 187.243 -1.153 20 0 AAADHN CC[C@@H](NC)C(=O)NCC(=O)NC 662349876 409724003 /nfs/dbraw/zinc/72/40/03/409724003.db2.gz NLDFBQQWLRUKEZ-ZCFIWIBFSA-N 0 3 187.243 -1.153 20 0 AAADHN C[C@H](CN)NC(=O)C(=O)NC1CC1 308488358 409727258 /nfs/dbraw/zinc/72/72/58/409727258.db2.gz ARAUUUZIARIQJH-RXMQYKEDSA-N 0 3 185.227 -1.272 20 0 AAADHN O=C(N1CCCNCC1)C1(O)CNC1 662396666 409731754 /nfs/dbraw/zinc/73/17/54/409731754.db2.gz ZZQRGJJZDSHZQZ-UHFFFAOYSA-N 0 3 199.254 -1.857 20 0 AAADHN O=C(N1CCNCC1)C1(O)CNC1 662392093 409731853 /nfs/dbraw/zinc/73/18/53/409731853.db2.gz CVWAQFILBJXFLH-UHFFFAOYSA-N 0 3 185.227 -2.248 20 0 AAADHN C[C@H]1CN(C(=O)C2(O)CNC2)CCN1 662417678 409735095 /nfs/dbraw/zinc/73/50/95/409735095.db2.gz IQDATQNOCPWKOT-ZETCQYMHSA-N 0 3 199.254 -1.859 20 0 AAADHN C[C@@H]1CN(C(=O)C2(O)CNC2)CCN1 662417677 409735325 /nfs/dbraw/zinc/73/53/25/409735325.db2.gz IQDATQNOCPWKOT-SSDOTTSWSA-N 0 3 199.254 -1.859 20 0 AAADHN CC[C@@H](NC)C(=O)N1CCNC(=O)C1 662442403 409736862 /nfs/dbraw/zinc/73/68/62/409736862.db2.gz SWKYNWFOUGKLJJ-SSDOTTSWSA-N 0 3 199.254 -1.057 20 0 AAADHN CC[C@H](NC)C(=O)N[C@@H](C)C(N)=O 662457313 409737140 /nfs/dbraw/zinc/73/71/40/409737140.db2.gz LTSBSMCNMCDRGW-WDSKDSINSA-N 0 3 187.243 -1.026 20 0 AAADHN CC[C@H](NC)C(=O)N1CCNC(=O)C1 662442404 409737535 /nfs/dbraw/zinc/73/75/35/409737535.db2.gz SWKYNWFOUGKLJJ-ZETCQYMHSA-N 0 3 199.254 -1.057 20 0 AAADHN CC[C@@H](NC)C(=O)N[C@@H](C)C(N)=O 662457311 409737572 /nfs/dbraw/zinc/73/75/72/409737572.db2.gz LTSBSMCNMCDRGW-NTSWFWBYSA-N 0 3 187.243 -1.026 20 0 AAADHN CN(C)CCNC(=O)C1(O)CNC1 662780287 409754764 /nfs/dbraw/zinc/75/47/64/409754764.db2.gz PEBWADFCWUJDKV-UHFFFAOYSA-N 0 3 187.243 -2.002 20 0 AAADHN CCNC(=O)[C@H](C)NC(=O)[C@H]1CCN1 308886146 409758350 /nfs/dbraw/zinc/75/83/50/409758350.db2.gz TUDFKOFMACPPPW-NKWVEPMBSA-N 0 3 199.254 -1.011 20 0 AAADHN CC1(C)CN[C@H]1C(=O)NCCC(N)=O 308937880 409758705 /nfs/dbraw/zinc/75/87/05/409758705.db2.gz OZAIRTUAKGWEEZ-ZETCQYMHSA-N 0 3 199.254 -1.024 20 0 AAADHN CC1(C)CN[C@@H]1C(=O)NCCC(N)=O 308937878 409759775 /nfs/dbraw/zinc/75/97/75/409759775.db2.gz OZAIRTUAKGWEEZ-SSDOTTSWSA-N 0 3 199.254 -1.024 20 0 AAADHN CC(C)[C@H](NC(=O)[C@H]1CCN1)C(N)=O 308914522 409760715 /nfs/dbraw/zinc/76/07/15/409760715.db2.gz GUJYCILXTNUEIT-RQJHMYQMSA-N 0 3 199.254 -1.026 20 0 AAADHN CCNC(=O)[C@@H](C)NC(=O)[C@H]1CCN1 308886147 409760832 /nfs/dbraw/zinc/76/08/32/409760832.db2.gz TUDFKOFMACPPPW-RNFRBKRXSA-N 0 3 199.254 -1.011 20 0 AAADHN CN(C)C(=O)CN(C)C(=O)[C@H]1CCN1 309085690 409766651 /nfs/dbraw/zinc/76/66/51/409766651.db2.gz XDHSWAFSERHSKG-SSDOTTSWSA-N 0 3 199.254 -1.105 20 0 AAADHN NCC(=O)NCCNc1cnccn1 309652380 409775682 /nfs/dbraw/zinc/77/56/82/409775682.db2.gz YDEOGCDIRCFHLL-UHFFFAOYSA-N 0 3 195.226 -1.037 20 0 AAADHN CN(C)CCNC(=O)[C@H]1CC(=O)N1 665111839 409841716 /nfs/dbraw/zinc/84/17/16/409841716.db2.gz IRRLESGZFKPPFU-ZCFIWIBFSA-N 0 3 185.227 -1.447 20 0 AAADHN CN(C)CCNC(=O)[C@@H]1CC(=O)N1 665111838 409842537 /nfs/dbraw/zinc/84/25/37/409842537.db2.gz IRRLESGZFKPPFU-LURJTMIESA-N 0 3 185.227 -1.447 20 0 AAADHN COC[C@@H]1CN(C(=O)CN)CCO1 379621425 409860278 /nfs/dbraw/zinc/86/02/78/409860278.db2.gz FVPFIXZRPIVGRU-ZETCQYMHSA-N 0 3 188.227 -1.181 20 0 AAADHN COC[C@H]1CN(C(=O)CN)CCO1 379621420 409860642 /nfs/dbraw/zinc/86/06/42/409860642.db2.gz FVPFIXZRPIVGRU-SSDOTTSWSA-N 0 3 188.227 -1.181 20 0 AAADHN CC[C@H](N)C(=O)NCCn1ncnn1 379810216 409866758 /nfs/dbraw/zinc/86/67/58/409866758.db2.gz PCMWRHMOHKEAJA-LURJTMIESA-N 0 3 198.230 -1.473 20 0 AAADHN CC[C@@H](N)C(=O)NCCn1ncnn1 379810217 409867641 /nfs/dbraw/zinc/86/76/41/409867641.db2.gz PCMWRHMOHKEAJA-ZCFIWIBFSA-N 0 3 198.230 -1.473 20 0 AAADHN CCCNC(=O)CNC(=O)[C@H]1CCN1 379998112 409870471 /nfs/dbraw/zinc/87/04/71/409870471.db2.gz KTWPSDAYBBFDFP-SSDOTTSWSA-N 0 3 199.254 -1.009 20 0 AAADHN CC(C)NC(=O)CNC(=O)[C@H]1CCN1 379923445 409871119 /nfs/dbraw/zinc/87/11/19/409871119.db2.gz JNBOUQZIBIWXIN-SSDOTTSWSA-N 0 3 199.254 -1.011 20 0 AAADHN CCNC(=O)CN(C)C(=O)[C@H]1CCN1 380074090 409872328 /nfs/dbraw/zinc/87/23/28/409872328.db2.gz ITUOQRAVCFXOPL-SSDOTTSWSA-N 0 3 199.254 -1.057 20 0 AAADHN CCN(C)C(=O)CNC(=O)[C@H]1CCN1 384786433 409912735 /nfs/dbraw/zinc/91/27/35/409912735.db2.gz QBIUPENQELRAPG-SSDOTTSWSA-N 0 3 199.254 -1.057 20 0 AAADHN CN1C[C@@H](NCCC(N)=O)CC1=O 388209107 409948939 /nfs/dbraw/zinc/94/89/39/409948939.db2.gz MHOCWXHFHDNENZ-LURJTMIESA-N 0 3 185.227 -1.318 20 0 AAADHN CN1C[C@H](NCCC(N)=O)CC1=O 388209108 409949013 /nfs/dbraw/zinc/94/90/13/409949013.db2.gz MHOCWXHFHDNENZ-ZCFIWIBFSA-N 0 3 185.227 -1.318 20 0 AAADHN CNC(=O)CNC(=O)[C@@H](N)C1CCC1 399234453 410026493 /nfs/dbraw/zinc/02/64/93/410026493.db2.gz QLBYSSNQCGPREB-QMMMGPOBSA-N 0 3 199.254 -1.024 20 0 AAADHN CNC(=O)CNC(=O)[C@H](N)C1CCC1 399234451 410028496 /nfs/dbraw/zinc/02/84/96/410028496.db2.gz QLBYSSNQCGPREB-MRVPVSSYSA-N 0 3 199.254 -1.024 20 0 AAADHN N[C@@H]1CCO[C@@H]1C(=O)Nc1cc[nH]n1 638800709 410153560 /nfs/dbraw/zinc/15/35/60/410153560.db2.gz PEIXYXJWHTYIRM-VDTYLAMSSA-N 0 3 196.210 -0.536 20 0 AAADHN CN(C)CCNC(=O)Cn1cnnn1 649468174 410204480 /nfs/dbraw/zinc/20/44/80/410204480.db2.gz MRZFJAQPOKNOJF-UHFFFAOYSA-N 0 3 198.230 -1.649 20 0 AAADHN COCCNCC(=O)NCCCO 86157920 573273673 /nfs/dbraw/zinc/27/36/73/573273673.db2.gz PREBVIHTLKXEIS-UHFFFAOYSA-N 0 3 190.243 -1.279 20 0 AAADHN C[C@H](O)[C@H](O)CNC(=O)C(C)(C)N 717361478 573334701 /nfs/dbraw/zinc/33/47/01/573334701.db2.gz VWVWDWABGARSSA-NTSWFWBYSA-N 0 3 190.243 -1.418 20 0 AAADHN C[C@@H](O)[C@@H](O)CNC(=O)C(C)(C)N 717361480 573338202 /nfs/dbraw/zinc/33/82/02/573338202.db2.gz VWVWDWABGARSSA-RITPCOANSA-N 0 3 190.243 -1.418 20 0 AAADHN CN1CCC[C@H](CNC(=O)C(N)=O)C1 258789556 573577401 /nfs/dbraw/zinc/57/74/01/573577401.db2.gz PXMDJPIURPKQRF-SSDOTTSWSA-N 0 3 199.254 -1.070 20 0 AAADHN OCCCNC(CO)CO 83694341 573590391 /nfs/dbraw/zinc/59/03/91/573590391.db2.gz PEAPYRRRHKZXOU-UHFFFAOYSA-N 0 3 149.190 -1.688 20 0 AAADHN C[C@@H](O)CNC(CO)CO 83694655 573594216 /nfs/dbraw/zinc/59/42/16/573594216.db2.gz QGNFPESTPDWYMD-RXMQYKEDSA-N 0 3 149.190 -1.690 20 0 AAADHN OC[C@@H](O)COC1CNC1 236494745 573697715 /nfs/dbraw/zinc/69/77/15/573697715.db2.gz XBGSGPMKZHQLJJ-RXMQYKEDSA-N 0 3 147.174 -1.672 20 0 AAADHN OC[C@H](O)COC1CNC1 236496289 573698724 /nfs/dbraw/zinc/69/87/24/573698724.db2.gz XBGSGPMKZHQLJJ-YFKPBYRVSA-N 0 3 147.174 -1.672 20 0 AAADHN CNCC(=O)NCC(OC)OC 40832236 573712351 /nfs/dbraw/zinc/71/23/51/573712351.db2.gz PLUMOBQLKDKQAF-UHFFFAOYSA-N 0 3 176.216 -1.059 20 0 AAADHN C[C@H]1CN(C[C@H](O)CO)CCN1C 122274204 573715391 /nfs/dbraw/zinc/71/53/91/573715391.db2.gz NBAFASUOQBQWMJ-IUCAKERBSA-N 0 3 188.271 -1.025 20 0 AAADHN C[C@@H](N)C(=O)NCC(=O)NCC1CC1 393092525 573754905 /nfs/dbraw/zinc/75/49/05/573754905.db2.gz XPZNRIQLNZBFJR-ZCFIWIBFSA-N 0 3 199.254 -1.024 20 0 AAADHN C[C@@H](O)[C@@H](C)N1C[C@H](O)[C@H](O)C1 87141643 573795518 /nfs/dbraw/zinc/79/55/18/573795518.db2.gz YTRHAIRFVJHRGC-XUTVFYLZSA-N 0 3 175.228 -1.207 20 0 AAADHN Cn1nnnc1[N-]C(=O)[C@@H]1CCC[NH2+]1 238555307 573885953 /nfs/dbraw/zinc/88/59/53/573885953.db2.gz MCIFYVRCAUUWEB-YFKPBYRVSA-N 0 3 196.214 -1.099 20 0 AAADHN COCCOCCNC(=O)CN 44727200 573926951 /nfs/dbraw/zinc/92/69/51/573926951.db2.gz XXQJBODEGTVKAN-UHFFFAOYSA-N 0 3 176.216 -1.276 20 0 AAADHN CNC(=O)CNC(=O)[C@H](N)CC1CC1 308467380 573937458 /nfs/dbraw/zinc/93/74/58/573937458.db2.gz IHPAUNVJGKJRTA-SSDOTTSWSA-N 0 3 199.254 -1.024 20 0 AAADHN CNC(=O)CCNC(=O)[C@@H](C)N 45007408 573940589 /nfs/dbraw/zinc/94/05/89/573940589.db2.gz FIFAWOIVQNJXDY-RXMQYKEDSA-N 0 3 173.216 -1.414 20 0 AAADHN CC[C@H](N)C(=O)N[C@H](C)C(=O)NC 42573066 573984798 /nfs/dbraw/zinc/98/47/98/573984798.db2.gz GDMYLJDFEADFEF-RITPCOANSA-N 0 3 187.243 -1.026 20 0 AAADHN NCC(=O)NCC1(CO)CC1 82274940 573995893 /nfs/dbraw/zinc/99/58/93/573995893.db2.gz FWMWARLJHIRTEQ-UHFFFAOYSA-N 0 3 158.201 -1.166 20 0 AAADHN NCC(=O)N[C@@H]1CCOC1 87785088 574034457 /nfs/dbraw/zinc/03/44/57/574034457.db2.gz RGPZUKUBLZNAQY-RXMQYKEDSA-N 0 3 144.174 -1.150 20 0 AAADHN CNC(=O)[C@@H](C)NC(=O)[C@H](C)NC 54076587 517960411 /nfs/dbraw/zinc/96/04/11/517960411.db2.gz CXDDMKMKTRIWAA-NTSWFWBYSA-N 0 3 187.243 -1.155 20 0 AAADHN CO[C@@H](CN)C(=O)N1CCOCC1 146909612 629917474 /nfs/dbraw/zinc/91/74/74/629917474.db2.gz BVICBZSGCBOUAI-ZETCQYMHSA-N 0 3 188.227 -1.181 20 0 AAADHN C[C@@H](O)C(=O)NCCN(C)CCO 925003739 630075362 /nfs/dbraw/zinc/07/53/62/630075362.db2.gz YLFUPJFCEZQFFS-SSDOTTSWSA-N 0 3 190.243 -1.593 20 0 AAADHN C[C@H](O)C(=O)NCCN(C)CCO 925003740 630075546 /nfs/dbraw/zinc/07/55/46/630075546.db2.gz YLFUPJFCEZQFFS-ZETCQYMHSA-N 0 3 190.243 -1.593 20 0 AAADHN C[S@@](=O)CC[C@@H](N)C(N)=O 150146225 630800441 /nfs/dbraw/zinc/80/04/41/630800441.db2.gz XZNDEVAEXYVPLG-KNODYTOMSA-N 0 3 164.230 -1.432 20 0 AAADHN C[S@](=O)CC[C@@H](N)C(N)=O 150146422 630801941 /nfs/dbraw/zinc/80/19/41/630801941.db2.gz XZNDEVAEXYVPLG-PHNJOPHVSA-N 0 3 164.230 -1.432 20 0 AAADHN COCCN(C)C[C@H](O)CO 150195627 630802721 /nfs/dbraw/zinc/80/27/21/630802721.db2.gz GTRZBKGWUOIKTH-ZETCQYMHSA-N 0 3 163.217 -1.082 20 0 AAADHN C[C@H](O)[C@@H](O)CN(C)CCO 929243827 631085217 /nfs/dbraw/zinc/08/52/17/631085217.db2.gz HZMANVMECFKZRB-BQBZGAKWSA-N 0 3 163.217 -1.348 20 0 AAADHN C[C@@H](O)[C@H](O)CN(C)CCO 929243837 631085787 /nfs/dbraw/zinc/08/57/87/631085787.db2.gz HZMANVMECFKZRB-RNFRBKRXSA-N 0 3 163.217 -1.348 20 0 AAADHN C[C@@H](O)[C@@H](O)CN(C)CCO 929243838 631086154 /nfs/dbraw/zinc/08/61/54/631086154.db2.gz HZMANVMECFKZRB-RQJHMYQMSA-N 0 3 163.217 -1.348 20 0 AAADHN C[C@H](O)[C@H](O)CN(C)CCO 929243836 631087268 /nfs/dbraw/zinc/08/72/68/631087268.db2.gz HZMANVMECFKZRB-NKWVEPMBSA-N 0 3 163.217 -1.348 20 0 AAADHN C[C@H](O)[C@@H](O)CN(CCO)CCO 929514151 631096622 /nfs/dbraw/zinc/09/66/22/631096622.db2.gz KMDLYPIVEAGSAR-YUMQZZPRSA-N 0 3 193.243 -1.985 20 0 AAADHN C[C@@H](O)[C@H](O)CN(CCO)CCO 929514148 631096811 /nfs/dbraw/zinc/09/68/11/631096811.db2.gz KMDLYPIVEAGSAR-HTQZYQBOSA-N 0 3 193.243 -1.985 20 0 AAADHN C[C@H](O)[C@H](O)CN(CCO)CCO 929514149 631097567 /nfs/dbraw/zinc/09/75/67/631097567.db2.gz KMDLYPIVEAGSAR-JGVFFNPUSA-N 0 3 193.243 -1.985 20 0 AAADHN C[C@@H](O)[C@@H](O)CN(CCO)CCO 929514150 631097758 /nfs/dbraw/zinc/09/77/58/631097758.db2.gz KMDLYPIVEAGSAR-SFYZADRCSA-N 0 3 193.243 -1.985 20 0 AAADHN CN(C[C@H](O)CO)C1(CO)CC1 930464254 631111181 /nfs/dbraw/zinc/11/11/81/631111181.db2.gz NJYCYHDEVYUOFA-ZETCQYMHSA-N 0 3 175.228 -1.204 20 0 AAADHN CO[C@@H]1COC[C@@H]1NC[C@H](O)CO 930705175 631113418 /nfs/dbraw/zinc/11/34/18/631113418.db2.gz RJWCHKLPCOBTQI-BIIVOSGPSA-N 0 3 191.227 -1.657 20 0 AAADHN CO[C@@H]1COC[C@H]1NC[C@H](O)CO 930818108 631117001 /nfs/dbraw/zinc/11/70/01/631117001.db2.gz RJWCHKLPCOBTQI-XLPZGREQSA-N 0 3 191.227 -1.657 20 0 AAADHN C[C@H](O)[C@@H](O)CN1CC[C@@H]1CO 934010577 631142659 /nfs/dbraw/zinc/14/26/59/631142659.db2.gz DQZFNSWUUPLDNT-RNJXMRFFSA-N 0 3 175.228 -1.205 20 0 AAADHN C[C@H](O)[C@H](O)CN1CC[C@H]1CO 934010560 631142956 /nfs/dbraw/zinc/14/29/56/631142956.db2.gz DQZFNSWUUPLDNT-BIIVOSGPSA-N 0 3 175.228 -1.205 20 0 AAADHN C[C@H](O)[C@@H](O)CN1CC[C@H]1CO 934010574 631143120 /nfs/dbraw/zinc/14/31/20/631143120.db2.gz DQZFNSWUUPLDNT-FXQIFTODSA-N 0 3 175.228 -1.205 20 0 AAADHN C[C@H](O)[C@H](O)CN1CC[C@@H]1CO 934010578 631144031 /nfs/dbraw/zinc/14/40/31/631144031.db2.gz DQZFNSWUUPLDNT-XLPZGREQSA-N 0 3 175.228 -1.205 20 0 AAADHN COC[C@H](N)C(=O)NCc1cnc[nH]1 88004798 1224181467 /nfs/dbraw/zinc/18/14/67/1224181467.db2.gz UFWIOQDWRUOZOZ-ZETCQYMHSA-N 0 3 198.226 -1.000 20 0 AAADHN CC(=O)NCCCNC(=O)CN 165018572 1224195456 /nfs/dbraw/zinc/19/54/56/1224195456.db2.gz XIKJCFXNULZRFV-UHFFFAOYSA-N 0 3 173.216 -1.413 20 0 AAADHN COC(=O)[C@@H](NC(=O)CN)[C@@H](C)O 166179802 1224196849 /nfs/dbraw/zinc/19/68/49/1224196849.db2.gz ORYFBUBYGDWKSS-XINAWCOVSA-N 0 3 190.199 -2.016 20 0 AAADHN CO[C@@H](CN)C(=O)N[C@@H](C)CCO 227399942 1224226857 /nfs/dbraw/zinc/22/68/57/1224226857.db2.gz MGBRGSRKQZXTJJ-BQBZGAKWSA-N 0 3 190.243 -1.153 20 0 AAADHN CO[C@@H](CN)C(=O)NCc1c[nH]cn1 227388358 1224226879 /nfs/dbraw/zinc/22/68/79/1224226879.db2.gz XSLJIIHIPCTBFH-ZETCQYMHSA-N 0 3 198.226 -1.000 20 0 AAADHN CO[C@@H](CN)C(=O)N[C@H]1CCOC1 227392349 1224227395 /nfs/dbraw/zinc/22/73/95/1224227395.db2.gz WOUATCJXUHCYKA-BQBZGAKWSA-N 0 3 188.227 -1.135 20 0 AAADHN CO[C@@H](CN)C(=O)NCc1cc[nH]n1 227377134 1224227563 /nfs/dbraw/zinc/22/75/63/1224227563.db2.gz QKHYFPJLFUQESP-ZETCQYMHSA-N 0 3 198.226 -1.000 20 0 AAADHN CO[C@@H](CN)C(=O)NCc1ncc[nH]1 227386346 1224227625 /nfs/dbraw/zinc/22/76/25/1224227625.db2.gz OYBOZORGJBXOGG-LURJTMIESA-N 0 3 198.226 -1.000 20 0 AAADHN CO[C@@H](CN)C(=O)NCCCCO 227413059 1224227786 /nfs/dbraw/zinc/22/77/86/1224227786.db2.gz HBNQSPZZIWJHHR-ZETCQYMHSA-N 0 3 190.243 -1.151 20 0 AAADHN CO[C@@H](CN)C(=O)N[C@H](C)CCO 227399957 1224227834 /nfs/dbraw/zinc/22/78/34/1224227834.db2.gz MGBRGSRKQZXTJJ-RQJHMYQMSA-N 0 3 190.243 -1.153 20 0 AAADHN CO[C@@H](CN)C(=O)N1CC[C@H](O)C1 227382184 1224227886 /nfs/dbraw/zinc/22/78/86/1224227886.db2.gz WHMRJQKSZBPYOZ-BQBZGAKWSA-N 0 3 188.227 -1.447 20 0 AAADHN CO[C@@H](CN)C(=O)NC[C@@H](O)CO 227389030 1224228167 /nfs/dbraw/zinc/22/81/67/1224228167.db2.gz RXGNDJCOGSOSJC-RITPCOANSA-N 0 3 192.215 -2.571 20 0 AAADHN CO[C@@H](CN)C(=O)N[C@@H]1CCOC1 227392332 1224228375 /nfs/dbraw/zinc/22/83/75/1224228375.db2.gz WOUATCJXUHCYKA-RQJHMYQMSA-N 0 3 188.227 -1.135 20 0 AAADHN CO[C@@H](CN)C(=O)NC(CO)CO 227387654 1224228523 /nfs/dbraw/zinc/22/85/23/1224228523.db2.gz MROWIVQLDPGQDN-LURJTMIESA-N 0 3 192.215 -2.571 20 0 AAADHN O[C@H]1CN(CCc2cn[nH]c2)C[C@H]1O 306165683 1224244200 /nfs/dbraw/zinc/24/42/00/1224244200.db2.gz CRMWQBKLZNFJAQ-DTORHVGOSA-N 0 3 197.238 -1.010 20 0 AAADHN NC(=O)C1(NCCO)CC1 306487248 1224262372 /nfs/dbraw/zinc/26/23/72/1224262372.db2.gz YKXCLSHGBPEGTF-UHFFFAOYSA-N 0 3 144.174 -1.414 20 0 AAADHN C[C@H](N)C(=O)N1C[C@H](O)[C@@H](CO)C1 306589239 1224267267 /nfs/dbraw/zinc/26/72/67/1224267267.db2.gz OBTWLYRRXUWSQF-XVMARJQXSA-N 0 3 188.227 -1.855 20 0 AAADHN C[C@H](N)C(=O)N1C[C@@H](O)[C@H](CO)C1 306589237 1224267753 /nfs/dbraw/zinc/26/77/53/1224267753.db2.gz OBTWLYRRXUWSQF-LYFYHCNISA-N 0 3 188.227 -1.855 20 0 AAADHN C[C@H](N)C(=O)N1C[C@@H](O)[C@@H](CO)C1 306589238 1224267853 /nfs/dbraw/zinc/26/78/53/1224267853.db2.gz OBTWLYRRXUWSQF-RRKCRQDMSA-N 0 3 188.227 -1.855 20 0 AAADHN C[C@H](N)C(=O)N1C[C@@H](CO)[C@@H](O)C1 306589236 1224267889 /nfs/dbraw/zinc/26/78/89/1224267889.db2.gz OBTWLYRRXUWSQF-ACZMJKKPSA-N 0 3 188.227 -1.855 20 0 AAADHN C[C@H](N)C(=O)NCc1nnnn1C 307619317 1224289016 /nfs/dbraw/zinc/28/90/16/1224289016.db2.gz XBXNUTYTGOCKJY-BYPYZUCNSA-N 0 3 184.203 -1.827 20 0 AAADHN NC1(C(=O)NCCn2ncnn2)CC1 379830532 1224317089 /nfs/dbraw/zinc/31/70/89/1224317089.db2.gz XHYIGVUFSVIDIK-UHFFFAOYSA-N 0 3 196.214 -1.719 20 0 AAADHN C[C@@H](N)C(=O)NCCn1ncnn1 379824821 1224317689 /nfs/dbraw/zinc/31/76/89/1224317689.db2.gz UPGYCSIPQDATBO-RXMQYKEDSA-N 0 3 184.203 -1.864 20 0 AAADHN NCC(=O)NCCn1ncnn1 379811353 1224317895 /nfs/dbraw/zinc/31/78/95/1224317895.db2.gz PKBVIGYIBURZQF-UHFFFAOYSA-N 0 3 170.176 -2.252 20 0 AAADHN C[C@H](N)C(=O)NCCn1ncnn1 379824822 1224317952 /nfs/dbraw/zinc/31/79/52/1224317952.db2.gz UPGYCSIPQDATBO-YFKPBYRVSA-N 0 3 184.203 -1.864 20 0 AAADHN CC[C@@H](N)C(=O)N1CC(C(N)=O)C1 382068498 1224319945 /nfs/dbraw/zinc/31/99/45/1224319945.db2.gz TYTBVHMTWSCWLC-ZCFIWIBFSA-N 0 3 185.227 -1.333 20 0 AAADHN CN(CCn1cnnc1)C(=O)CN 389995092 1224331365 /nfs/dbraw/zinc/33/13/65/1224331365.db2.gz QDDFHVOPVANGQJ-UHFFFAOYSA-N 0 3 183.215 -1.305 20 0 AAADHN CCc1nncn1CCNC(=O)CN 390175946 1224330800 /nfs/dbraw/zinc/33/08/00/1224330800.db2.gz IHALTALMAXTCBU-UHFFFAOYSA-N 0 3 197.242 -1.085 20 0 AAADHN CN(C)C(=O)CCCNC(=O)CN 390131089 1224331198 /nfs/dbraw/zinc/33/11/98/1224331198.db2.gz DBSHWNKPBXXHSP-UHFFFAOYSA-N 0 3 187.243 -1.070 20 0 AAADHN CCC(=O)NCCNCC(=O)NC 393125810 1224332388 /nfs/dbraw/zinc/33/23/88/1224332388.db2.gz UHEMKZWGQUPZAP-UHFFFAOYSA-N 0 3 187.243 -1.152 20 0 AAADHN CCC(=O)NCCN[C@@H](C)C(N)=O 393091641 1224332579 /nfs/dbraw/zinc/33/25/79/1224332579.db2.gz JXFDRRLLJDHWJT-LURJTMIESA-N 0 3 187.243 -1.024 20 0 AAADHN CCC(=O)NCCNCC(N)=O 393106225 1224333020 /nfs/dbraw/zinc/33/30/20/1224333020.db2.gz IQDGRQQPFWVMNL-UHFFFAOYSA-N 0 3 173.216 -1.413 20 0 AAADHN CCC(=O)NCCN[C@H](C)C(N)=O 393091643 1224333208 /nfs/dbraw/zinc/33/32/08/1224333208.db2.gz JXFDRRLLJDHWJT-ZCFIWIBFSA-N 0 3 187.243 -1.024 20 0 AAADHN CCCC(=O)NCCNCC(N)=O 393112932 1224333519 /nfs/dbraw/zinc/33/35/19/1224333519.db2.gz MNTUZGMZYGXITH-UHFFFAOYSA-N 0 3 187.243 -1.022 20 0 AAADHN NCC(=O)NCCN1CCCC1=O 405342344 1224344230 /nfs/dbraw/zinc/34/42/30/1224344230.db2.gz PNJGBYRKPILQJO-UHFFFAOYSA-N 0 3 185.227 -1.316 20 0 AAADHN NCC(=O)NCCN1C(=O)CCC1=O 405384455 1224344586 /nfs/dbraw/zinc/34/45/86/1224344586.db2.gz AXWCMVVSMSFREF-UHFFFAOYSA-N 0 3 199.210 -1.790 20 0 AAADHN CC1(C(=O)NCCNCC(N)=O)CC1 1127851147 1224367595 /nfs/dbraw/zinc/36/75/95/1224367595.db2.gz UMRFKHXYXNTUBO-UHFFFAOYSA-N 0 3 199.254 -1.022 20 0 AAADHN C[C@@H](O)CNCC(=O)NCCO 1326503833 1224433890 /nfs/dbraw/zinc/43/38/90/1224433890.db2.gz WHKLNIWTMMLPGB-ZCFIWIBFSA-N 0 3 176.216 -1.935 20 0 AAADHN NC(=O)NCCN1CC[C@@H](O)C1 1329232822 1224443849 /nfs/dbraw/zinc/44/38/49/1224443849.db2.gz YKWQGRZRAWPBKV-ZCFIWIBFSA-N 0 3 173.216 -1.279 20 0 AAADHN NCC(=O)NCC1(CC(N)=O)CC1 1574087722 1224491427 /nfs/dbraw/zinc/49/14/27/1224491427.db2.gz NRZNKSMGZWBREB-UHFFFAOYSA-N 0 3 185.227 -1.283 20 0 AAADHN Cc1nnn(NC(=O)CN)c1C 1574087503 1224491551 /nfs/dbraw/zinc/49/15/51/1224491551.db2.gz BWMVQJWZLVTQIO-UHFFFAOYSA-N 0 3 169.188 -1.076 20 0 AAADHN C[C@H](N)C(=O)Nc1n[nH]cc1C(N)=O 1574086707 1224491590 /nfs/dbraw/zinc/49/15/90/1224491590.db2.gz VCTUEQRNMYVRKP-VKHMYHEASA-N 0 3 197.198 -1.206 20 0 AAADHN CON(C)CCNC(=O)[C@@H](C)N 1574082676 1224491824 /nfs/dbraw/zinc/49/18/24/1224491824.db2.gz XRYKFXLMDKHYBR-ZCFIWIBFSA-N 0 3 175.232 -1.057 20 0 AAADHN C[C@@H](N)C(=O)NCC(=O)NCCO 1574084492 1224491892 /nfs/dbraw/zinc/49/18/92/1224491892.db2.gz JJYLSJUBRPNBNT-RXMQYKEDSA-N 0 3 189.215 -2.442 20 0 AAADHN C[C@@H](N)C(=O)Nc1n[nH]cc1C(N)=O 1574084913 1224491915 /nfs/dbraw/zinc/49/19/15/1224491915.db2.gz VCTUEQRNMYVRKP-GSVOUGTGSA-N 0 3 197.198 -1.206 20 0 AAADHN C[C@@H](N)C(=O)N1CC(O)(C(N)=O)C1 1574084727 1224491964 /nfs/dbraw/zinc/49/19/64/1224491964.db2.gz PDIRNDAUBVNRGS-SCSAIBSYSA-N 0 3 187.199 -2.608 20 0 AAADHN NCC(=O)N[C@H](CO)C(F)(F)F 1574087530 1224492083 /nfs/dbraw/zinc/49/20/83/1224492083.db2.gz FPFAMULGYGTZDW-GSVOUGTGSA-N 0 3 186.133 -1.016 20 0 AAADHN Cc1cc(CNC(=O)[C@@H](N)CO)n[nH]1 1574136428 1224492601 /nfs/dbraw/zinc/49/26/01/1224492601.db2.gz ZVBSAMCTXRZPJN-ZETCQYMHSA-N 0 3 198.226 -1.346 20 0 AAADHN C[C@H](N)C(=O)N[C@H]1C[C@H](O)[C@H](O)C1 1574104189 1224492745 /nfs/dbraw/zinc/49/27/45/1224492745.db2.gz HARLKSWQWJGHAL-ZTYPAOSTSA-N 0 3 188.227 -1.666 20 0 AAADHN Cn1cnnc1[C@@H](CO)NC(=O)CN 1574220649 1224492777 /nfs/dbraw/zinc/49/27/77/1224492777.db2.gz FHQVHRBIZFWCCI-RXMQYKEDSA-N 0 3 199.214 -2.077 20 0 AAADHN C[C@H](N)C(=O)N[C@@H]1CC[C@H]1O 1574104389 1224492995 /nfs/dbraw/zinc/49/29/95/1224492995.db2.gz NVHWCEQCCJBXHH-KVQBGUIXSA-N 0 3 158.201 -1.027 20 0 AAADHN Cc1cc(CNC(=O)[C@H](N)CO)n[nH]1 1574136426 1224493032 /nfs/dbraw/zinc/49/30/32/1224493032.db2.gz ZVBSAMCTXRZPJN-SSDOTTSWSA-N 0 3 198.226 -1.346 20 0 AAADHN Cn1nccc1[C@H](O)CNC(=O)CN 1574228959 1224493039 /nfs/dbraw/zinc/49/30/39/1224493039.db2.gz RKFWSOTUNUMKCC-SSDOTTSWSA-N 0 3 198.226 -1.472 20 0 AAADHN Cn1nccc1[C@@H](O)CNC(=O)CN 1574228969 1224493053 /nfs/dbraw/zinc/49/30/53/1224493053.db2.gz RKFWSOTUNUMKCC-ZETCQYMHSA-N 0 3 198.226 -1.472 20 0 AAADHN C[C@H](N)C(=O)NC[C@@H](O)c1c[nH]cn1 1574104625 1224493081 /nfs/dbraw/zinc/49/30/81/1224493081.db2.gz QYBNXDTYZYLDMF-CAHLUQPWSA-N 0 3 198.226 -1.094 20 0 AAADHN C[C@H](N)C(=O)N[C@@H]1C[C@H](O)[C@H](O)C1 1574104188 1224493147 /nfs/dbraw/zinc/49/31/47/1224493147.db2.gz HARLKSWQWJGHAL-YTLHQDLWSA-N 0 3 188.227 -1.666 20 0 AAADHN Cn1cnnc1[C@H](CO)NC(=O)CN 1574220651 1224493229 /nfs/dbraw/zinc/49/32/29/1224493229.db2.gz FHQVHRBIZFWCCI-YFKPBYRVSA-N 0 3 199.214 -2.077 20 0 AAADHN C[C@H](N)C(=O)NC[C@H](O)c1c[nH]cn1 1574104626 1224493381 /nfs/dbraw/zinc/49/33/81/1224493381.db2.gz QYBNXDTYZYLDMF-FSPLSTOPSA-N 0 3 198.226 -1.094 20 0 AAADHN C[C@@H](N)C(=O)N1CC[C@@H](O)[C@@H](O)C1 1579398375 1224494419 /nfs/dbraw/zinc/49/44/19/1224494419.db2.gz GEOLBXZPGDXSKU-QYNIQEEDSA-N 0 3 188.227 -1.712 20 0 AAADHN C[C@@H](N)C(=O)N[C@H]1C[C@H](O)[C@H](O)C1 1579399198 1224494555 /nfs/dbraw/zinc/49/45/55/1224494555.db2.gz HARLKSWQWJGHAL-GBNDHIKLSA-N 0 3 188.227 -1.666 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H]1CC[C@H]1O 1579399398 1224494599 /nfs/dbraw/zinc/49/45/99/1224494599.db2.gz NVHWCEQCCJBXHH-HSUXUTPPSA-N 0 3 158.201 -1.027 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H]1C[C@H](O)[C@H](O)C1 1579399201 1224494833 /nfs/dbraw/zinc/49/48/33/1224494833.db2.gz HARLKSWQWJGHAL-MVIOUDGNSA-N 0 3 188.227 -1.666 20 0 AAADHN C[C@@H](CO)NC(=O)[C@@H](O)CN 1579398309 1224494922 /nfs/dbraw/zinc/49/49/22/1224494922.db2.gz BKUJQUKFGUDPGG-WHFBIAKZSA-N 0 3 162.189 -2.197 20 0 AAADHN C[C@@H](O)CCNC(=O)[C@@H](O)CN 1579414924 1224495433 /nfs/dbraw/zinc/49/54/33/1224495433.db2.gz ZJQMNGFKGMAZLD-RITPCOANSA-N 0 3 176.216 -1.807 20 0 AAADHN C[C@@H](NC(=O)[C@@H](O)CN)c1ncc[nH]1 1579413231 1224495841 /nfs/dbraw/zinc/49/58/41/1224495841.db2.gz UJKBERQEZCVCQM-RITPCOANSA-N 0 3 198.226 -1.094 20 0 AAADHN NCC(=O)N[C@@H]1CC(=O)N(C2CC2)C1 83940683 527160371 /nfs/dbraw/zinc/16/03/71/527160371.db2.gz GGYOSPKNBRDKME-ZCFIWIBFSA-N 0 3 197.238 -1.175 20 0 AAADHN Nc1nc(=O)[nH]cc1N1CCNCC1 95884080 527541578 /nfs/dbraw/zinc/54/15/78/527541578.db2.gz HOMDNCTTYQYCEJ-UHFFFAOYSA-N 0 3 195.226 -1.238 20 0 AAADHN CC(C)NCC(=O)N1CCNC(=O)C1 37394724 537818054 /nfs/dbraw/zinc/81/80/54/537818054.db2.gz GHNYHUQAYTYHLT-UHFFFAOYSA-N 0 3 199.254 -1.057 20 0 AAADHN N[C@H]1CS(=O)(=O)CC[C@@H]1O 82403449 537880692 /nfs/dbraw/zinc/88/06/92/537880692.db2.gz WZSUXUYWRZVHMX-WHFBIAKZSA-N 0 3 165.214 -1.507 20 0 AAADHN N[C@@H]1CS(=O)(=O)CC[C@@H]1O 82403450 537881586 /nfs/dbraw/zinc/88/15/86/537881586.db2.gz WZSUXUYWRZVHMX-UHNVWZDZSA-N 0 3 165.214 -1.507 20 0 AAADHN N[C@H]1CS(=O)(=O)CC[C@H]1O 82403447 537881777 /nfs/dbraw/zinc/88/17/77/537881777.db2.gz WZSUXUYWRZVHMX-CRCLSJGQSA-N 0 3 165.214 -1.507 20 0 AAADHN CN(C)CCn1cc(N)c(=O)[nH]c1=O 82614626 537883900 /nfs/dbraw/zinc/88/39/00/537883900.db2.gz JDQZORWARDEBEB-UHFFFAOYSA-N 0 3 198.226 -1.320 20 0 AAADHN CCNC(=O)[C@@H](O)CN 83339454 537897529 /nfs/dbraw/zinc/89/75/29/537897529.db2.gz XUZDIDIBSKBCFM-BYPYZUCNSA-N 0 3 132.163 -1.558 20 0 AAADHN Cn1cc(CNC[C@@H](O)CO)cn1 85247344 537913963 /nfs/dbraw/zinc/91/39/63/537913963.db2.gz GTNQNCDRTSQGHI-MRVPVSSYSA-N 0 3 185.227 -1.137 20 0 AAADHN OC[C@H](O)CNCc1cnc[nH]1 85247074 537914367 /nfs/dbraw/zinc/91/43/67/537914367.db2.gz SPAZZJWGNVNUCO-SSDOTTSWSA-N 0 3 171.200 -1.148 20 0 AAADHN CN(CCO)CC(C)(CO)CO 149145618 538008079 /nfs/dbraw/zinc/00/80/79/538008079.db2.gz TTYORALHRWGRGV-UHFFFAOYSA-N 0 3 177.244 -1.099 20 0 AAADHN COC1(CN)CS(=O)(=O)C1 258522625 538287895 /nfs/dbraw/zinc/28/78/95/538287895.db2.gz MJBKGJGTYRILEU-UHFFFAOYSA-N 0 3 165.214 -1.241 20 0 AAADHN COCCN(C)CCNC(=O)CO 379405808 538402276 /nfs/dbraw/zinc/40/22/76/538402276.db2.gz UXTTXXSAQYXBQI-UHFFFAOYSA-N 0 3 190.243 -1.327 20 0 AAADHN CNC(=O)C1CN(CCC(N)=O)C1 379412371 538406327 /nfs/dbraw/zinc/40/63/27/538406327.db2.gz JZARNFBMRJJJOZ-UHFFFAOYSA-N 0 3 185.227 -1.460 20 0 AAADHN COCC(=O)N[C@@H](CO)CN(C)C 379419737 538410630 /nfs/dbraw/zinc/41/06/30/538410630.db2.gz YWIDUKZEUVYHHX-SSDOTTSWSA-N 0 3 190.243 -1.329 20 0 AAADHN COCC(=O)N[C@H](CO)CN(C)C 379419738 538410913 /nfs/dbraw/zinc/41/09/13/538410913.db2.gz YWIDUKZEUVYHHX-ZETCQYMHSA-N 0 3 190.243 -1.329 20 0 AAADHN CNC(=O)CNCCOC 20036210 541301585 /nfs/dbraw/zinc/30/15/85/541301585.db2.gz XRTPIYSRTAVSRM-UHFFFAOYSA-N 0 3 146.190 -1.032 20 0 AAADHN CC[C@H](NCCNC(C)=O)C(N)=O 61676692 756965537 /nfs/dbraw/zinc/96/55/37/756965537.db2.gz HMCVAEDGUIVBDN-ZETCQYMHSA-N 0 3 187.243 -1.024 20 0 AAADHN CC[C@@H](NCCNC(C)=O)C(N)=O 61676693 756967702 /nfs/dbraw/zinc/96/77/02/756967702.db2.gz HMCVAEDGUIVBDN-SSDOTTSWSA-N 0 3 187.243 -1.024 20 0 AAADHN O[C@H]1CN(CCn2ccnc2)C[C@H]1O 86331533 756979611 /nfs/dbraw/zinc/97/96/11/756979611.db2.gz LKXFCJOUOBJMPO-DTORHVGOSA-N 0 3 197.238 -1.080 20 0 AAADHN Cn1cncc1CNC[C@@H](O)CO 85246595 756980638 /nfs/dbraw/zinc/98/06/38/756980638.db2.gz CUQOMDRFGFHQHN-MRVPVSSYSA-N 0 3 185.227 -1.137 20 0 AAADHN CNC(=O)CCN(C)C(=O)[C@H](C)N 108263228 756987579 /nfs/dbraw/zinc/98/75/79/756987579.db2.gz MGYRLMDFSHCZJP-LURJTMIESA-N 0 3 187.243 -1.072 20 0 AAADHN CNC(=O)CNCCNC(=O)C1CC1 135046395 756990088 /nfs/dbraw/zinc/99/00/88/756990088.db2.gz VZUNOYYDJOWFSS-UHFFFAOYSA-N 0 3 199.254 -1.152 20 0 AAADHN C[C@H](NCCNC(=O)C1CC1)C(N)=O 135046477 756990192 /nfs/dbraw/zinc/99/01/92/756990192.db2.gz VXLAKJKWRZCTQI-LURJTMIESA-N 0 3 199.254 -1.024 20 0 AAADHN NC(=O)CNCCNC(=O)C1CC1 135046365 756990266 /nfs/dbraw/zinc/99/02/66/756990266.db2.gz JMQXFLSDNPZVKA-UHFFFAOYSA-N 0 3 185.227 -1.413 20 0 AAADHN C[C@@H](NCCNC(=O)C1CC1)C(N)=O 135046501 756990877 /nfs/dbraw/zinc/99/08/77/756990877.db2.gz VXLAKJKWRZCTQI-ZCFIWIBFSA-N 0 3 199.254 -1.024 20 0 AAADHN COCCNCCNS(N)(=O)=O 167540210 757017100 /nfs/dbraw/zinc/01/71/00/757017100.db2.gz VDCVYVLBXDCHGV-UHFFFAOYSA-N 0 3 197.260 -1.985 20 0 AAADHN CC(=O)NCCN[C@@H]1CCCNC1=O 221791744 757032452 /nfs/dbraw/zinc/03/24/52/757032452.db2.gz AWTZKZCXZXIVMP-MRVPVSSYSA-N 0 3 199.254 -1.009 20 0 AAADHN CC(=O)NCCN[C@H]1CCCNC1=O 221791812 757032863 /nfs/dbraw/zinc/03/28/63/757032863.db2.gz AWTZKZCXZXIVMP-QMMMGPOBSA-N 0 3 199.254 -1.009 20 0 AAADHN CCNCC(=O)N1CCNC(=O)[C@H]1C 82475941 572035105 /nfs/dbraw/zinc/03/51/05/572035105.db2.gz ODIPFFWSIJZDGN-SSDOTTSWSA-N 0 3 199.254 -1.057 20 0 AAADHN CN(C)C(=O)OCCNC(=O)CN 689073763 757343711 /nfs/dbraw/zinc/34/37/11/757343711.db2.gz OFJWZEJDKQSHDJ-UHFFFAOYSA-N 0 3 189.215 -1.241 20 0 AAADHN COC(=O)N(C)CCNC(=O)CN 689547121 757351801 /nfs/dbraw/zinc/35/18/01/757351801.db2.gz OTDLXVCBLXRVON-UHFFFAOYSA-N 0 3 189.215 -1.241 20 0 AAADHN C[NH2+]CCNC(=O)c1c[n-]nn1 70842523 572748227 /nfs/dbraw/zinc/74/82/27/572748227.db2.gz QRGORSLEWVJQBI-UHFFFAOYSA-N 0 3 169.188 -1.246 20 0 AAADHN C[NH2+]CCNC(=O)c1cnn[n-]1 70842523 572748229 /nfs/dbraw/zinc/74/82/29/572748229.db2.gz QRGORSLEWVJQBI-UHFFFAOYSA-N 0 3 169.188 -1.246 20 0 AAADHN C[NH2+]CCNC(=O)c1cn[n-]n1 70842523 572748232 /nfs/dbraw/zinc/74/82/32/572748232.db2.gz QRGORSLEWVJQBI-UHFFFAOYSA-N 0 3 169.188 -1.246 20 0 AAADHN CN1CC[C@@H](NCCC(N)=O)C1=O 70583044 572237018 /nfs/dbraw/zinc/23/70/18/572237018.db2.gz AYFGQRNIAYXWLU-ZCFIWIBFSA-N 0 3 185.227 -1.318 20 0 AAADHN CCNCC(=O)NC[C@H](O)COC 70590480 572239734 /nfs/dbraw/zinc/23/97/34/572239734.db2.gz NCPHRJVBOAEBMH-ZETCQYMHSA-N 0 3 190.243 -1.281 20 0 AAADHN CNCC(=O)N1CC[C@@H](NC(C)=O)C1 83944993 572460931 /nfs/dbraw/zinc/46/09/31/572460931.db2.gz NCRLIZWGUAXUGC-MRVPVSSYSA-N 0 3 199.254 -1.057 20 0 AAADHN CC[C@H](O)CN[C@@H](CO)C(=O)NC 1118179543 757653216 /nfs/dbraw/zinc/65/32/16/757653216.db2.gz XUSVZFZCXKKKCC-BQBZGAKWSA-N 0 3 190.243 -1.546 20 0 AAADHN CC[C@H](O)CNCC(=O)NCCO 1118179219 757654176 /nfs/dbraw/zinc/65/41/76/757654176.db2.gz NSBYZHUHSAVKAE-ZETCQYMHSA-N 0 3 190.243 -1.545 20 0 AAADHN CC[C@H](O)CN[C@H](CO)C(=O)NC 1118179544 757655524 /nfs/dbraw/zinc/65/55/24/757655524.db2.gz XUSVZFZCXKKKCC-NKWVEPMBSA-N 0 3 190.243 -1.546 20 0 AAADHN CC[C@@H](O)CN[C@H](CO)C(=O)NC 1118179545 757659267 /nfs/dbraw/zinc/65/92/67/757659267.db2.gz XUSVZFZCXKKKCC-RNFRBKRXSA-N 0 3 190.243 -1.546 20 0 AAADHN CC[C@@H](O)CN[C@@H](CO)C(=O)NC 1118179546 757661673 /nfs/dbraw/zinc/66/16/73/757661673.db2.gz XUSVZFZCXKKKCC-RQJHMYQMSA-N 0 3 190.243 -1.546 20 0 AAADHN O=C(NCc1cnc[nH]1)C1(O)CNC1 1118506234 757689583 /nfs/dbraw/zinc/68/95/83/757689583.db2.gz MDUXXSSCLSQLBV-UHFFFAOYSA-N 0 3 196.210 -1.640 20 0 AAADHN NC(=O)C1(NCCc2cn[nH]n2)CC1 1118559285 757701145 /nfs/dbraw/zinc/70/11/45/757701145.db2.gz WXMYRALNJMQTSB-UHFFFAOYSA-N 0 3 195.226 -1.045 20 0 AAADHN C[C@@H](CNC(=O)C(N)=O)N(C)C 1119036044 757736230 /nfs/dbraw/zinc/73/62/30/757736230.db2.gz JDVMWKZJSNSVAT-YFKPBYRVSA-N 0 3 173.216 -1.462 20 0 AAADHN C[C@H](CNC(=O)C(N)=O)N(C)C 1119036043 757736588 /nfs/dbraw/zinc/73/65/88/757736588.db2.gz JDVMWKZJSNSVAT-RXMQYKEDSA-N 0 3 173.216 -1.462 20 0 AAADHN COC(=O)[C@@H](F)CNC(=O)[C@H](C)N 1119328516 757759911 /nfs/dbraw/zinc/75/99/11/757759911.db2.gz XEGJBELOPXUQEG-WHFBIAKZSA-N 0 3 192.190 -1.039 20 0 AAADHN COC(=O)[C@@H]1C[C@@H]1CNC(=O)CN 1119326664 757760945 /nfs/dbraw/zinc/76/09/45/757760945.db2.gz AOTTWFLNBZVASD-PHDIDXHHSA-N 0 3 186.211 -1.130 20 0 AAADHN OC[C@@H](O)CN1C[C@@H](O)C[C@H]1CO 1119739754 757803235 /nfs/dbraw/zinc/80/32/35/757803235.db2.gz CADPQIKDXRERMA-FXQIFTODSA-N 0 3 191.227 -2.233 20 0 AAADHN C[C@@H](O)[C@@H](O)CNC(CO)CO 1119868892 757803947 /nfs/dbraw/zinc/80/39/47/757803947.db2.gz NSDNIJPJCSCCFN-VDTYLAMSSA-N 0 3 179.216 -2.329 20 0 AAADHN OC[C@@H](O)CN1CC[C@H]1CO 1119883527 757804204 /nfs/dbraw/zinc/80/42/04/757804204.db2.gz WVWWXLPVFDMQCP-BQBZGAKWSA-N 0 3 161.201 -1.594 20 0 AAADHN C[C@@H](O)[C@H](O)CNC(CO)CO 1119868891 757804270 /nfs/dbraw/zinc/80/42/70/757804270.db2.gz NSDNIJPJCSCCFN-IYSWYEEDSA-N 0 3 179.216 -2.329 20 0 AAADHN C[C@H](O)[C@H](O)CNC(CO)CO 1119868889 757804732 /nfs/dbraw/zinc/80/47/32/757804732.db2.gz NSDNIJPJCSCCFN-CAHLUQPWSA-N 0 3 179.216 -2.329 20 0 AAADHN C[C@H](O)[C@@H](O)CNC(CO)CO 1119868890 757804795 /nfs/dbraw/zinc/80/47/95/757804795.db2.gz NSDNIJPJCSCCFN-FSPLSTOPSA-N 0 3 179.216 -2.329 20 0 AAADHN OC[C@@H](O)CN1CC[C@@H]1CO 1119883532 757804884 /nfs/dbraw/zinc/80/48/84/757804884.db2.gz WVWWXLPVFDMQCP-RQJHMYQMSA-N 0 3 161.201 -1.594 20 0 AAADHN CO[C@@H]1COC[C@H]1NCCC(N)=O 1120514804 757810338 /nfs/dbraw/zinc/81/03/38/757810338.db2.gz DRBOBPCXPDJSMO-RNFRBKRXSA-N 0 3 188.227 -1.135 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H]1COC(=O)C1 1122138739 757832583 /nfs/dbraw/zinc/83/25/83/757832583.db2.gz MRSIPCRAICVOKO-UHNVWZDZSA-N 0 3 172.184 -1.235 20 0 AAADHN NCC(=O)N1CCN2CCOC[C@@H]2C1 1122139806 757830243 /nfs/dbraw/zinc/83/02/43/757830243.db2.gz WZQKOAVFJJAQHJ-QMMMGPOBSA-N 0 3 199.254 -1.512 20 0 AAADHN NCC(=O)N1CCN2CCOC[C@H]2C1 1122139805 757830938 /nfs/dbraw/zinc/83/09/38/757830938.db2.gz WZQKOAVFJJAQHJ-MRVPVSSYSA-N 0 3 199.254 -1.512 20 0 AAADHN NC(=O)CNCCNC(=O)C1CCC1 1122457682 757836224 /nfs/dbraw/zinc/83/62/24/757836224.db2.gz YMQINWAJQRZYIY-UHFFFAOYSA-N 0 3 199.254 -1.022 20 0 AAADHN CC(=O)NCCNCC(=O)N1CCC1 1122372424 757836541 /nfs/dbraw/zinc/83/65/41/757836541.db2.gz IFVDUHMAPQNPOC-UHFFFAOYSA-N 0 3 199.254 -1.056 20 0 AAADHN NC(=O)CNCCNC(=O)C(F)F 1122399482 757836701 /nfs/dbraw/zinc/83/67/01/757836701.db2.gz GQRVTEMMFUOEBK-UHFFFAOYSA-N 0 3 195.169 -1.557 20 0 AAADHN COCC(=O)NCCNCC(N)=O 1122316664 757837855 /nfs/dbraw/zinc/83/78/55/757837855.db2.gz LWDZGDRTVUYZIC-UHFFFAOYSA-N 0 3 189.215 -2.176 20 0 AAADHN NC(=O)CNCCNC(=O)CC1CC1 1122538268 757839694 /nfs/dbraw/zinc/83/96/94/757839694.db2.gz FAMAGJALWFEYTO-UHFFFAOYSA-N 0 3 199.254 -1.022 20 0 AAADHN C[C@@H]1C[C@@H]1C(=O)NCCNCC(N)=O 1122965421 757844559 /nfs/dbraw/zinc/84/45/59/757844559.db2.gz IJVABQGCRTXIPP-RQJHMYQMSA-N 0 3 199.254 -1.167 20 0 AAADHN C[C@H]1C[C@H]1C(=O)NCCNCC(N)=O 1122965419 757844663 /nfs/dbraw/zinc/84/46/63/757844663.db2.gz IJVABQGCRTXIPP-NKWVEPMBSA-N 0 3 199.254 -1.167 20 0 AAADHN C[C@@H]1C[C@H]1C(=O)NCCNCC(N)=O 1122965420 757845309 /nfs/dbraw/zinc/84/53/09/757845309.db2.gz IJVABQGCRTXIPP-RNFRBKRXSA-N 0 3 199.254 -1.167 20 0 AAADHN C[C@H]1C[C@@H]1C(=O)NCCNCC(N)=O 1122965418 757845416 /nfs/dbraw/zinc/84/54/16/757845416.db2.gz IJVABQGCRTXIPP-BQBZGAKWSA-N 0 3 199.254 -1.167 20 0 AAADHN NC(=O)CC(=O)NCCNCCF 1125085059 757864064 /nfs/dbraw/zinc/86/40/64/757864064.db2.gz PZDFQINYDVQRIQ-UHFFFAOYSA-N 0 3 191.206 -1.463 20 0 AAADHN C[C@H]([NH3+])CNC(=O)c1c[n-]nn1 82584195 573117757 /nfs/dbraw/zinc/11/77/57/573117757.db2.gz JDDXMEALAZNQAH-BYPYZUCNSA-N 0 3 169.188 -1.118 20 0 AAADHN C[C@H]([NH3+])CNC(=O)c1cnn[n-]1 82584195 573117762 /nfs/dbraw/zinc/11/77/62/573117762.db2.gz JDDXMEALAZNQAH-BYPYZUCNSA-N 0 3 169.188 -1.118 20 0 AAADHN C[C@H]([NH3+])CNC(=O)c1cn[n-]n1 82584195 573117766 /nfs/dbraw/zinc/11/77/66/573117766.db2.gz JDDXMEALAZNQAH-BYPYZUCNSA-N 0 3 169.188 -1.118 20 0 AAADHN C[C@@H](CN(C)C)NC(=O)C(N)=O 1142934722 758060944 /nfs/dbraw/zinc/06/09/44/758060944.db2.gz ZBNINSLNGHEMAJ-YFKPBYRVSA-N 0 3 173.216 -1.462 20 0 AAADHN C[C@H](OC1CNC1)C(=O)NC(N)=O 235545517 573227112 /nfs/dbraw/zinc/22/71/12/573227112.db2.gz RWHODMNSBKXGEI-BYPYZUCNSA-N 0 3 187.199 -1.442 20 0 AAADHN OCCN(C[C@H](O)CO)C1CC1 133700476 573423209 /nfs/dbraw/zinc/42/32/09/573423209.db2.gz CANIMGDIGYZLHM-QMMMGPOBSA-N 0 3 175.228 -1.204 20 0 AAADHN N[C@H](CO)C(=O)N1CCNCC1 139695902 571953486 /nfs/dbraw/zinc/95/34/86/571953486.db2.gz RTSSNYQNZYCCCW-ZCFIWIBFSA-N 0 3 173.216 -2.262 20 0 AAADHN CNC(=O)[C@H](C)NC(=O)C(C)(C)N 42572877 572036572 /nfs/dbraw/zinc/03/65/72/572036572.db2.gz JNFGCIYVFUDNAA-YFKPBYRVSA-N 0 3 187.243 -1.026 20 0 AAADHN COC[C@@H](O)CNC(=O)C(C)(C)N 70590588 572240052 /nfs/dbraw/zinc/24/00/52/572240052.db2.gz UZRQLYGWJZFWLQ-LURJTMIESA-N 0 3 190.243 -1.153 20 0 AAADHN COC[C@@H](O)CN[C@@H]1COC[C@@H]1O 70590211 572240057 /nfs/dbraw/zinc/24/00/57/572240057.db2.gz AQWHPCIAPKCXPM-RNJXMRFFSA-N 0 3 191.227 -1.657 20 0 AAADHN C[C@H](N)C(=O)NC/C=C\CO 717479033 573549383 /nfs/dbraw/zinc/54/93/83/573549383.db2.gz DKUVLXFFSRENSZ-GFNSNHMOSA-N 0 3 158.201 -1.002 20 0 AAADHN C[C@@H](N)C(=O)NC/C=C/CO 717479046 573549418 /nfs/dbraw/zinc/54/94/18/573549418.db2.gz DKUVLXFFSRENSZ-YRFDSLTASA-N 0 3 158.201 -1.002 20 0 AAADHN NCC(=O)NC[C@@H](O)CO 78724796 573593910 /nfs/dbraw/zinc/59/39/10/573593910.db2.gz IPOPUEQAIAXLPU-SCSAIBSYSA-N 0 3 148.162 -2.586 20 0 AAADHN CNC(=O)CNC(=O)C1(N)CCC1 88050267 573058234 /nfs/dbraw/zinc/05/82/34/573058234.db2.gz ARDRRSHYYSNTDY-UHFFFAOYSA-N 0 3 185.227 -1.270 20 0 AAADHN C[C@@H]([NH3+])CNC(=O)c1c[n-]nn1 82584196 573114966 /nfs/dbraw/zinc/11/49/66/573114966.db2.gz JDDXMEALAZNQAH-SCSAIBSYSA-N 0 3 169.188 -1.118 20 0 AAADHN C[C@@H]([NH3+])CNC(=O)c1cnn[n-]1 82584196 573114970 /nfs/dbraw/zinc/11/49/70/573114970.db2.gz JDDXMEALAZNQAH-SCSAIBSYSA-N 0 3 169.188 -1.118 20 0 AAADHN C[C@@H]([NH3+])CNC(=O)c1cn[n-]n1 82584196 573114974 /nfs/dbraw/zinc/11/49/74/573114974.db2.gz JDDXMEALAZNQAH-SCSAIBSYSA-N 0 3 169.188 -1.118 20 0 AAADHN CN1CCC[C@@H](CNC(=O)C(N)=O)C1 258789558 573575106 /nfs/dbraw/zinc/57/51/06/573575106.db2.gz PXMDJPIURPKQRF-ZETCQYMHSA-N 0 3 199.254 -1.070 20 0 AAADHN CN[C@@H](C)C(=O)N1CCCNC(=O)C1 83748091 573616838 /nfs/dbraw/zinc/61/68/38/573616838.db2.gz SVOVNXYXLGIJDH-ZETCQYMHSA-N 0 3 199.254 -1.057 20 0 AAADHN CN(CCO)C[C@H](O)CO 96465053 573628175 /nfs/dbraw/zinc/62/81/75/573628175.db2.gz OMAZOQJFCULQBG-LURJTMIESA-N 0 3 149.190 -1.736 20 0 AAADHN Cn1nnnc1[N-]C(=O)[C@H]1CCC[NH2+]1 238555321 573883856 /nfs/dbraw/zinc/88/38/56/573883856.db2.gz MCIFYVRCAUUWEB-RXMQYKEDSA-N 0 3 196.214 -1.099 20 0 AAADHN CCNCC(=O)NCC(=O)NC 44291125 573895554 /nfs/dbraw/zinc/89/55/54/573895554.db2.gz KJKPPQVIYKXBIU-UHFFFAOYSA-N 0 3 173.216 -1.542 20 0 AAADHN CCNCC(=O)NCC(=O)NC1CC1 44647142 573919120 /nfs/dbraw/zinc/91/91/20/573919120.db2.gz WJMKGDHALHVZCF-UHFFFAOYSA-N 0 3 199.254 -1.009 20 0 AAADHN CCNCC(=O)NCCCC(N)=O 44649426 573924117 /nfs/dbraw/zinc/92/41/17/573924117.db2.gz JMXVSHQBELCPAU-UHFFFAOYSA-N 0 3 187.243 -1.022 20 0 AAADHN CNC(=O)CCNC(=O)[C@H](C)N 45007404 573936620 /nfs/dbraw/zinc/93/66/20/573936620.db2.gz FIFAWOIVQNJXDY-YFKPBYRVSA-N 0 3 173.216 -1.414 20 0 AAADHN CNCC(=O)NCCC(=O)NC 45007516 573937073 /nfs/dbraw/zinc/93/70/73/573937073.db2.gz FGLUEKCKIZWDTP-UHFFFAOYSA-N 0 3 173.216 -1.542 20 0 AAADHN CC[C@@H](N)C(=O)NCCC(=O)NC 45007551 573937192 /nfs/dbraw/zinc/93/71/92/573937192.db2.gz LCCYPEGUANMQSW-ZCFIWIBFSA-N 0 3 187.243 -1.024 20 0 AAADHN CCNCC(=O)NCCC(=O)NC 45007646 573938808 /nfs/dbraw/zinc/93/88/08/573938808.db2.gz HXCLEGQSFOCRPA-UHFFFAOYSA-N 0 3 187.243 -1.152 20 0 AAADHN CNC(=O)CNC(=O)[C@@H](N)CC1CC1 308467382 573939728 /nfs/dbraw/zinc/93/97/28/573939728.db2.gz IHPAUNVJGKJRTA-ZETCQYMHSA-N 0 3 199.254 -1.024 20 0 AAADHN C[C@H](C(=O)NCCN)S(C)(=O)=O 128059795 574016648 /nfs/dbraw/zinc/01/66/48/574016648.db2.gz QGSBPBFPOLNVIU-RXMQYKEDSA-N 0 3 194.256 -1.506 20 0 AAADHN NC(=O)c1nccnc1NC1CNC1 85256823 574022374 /nfs/dbraw/zinc/02/23/74/574022374.db2.gz MHKFUTSJMXYZJP-UHFFFAOYSA-N 0 3 193.210 -1.041 20 0 AAADHN CNC(=O)CN[C@@H]1CCN(C(C)=O)C1 1169500340 760967430 /nfs/dbraw/zinc/96/74/30/760967430.db2.gz HECPJHQSBJJNKY-MRVPVSSYSA-N 0 3 199.254 -1.057 20 0 AAADHN CNC(=O)CN[C@H]1CCN(C(C)=O)C1 1169500341 760976138 /nfs/dbraw/zinc/97/61/38/760976138.db2.gz HECPJHQSBJJNKY-QMMMGPOBSA-N 0 3 199.254 -1.057 20 0 AAADHN OC[C@@H](O)CN1C[C@H](O)[C@@H](CO)C1 1171009128 761082014 /nfs/dbraw/zinc/08/20/14/761082014.db2.gz VQEPDXJJGPFHPZ-CSMHCCOUSA-N 0 3 191.227 -2.375 20 0 AAADHN OC[C@@H](O)CN1C[C@@H](CO)[C@@H](O)C1 1171009131 761082191 /nfs/dbraw/zinc/08/21/91/761082191.db2.gz VQEPDXJJGPFHPZ-FXQIFTODSA-N 0 3 191.227 -2.375 20 0 AAADHN OC[C@@H](O)CN1C[C@@H](O)[C@@H](CO)C1 1171009135 761082264 /nfs/dbraw/zinc/08/22/64/761082264.db2.gz VQEPDXJJGPFHPZ-GJMOJQLCSA-N 0 3 191.227 -2.375 20 0 AAADHN OC[C@@H](O)CN1C[C@@H](O)[C@H](CO)C1 1171009113 761082603 /nfs/dbraw/zinc/08/26/03/761082603.db2.gz VQEPDXJJGPFHPZ-BIIVOSGPSA-N 0 3 191.227 -2.375 20 0 AAADHN Cn1nnnc1NC(=O)C1(N)CC1 1218495346 763960093 /nfs/dbraw/zinc/96/00/93/763960093.db2.gz CFJSAIPDHGAUCK-UHFFFAOYSA-N 0 3 182.187 -1.360 20 0 AAADHN NCCS(=O)(=O)N[C@H]1C[C@@H](O)C1 1238395841 764726026 /nfs/dbraw/zinc/72/60/26/764726026.db2.gz DWCPWLNSHOOQEX-OLQVQODUSA-N 0 3 194.256 -1.612 20 0 AAADHN OC1[C@@H](O)CNC[C@@H]1O 6613627 560206237 /nfs/dbraw/zinc/20/62/37/560206237.db2.gz RMCNETIHECSPMZ-IMJSIDKUSA-N 0 3 133.147 -2.328 20 0 in-vitro,metabolite AAADHN OCC(CO)NC[C@H](O)CO 38865055 1169084191 /nfs/dbraw/zinc/08/41/91/1169084191.db2.gz MROGWRVCGPOHQI-LURJTMIESA-N 0 3 165.189 -2.718 20 0 AAADHN Cc1nnc(CNC(=O)CN)[nH]1 82274945 1169108729 /nfs/dbraw/zinc/10/87/29/1169108729.db2.gz BYZADCXRYDUHOY-UHFFFAOYSA-N 0 3 169.188 -1.312 20 0 AAADHN C[NH2+]CC(=O)NCc1nnc(C)[n-]1 82276130 1169110142 /nfs/dbraw/zinc/11/01/42/1169110142.db2.gz OZOYRBVHAFOBQC-UHFFFAOYSA-N 0 3 183.215 -1.051 20 0 AAADHN COC(=O)CCNC(=O)[C@@H](O)CN 83341515 1169114007 /nfs/dbraw/zinc/11/40/07/1169114007.db2.gz IVRGDBRDSIXXSX-YFKPBYRVSA-N 0 3 190.199 -2.015 20 0 AAADHN COC(=O)CNC(=O)[C@@H](O)CN 83340243 1169114306 /nfs/dbraw/zinc/11/43/06/1169114306.db2.gz LWGVWMBWNFXNCO-BYPYZUCNSA-N 0 3 176.172 -2.405 20 0 AAADHN NC[C@H](O)C(=O)NCc1ncc[nH]1 83340892 1169114478 /nfs/dbraw/zinc/11/44/78/1169114478.db2.gz WWAXEKINBLOEKC-YFKPBYRVSA-N 0 3 184.199 -1.655 20 0 AAADHN CCOC(=O)CNC(=O)[C@@H](O)CN 83341516 1169114587 /nfs/dbraw/zinc/11/45/87/1169114587.db2.gz ZXOXPHYTBGEHHV-YFKPBYRVSA-N 0 3 190.199 -2.015 20 0 AAADHN CNC(=O)NCCNC(=O)[C@H](C)N 83930025 1169115070 /nfs/dbraw/zinc/11/50/70/1169115070.db2.gz QZPZBSBPPCJPCV-YFKPBYRVSA-N 0 3 188.231 -1.621 20 0 AAADHN CNC(=O)[C@H]1CCCN(C(=O)CN)C1 83930689 1169116470 /nfs/dbraw/zinc/11/64/70/1169116470.db2.gz BWBBGQLRFMNAJY-ZETCQYMHSA-N 0 3 199.254 -1.070 20 0 AAADHN CCn1nncc1CNC(=O)CN 83957268 1169117622 /nfs/dbraw/zinc/11/76/22/1169117622.db2.gz KABSEDRVXBHVRN-UHFFFAOYSA-N 0 3 183.215 -1.127 20 0 AAADHN NCC(=O)N1CCN2C(=O)NC[C@H]2C1 85808289 1169118696 /nfs/dbraw/zinc/11/86/96/1169118696.db2.gz IALKMCTZMVRKDB-LURJTMIESA-N 0 3 198.226 -1.819 20 0 AAADHN Cn1cncc1CNC[C@H](O)CO 85246592 1169119854 /nfs/dbraw/zinc/11/98/54/1169119854.db2.gz CUQOMDRFGFHQHN-QMMMGPOBSA-N 0 3 185.227 -1.137 20 0 AAADHN OC[C@@H](O)CNCc1cnc[nH]1 85247072 1169120410 /nfs/dbraw/zinc/12/04/10/1169120410.db2.gz SPAZZJWGNVNUCO-ZETCQYMHSA-N 0 3 171.200 -1.148 20 0 AAADHN NCC(=O)N1CCN2C(=O)NC[C@@H]2C1 85808292 1169120996 /nfs/dbraw/zinc/12/09/96/1169120996.db2.gz IALKMCTZMVRKDB-ZCFIWIBFSA-N 0 3 198.226 -1.819 20 0 AAADHN C[C@H](O)CN1CCN(C)C[C@@H]1CO 107133496 1169141270 /nfs/dbraw/zinc/14/12/70/1169141270.db2.gz JRNYUYJMWSJSHR-DTWKUNHWSA-N 0 3 188.271 -1.025 20 0 AAADHN C[C@@H](O)CN1CCN(C)C[C@@H]1CO 107133499 1169141776 /nfs/dbraw/zinc/14/17/76/1169141776.db2.gz JRNYUYJMWSJSHR-RKDXNWHRSA-N 0 3 188.271 -1.025 20 0 AAADHN CNC(=O)CCCNC(=O)[C@@H](C)N 108261993 1169143122 /nfs/dbraw/zinc/14/31/22/1169143122.db2.gz KBQMGTHQMXQWDK-ZCFIWIBFSA-N 0 3 187.243 -1.024 20 0 AAADHN CNC(=O)CCCNC(=O)[C@H](C)N 108261990 1169144397 /nfs/dbraw/zinc/14/43/97/1169144397.db2.gz KBQMGTHQMXQWDK-LURJTMIESA-N 0 3 187.243 -1.024 20 0 AAADHN CNC(=O)CCCNC(=O)CN 108261986 1169144505 /nfs/dbraw/zinc/14/45/05/1169144505.db2.gz YCABFBJLMLOCQR-UHFFFAOYSA-N 0 3 173.216 -1.413 20 0 AAADHN CNC(=O)CCN(C)C(=O)[C@@H](C)N 108263230 1169144565 /nfs/dbraw/zinc/14/45/65/1169144565.db2.gz MGYRLMDFSHCZJP-ZCFIWIBFSA-N 0 3 187.243 -1.072 20 0 AAADHN CNC(=O)CCN(C)C(=O)CN 108263226 1169144587 /nfs/dbraw/zinc/14/45/87/1169144587.db2.gz PBDLIBIDWRNLJY-UHFFFAOYSA-N 0 3 173.216 -1.460 20 0 AAADHN C[C@@H](CCO)NC(=O)CN 133224549 1169185523 /nfs/dbraw/zinc/18/55/23/1169185523.db2.gz XIFBZOCBQGEAPJ-YFKPBYRVSA-N 0 3 146.190 -1.168 20 0 AAADHN C[C@H](CCO)NC(=O)CN 133224742 1169186625 /nfs/dbraw/zinc/18/66/25/1169186625.db2.gz XIFBZOCBQGEAPJ-RXMQYKEDSA-N 0 3 146.190 -1.168 20 0 AAADHN COCCN(CCO)C[C@H](O)CO 163793807 673965977 /nfs/dbraw/zinc/96/59/77/673965977.db2.gz RYGIMGFDVNAHKW-QMMMGPOBSA-N 0 3 193.243 -1.720 20 0 AAADHN OC[C@@H](O)CN1C[C@H](O)[C@H](O)C1 133735402 1169188327 /nfs/dbraw/zinc/18/83/27/1169188327.db2.gz WQAYOJALDYCLPD-LYFYHCNISA-N 0 3 177.200 -2.623 20 0 AAADHN NCC(=O)NCCNC(=O)C1CC1 135076047 1169190438 /nfs/dbraw/zinc/19/04/38/1169190438.db2.gz SJGVKLIWRIAWNI-UHFFFAOYSA-N 0 3 185.227 -1.413 20 0 AAADHN C[C@H](N)C(=O)NCCNC(=O)C1CC1 135075970 1169191262 /nfs/dbraw/zinc/19/12/62/1169191262.db2.gz CWEHFRORBKSNIR-LURJTMIESA-N 0 3 199.254 -1.024 20 0 AAADHN C[C@@H](N)C(=O)NCCNC(=O)C1CC1 135076070 1169192149 /nfs/dbraw/zinc/19/21/49/1169192149.db2.gz CWEHFRORBKSNIR-ZCFIWIBFSA-N 0 3 199.254 -1.024 20 0 AAADHN CN1CCN(CCCO)[C@@H](CO)C1 139937051 1169200837 /nfs/dbraw/zinc/20/08/37/1169200837.db2.gz FMFFWABXEJWNMV-SECBINFHSA-N 0 3 188.271 -1.023 20 0 AAADHN NCC(=O)N[C@@H]1COC(=O)C1 141919006 1169207643 /nfs/dbraw/zinc/20/76/43/1169207643.db2.gz OCWSTWIQPRPYHL-BYPYZUCNSA-N 0 3 158.157 -1.623 20 0 AAADHN CN(CCO)CCNC(=O)CCO 145189586 1169224920 /nfs/dbraw/zinc/22/49/20/1169224920.db2.gz LERXPFUQFKBDFJ-UHFFFAOYSA-N 0 3 190.243 -1.591 20 0 AAADHN NCC(=O)N[C@H](CO)Cc1c[nH]cn1 149256017 1169247510 /nfs/dbraw/zinc/24/75/10/1169247510.db2.gz ABAINHYUUYFNDE-ZETCQYMHSA-N 0 3 198.226 -1.612 20 0 AAADHN C[C@@H](C[NH3+])C(=O)[N-]OCC(N)=O 157248121 1169258624 /nfs/dbraw/zinc/25/86/24/1169258624.db2.gz ZAAIWIYNKTUTLV-BYPYZUCNSA-N 0 3 175.188 -1.886 20 0 AAADHN C[C@H](C[NH3+])C(=O)[N-]OCC(N)=O 157248273 1169259241 /nfs/dbraw/zinc/25/92/41/1169259241.db2.gz ZAAIWIYNKTUTLV-SCSAIBSYSA-N 0 3 175.188 -1.886 20 0 AAADHN CN(CCO)CCNC(=O)CO 167662733 1169285766 /nfs/dbraw/zinc/28/57/66/1169285766.db2.gz KZXPXTHEQMLXMI-UHFFFAOYSA-N 0 3 176.216 -1.981 20 0 AAADHN NS(=O)(=O)NC[C@H]1CNCCO1 167411247 1169287023 /nfs/dbraw/zinc/28/70/23/1169287023.db2.gz LOKZCMHEIYGVGJ-RXMQYKEDSA-N 0 3 195.244 -2.232 20 0 AAADHN NS(=O)(=O)NC[C@@H]1CNCCO1 167411154 1169287518 /nfs/dbraw/zinc/28/75/18/1169287518.db2.gz LOKZCMHEIYGVGJ-YFKPBYRVSA-N 0 3 195.244 -2.232 20 0 AAADHN C[C@H]1CN(CCO)CCN1CCO 197944504 1169296830 /nfs/dbraw/zinc/29/68/30/1169296830.db2.gz GGXHETMCIVYDRY-VIFPVBQESA-N 0 3 188.271 -1.023 20 0 AAADHN C[C@@H]1CN(CCO)CCN1CCO 197944499 1169297961 /nfs/dbraw/zinc/29/79/61/1169297961.db2.gz GGXHETMCIVYDRY-SECBINFHSA-N 0 3 188.271 -1.023 20 0 AAADHN CC(=O)N1C[C@@H](C)[C@@H](NCC(N)=O)C1 1054300437 674081954 /nfs/dbraw/zinc/08/19/54/674081954.db2.gz FEGSTIFTKUYFIP-SVRRBLITSA-N 0 3 199.254 -1.072 20 0 AAADHN CC(=O)N1C[C@H](C)[C@@H](NCC(N)=O)C1 1054300438 674081980 /nfs/dbraw/zinc/08/19/80/674081980.db2.gz FEGSTIFTKUYFIP-XPUUQOCRSA-N 0 3 199.254 -1.072 20 0 AAADHN CC(=O)N1C[C@@H](NCC(N)=O)[C@H](C)C1 1054300435 674082006 /nfs/dbraw/zinc/08/20/06/674082006.db2.gz FEGSTIFTKUYFIP-HTRCEHHLSA-N 0 3 199.254 -1.072 20 0 AAADHN CC(=O)N1C[C@H](C)[C@H](NCC(N)=O)C1 1054300436 674082038 /nfs/dbraw/zinc/08/20/38/674082038.db2.gz FEGSTIFTKUYFIP-POYBYMJQSA-N 0 3 199.254 -1.072 20 0 AAADHN CON(C)C(=O)[C@@H]1CNCCN1C 201917045 1169304985 /nfs/dbraw/zinc/30/49/85/1169304985.db2.gz DLJOGOXXANMOMR-ZETCQYMHSA-N 0 3 187.243 -1.090 20 0 AAADHN CON(C)C(=O)[C@H]1CNCCN1C 201917012 1169308275 /nfs/dbraw/zinc/30/82/75/1169308275.db2.gz DLJOGOXXANMOMR-SSDOTTSWSA-N 0 3 187.243 -1.090 20 0 AAADHN NCC(=O)N1C[C@@H](O)[C@H](CO)C1 209168238 1169321901 /nfs/dbraw/zinc/32/19/01/1169321901.db2.gz SNRYPYCXYAAFPR-NTSWFWBYSA-N 0 3 174.200 -2.243 20 0 AAADHN NCC(=O)N1C[C@@H](O)[C@@H](CO)C1 209168208 1169324021 /nfs/dbraw/zinc/32/40/21/1169324021.db2.gz SNRYPYCXYAAFPR-PHDIDXHHSA-N 0 3 174.200 -2.243 20 0 AAADHN NCC(=O)N1C[C@H](O)[C@@H](CO)C1 209168266 1169324133 /nfs/dbraw/zinc/32/41/33/1169324133.db2.gz SNRYPYCXYAAFPR-RITPCOANSA-N 0 3 174.200 -2.243 20 0 AAADHN CC(=O)N1CC[C@@H](NCC(N)=O)C1 212051533 1169330596 /nfs/dbraw/zinc/33/05/96/1169330596.db2.gz NRKDLAHMYCMHQB-SSDOTTSWSA-N 0 3 185.227 -1.318 20 0 AAADHN CC(=O)N1CC[C@H](NCC(N)=O)C1 212051450 1169330902 /nfs/dbraw/zinc/33/09/02/1169330902.db2.gz NRKDLAHMYCMHQB-ZETCQYMHSA-N 0 3 185.227 -1.318 20 0 AAADHN CN1CCN(CCCO)[C@H](CO)C1 223541713 1169363071 /nfs/dbraw/zinc/36/30/71/1169363071.db2.gz FMFFWABXEJWNMV-VIFPVBQESA-N 0 3 188.271 -1.023 20 0 AAADHN CNC(=O)[C@H](C)CN(C)C(=O)CN 225550729 1169367745 /nfs/dbraw/zinc/36/77/45/1169367745.db2.gz QUEVKCXPTBSIJY-ZCFIWIBFSA-N 0 3 187.243 -1.214 20 0 AAADHN CC(C)(CNC(=O)CN)C(N)=O 225386191 1169367837 /nfs/dbraw/zinc/36/78/37/1169367837.db2.gz FPYPDPIUEVFCKZ-UHFFFAOYSA-N 0 3 173.216 -1.427 20 0 AAADHN CNC(=O)[C@@H](C)CN(C)C(=O)CN 225550706 1169369469 /nfs/dbraw/zinc/36/94/69/1169369469.db2.gz QUEVKCXPTBSIJY-LURJTMIESA-N 0 3 187.243 -1.214 20 0 AAADHN C[C@@H](N)C(=O)NCC(C)(C)C(N)=O 225386449 1169369647 /nfs/dbraw/zinc/36/96/47/1169369647.db2.gz BNGRGMDSKJGLRB-RXMQYKEDSA-N 0 3 187.243 -1.039 20 0 AAADHN C[C@H](N)C(=O)NCC(C)(C)C(N)=O 225386034 1169370946 /nfs/dbraw/zinc/37/09/46/1169370946.db2.gz BNGRGMDSKJGLRB-YFKPBYRVSA-N 0 3 187.243 -1.039 20 0 AAADHN CO[C@@H](CN)C(=O)NCCC(N)=O 227349902 1169378837 /nfs/dbraw/zinc/37/88/37/1169378837.db2.gz HLQGCHGNNJKNHF-YFKPBYRVSA-N 0 3 189.215 -2.048 20 0 AAADHN CO[C@@H](CN)C(=O)NCC(N)=O 227341887 1169378667 /nfs/dbraw/zinc/37/86/67/1169378667.db2.gz QMDJIAUEEJGPBV-BYPYZUCNSA-N 0 3 175.188 -2.438 20 0 AAADHN COCCNC(=O)[C@H](CN)OC 227341634 1169378747 /nfs/dbraw/zinc/37/87/47/1169378747.db2.gz QWMGYWNOJDFIQG-LURJTMIESA-N 0 3 176.216 -1.277 20 0 AAADHN CO[C@@H](CN)C(=O)N[C@H](C)C(N)=O 227349833 1169378895 /nfs/dbraw/zinc/37/88/95/1169378895.db2.gz XEHQCHYLHLMTNG-UHNVWZDZSA-N 0 3 189.215 -2.050 20 0 AAADHN CO[C@@H](CN)C(=O)NCCCO 227347796 1169379046 /nfs/dbraw/zinc/37/90/46/1169379046.db2.gz BWBZERKOZACRBW-LURJTMIESA-N 0 3 176.216 -1.541 20 0 AAADHN CO[C@@H](CN)C(=O)N[C@@H](C)C(N)=O 227349819 1169379229 /nfs/dbraw/zinc/37/92/29/1169379229.db2.gz XEHQCHYLHLMTNG-WHFBIAKZSA-N 0 3 189.215 -2.050 20 0 AAADHN CO[C@@H](CN)C(=O)N(C)CC(N)=O 227348453 1169379393 /nfs/dbraw/zinc/37/93/93/1169379393.db2.gz YRIMRZRQGFHQJI-YFKPBYRVSA-N 0 3 189.215 -2.096 20 0 AAADHN CNC(=O)CNC(=O)[C@H](CN)OC 227348265 1169379756 /nfs/dbraw/zinc/37/97/56/1169379756.db2.gz FHAJHHHFAFUGEV-YFKPBYRVSA-N 0 3 189.215 -2.178 20 0 AAADHN CNC(=O)[C@@]1(C)CCN(CC(N)=O)C1 228072416 1169381035 /nfs/dbraw/zinc/38/10/35/1169381035.db2.gz SRUXDCBZBHCDLI-VIFPVBQESA-N 0 3 199.254 -1.070 20 0 AAADHN CNC(=O)[C@]1(C)CCN(CC(N)=O)C1 228072429 1169384171 /nfs/dbraw/zinc/38/41/71/1169384171.db2.gz SRUXDCBZBHCDLI-SECBINFHSA-N 0 3 199.254 -1.070 20 0 AAADHN C[C@H](N)C(=O)NCCOCC(N)=O 230059644 1169396005 /nfs/dbraw/zinc/39/60/05/1169396005.db2.gz XSOXXHRKHOVALY-YFKPBYRVSA-N 0 3 189.215 -2.048 20 0 AAADHN CNC(=O)C(C)(C)CNC(=O)CN 230392480 1169398601 /nfs/dbraw/zinc/39/86/01/1169398601.db2.gz YNQXMUCTRVSCGV-UHFFFAOYSA-N 0 3 187.243 -1.167 20 0 AAADHN CC(C)(CC(N)=O)NCC(N)=O 230651051 1169400709 /nfs/dbraw/zinc/40/07/09/1169400709.db2.gz FPSZZPTZBJYOFT-UHFFFAOYSA-N 0 3 173.216 -1.285 20 0 AAADHN NCC(=O)NCCCOCCO 230791063 1169401455 /nfs/dbraw/zinc/40/14/55/1169401455.db2.gz MVBLJURKOISYGA-UHFFFAOYSA-N 0 3 176.216 -1.540 20 0 AAADHN C[C@H](N)C(=O)NCCCOCCO 230791056 1169402105 /nfs/dbraw/zinc/40/21/05/1169402105.db2.gz ADENJMDSKFFXFG-ZETCQYMHSA-N 0 3 190.243 -1.151 20 0 AAADHN C[C@@]1(C(N)=O)CCN(CC(N)=O)C1 235397848 1169414803 /nfs/dbraw/zinc/41/48/03/1169414803.db2.gz JWTBJQGOFYCDAO-MRVPVSSYSA-N 0 3 185.227 -1.331 20 0 AAADHN C[C@H](O)CN1CCN(C)C[C@H]1CO 251088997 1169427786 /nfs/dbraw/zinc/42/77/86/1169427786.db2.gz JRNYUYJMWSJSHR-IUCAKERBSA-N 0 3 188.271 -1.025 20 0 AAADHN C[C@@H](O)CN1CCN(C)C[C@H]1CO 251088994 1169428226 /nfs/dbraw/zinc/42/82/26/1169428226.db2.gz JRNYUYJMWSJSHR-BDAKNGLRSA-N 0 3 188.271 -1.025 20 0 AAADHN CN(CCCO)C(=O)CN 301020648 1169464007 /nfs/dbraw/zinc/46/40/07/1169464007.db2.gz PXMPRBTXIQSUDO-UHFFFAOYSA-N 0 3 146.190 -1.214 20 0 AAADHN C[C@@H](N)C(=O)NCc1ccc(=O)[nH]n1 306690704 1169486488 /nfs/dbraw/zinc/48/64/88/1169486488.db2.gz POQIYANAQPSQMT-RXMQYKEDSA-N 0 3 196.210 -1.267 20 0 AAADHN C[C@H](N)C(=O)NC[C@@H]1CNC(=O)C1 306875433 1169491408 /nfs/dbraw/zinc/49/14/08/1169491408.db2.gz AYLNPHSCEYPBCM-WDSKDSINSA-N 0 3 185.227 -1.414 20 0 AAADHN C[C@H](N)C(=O)NC[C@H]1CNC(=O)C1 306875431 1169492106 /nfs/dbraw/zinc/49/21/06/1169492106.db2.gz AYLNPHSCEYPBCM-NTSWFWBYSA-N 0 3 185.227 -1.414 20 0 AAADHN C[C@@H](N)C(=O)NC[C@H]1CNC(=O)C1 307021394 1169497868 /nfs/dbraw/zinc/49/78/68/1169497868.db2.gz AYLNPHSCEYPBCM-PHDIDXHHSA-N 0 3 185.227 -1.414 20 0 AAADHN C[C@@H](N)C(=O)NC[C@@H]1CNC(=O)C1 307021397 1169498073 /nfs/dbraw/zinc/49/80/73/1169498073.db2.gz AYLNPHSCEYPBCM-RITPCOANSA-N 0 3 185.227 -1.414 20 0 AAADHN CNC(=O)[C@H]1CCN(C(=O)[C@H](C)N)C1 307091801 1169501021 /nfs/dbraw/zinc/50/10/21/1169501021.db2.gz REPINXZOPODBJO-BQBZGAKWSA-N 0 3 199.254 -1.072 20 0 AAADHN CNC(=O)[C@@H]1CCN(C(=O)[C@H](C)N)C1 307091802 1169503159 /nfs/dbraw/zinc/50/31/59/1169503159.db2.gz REPINXZOPODBJO-NKWVEPMBSA-N 0 3 199.254 -1.072 20 0 AAADHN NC1(C(=O)NC[C@H]2CNC(=O)C2)CC1 307207051 1169506866 /nfs/dbraw/zinc/50/68/66/1169506866.db2.gz IYOLHPCVUKVVTC-ZCFIWIBFSA-N 0 3 197.238 -1.270 20 0 AAADHN NC1(C(=O)NC[C@@H]2CNC(=O)C2)CC1 307206824 1169508340 /nfs/dbraw/zinc/50/83/40/1169508340.db2.gz IYOLHPCVUKVVTC-LURJTMIESA-N 0 3 197.238 -1.270 20 0 AAADHN NCC(=O)N[C@@H]1COC[C@@H]1O 307412608 1169520136 /nfs/dbraw/zinc/52/01/36/1169520136.db2.gz ISRHSNCOQMSENA-UHNVWZDZSA-N 0 3 160.173 -2.179 20 0 AAADHN CNC(=O)[C@@H]1CCN(C(=O)[C@@H](C)N)C1 307396358 1169520295 /nfs/dbraw/zinc/52/02/95/1169520295.db2.gz REPINXZOPODBJO-RNFRBKRXSA-N 0 3 199.254 -1.072 20 0 AAADHN CNC(=O)[C@H]1CCN(C(=O)[C@@H](C)N)C1 307396359 1169521022 /nfs/dbraw/zinc/52/10/22/1169521022.db2.gz REPINXZOPODBJO-RQJHMYQMSA-N 0 3 199.254 -1.072 20 0 AAADHN C[C@@H](N)C(=O)N1CC(C(N)=O)C1 307442390 1169521797 /nfs/dbraw/zinc/52/17/97/1169521797.db2.gz AEJMWGJCLMWEFE-SCSAIBSYSA-N 0 3 171.200 -1.723 20 0 AAADHN NCC(=O)N1CC[C@@H](O)[C@@H](CO)C1 307471117 1169523173 /nfs/dbraw/zinc/52/31/73/1169523173.db2.gz QWHKQZAMFDRQMP-RNFRBKRXSA-N 0 3 188.227 -1.853 20 0 AAADHN NCC(=O)N1CC[C@@H](O)[C@H](CO)C1 307471116 1169523204 /nfs/dbraw/zinc/52/32/04/1169523204.db2.gz QWHKQZAMFDRQMP-NKWVEPMBSA-N 0 3 188.227 -1.853 20 0 AAADHN NCC(=O)N1CC[C@H](O)[C@H](CO)C1 307471115 1169523339 /nfs/dbraw/zinc/52/33/39/1169523339.db2.gz QWHKQZAMFDRQMP-BQBZGAKWSA-N 0 3 188.227 -1.853 20 0 AAADHN NCC(=O)N1CC[C@H](O)[C@@H](CO)C1 307471118 1169523952 /nfs/dbraw/zinc/52/39/52/1169523952.db2.gz QWHKQZAMFDRQMP-RQJHMYQMSA-N 0 3 188.227 -1.853 20 0 AAADHN C[C@H](O)CNC1(C(N)=O)CC1 307610622 1169530342 /nfs/dbraw/zinc/53/03/42/1169530342.db2.gz HRZDTFHFAILQJK-YFKPBYRVSA-N 0 3 158.201 -1.025 20 0 AAADHN NC(=O)C1CN(C(=O)C2(N)CC2)C1 307588461 1169530364 /nfs/dbraw/zinc/53/03/64/1169530364.db2.gz XDPKBTXGYFQYRH-UHFFFAOYSA-N 0 3 183.211 -1.579 20 0 AAADHN C[C@@H](O)CNC1(C(N)=O)CC1 307610621 1169531779 /nfs/dbraw/zinc/53/17/79/1169531779.db2.gz HRZDTFHFAILQJK-RXMQYKEDSA-N 0 3 158.201 -1.025 20 0 AAADHN CO[C@@H](CN)C(=O)Nc1nncn1C 307591621 1169532128 /nfs/dbraw/zinc/53/21/28/1169532128.db2.gz HKNZYRNPUYVDAU-YFKPBYRVSA-N 0 3 199.214 -1.273 20 0 AAADHN CC[C@@H](N)C(=O)N[C@@H]1COC[C@@H]1O 307738035 1169543171 /nfs/dbraw/zinc/54/31/71/1169543171.db2.gz VXWLNPCHCJZYFG-QYNIQEEDSA-N 0 3 188.227 -1.400 20 0 AAADHN CNC(=O)C[C@H](C)NC(=O)CN 322749644 1169557948 /nfs/dbraw/zinc/55/79/48/1169557948.db2.gz BVPGXWQPTCXIFT-YFKPBYRVSA-N 0 3 173.216 -1.414 20 0 AAADHN CNC(=O)C[C@@H](C)NC(=O)[C@@H](C)N 323009936 1169558364 /nfs/dbraw/zinc/55/83/64/1169558364.db2.gz NOESEXOOVNNRBH-PHDIDXHHSA-N 0 3 187.243 -1.026 20 0 AAADHN CNC(=O)C[C@@H](C)NC(=O)CN 322749642 1169558612 /nfs/dbraw/zinc/55/86/12/1169558612.db2.gz BVPGXWQPTCXIFT-RXMQYKEDSA-N 0 3 173.216 -1.414 20 0 AAADHN CNC(=O)C[C@H](C)NC(=O)[C@@H](C)N 323009935 1169558834 /nfs/dbraw/zinc/55/88/34/1169558834.db2.gz NOESEXOOVNNRBH-NTSWFWBYSA-N 0 3 187.243 -1.026 20 0 AAADHN CNC(=O)C[C@@H](C)NC(=O)[C@H](C)N 323009937 1169558969 /nfs/dbraw/zinc/55/89/69/1169558969.db2.gz NOESEXOOVNNRBH-RITPCOANSA-N 0 3 187.243 -1.026 20 0 AAADHN CNC(=O)C[C@H](C)NC(=O)[C@H](C)N 323009938 1169558977 /nfs/dbraw/zinc/55/89/77/1169558977.db2.gz NOESEXOOVNNRBH-WDSKDSINSA-N 0 3 187.243 -1.026 20 0 AAADHN C[C@@H](N)C(=O)NCCn1cncn1 381426374 1169596029 /nfs/dbraw/zinc/59/60/29/1169596029.db2.gz VKFNSDSWQUVAKR-ZCFIWIBFSA-N 0 3 183.215 -1.259 20 0 AAADHN NC1(C(=O)NCCn2cncn2)CC1 381427922 1169596569 /nfs/dbraw/zinc/59/65/69/1169596569.db2.gz VRXRFMFRVLPNFZ-UHFFFAOYSA-N 0 3 195.226 -1.114 20 0 AAADHN C[C@H](N)C(=O)NCCn1cncn1 381426371 1169597636 /nfs/dbraw/zinc/59/76/36/1169597636.db2.gz VKFNSDSWQUVAKR-LURJTMIESA-N 0 3 183.215 -1.259 20 0 AAADHN NC(=O)CNC(=O)[C@@H](N)CC1CC1 381873889 1169597647 /nfs/dbraw/zinc/59/76/47/1169597647.db2.gz ZYQDYYXHINPWCV-LURJTMIESA-N 0 3 185.227 -1.285 20 0 AAADHN C[C@H](N)C(=O)NCCn1cnnc1 381142385 1169599002 /nfs/dbraw/zinc/59/90/02/1169599002.db2.gz JRAMESTYYIQBLU-LURJTMIESA-N 0 3 183.215 -1.259 20 0 AAADHN COC[C@](C)(O)CNC(=O)[C@H](C)N 382598717 1169602317 /nfs/dbraw/zinc/60/23/17/1169602317.db2.gz LUJHMZPUJXETBY-POYBYMJQSA-N 0 3 190.243 -1.153 20 0 AAADHN COC[C@@](C)(O)CNC(=O)[C@H](C)N 382598723 1169603106 /nfs/dbraw/zinc/60/31/06/1169603106.db2.gz LUJHMZPUJXETBY-XPUUQOCRSA-N 0 3 190.243 -1.153 20 0 AAADHN CC(=O)NCCCNC(=O)[C@@H](C)N 383481294 1169605244 /nfs/dbraw/zinc/60/52/44/1169605244.db2.gz OJQQLDXNVBIVOT-ZCFIWIBFSA-N 0 3 187.243 -1.024 20 0 AAADHN C[C@@H](NC1CC1)C(=O)NCC(N)=O 383025622 1169605970 /nfs/dbraw/zinc/60/59/70/1169605970.db2.gz HKWUXENQBPBLFJ-RXMQYKEDSA-N 0 3 185.227 -1.272 20 0 AAADHN CC(=O)NCCCNC(=O)[C@H](C)N 383481292 1169606268 /nfs/dbraw/zinc/60/62/68/1169606268.db2.gz OJQQLDXNVBIVOT-LURJTMIESA-N 0 3 187.243 -1.024 20 0 AAADHN C[C@H](NC1CC1)C(=O)NCC(N)=O 383025623 1169606527 /nfs/dbraw/zinc/60/65/27/1169606527.db2.gz HKWUXENQBPBLFJ-YFKPBYRVSA-N 0 3 185.227 -1.272 20 0 AAADHN O=C(NCCc1nnc[n-]1)[C@H]1CC[NH2+]1 384744438 1169607832 /nfs/dbraw/zinc/60/78/32/1169607832.db2.gz HTLVGIKDDTZHQE-ZCFIWIBFSA-N 0 3 195.226 -1.175 20 0 AAADHN NC(=O)C1(NCCCO)CC1 388038812 1169620247 /nfs/dbraw/zinc/62/02/47/1169620247.db2.gz NWROZSNNHMLXNG-UHFFFAOYSA-N 0 3 158.201 -1.024 20 0 AAADHN COC(=O)[C@@H](O)CNCCC(N)=O 388210725 1169620531 /nfs/dbraw/zinc/62/05/31/1169620531.db2.gz PGISHVNFGNKQIF-YFKPBYRVSA-N 0 3 190.199 -2.015 20 0 AAADHN NC(=O)CNC(=O)[C@H](N)CC1CC1 388749853 1169634021 /nfs/dbraw/zinc/63/40/21/1169634021.db2.gz ZYQDYYXHINPWCV-ZCFIWIBFSA-N 0 3 185.227 -1.285 20 0 AAADHN CNC(=O)[C@@H]1CCC[C@H]1NCC(N)=O 389339210 1169638012 /nfs/dbraw/zinc/63/80/12/1169638012.db2.gz XODYPYVCTLAFLD-RNFRBKRXSA-N 0 3 199.254 -1.024 20 0 AAADHN CC[C@@H](N)C(=O)NCc1nnnn1C 389347401 1169638771 /nfs/dbraw/zinc/63/87/71/1169638771.db2.gz VQZOSMJEKKTXAY-RXMQYKEDSA-N 0 3 198.230 -1.436 20 0 AAADHN CNC(=O)[C@@H]1CCC[C@@H]1NCC(N)=O 389339212 1169639122 /nfs/dbraw/zinc/63/91/22/1169639122.db2.gz XODYPYVCTLAFLD-RQJHMYQMSA-N 0 3 199.254 -1.024 20 0 AAADHN NC(=O)C1(NC[C@@H]2CCC(=O)N2)CC1 389290109 1169639557 /nfs/dbraw/zinc/63/95/57/1169639557.db2.gz YRRNPZRAQQJRDD-LURJTMIESA-N 0 3 197.238 -1.128 20 0 AAADHN CNC(=O)[C@H]1CCC[C@H]1NCC(N)=O 389339208 1169639973 /nfs/dbraw/zinc/63/99/73/1169639973.db2.gz XODYPYVCTLAFLD-NKWVEPMBSA-N 0 3 199.254 -1.024 20 0 AAADHN CNC(=O)[C@H]1CCC[C@@H]1NCC(N)=O 389339206 1169640212 /nfs/dbraw/zinc/64/02/12/1169640212.db2.gz XODYPYVCTLAFLD-BQBZGAKWSA-N 0 3 199.254 -1.024 20 0 AAADHN CC[C@H](N)C(=O)NCc1nnnn1C 389347402 1169640270 /nfs/dbraw/zinc/64/02/70/1169640270.db2.gz VQZOSMJEKKTXAY-YFKPBYRVSA-N 0 3 198.230 -1.436 20 0 AAADHN C[C@@H](N)C(=O)NCC(C)(CO)CO 393863491 1169645410 /nfs/dbraw/zinc/64/54/10/1169645410.db2.gz BIDQEDPMVZFKCN-ZCFIWIBFSA-N 0 3 190.243 -1.559 20 0 AAADHN CC(CO)(CO)CNC(=O)CN 393863441 1169646163 /nfs/dbraw/zinc/64/61/63/1169646163.db2.gz BBWGKLYEEYEMSH-UHFFFAOYSA-N 0 3 176.216 -1.948 20 0 AAADHN C[C@H](N)C(=O)NCC(C)(CO)CO 393863489 1169647363 /nfs/dbraw/zinc/64/73/63/1169647363.db2.gz BIDQEDPMVZFKCN-LURJTMIESA-N 0 3 190.243 -1.559 20 0 AAADHN CON(C)C(=O)CNCCC(N)=O 397531861 1169661652 /nfs/dbraw/zinc/66/16/52/1169661652.db2.gz MTGURSWZQXXHPE-UHFFFAOYSA-N 0 3 189.215 -1.529 20 0 AAADHN CON(C)C(=O)CNC[C@H](C)O 397641175 1169662775 /nfs/dbraw/zinc/66/27/75/1169662775.db2.gz PIFIODPTUJFBRO-LURJTMIESA-N 0 3 176.216 -1.023 20 0 AAADHN CON(C)C(=O)CNC[C@@H](C)O 397641176 1169663436 /nfs/dbraw/zinc/66/34/36/1169663436.db2.gz PIFIODPTUJFBRO-ZCFIWIBFSA-N 0 3 176.216 -1.023 20 0 AAADHN CC[C@H](N)C(=O)NC[C@@H]1CNC(=O)C1 398280893 1169666487 /nfs/dbraw/zinc/66/64/87/1169666487.db2.gz GLWDPWWNHGYGJK-BQBZGAKWSA-N 0 3 199.254 -1.024 20 0 AAADHN CC[C@H](N)C(=O)NC[C@H]1CNC(=O)C1 398280900 1169666667 /nfs/dbraw/zinc/66/66/67/1169666667.db2.gz GLWDPWWNHGYGJK-RQJHMYQMSA-N 0 3 199.254 -1.024 20 0 AAADHN COC[C@H](N)C(=O)NCc1cn[nH]n1 398388948 1169666817 /nfs/dbraw/zinc/66/68/17/1169666817.db2.gz JVOYJRYMFUIFKY-LURJTMIESA-N 0 3 199.214 -1.605 20 0 AAADHN CC[C@@H](N)C(=O)NC[C@H]1CNC(=O)C1 398280897 1169666872 /nfs/dbraw/zinc/66/68/72/1169666872.db2.gz GLWDPWWNHGYGJK-RNFRBKRXSA-N 0 3 199.254 -1.024 20 0 AAADHN CC[C@@H](N)C(=O)NC[C@@H]1CNC(=O)C1 398280895 1169668772 /nfs/dbraw/zinc/66/87/72/1169668772.db2.gz GLWDPWWNHGYGJK-NKWVEPMBSA-N 0 3 199.254 -1.024 20 0 AAADHN NC(=O)CNC(=O)[C@H](N)C1CCC1 399069656 1169669548 /nfs/dbraw/zinc/66/95/48/1169669548.db2.gz LPBOZANEBGOMGB-SSDOTTSWSA-N 0 3 185.227 -1.285 20 0 AAADHN NC(=O)CNC(=O)[C@@H](N)C1CCC1 399069658 1169669620 /nfs/dbraw/zinc/66/96/20/1169669620.db2.gz LPBOZANEBGOMGB-ZETCQYMHSA-N 0 3 185.227 -1.285 20 0 AAADHN C[S@](=O)CCNC(CO)CO 400701008 1169676093 /nfs/dbraw/zinc/67/60/93/1169676093.db2.gz OTTYAEIBBGZVST-NSHDSACASA-N 0 3 181.257 -1.692 20 0 AAADHN C[S@@](=O)CCNC(CO)CO 400700999 1169677048 /nfs/dbraw/zinc/67/70/48/1169677048.db2.gz OTTYAEIBBGZVST-LLVKDONJSA-N 0 3 181.257 -1.692 20 0 AAADHN NCC(=O)N[C@@H]1COCC[C@H]1O 606252899 1169690424 /nfs/dbraw/zinc/69/04/24/1169690424.db2.gz BMJGPELBGMYYDI-PHDIDXHHSA-N 0 3 174.200 -1.789 20 0 AAADHN C[C@@H](N)C(=O)N[C@H]1C(=O)NCC1(C)C 1262047756 1170123250 /nfs/dbraw/zinc/12/32/50/1170123250.db2.gz WXUCQSFEVFDBJA-RITPCOANSA-N 0 3 199.254 -1.026 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H]1C(=O)NCC1(C)C 1262047755 1170123339 /nfs/dbraw/zinc/12/33/39/1170123339.db2.gz WXUCQSFEVFDBJA-PHDIDXHHSA-N 0 3 199.254 -1.026 20 0 AAADHN CCN1C[C@H](CNC(=O)CN)CC1=O 1262166832 1170125870 /nfs/dbraw/zinc/12/58/70/1170125870.db2.gz QKRYHJWYBNHGFD-ZETCQYMHSA-N 0 3 199.254 -1.070 20 0 AAADHN CCN1C[C@@H](CNC(=O)CN)CC1=O 1262166831 1170125890 /nfs/dbraw/zinc/12/58/90/1170125890.db2.gz QKRYHJWYBNHGFD-SSDOTTSWSA-N 0 3 199.254 -1.070 20 0 AAADHN C[C@H](O)[C@@H](O)CN1C[C@H](O)[C@H](O)C1 1262230802 1170128039 /nfs/dbraw/zinc/12/80/39/1170128039.db2.gz NHILXFZUECBQJF-DKXJUACHSA-N 0 3 191.227 -2.235 20 0 AAADHN C[C@@H](O)[C@H](O)CN1C[C@H](O)[C@H](O)C1 1262230804 1170128755 /nfs/dbraw/zinc/12/87/55/1170128755.db2.gz NHILXFZUECBQJF-XUTVFYLZSA-N 0 3 191.227 -2.235 20 0 AAADHN C[C@@H](O)[C@@H](O)CN1C[C@H](O)[C@H](O)C1 1262230801 1170128908 /nfs/dbraw/zinc/12/89/08/1170128908.db2.gz NHILXFZUECBQJF-CWKFCGSDSA-N 0 3 191.227 -2.235 20 0 AAADHN C[C@H](O)[C@H](O)CN1C[C@H](O)[C@H](O)C1 1262230803 1170129045 /nfs/dbraw/zinc/12/90/45/1170129045.db2.gz NHILXFZUECBQJF-FKSUSPILSA-N 0 3 191.227 -2.235 20 0 AAADHN CO[C@@H](CN)C(=O)NCCCON 1263234867 1170140446 /nfs/dbraw/zinc/14/04/46/1170140446.db2.gz OGCUUAKHYSCSCL-LURJTMIESA-N 0 3 191.231 -1.643 20 0 AAADHN CCC(=O)N[C@H](C)CNCC(N)=O 1268633321 1170154805 /nfs/dbraw/zinc/15/48/05/1170154805.db2.gz PMTDIQPCCJKPLZ-ZCFIWIBFSA-N 0 3 187.243 -1.024 20 0 AAADHN CC(=O)N[C@H](C)CN[C@@H](C)C(N)=O 1274650977 1170156566 /nfs/dbraw/zinc/15/65/66/1170156566.db2.gz LHQNCHVWXHXDAG-RITPCOANSA-N 0 3 187.243 -1.026 20 0 AAADHN CC(=O)N[C@H](C)CN[C@H](C)C(N)=O 1274650976 1170157414 /nfs/dbraw/zinc/15/74/14/1170157414.db2.gz LHQNCHVWXHXDAG-PHDIDXHHSA-N 0 3 187.243 -1.026 20 0 AAADHN CC(=O)N[C@@H](C)CNCC(N)=O 1275052446 1170160125 /nfs/dbraw/zinc/16/01/25/1170160125.db2.gz KYKJTWMVFHHXDX-YFKPBYRVSA-N 0 3 173.216 -1.414 20 0 AAADHN CN(CCO)CCCS(N)(=O)=O 1319064646 1170199901 /nfs/dbraw/zinc/19/99/01/1170199901.db2.gz BVFZDBYKOSSXRB-UHFFFAOYSA-N 0 3 196.272 -1.411 20 0 AAADHN CC(=O)N[C@H](C)CNCC(N)=O 1321441559 1170213124 /nfs/dbraw/zinc/21/31/24/1170213124.db2.gz KYKJTWMVFHHXDX-RXMQYKEDSA-N 0 3 173.216 -1.414 20 0 AAADHN CC(=O)N[C@@H](C)CN[C@@H](C)C(N)=O 1321770595 1170213366 /nfs/dbraw/zinc/21/33/66/1170213366.db2.gz LHQNCHVWXHXDAG-WDSKDSINSA-N 0 3 187.243 -1.026 20 0 AAADHN CC(=O)N[C@@H](C)CN[C@H](C)C(N)=O 1321770588 1170213377 /nfs/dbraw/zinc/21/33/77/1170213377.db2.gz LHQNCHVWXHXDAG-NTSWFWBYSA-N 0 3 187.243 -1.026 20 0 AAADHN CNC(=O)CN1CC[C@@H](CC(N)=O)C1 1325344543 1170231313 /nfs/dbraw/zinc/23/13/13/1170231313.db2.gz DEZSNCUEWCFVFC-ZETCQYMHSA-N 0 3 199.254 -1.070 20 0 AAADHN CNC(=O)CN1CC[C@H](CC(N)=O)C1 1325344542 1170233809 /nfs/dbraw/zinc/23/38/09/1170233809.db2.gz DEZSNCUEWCFVFC-SSDOTTSWSA-N 0 3 199.254 -1.070 20 0 AAADHN C[C@H](O)CNCC(=O)NCCO 1326233232 1170239399 /nfs/dbraw/zinc/23/93/99/1170239399.db2.gz WHKLNIWTMMLPGB-LURJTMIESA-N 0 3 176.216 -1.935 20 0 AAADHN Cc1nnc(Cn2nnnc2CN)[nH]1 1326331335 1170239516 /nfs/dbraw/zinc/23/95/16/1170239516.db2.gz VVAPMIJMDWFNMU-UHFFFAOYSA-N 0 3 194.202 -1.393 20 0 AAADHN NC(=O)[C@H](CO)NCC1(O)CCC1 1326198784 1170239674 /nfs/dbraw/zinc/23/96/74/1170239674.db2.gz DNDCBKGHLMCUBM-LURJTMIESA-N 0 3 188.227 -1.663 20 0 AAADHN NC(=O)[C@@]1(NCCCO)CCOC1 1326728035 1170242180 /nfs/dbraw/zinc/24/21/80/1170242180.db2.gz JTKZEUODCOQPAP-MRVPVSSYSA-N 0 3 188.227 -1.397 20 0 AAADHN NC(=O)[C@]1(NCCCO)CCOC1 1326728036 1170242786 /nfs/dbraw/zinc/24/27/86/1170242786.db2.gz JTKZEUODCOQPAP-QMMMGPOBSA-N 0 3 188.227 -1.397 20 0 AAADHN CNS(=O)(=O)CCNC[C@H](C)O 1327990976 1170257148 /nfs/dbraw/zinc/25/71/48/1170257148.db2.gz BZUOXYAUUVOQIW-LURJTMIESA-N 0 3 196.272 -1.494 20 0 AAADHN CC(C)NCC(=O)NC1=NCC(=O)N1 1327920039 1170256868 /nfs/dbraw/zinc/25/68/68/1170256868.db2.gz XKYSTKITCAECFT-UHFFFAOYSA-N 0 3 198.226 -1.414 20 0 AAADHN CC[C@@H](O)CNCC(=O)NCCO 1328400910 1170263049 /nfs/dbraw/zinc/26/30/49/1170263049.db2.gz NSBYZHUHSAVKAE-SSDOTTSWSA-N 0 3 190.243 -1.545 20 0 AAADHN COC[C@@H](NC(=O)CN)C(=O)OC 1328526238 1170263597 /nfs/dbraw/zinc/26/35/97/1170263597.db2.gz YSLAEZOPHUOEDW-RXMQYKEDSA-N 0 3 190.199 -1.751 20 0 AAADHN COC(=O)C1(NC(=O)CN)CC1 1328524838 1170264188 /nfs/dbraw/zinc/26/41/88/1170264188.db2.gz LUBYDSPPSVPTFP-UHFFFAOYSA-N 0 3 172.184 -1.233 20 0 AAADHN COC[C@H](NC(=O)CN)C(=O)OC 1328526244 1170264205 /nfs/dbraw/zinc/26/42/05/1170264205.db2.gz YSLAEZOPHUOEDW-YFKPBYRVSA-N 0 3 190.199 -1.751 20 0 AAADHN CNS(=O)(=O)CCNC[C@@H](C)O 1329139931 1170266048 /nfs/dbraw/zinc/26/60/48/1170266048.db2.gz BZUOXYAUUVOQIW-ZCFIWIBFSA-N 0 3 196.272 -1.494 20 0 AAADHN C[C@H](N)C(=O)N[C@@H]1C(=O)NCC1(C)C 1331001847 1170285283 /nfs/dbraw/zinc/28/52/83/1170285283.db2.gz WXUCQSFEVFDBJA-NTSWFWBYSA-N 0 3 199.254 -1.026 20 0 AAADHN C[C@H](N)C(=O)N[C@H]1C(=O)NCC1(C)C 1331001849 1170286401 /nfs/dbraw/zinc/28/64/01/1170286401.db2.gz WXUCQSFEVFDBJA-WDSKDSINSA-N 0 3 199.254 -1.026 20 0 AAADHN NCC(=O)NCCN1CCNC1=O 1331450421 1170289622 /nfs/dbraw/zinc/28/96/22/1170289622.db2.gz ZELWHCYJUOHFHY-UHFFFAOYSA-N 0 3 186.215 -1.914 20 0 AAADHN CNC(=O)[C@H](CO)N[C@@H](C)[C@@H](C)O 1332356741 1170304233 /nfs/dbraw/zinc/30/42/33/1170304233.db2.gz LSRBLAPIGQJFON-XVMARJQXSA-N 0 3 190.243 -1.548 20 0 AAADHN CNC(=O)[C@H](CO)N[C@H](C)[C@H](C)O 1332356738 1170304301 /nfs/dbraw/zinc/30/43/01/1170304301.db2.gz LSRBLAPIGQJFON-VQVTYTSYSA-N 0 3 190.243 -1.548 20 0 AAADHN CNC(=O)[C@H](CO)N[C@H](C)[C@@H](C)O 1332356737 1170304386 /nfs/dbraw/zinc/30/43/86/1170304386.db2.gz LSRBLAPIGQJFON-QYNIQEEDSA-N 0 3 190.243 -1.548 20 0 AAADHN CNC(=O)[C@H](CO)N[C@@H](C)[C@H](C)O 1332356723 1170305603 /nfs/dbraw/zinc/30/56/03/1170305603.db2.gz LSRBLAPIGQJFON-ACZMJKKPSA-N 0 3 190.243 -1.548 20 0 AAADHN CN(CC(N)=O)c1nc(N)nc(N)n1 1334907432 1170347128 /nfs/dbraw/zinc/34/71/28/1170347128.db2.gz RCERDRHXCJDJDC-UHFFFAOYSA-N 0 3 197.202 -2.043 20 0 AAADHN CN(C[C@H](O)CO)C1CC(O)C1 1335786168 1170359060 /nfs/dbraw/zinc/35/90/60/1170359060.db2.gz SEOKFJMAHWLOAI-RRQHEKLDSA-N 0 3 175.228 -1.205 20 0 AAADHN CC(C)[C@@H](CNC(=O)CN)ON 1340488464 1170427806 /nfs/dbraw/zinc/42/78/06/1170427806.db2.gz KLDSMMZOLRRYEL-ZCFIWIBFSA-N 0 3 175.232 -1.024 20 0 AAADHN CC(C)[C@H](CNC(=O)CN)ON 1340488463 1170428145 /nfs/dbraw/zinc/42/81/45/1170428145.db2.gz KLDSMMZOLRRYEL-LURJTMIESA-N 0 3 175.232 -1.024 20 0 AAADHN C[C@H](N)C(=O)N[C@@H]1COC(=O)C1 1340888569 1170430393 /nfs/dbraw/zinc/43/03/93/1170430393.db2.gz MRSIPCRAICVOKO-WHFBIAKZSA-N 0 3 172.184 -1.235 20 0 AAADHN NCC(=O)NCCO[C@@H]1CCOC1 1341329263 1170435033 /nfs/dbraw/zinc/43/50/33/1170435033.db2.gz SAEHKHOEVKAMJI-SSDOTTSWSA-N 0 3 188.227 -1.133 20 0 AAADHN NCC(=O)NCCO[C@H]1CCOC1 1341329264 1170435044 /nfs/dbraw/zinc/43/50/44/1170435044.db2.gz SAEHKHOEVKAMJI-ZETCQYMHSA-N 0 3 188.227 -1.133 20 0 AAADHN NCC(=O)N1CCNC[C@@H]1CO 1341583693 1170436658 /nfs/dbraw/zinc/43/66/58/1170436658.db2.gz YYIADKVNVJRCRC-ZCFIWIBFSA-N 0 3 173.216 -2.262 20 0 AAADHN O=C(Nc1c[nH]nn1)[C@@H]1CNCCO1 1341529918 1170436775 /nfs/dbraw/zinc/43/67/75/1170436775.db2.gz ZIDRBAGITAHXDM-YFKPBYRVSA-N 0 3 197.198 -1.268 20 0 AAADHN NCC(=O)N1CCNC[C@H]1CO 1341583692 1170437591 /nfs/dbraw/zinc/43/75/91/1170437591.db2.gz YYIADKVNVJRCRC-LURJTMIESA-N 0 3 173.216 -2.262 20 0 AAADHN O=C(Nc1c[nH]nn1)[C@H]1CNCCO1 1342309922 1170446623 /nfs/dbraw/zinc/44/66/23/1170446623.db2.gz ZIDRBAGITAHXDM-RXMQYKEDSA-N 0 3 197.198 -1.268 20 0 AAADHN C[C@H](NC(=O)[C@@H](C)N)c1nnnn1C 1342463655 1170446760 /nfs/dbraw/zinc/44/67/60/1170446760.db2.gz NHIGKETWUJVJHZ-UHNVWZDZSA-N 0 3 198.230 -1.266 20 0 AAADHN C[C@H](N)C(=O)N[C@H](C)c1nnnn1C 1342463611 1170447805 /nfs/dbraw/zinc/44/78/05/1170447805.db2.gz NHIGKETWUJVJHZ-CRCLSJGQSA-N 0 3 198.230 -1.266 20 0 AAADHN C[C@H](N)C(=O)N[C@@H](C)c1nnnn1C 1342463656 1170447957 /nfs/dbraw/zinc/44/79/57/1170447957.db2.gz NHIGKETWUJVJHZ-WHFBIAKZSA-N 0 3 198.230 -1.266 20 0 AAADHN NC1(C(=O)N[C@@H]2COC(=O)C2)CC1 1342493714 1170448018 /nfs/dbraw/zinc/44/80/18/1170448018.db2.gz CTHQZMVPLPOGRD-YFKPBYRVSA-N 0 3 184.195 -1.091 20 0 AAADHN C[C@@H](N)C(=O)N[C@H](C)c1nnnn1C 1342463654 1170448317 /nfs/dbraw/zinc/44/83/17/1170448317.db2.gz NHIGKETWUJVJHZ-RFZPGFLSSA-N 0 3 198.230 -1.266 20 0 AAADHN COC[C@H]1COCCN1C(=O)CN 1342786194 1170449984 /nfs/dbraw/zinc/44/99/84/1170449984.db2.gz FRJOGBWOBAFQMD-ZETCQYMHSA-N 0 3 188.227 -1.181 20 0 AAADHN COC[C@@H]1COCCN1C(=O)CN 1342786192 1170450839 /nfs/dbraw/zinc/45/08/39/1170450839.db2.gz FRJOGBWOBAFQMD-SSDOTTSWSA-N 0 3 188.227 -1.181 20 0 AAADHN NOCCCNC(=O)C1(N)CC1 1342944597 1170452304 /nfs/dbraw/zinc/45/23/04/1170452304.db2.gz PWOUGERWGHJTOP-UHFFFAOYSA-N 0 3 173.216 -1.126 20 0 AAADHN C[C@H](N)C(=O)NCCCON 1345307451 1170469534 /nfs/dbraw/zinc/46/95/34/1170469534.db2.gz AHZXPCJZYKEVDF-YFKPBYRVSA-N 0 3 161.205 -1.270 20 0 AAADHN CCN(CCC(=O)NC)C(=O)CN 1345431140 1170470544 /nfs/dbraw/zinc/47/05/44/1170470544.db2.gz PXWRMISUMHJXHP-UHFFFAOYSA-N 0 3 187.243 -1.070 20 0 AAADHN NCC(=O)NCCCON 1345307656 1170470815 /nfs/dbraw/zinc/47/08/15/1170470815.db2.gz FIGXLYOENVCTMH-UHFFFAOYSA-N 0 3 147.178 -1.658 20 0 AAADHN CNC(=O)CCCN(C)C(=O)CN 1346055879 1170476809 /nfs/dbraw/zinc/47/68/09/1170476809.db2.gz GOGGDCDRMNLFFX-UHFFFAOYSA-N 0 3 187.243 -1.070 20 0 AAADHN C[C@H]1CN2CCN1C[C@@H]2C(N)=O 1346230812 1170478278 /nfs/dbraw/zinc/47/82/78/1170478278.db2.gz NQDSYRSIZSAPEF-NKWVEPMBSA-N 0 3 169.228 -1.140 20 0 AAADHN C[C@H]1CN2CCN1C[C@H]2C(N)=O 1346230811 1170478397 /nfs/dbraw/zinc/47/83/97/1170478397.db2.gz NQDSYRSIZSAPEF-BQBZGAKWSA-N 0 3 169.228 -1.140 20 0 AAADHN C[C@@H]1CN2CCN1C[C@H]2C(N)=O 1346230814 1170478407 /nfs/dbraw/zinc/47/84/07/1170478407.db2.gz NQDSYRSIZSAPEF-RQJHMYQMSA-N 0 3 169.228 -1.140 20 0 AAADHN C[C@@H]1CN2CCN1C[C@@H]2C(N)=O 1346230813 1170479352 /nfs/dbraw/zinc/47/93/52/1170479352.db2.gz NQDSYRSIZSAPEF-RNFRBKRXSA-N 0 3 169.228 -1.140 20 0 AAADHN C[C@@]1(NC(=O)CN)CCOC1=O 1346514882 1170481863 /nfs/dbraw/zinc/48/18/63/1170481863.db2.gz JRVBXKVMFQMADS-SSDOTTSWSA-N 0 3 172.184 -1.233 20 0 AAADHN N[C@H](CO)C(=O)N1CCN2CC[C@H]1C2 1346516762 1170482164 /nfs/dbraw/zinc/48/21/64/1170482164.db2.gz USWMNPKSQFNQEP-JGVFFNPUSA-N 0 3 199.254 -1.778 20 0 AAADHN C[C@]1(NC(=O)CN)CCOC1=O 1346514898 1170482403 /nfs/dbraw/zinc/48/24/03/1170482403.db2.gz JRVBXKVMFQMADS-ZETCQYMHSA-N 0 3 172.184 -1.233 20 0 AAADHN O=C1CC[C@@H](CNC(CO)CO)O1 1347122569 1170489057 /nfs/dbraw/zinc/48/90/57/1170489057.db2.gz XYGBJMMQHIIROO-ZETCQYMHSA-N 0 3 189.211 -1.365 20 0 AAADHN O=C1CC[C@H](CNC(CO)CO)O1 1347122553 1170489224 /nfs/dbraw/zinc/48/92/24/1170489224.db2.gz XYGBJMMQHIIROO-SSDOTTSWSA-N 0 3 189.211 -1.365 20 0 AAADHN CN(C)C1(CNC(=O)C(N)=O)CC1 1348955042 1170506280 /nfs/dbraw/zinc/50/62/80/1170506280.db2.gz LMEMJMXKEIVTDD-UHFFFAOYSA-N 0 3 185.227 -1.318 20 0 AAADHN CC[C@@H](NC)C(=O)NC1=NCC(=O)N1 1350398673 1170518801 /nfs/dbraw/zinc/51/88/01/1170518801.db2.gz RAWMVQNOZPAYMG-RXMQYKEDSA-N 0 3 198.226 -1.414 20 0 AAADHN CC[C@H](NC)C(=O)NC1=NCC(=O)N1 1350398678 1170519605 /nfs/dbraw/zinc/51/96/05/1170519605.db2.gz RAWMVQNOZPAYMG-YFKPBYRVSA-N 0 3 198.226 -1.414 20 0 AAADHN Nc1nc(N)nc(N2CC[C@H](O)C2)n1 1351343075 1170525796 /nfs/dbraw/zinc/52/57/96/1170525796.db2.gz MMCMRDIGRVIESP-BYPYZUCNSA-N 0 3 196.214 -1.393 20 0 AAADHN CN(C)CCN(C)C(=O)C(N)=O 1352218174 1170532704 /nfs/dbraw/zinc/53/27/04/1170532704.db2.gz YEJDURYWEQMDQX-UHFFFAOYSA-N 0 3 173.216 -1.508 20 0 AAADHN NOCC(=O)NC[C@H]1CNCCO1 1353883284 1170542159 /nfs/dbraw/zinc/54/21/59/1170542159.db2.gz WZZXTWOTWPGKTR-ZCFIWIBFSA-N 0 3 189.215 -2.019 20 0 AAADHN NOCC(=O)NC[C@@H]1CNCCO1 1353883283 1170543296 /nfs/dbraw/zinc/54/32/96/1170543296.db2.gz WZZXTWOTWPGKTR-LURJTMIESA-N 0 3 189.215 -2.019 20 0 AAADHN C[C@@H](N)C(=O)NCCCON 1355315105 1170554354 /nfs/dbraw/zinc/55/43/54/1170554354.db2.gz AHZXPCJZYKEVDF-RXMQYKEDSA-N 0 3 161.205 -1.270 20 0 AAADHN Cc1[nH]cnc1CC(=O)NCC(N)=O 1463993945 1170587525 /nfs/dbraw/zinc/58/75/25/1170587525.db2.gz GUXQJUHWYYZYGP-UHFFFAOYSA-N 0 3 196.210 -1.138 20 0 AAADHN CCN(CC(N)=O)C[C@H]1CNC(=O)C1 1473446328 1170594966 /nfs/dbraw/zinc/59/49/66/1170594966.db2.gz KPZZJMLRLPGAKO-SSDOTTSWSA-N 0 3 199.254 -1.070 20 0 AAADHN CCN(CC(N)=O)C[C@@H]1CNC(=O)C1 1473446350 1170596835 /nfs/dbraw/zinc/59/68/35/1170596835.db2.gz KPZZJMLRLPGAKO-ZETCQYMHSA-N 0 3 199.254 -1.070 20 0 AAADHN CC(=O)N(C)C[C@H](C)NCC(N)=O 1485841305 1170607141 /nfs/dbraw/zinc/60/71/41/1170607141.db2.gz YIPQYPZHVLEPTB-LURJTMIESA-N 0 3 187.243 -1.072 20 0 AAADHN CC(=O)N(C)C[C@@H](C)NCC(N)=O 1485841306 1170607683 /nfs/dbraw/zinc/60/76/83/1170607683.db2.gz YIPQYPZHVLEPTB-ZCFIWIBFSA-N 0 3 187.243 -1.072 20 0 AAADHN CCC(=O)N[C@@H](C)CNCC(N)=O 1498002623 1170610066 /nfs/dbraw/zinc/61/00/66/1170610066.db2.gz PMTDIQPCCJKPLZ-LURJTMIESA-N 0 3 187.243 -1.024 20 0 AAADHN NCC(=O)Nc1cn[nH]n1 1523586711 1170631825 /nfs/dbraw/zinc/63/18/25/1170631825.db2.gz QDVIFKCXNIHENL-UHFFFAOYSA-N 0 3 141.134 -1.298 20 0 AAADHN CC(=O)NC[C@@H](C)NCC(N)=O 1566992647 1170670597 /nfs/dbraw/zinc/67/05/97/1170670597.db2.gz BZCUUXPYJUQBAP-RXMQYKEDSA-N 0 3 173.216 -1.414 20 0 AAADHN CC(=O)NC[C@H](C)NCC(N)=O 1566992652 1170671296 /nfs/dbraw/zinc/67/12/96/1170671296.db2.gz BZCUUXPYJUQBAP-YFKPBYRVSA-N 0 3 173.216 -1.414 20 0 AAADHN C[C@H](CNCC(N)=O)NC(=O)C1CC1 1568977153 1170672957 /nfs/dbraw/zinc/67/29/57/1170672957.db2.gz RJERUXAWQSWLDZ-ZCFIWIBFSA-N 0 3 199.254 -1.024 20 0 AAADHN CC(=O)NC[C@@H](O)CNCC(N)=O 1568547681 1170673397 /nfs/dbraw/zinc/67/33/97/1170673397.db2.gz SWKARYQSWJKJIU-LURJTMIESA-N 0 3 189.215 -2.442 20 0 AAADHN CC(=O)NC[C@H](O)CNCC(N)=O 1568547682 1170673639 /nfs/dbraw/zinc/67/36/39/1170673639.db2.gz SWKARYQSWJKJIU-ZCFIWIBFSA-N 0 3 189.215 -2.442 20 0 AAADHN C[C@@H](N)C(=O)N1C[C@H]2COC(=O)[C@H]2C1 1573553027 1170675284 /nfs/dbraw/zinc/67/52/84/1170675284.db2.gz JJLAEZVJMFGEDM-VQVTYTSYSA-N 0 3 198.222 -1.035 20 0 AAADHN C[C@H](N)C(=O)N1C[C@H]2COC(=O)[C@H]2C1 1573553002 1170676297 /nfs/dbraw/zinc/67/62/97/1170676297.db2.gz JJLAEZVJMFGEDM-ACZMJKKPSA-N 0 3 198.222 -1.035 20 0 AAADHN CN(Cc1nnc[n-]1)C(=O)[C@@H]([NH3+])CO 1573877258 1170676669 /nfs/dbraw/zinc/67/66/69/1170676669.db2.gz LXXSDFJPBHZKAW-YFKPBYRVSA-N 0 3 199.214 -1.917 20 0 AAADHN CN(Cc1nnc[n-]1)C(=O)[C@H]([NH3+])CO 1573877257 1170677181 /nfs/dbraw/zinc/67/71/81/1170677181.db2.gz LXXSDFJPBHZKAW-RXMQYKEDSA-N 0 3 199.214 -1.917 20 0 AAADHN CC(C)(O)[C@H](N)C(=O)Nn1ccnn1 1574068063 1170679002 /nfs/dbraw/zinc/67/90/02/1170679002.db2.gz SPJVFDHPGZCSGW-RXMQYKEDSA-N 0 3 199.214 -1.554 20 0 AAADHN COCC[C@@H](N)C(=O)Nn1ccnn1 1573977538 1170679086 /nfs/dbraw/zinc/67/90/86/1170679086.db2.gz FRGYYDRJVKTNHP-ZCFIWIBFSA-N 0 3 199.214 -1.288 20 0 AAADHN C[C@@H](NC(=O)[C@H]([NH3+])CO)c1nnc[n-]1 1574074135 1170679191 /nfs/dbraw/zinc/67/91/91/1170679191.db2.gz OWKDPJNYRNULEE-RFZPGFLSSA-N 0 3 199.214 -1.699 20 0 AAADHN C[C@H](NC(=O)[C@H]([NH3+])CO)c1nnc[n-]1 1574074134 1170679724 /nfs/dbraw/zinc/67/97/24/1170679724.db2.gz OWKDPJNYRNULEE-CRCLSJGQSA-N 0 3 199.214 -1.699 20 0 AAADHN CO[C@@H]1COC[C@@H]1NC(=O)[C@@H](C)N 1573992621 1170680099 /nfs/dbraw/zinc/68/00/99/1170680099.db2.gz WCEAGPCGGHSNLG-DSYKOEDSSA-N 0 3 188.227 -1.136 20 0 AAADHN CO[C@@H]1COC[C@@H]1NC(=O)[C@H](C)N 1573992622 1170680134 /nfs/dbraw/zinc/68/01/34/1170680134.db2.gz WCEAGPCGGHSNLG-LYFYHCNISA-N 0 3 188.227 -1.136 20 0 AAADHN COCC[C@H](N)C(=O)Nn1ccnn1 1573977537 1170680401 /nfs/dbraw/zinc/68/04/01/1170680401.db2.gz FRGYYDRJVKTNHP-LURJTMIESA-N 0 3 199.214 -1.288 20 0 AAADHN COC(=O)C1CN(C(=O)CN)C1 1574079381 1170681169 /nfs/dbraw/zinc/68/11/69/1170681169.db2.gz TZQKZBSJXDFIBN-UHFFFAOYSA-N 0 3 172.184 -1.424 20 0 AAADHN NCC(=O)NCCn1cnccc1=O 1574270682 1170681862 /nfs/dbraw/zinc/68/18/62/1170681862.db2.gz OIXPXEJJHGVNPK-UHFFFAOYSA-N 0 3 196.210 -1.682 20 0 AAADHN NCC(=O)N1CC(S(N)(=O)=O)C1 1574270593 1170681956 /nfs/dbraw/zinc/68/19/56/1170681956.db2.gz LOOWBAZLIUTZCU-UHFFFAOYSA-N 0 3 193.228 -2.556 20 0 AAADHN C1[NH2+]CC1N1CC[C@H](c2nnn[n-]2)C1 1574801628 1170681969 /nfs/dbraw/zinc/68/19/69/1170681969.db2.gz UHCXSTMMZFZFRK-LURJTMIESA-N 0 3 194.242 -1.039 20 0 AAADHN C1[NH2+]CC1N1CC[C@H](c2nn[n-]n2)C1 1574801628 1170681974 /nfs/dbraw/zinc/68/19/74/1170681974.db2.gz UHCXSTMMZFZFRK-LURJTMIESA-N 0 3 194.242 -1.039 20 0 AAADHN N[C@H](CO)C(=O)Nc1c[nH]nn1 1574264300 1170682021 /nfs/dbraw/zinc/68/20/21/1170682021.db2.gz OGRIHCKHNHJVLB-GSVOUGTGSA-N 0 3 171.160 -1.937 20 0 AAADHN NCC(=O)N[C@H]1CC[C@@H](O)[C@@H](O)C1 1574270758 1170682056 /nfs/dbraw/zinc/68/20/56/1170682056.db2.gz PWYLLMVOLKBQMN-XVMARJQXSA-N 0 3 188.227 -1.664 20 0 AAADHN C1[NH2+]CC1N1CC[C@@H](c2nnn[n-]2)C1 1574801629 1170682217 /nfs/dbraw/zinc/68/22/17/1170682217.db2.gz UHCXSTMMZFZFRK-ZCFIWIBFSA-N 0 3 194.242 -1.039 20 0 AAADHN C1[NH2+]CC1N1CC[C@@H](c2nn[n-]n2)C1 1574801629 1170682222 /nfs/dbraw/zinc/68/22/22/1170682222.db2.gz UHCXSTMMZFZFRK-ZCFIWIBFSA-N 0 3 194.242 -1.039 20 0 AAADHN NCC(=O)N1C[C@H]2COC(=O)[C@H]2C1 1574270649 1170682256 /nfs/dbraw/zinc/68/22/56/1170682256.db2.gz NFEWWCDKSJSJPV-WDSKDSINSA-N 0 3 184.195 -1.424 20 0 AAADHN NCC(=O)N[C@@H]1CC[C@@H](O)[C@@H](O)C1 1574270757 1170682402 /nfs/dbraw/zinc/68/24/02/1170682402.db2.gz PWYLLMVOLKBQMN-QYNIQEEDSA-N 0 3 188.227 -1.664 20 0 AAADHN NCC(=O)NC[C@@H](O)c1c[nH]cn1 1574271052 1170682454 /nfs/dbraw/zinc/68/24/54/1170682454.db2.gz YTYDZSKLTSAIJD-ZCFIWIBFSA-N 0 3 184.199 -1.482 20 0 AAADHN NCC(=O)NC[C@H](O)c1c[nH]cn1 1574271051 1170683098 /nfs/dbraw/zinc/68/30/98/1170683098.db2.gz YTYDZSKLTSAIJD-LURJTMIESA-N 0 3 184.199 -1.482 20 0 AAADHN N[C@@H](CO)C(=O)Nc1c[nH]nn1 1574264301 1170683463 /nfs/dbraw/zinc/68/34/63/1170683463.db2.gz OGRIHCKHNHJVLB-VKHMYHEASA-N 0 3 171.160 -1.937 20 0 AAADHN CC(C)(CNC(N)=O)NC(=O)CN 1575334978 1170687006 /nfs/dbraw/zinc/68/70/06/1170687006.db2.gz XFUQKCFAKIRYTG-UHFFFAOYSA-N 0 3 188.231 -1.492 20 0 AAADHN CC(C)(CCO)NC(=O)[C@@H](O)CN 1575305506 1170687210 /nfs/dbraw/zinc/68/72/10/1170687210.db2.gz XQQMSALUHQZVQH-LURJTMIESA-N 0 3 190.243 -1.417 20 0 AAADHN CC(C)(NC(=O)[C@@H](O)CN)C(N)=O 1575380933 1170687727 /nfs/dbraw/zinc/68/77/27/1170687727.db2.gz UHCVOKGKWPJSOD-BYPYZUCNSA-N 0 3 189.215 -2.314 20 0 AAADHN CC(C)[C@@H](O)CNC(=O)[C@@H](O)CN 1575476022 1170688157 /nfs/dbraw/zinc/68/81/57/1170688157.db2.gz YKWJYTDWCOCTSJ-BQBZGAKWSA-N 0 3 190.243 -1.561 20 0 AAADHN CC(C)[C@H](O)CNC(=O)[C@@H](O)CN 1575476024 1170688404 /nfs/dbraw/zinc/68/84/04/1170688404.db2.gz YKWJYTDWCOCTSJ-NKWVEPMBSA-N 0 3 190.243 -1.561 20 0 AAADHN CC(C)(CO)CNC(=O)[C@@H](O)CN 1575338505 1170688900 /nfs/dbraw/zinc/68/89/00/1170688900.db2.gz PHWSUNZIIPPVQX-LURJTMIESA-N 0 3 190.243 -1.559 20 0 AAADHN CC(C)(O)CCNC(=O)[C@@H](O)CN 1575380047 1170689269 /nfs/dbraw/zinc/68/92/69/1170689269.db2.gz QDKPOZGRDYWMIW-LURJTMIESA-N 0 3 190.243 -1.417 20 0 AAADHN C[C@@H](CCO)CNC(=O)[C@@H](O)CN 1575965942 1170690766 /nfs/dbraw/zinc/69/07/66/1170690766.db2.gz BJTDVRVCKAWPPF-BQBZGAKWSA-N 0 3 190.243 -1.559 20 0 AAADHN CC(C)[C@H](CO)NC(=O)[C@@H](O)CN 1575831471 1170691281 /nfs/dbraw/zinc/69/12/81/1170691281.db2.gz VJOLEOHKXMDWDY-BQBZGAKWSA-N 0 3 190.243 -1.561 20 0 AAADHN C[C@H](CCO)NC(=O)[C@@H](O)CN 1575966034 1170691348 /nfs/dbraw/zinc/69/13/48/1170691348.db2.gz CXFRRNZQDBRMSN-RITPCOANSA-N 0 3 176.216 -1.807 20 0 AAADHN C[C@@H](CCO)NC(=O)[C@@H](O)CN 1575966041 1170691369 /nfs/dbraw/zinc/69/13/69/1170691369.db2.gz CXFRRNZQDBRMSN-WDSKDSINSA-N 0 3 176.216 -1.807 20 0 AAADHN CC(C)[C@@H](CO)NC(=O)[C@@H](O)CN 1575820688 1170692348 /nfs/dbraw/zinc/69/23/48/1170692348.db2.gz VJOLEOHKXMDWDY-RQJHMYQMSA-N 0 3 190.243 -1.561 20 0 AAADHN C[C@H](CCO)CNC(=O)[C@@H](O)CN 1575965943 1170692402 /nfs/dbraw/zinc/69/24/02/1170692402.db2.gz BJTDVRVCKAWPPF-RQJHMYQMSA-N 0 3 190.243 -1.559 20 0 AAADHN C[C@@H](N)C(=O)N[C@@H](CO)c1ncc[nH]1 1576086051 1170693048 /nfs/dbraw/zinc/69/30/48/1170693048.db2.gz OWGQKICUAOLHBE-RITPCOANSA-N 0 3 198.226 -1.094 20 0 AAADHN C[C@@H](N)C(=O)NC[C@H](O)c1c[nH]cn1 1576086347 1170693102 /nfs/dbraw/zinc/69/31/02/1170693102.db2.gz QYBNXDTYZYLDMF-VDTYLAMSSA-N 0 3 198.226 -1.094 20 0 AAADHN C[C@H](N)C(=O)N[C@H](CO)c1ncc[nH]1 1576086047 1170693302 /nfs/dbraw/zinc/69/33/02/1170693302.db2.gz OWGQKICUAOLHBE-NTSWFWBYSA-N 0 3 198.226 -1.094 20 0 AAADHN C[C@H](N)C(=O)N1CC(O)(C(N)=O)C1 1576086070 1170693498 /nfs/dbraw/zinc/69/34/98/1170693498.db2.gz PDIRNDAUBVNRGS-BYPYZUCNSA-N 0 3 187.199 -2.608 20 0 AAADHN C[C@@H](N)C(=O)N1CC2(CNC(=O)O2)C1 1576084478 1170693603 /nfs/dbraw/zinc/69/36/03/1170693603.db2.gz CMVSOPIQEKSYKI-RXMQYKEDSA-N 0 3 199.210 -1.346 20 0 AAADHN C[C@H](N)C(=O)Nc1ccn(C)c(=O)n1 1576087473 1170693743 /nfs/dbraw/zinc/69/37/43/1170693743.db2.gz BCPCBORGEGTHSQ-YFKPBYRVSA-N 0 3 196.210 -1.100 20 0 AAADHN C[C@H](N)C(=O)N1CC2(CNC(=O)O2)C1 1576084479 1170694114 /nfs/dbraw/zinc/69/41/14/1170694114.db2.gz CMVSOPIQEKSYKI-YFKPBYRVSA-N 0 3 199.210 -1.346 20 0 AAADHN C[C@@H](N)C(=O)N1CC(NC2COC2)C1 1576086484 1170694372 /nfs/dbraw/zinc/69/43/72/1170694372.db2.gz SSPYJYCFLLPIHI-ZCFIWIBFSA-N 0 3 199.254 -1.467 20 0 AAADHN C[C@@H](N)C(=O)N[C@H](CO)c1ncc[nH]1 1576086048 1170694496 /nfs/dbraw/zinc/69/44/96/1170694496.db2.gz OWGQKICUAOLHBE-PHDIDXHHSA-N 0 3 198.226 -1.094 20 0 AAADHN C[C@@H](N)C(=O)Nc1ccn(C)c(=O)n1 1576087472 1170694732 /nfs/dbraw/zinc/69/47/32/1170694732.db2.gz BCPCBORGEGTHSQ-RXMQYKEDSA-N 0 3 196.210 -1.100 20 0 AAADHN C[C@H](N)C(=O)N[C@@H](CO)c1ncc[nH]1 1576086052 1170695054 /nfs/dbraw/zinc/69/50/54/1170695054.db2.gz OWGQKICUAOLHBE-WDSKDSINSA-N 0 3 198.226 -1.094 20 0 AAADHN C[C@H](N)C(=O)N1CC(NC2COC2)C1 1576086483 1170695081 /nfs/dbraw/zinc/69/50/81/1170695081.db2.gz SSPYJYCFLLPIHI-LURJTMIESA-N 0 3 199.254 -1.467 20 0 AAADHN C[C@@H](N)C(=O)NC[C@@H](O)c1c[nH]cn1 1576086346 1170695189 /nfs/dbraw/zinc/69/51/89/1170695189.db2.gz QYBNXDTYZYLDMF-IYSWYEEDSA-N 0 3 198.226 -1.094 20 0 AAADHN C[C@@H](NC(=O)[C@@H](O)CN)C(N)=O 1576218502 1170695927 /nfs/dbraw/zinc/69/59/27/1170695927.db2.gz VPGUBRLBCIIXAV-DMTCNVIQSA-N 0 3 175.188 -2.704 20 0 AAADHN C[C@H](NC(=O)CN)C1N=NC(=O)N1C 1576195159 1170696931 /nfs/dbraw/zinc/69/69/31/1170696931.db2.gz JXENJTRAKSANCT-BYPYZUCNSA-N 0 3 199.214 -1.343 20 0 AAADHN C[C@H](NC(=O)[C@@H](O)CN)C(N)=O 1576218516 1170697129 /nfs/dbraw/zinc/69/71/29/1170697129.db2.gz VPGUBRLBCIIXAV-IMJSIDKUSA-N 0 3 175.188 -2.704 20 0 AAADHN C[C@@H](NC(=O)CN)C1N=NC(=O)N1C 1576195160 1170697341 /nfs/dbraw/zinc/69/73/41/1170697341.db2.gz JXENJTRAKSANCT-SCSAIBSYSA-N 0 3 199.214 -1.343 20 0 AAADHN C[C@H](NC(=O)OC1CNC1)C(N)=O 1576219025 1170697676 /nfs/dbraw/zinc/69/76/76/1170697676.db2.gz YDURSEQXBRZXFE-BYPYZUCNSA-N 0 3 187.199 -1.442 20 0 AAADHN C[C@@H](NC(=O)OC1CNC1)C(N)=O 1576219027 1170698059 /nfs/dbraw/zinc/69/80/59/1170698059.db2.gz YDURSEQXBRZXFE-SCSAIBSYSA-N 0 3 187.199 -1.442 20 0 AAADHN C[C@@H](O)[C@H]1CN(C(=O)CN)CCO1 1576268658 1170699013 /nfs/dbraw/zinc/69/90/13/1170699013.db2.gz DFBOEGRNSZDLHO-RNFRBKRXSA-N 0 3 188.227 -1.447 20 0 AAADHN C[C@@H](O)[C@@H]1CN(C(=O)CN)CCO1 1576268659 1170699031 /nfs/dbraw/zinc/69/90/31/1170699031.db2.gz DFBOEGRNSZDLHO-RQJHMYQMSA-N 0 3 188.227 -1.447 20 0 AAADHN C[C@H](O)C[C@@H](C)NC(=O)[C@@H](O)CN 1576273848 1170699108 /nfs/dbraw/zinc/69/91/08/1170699108.db2.gz YXDWWGILDAPGCG-VQVTYTSYSA-N 0 3 190.243 -1.418 20 0 AAADHN C[C@H](O)C1(NC(=O)[C@@H](O)CN)CC1 1576269092 1170699330 /nfs/dbraw/zinc/69/93/30/1170699330.db2.gz LRVOAQBFPJXVQG-WDSKDSINSA-N 0 3 188.227 -1.664 20 0 AAADHN C[C@@H](C[C@@H](C)O)NC(=O)[C@@H](O)CN 1576273849 1170699596 /nfs/dbraw/zinc/69/95/96/1170699596.db2.gz YXDWWGILDAPGCG-XVMARJQXSA-N 0 3 190.243 -1.418 20 0 AAADHN C[C@H](O)C(C)(C)NC(=O)[C@@H](O)CN 1576264906 1170699863 /nfs/dbraw/zinc/69/98/63/1170699863.db2.gz LZAAJAAUIBYLLH-WDSKDSINSA-N 0 3 190.243 -1.418 20 0 AAADHN C[C@H](O)[C@H]1CN(C(=O)CN)CCO1 1576268657 1170699883 /nfs/dbraw/zinc/69/98/83/1170699883.db2.gz DFBOEGRNSZDLHO-NKWVEPMBSA-N 0 3 188.227 -1.447 20 0 AAADHN C[C@H](O)[C@@H]1CN(C(=O)CN)CCO1 1576268656 1170700490 /nfs/dbraw/zinc/70/04/90/1170700490.db2.gz DFBOEGRNSZDLHO-BQBZGAKWSA-N 0 3 188.227 -1.447 20 0 AAADHN C[C@@H](O)C1(NC(=O)[C@@H](O)CN)CC1 1576269091 1170700524 /nfs/dbraw/zinc/70/05/24/1170700524.db2.gz LRVOAQBFPJXVQG-RITPCOANSA-N 0 3 188.227 -1.664 20 0 AAADHN C[C@H](O)C[C@H](C)NC(=O)[C@@H](O)CN 1576273846 1170700537 /nfs/dbraw/zinc/70/05/37/1170700537.db2.gz YXDWWGILDAPGCG-ACZMJKKPSA-N 0 3 190.243 -1.418 20 0 AAADHN C[C@@H](O)C(C)(C)NC(=O)[C@@H](O)CN 1576264905 1170700763 /nfs/dbraw/zinc/70/07/63/1170700763.db2.gz LZAAJAAUIBYLLH-RITPCOANSA-N 0 3 190.243 -1.418 20 0 AAADHN C[C@@H](O)C[C@@H](C)NC(=O)[C@@H](O)CN 1576273847 1170700977 /nfs/dbraw/zinc/70/09/77/1170700977.db2.gz YXDWWGILDAPGCG-QYNIQEEDSA-N 0 3 190.243 -1.418 20 0 AAADHN C[C@@H]1CC(=O)NN1C(=O)[C@@H](O)CN 1576582152 1170703020 /nfs/dbraw/zinc/70/30/20/1170703020.db2.gz HXEAVNSHEAVENK-UHNVWZDZSA-N 0 3 187.199 -2.042 20 0 AAADHN C[C@]1(CNC(=O)CN)CCC(=O)N1 1576510128 1170703496 /nfs/dbraw/zinc/70/34/96/1170703496.db2.gz RGWWFNMFUFBGOC-MRVPVSSYSA-N 0 3 185.227 -1.270 20 0 AAADHN C[C@H]1CC(=O)NN1C(=O)[C@@H](O)CN 1576582153 1170703784 /nfs/dbraw/zinc/70/37/84/1170703784.db2.gz HXEAVNSHEAVENK-WHFBIAKZSA-N 0 3 187.199 -2.042 20 0 AAADHN C[C@@]1(CNC(=O)CN)CCC(=O)N1 1576510129 1170704639 /nfs/dbraw/zinc/70/46/39/1170704639.db2.gz RGWWFNMFUFBGOC-QMMMGPOBSA-N 0 3 185.227 -1.270 20 0 AAADHN CCC(=O)CNC(=O)[C@@H](O)CN 1576923891 1170709947 /nfs/dbraw/zinc/70/99/47/1170709947.db2.gz UFRKDRNXRUXHIS-LURJTMIESA-N 0 3 174.200 -1.599 20 0 AAADHN CC[C@@H](O)CCNC(=O)[C@@H](O)CN 1577182615 1170712419 /nfs/dbraw/zinc/71/24/19/1170712419.db2.gz QEYXRCYXGKQQFH-RQJHMYQMSA-N 0 3 190.243 -1.417 20 0 AAADHN CC[C@H](O)CCNC(=O)[C@@H](O)CN 1577182613 1170712568 /nfs/dbraw/zinc/71/25/68/1170712568.db2.gz QEYXRCYXGKQQFH-BQBZGAKWSA-N 0 3 190.243 -1.417 20 0 AAADHN CC[C@H](CO)NC(=O)[C@@H](O)CN 1577089787 1170713830 /nfs/dbraw/zinc/71/38/30/1170713830.db2.gz NGOZGNGXXQAAHW-RITPCOANSA-N 0 3 176.216 -1.807 20 0 AAADHN CC[C@H](CCO)NC(=O)[C@@H](O)CN 1577077833 1170714162 /nfs/dbraw/zinc/71/41/62/1170714162.db2.gz YAQIGZDDVRYMHR-RQJHMYQMSA-N 0 3 190.243 -1.417 20 0 AAADHN CC[C@@H](CO)NC(=O)[C@@H](O)CN 1577089810 1170714501 /nfs/dbraw/zinc/71/45/01/1170714501.db2.gz NGOZGNGXXQAAHW-WDSKDSINSA-N 0 3 176.216 -1.807 20 0 AAADHN CC[C@@H](CCO)NC(=O)[C@@H](O)CN 1577077832 1170714526 /nfs/dbraw/zinc/71/45/26/1170714526.db2.gz YAQIGZDDVRYMHR-BQBZGAKWSA-N 0 3 190.243 -1.417 20 0 AAADHN CCC[C@@H](O)CNC(=O)[C@@H](O)CN 1577369241 1170716154 /nfs/dbraw/zinc/71/61/54/1170716154.db2.gz ODWQXLILXDJQOR-RQJHMYQMSA-N 0 3 190.243 -1.417 20 0 AAADHN CCC[C@H](O)CNC(=O)[C@@H](O)CN 1577369240 1170716628 /nfs/dbraw/zinc/71/66/28/1170716628.db2.gz ODWQXLILXDJQOR-BQBZGAKWSA-N 0 3 190.243 -1.417 20 0 AAADHN CCO[C@@H]1COC[C@H]1NC(=O)CN 1578158610 1170719360 /nfs/dbraw/zinc/71/93/60/1170719360.db2.gz JIZKCVHHXGMYAN-RNFRBKRXSA-N 0 3 188.227 -1.135 20 0 AAADHN CN(C)C(=O)[C@@H]1CCN(C(=O)CN)C1 1578397337 1170722945 /nfs/dbraw/zinc/72/29/45/1170722945.db2.gz LGGQVSAZHMMMFB-SSDOTTSWSA-N 0 3 199.254 -1.118 20 0 AAADHN CC[C@@H](NC(=O)[C@@H](O)CN)C(N)=O 1578225519 1170721327 /nfs/dbraw/zinc/72/13/27/1170721327.db2.gz FKHZPZZFPSWGMN-UHNVWZDZSA-N 0 3 189.215 -2.314 20 0 AAADHN CN(C)C(=O)CNC(=O)[C@@H](O)CN 1578399823 1170722471 /nfs/dbraw/zinc/72/24/71/1170722471.db2.gz FUZXINLYIXWFQT-YFKPBYRVSA-N 0 3 189.215 -2.490 20 0 AAADHN CN(C)C(=O)[C@H]1CCN(C(=O)CN)C1 1578397338 1170723264 /nfs/dbraw/zinc/72/32/64/1170723264.db2.gz LGGQVSAZHMMMFB-ZETCQYMHSA-N 0 3 199.254 -1.118 20 0 AAADHN CN(C(=O)[C@@H](O)CN)c1cn[nH]c1 1578385601 1170723805 /nfs/dbraw/zinc/72/38/05/1170723805.db2.gz TYYUTODGVVNHBM-LURJTMIESA-N 0 3 184.199 -1.308 20 0 AAADHN CCn1nnnc1[N-]C(=O)[C@H]1CC[NH2+]1 1578367164 1170724244 /nfs/dbraw/zinc/72/42/44/1170724244.db2.gz QGTOVIVERHOKEW-RXMQYKEDSA-N 0 3 196.214 -1.007 20 0 AAADHN CN(CC(N)=O)C(=O)[C@@H](O)CN 1578442121 1170724850 /nfs/dbraw/zinc/72/48/50/1170724850.db2.gz MXZGAQXJVQOKLV-BYPYZUCNSA-N 0 3 175.188 -2.750 20 0 AAADHN CNC(=O)[C@H](C)NC(=O)[C@@H](O)CN 1578545478 1170724863 /nfs/dbraw/zinc/72/48/63/1170724863.db2.gz DJEZIYOPPWLTHM-WHFBIAKZSA-N 0 3 189.215 -2.443 20 0 AAADHN CN(Cc1cn[nH]c1)C(=O)[C@@H](O)CN 1578500310 1170725417 /nfs/dbraw/zinc/72/54/17/1170725417.db2.gz DNERZQIAOMZVJF-ZETCQYMHSA-N 0 3 198.226 -1.312 20 0 AAADHN CNC(=O)CN(C)C(=O)[C@@H](O)CN 1578555550 1170725474 /nfs/dbraw/zinc/72/54/74/1170725474.db2.gz YNQMANWNTHWFJH-YFKPBYRVSA-N 0 3 189.215 -2.490 20 0 AAADHN CN(CC(N)=O)C(=O)OC1CNC1 1578442148 1170725552 /nfs/dbraw/zinc/72/55/52/1170725552.db2.gz NPUUKPALQKJRCV-UHFFFAOYSA-N 0 3 187.199 -1.488 20 0 AAADHN C[NH2+]CC(=O)NCc1n[n-]c(CO)n1 1578616437 1170725579 /nfs/dbraw/zinc/72/55/79/1170725579.db2.gz NYKJPBHBOWVUEU-UHFFFAOYSA-N 0 3 199.214 -1.867 20 0 AAADHN C[NH2+]CC(=O)NCc1nc(CO)n[n-]1 1578616437 1170725581 /nfs/dbraw/zinc/72/55/81/1170725581.db2.gz NYKJPBHBOWVUEU-UHFFFAOYSA-N 0 3 199.214 -1.867 20 0 AAADHN CN(CCC(N)=O)C(=O)[C@@H](O)CN 1578462232 1170725781 /nfs/dbraw/zinc/72/57/81/1170725781.db2.gz MQNGTXVSDWQZKL-YFKPBYRVSA-N 0 3 189.215 -2.360 20 0 AAADHN CNC(=O)CCNC(=O)[C@@H](O)CN 1578552890 1170725915 /nfs/dbraw/zinc/72/59/15/1170725915.db2.gz FVNHDYHKTHDPRY-YFKPBYRVSA-N 0 3 189.215 -2.442 20 0 AAADHN CN(Cc1cc[nH]n1)C(=O)[C@@H](O)CN 1578486187 1170725969 /nfs/dbraw/zinc/72/59/69/1170725969.db2.gz WSQWRNZBDXEEHO-ZETCQYMHSA-N 0 3 198.226 -1.312 20 0 AAADHN CNC(=O)CNC(=O)[C@@H](O)CN 1578554888 1170725980 /nfs/dbraw/zinc/72/59/80/1170725980.db2.gz SNFSRWLOAOHSLZ-BYPYZUCNSA-N 0 3 175.188 -2.832 20 0 AAADHN CNC(=O)[C@@H](C)NC(=O)[C@@H](O)CN 1578545477 1170726352 /nfs/dbraw/zinc/72/63/52/1170726352.db2.gz DJEZIYOPPWLTHM-UHNVWZDZSA-N 0 3 189.215 -2.443 20 0 AAADHN CN(Cc1ncc[nH]1)C(=O)[C@@H](O)CN 1578503974 1170726433 /nfs/dbraw/zinc/72/64/33/1170726433.db2.gz DQGSKMDPTUDSBT-LURJTMIESA-N 0 3 198.226 -1.312 20 0 AAADHN COC(=O)[C@](C)(CO)NC(=O)CN 1578768341 1170727497 /nfs/dbraw/zinc/72/74/97/1170727497.db2.gz CBHXBZBWHCJZGC-ZETCQYMHSA-N 0 3 190.199 -2.015 20 0 AAADHN COC(=O)[C@H](C)NC(=O)[C@@H](O)CN 1578846077 1170727936 /nfs/dbraw/zinc/72/79/36/1170727936.db2.gz QWESDCQALDYNJP-WHFBIAKZSA-N 0 3 190.199 -2.016 20 0 AAADHN COC(=O)[C@@H](C)NC(=O)[C@@H](O)CN 1578829473 1170728817 /nfs/dbraw/zinc/72/88/17/1170728817.db2.gz QWESDCQALDYNJP-UHNVWZDZSA-N 0 3 190.199 -2.016 20 0 AAADHN COC(=O)CN(C)C(=O)[C@@H](O)CN 1578810826 1170729164 /nfs/dbraw/zinc/72/91/64/1170729164.db2.gz BZIMKKXBWBFJEI-YFKPBYRVSA-N 0 3 190.199 -2.063 20 0 AAADHN COC(=O)[C@@](C)(CO)NC(=O)CN 1578768339 1170729257 /nfs/dbraw/zinc/72/92/57/1170729257.db2.gz CBHXBZBWHCJZGC-SSDOTTSWSA-N 0 3 190.199 -2.015 20 0 AAADHN CO[C@@H]1COC[C@H]1NC(=O)[C@@H](C)N 1579125755 1170730915 /nfs/dbraw/zinc/73/09/15/1170730915.db2.gz WCEAGPCGGHSNLG-FSDSQADBSA-N 0 3 188.227 -1.136 20 0 AAADHN CO[C@@H](CN)C(=O)Nn1ccnn1 1579113002 1170730273 /nfs/dbraw/zinc/73/02/73/1170730273.db2.gz BOPXWXUUJUPTSR-YFKPBYRVSA-N 0 3 185.187 -1.678 20 0 AAADHN CO[C@@H](CN)C(=O)N1CC=C(N)N1 1579110610 1170730736 /nfs/dbraw/zinc/73/07/36/1170730736.db2.gz AMBVYJOAEGMFLV-YFKPBYRVSA-N 0 3 186.215 -1.893 20 0 AAADHN COCCNCC(=O)Nn1cnnc1 1579044226 1170730811 /nfs/dbraw/zinc/73/08/11/1170730811.db2.gz CJOKMWYICVLJBI-UHFFFAOYSA-N 0 3 199.214 -1.416 20 0 AAADHN COC[C@H](N)C(=O)Nc1c[nH]nn1 1579086859 1170731011 /nfs/dbraw/zinc/73/10/11/1170731011.db2.gz HTXGSKZSQXGZCB-BYPYZUCNSA-N 0 3 185.187 -1.283 20 0 AAADHN CO[C@@H](CN)C(=O)Nc1cnnn1C 1579113238 1170731576 /nfs/dbraw/zinc/73/15/76/1170731576.db2.gz MMBBOIIGTUDOCN-YFKPBYRVSA-N 0 3 199.214 -1.273 20 0 AAADHN CO[C@@H](CN)C(=O)Nn1cnnc1 1579113028 1170731824 /nfs/dbraw/zinc/73/18/24/1170731824.db2.gz FBINJHXLZRIGSL-YFKPBYRVSA-N 0 3 185.187 -1.678 20 0 AAADHN COC[C@H](CO)NC(=O)[C@@H](O)CN 1578961793 1170731911 /nfs/dbraw/zinc/73/19/11/1170731911.db2.gz SVDZHNBMVGWECV-WDSKDSINSA-N 0 3 192.215 -2.571 20 0 AAADHN COC[C@@H](CO)NC(=O)[C@@H](O)CN 1578961792 1170732240 /nfs/dbraw/zinc/73/22/40/1170732240.db2.gz SVDZHNBMVGWECV-RITPCOANSA-N 0 3 192.215 -2.571 20 0 AAADHN COC[C@H](O)CNC(=O)[C@@H](O)CN 1579090488 1170733002 /nfs/dbraw/zinc/73/30/02/1170733002.db2.gz OWCZKZMGECZQPI-RITPCOANSA-N 0 3 192.215 -2.571 20 0 AAADHN CO[C@@H](CN)C(=O)Nc1ncn(C)n1 1579113373 1170733488 /nfs/dbraw/zinc/73/34/88/1170733488.db2.gz UCUKGFBDDCUOCK-YFKPBYRVSA-N 0 3 199.214 -1.273 20 0 AAADHN CO[C@@H]1COC[C@H]1NC(=O)[C@H](C)N 1579125758 1170733921 /nfs/dbraw/zinc/73/39/21/1170733921.db2.gz WCEAGPCGGHSNLG-RRKCRQDMSA-N 0 3 188.227 -1.136 20 0 AAADHN CO[C@@H](CN)C(=O)N[C@@H]1CC[C@H]1O 1579113211 1170734394 /nfs/dbraw/zinc/73/43/94/1170734394.db2.gz MCDCEBPGKOBECL-QYNIQEEDSA-N 0 3 188.227 -1.400 20 0 AAADHN CO[C@@H]1COC[C@@H]1NC(=O)CN 1579126553 1170735151 /nfs/dbraw/zinc/73/51/51/1170735151.db2.gz YOXZKHLETWGQHI-NTSWFWBYSA-N 0 3 174.200 -1.525 20 0 AAADHN CO[C@@]1(C)C[C@H]1NC(=O)[C@@H](O)CN 1579130668 1170735169 /nfs/dbraw/zinc/73/51/69/1170735169.db2.gz ZGKICYQJIRFVOR-BBVRLYRLSA-N 0 3 188.227 -1.400 20 0 AAADHN Cc1c(NC(=O)[C@@H](O)CN)nnn1C 1579541882 1170736250 /nfs/dbraw/zinc/73/62/50/1170736250.db2.gz IULZVHXTKTYPIJ-YFKPBYRVSA-N 0 3 199.214 -1.618 20 0 AAADHN C[C@H]1[C@@H](O)CCN1C(=O)[C@@H](O)CN 1579508217 1170736438 /nfs/dbraw/zinc/73/64/38/1170736438.db2.gz XZCPTJDOWKVFGO-ACZMJKKPSA-N 0 3 188.227 -1.712 20 0 AAADHN C[C@H](O)CCNC(=O)[C@@H](O)CN 1579485940 1170736537 /nfs/dbraw/zinc/73/65/37/1170736537.db2.gz ZJQMNGFKGMAZLD-WDSKDSINSA-N 0 3 176.216 -1.807 20 0 AAADHN C[C@]1(O)C[C@@H](NC(=O)[C@@H](O)CN)C1 1579509808 1170736598 /nfs/dbraw/zinc/73/65/98/1170736598.db2.gz IVPKNNLIPABOSR-VMHSAVOQSA-N 0 3 188.227 -1.664 20 0 AAADHN C[C@H](N)C(=O)Nn1cnnc1 1579477673 1170737060 /nfs/dbraw/zinc/73/70/60/1170737060.db2.gz MYXSKBTUANFNRJ-BYPYZUCNSA-N 0 3 155.161 -1.305 20 0 AAADHN Cc1c(NC(=O)[C@@H](O)CN)cnn1C 1579542409 1170738420 /nfs/dbraw/zinc/73/84/20/1170738420.db2.gz UURPGCWWBGHJRW-ZETCQYMHSA-N 0 3 198.226 -1.013 20 0 AAADHN C[C@H](NC(=O)[C@@H](O)CN)C(C)(C)O 1579482542 1170739302 /nfs/dbraw/zinc/73/93/02/1170739302.db2.gz JDCWDKHKWRIMBD-WDSKDSINSA-N 0 3 190.243 -1.418 20 0 AAADHN Cc1oncc1CNC(=O)[C@@H](O)CN 1579930361 1170739909 /nfs/dbraw/zinc/73/99/09/1170739909.db2.gz KVCWOSYERAFESS-ZETCQYMHSA-N 0 3 199.210 -1.081 20 0 AAADHN Cn1cc(NC(=O)[C@@H](O)CN)nn1 1579964742 1170740092 /nfs/dbraw/zinc/74/00/92/1170740092.db2.gz PVHPDQFGQCHDTF-BYPYZUCNSA-N 0 3 185.187 -1.927 20 0 AAADHN Cc1cc(CNC(=O)[C@@H](O)CN)on1 1579601769 1170740344 /nfs/dbraw/zinc/74/03/44/1170740344.db2.gz ZTFIPROARPCEIL-ZETCQYMHSA-N 0 3 199.210 -1.081 20 0 AAADHN Cc1c[nH]c(NC(=O)[C@@H](O)CN)n1 1579822044 1170740458 /nfs/dbraw/zinc/74/04/58/1170740458.db2.gz CJRLWWWKKFXWAK-YFKPBYRVSA-N 0 3 184.199 -1.024 20 0 AAADHN Cn1cc(CNC(=O)[C@@H](O)CN)nn1 1579964127 1170740557 /nfs/dbraw/zinc/74/05/57/1170740557.db2.gz JRACSHIEWGDJNS-LURJTMIESA-N 0 3 199.214 -2.249 20 0 AAADHN Cc1n[nH]cc1CNC(=O)[C@@H](O)CN 1579839980 1170741171 /nfs/dbraw/zinc/74/11/71/1170741171.db2.gz UDQJSTIMOVJUQI-ZETCQYMHSA-N 0 3 198.226 -1.346 20 0 AAADHN Cc1cc(NC(=O)[C@@H](O)CN)n[nH]1 1579633195 1170741195 /nfs/dbraw/zinc/74/11/95/1170741195.db2.gz YNOMJPSXXLVYQU-YFKPBYRVSA-N 0 3 184.199 -1.024 20 0 AAADHN Cc1cc(NC(=O)[C@@H](O)CN)n(C)n1 1579632742 1170741220 /nfs/dbraw/zinc/74/12/20/1170741220.db2.gz OEFHCJUIVRZHNM-LURJTMIESA-N 0 3 198.226 -1.013 20 0 AAADHN Cc1nn(C)cc1NC(=O)[C@@H](O)CN 1579892658 1170741594 /nfs/dbraw/zinc/74/15/94/1170741594.db2.gz BFCHCSCUWQHVPC-ZETCQYMHSA-N 0 3 198.226 -1.013 20 0 AAADHN Cc1nnc(CNC(=O)[C@@H](O)CN)[nH]1 1579837831 1170741757 /nfs/dbraw/zinc/74/17/57/1170741757.db2.gz NEWHYGUYGIAUFG-YFKPBYRVSA-N 0 3 199.214 -1.951 20 0 AAADHN Cc1ncc(CNC(=O)[C@@H](O)CN)o1 1579878684 1170741891 /nfs/dbraw/zinc/74/18/91/1170741891.db2.gz WEFAUVJJZQZZHH-ZETCQYMHSA-N 0 3 199.210 -1.081 20 0 AAADHN Cc1ncoc1CNC(=O)[C@@H](O)CN 1579887998 1170741995 /nfs/dbraw/zinc/74/19/95/1170741995.db2.gz MCCRUVQFTSCWEI-LURJTMIESA-N 0 3 199.210 -1.081 20 0 AAADHN Cc1nocc1CNC(=O)[C@@H](O)CN 1579923740 1170742056 /nfs/dbraw/zinc/74/20/56/1170742056.db2.gz JGXDDNGJJXYUND-ZETCQYMHSA-N 0 3 199.210 -1.081 20 0 AAADHN Cn1cc(CNC(=O)[C@@H](O)CN)cn1 1579964861 1170742090 /nfs/dbraw/zinc/74/20/90/1170742090.db2.gz VRYPMIWUGDUMSV-ZETCQYMHSA-N 0 3 198.226 -1.644 20 0 AAADHN Cn1cc(NC(=O)[C@@H](O)CN)cn1 1579964043 1170742176 /nfs/dbraw/zinc/74/21/76/1170742176.db2.gz FDVCZBMAKMICGM-LURJTMIESA-N 0 3 184.199 -1.322 20 0 AAADHN Cc1cnn(C)c1NC(=O)[C@@H](O)CN 1579826486 1170742614 /nfs/dbraw/zinc/74/26/14/1170742614.db2.gz NNJKUNXHZOWSLP-LURJTMIESA-N 0 3 198.226 -1.013 20 0 AAADHN Cc1cnc(CNC(=O)[C@@H](O)CN)o1 1579823544 1170742824 /nfs/dbraw/zinc/74/28/24/1170742824.db2.gz RFAZGIGCTPUZNM-LURJTMIESA-N 0 3 199.210 -1.081 20 0 AAADHN Cc1cc(CNC(=O)[C@@H](O)CN)no1 1579601735 1170742838 /nfs/dbraw/zinc/74/28/38/1170742838.db2.gz YNNWSXQECHHTFM-ZETCQYMHSA-N 0 3 199.210 -1.081 20 0 AAADHN Cc1nnc(C2CN(C(=O)CN)C2)[nH]1 1579853150 1170743019 /nfs/dbraw/zinc/74/30/19/1170743019.db2.gz QGKTVWTWSJBDPF-UHFFFAOYSA-N 0 3 195.226 -1.002 20 0 AAADHN Cc1n[nH]nc1NC(=O)[C@@H](O)CN 1579895050 1170743180 /nfs/dbraw/zinc/74/31/80/1170743180.db2.gz UAESBYXNWAVEBA-BYPYZUCNSA-N 0 3 185.187 -1.629 20 0 AAADHN Cc1ocnc1CNC(=O)[C@@H](O)CN 1579931095 1170743418 /nfs/dbraw/zinc/74/34/18/1170743418.db2.gz GAJBXFIDEHHSOS-ZETCQYMHSA-N 0 3 199.210 -1.081 20 0 AAADHN NC(=O)C1(O)CN(C(=O)C2(N)CC2)C1 1580086716 1170744201 /nfs/dbraw/zinc/74/42/01/1170744201.db2.gz OQGDGFBNWSHIJS-UHFFFAOYSA-N 0 3 199.210 -2.464 20 0 AAADHN Cn1ccc(NC(=O)[C@@H](O)CN)n1 1579972674 1170744397 /nfs/dbraw/zinc/74/43/97/1170744397.db2.gz JQOZTTAVXGQFQO-YFKPBYRVSA-N 0 3 184.199 -1.322 20 0 AAADHN Cn1nnc(NC(=O)[C@@H](O)CN)n1 1580015291 1170744955 /nfs/dbraw/zinc/74/49/55/1170744955.db2.gz AVRMQXCAZOTJJG-VKHMYHEASA-N 0 3 186.175 -2.532 20 0 AAADHN Cn1nccc1NC(=O)[C@@H](O)CN 1580012751 1170744634 /nfs/dbraw/zinc/74/46/34/1170744634.db2.gz FMRXVRNPMMZSDQ-YFKPBYRVSA-N 0 3 184.199 -1.322 20 0 AAADHN Cn1ccc(CNC(=O)[C@@H](O)CN)n1 1579972581 1170744677 /nfs/dbraw/zinc/74/46/77/1170744677.db2.gz HAJHLBOVCYLFBA-ZETCQYMHSA-N 0 3 198.226 -1.644 20 0 AAADHN Cn1cnc(NC(=O)[C@@H](O)CN)n1 1579982253 1170744785 /nfs/dbraw/zinc/74/47/85/1170744785.db2.gz AJUMPRRPIUOIMY-BYPYZUCNSA-N 0 3 185.187 -1.927 20 0 AAADHN Cn1cncc1[C@H](CO)NC(=O)CN 1579985294 1170745030 /nfs/dbraw/zinc/74/50/30/1170745030.db2.gz WNHMHSXCJUMEBK-LURJTMIESA-N 0 3 198.226 -1.472 20 0 AAADHN Cn1cncc1[C@@H](CO)NC(=O)CN 1579985295 1170745275 /nfs/dbraw/zinc/74/52/75/1170745275.db2.gz WNHMHSXCJUMEBK-ZCFIWIBFSA-N 0 3 198.226 -1.472 20 0 AAADHN Cn1cnc(CNC(=O)[C@@H](O)CN)c1 1579982897 1170745351 /nfs/dbraw/zinc/74/53/51/1170745351.db2.gz YWVFALWZJLQOQW-ZETCQYMHSA-N 0 3 198.226 -1.644 20 0 AAADHN NC(=O)C1(NC(=O)OC2CNC2)CC1 1580085184 1170745416 /nfs/dbraw/zinc/74/54/16/1170745416.db2.gz VFNUCVZRDKHDIM-UHFFFAOYSA-N 0 3 199.210 -1.298 20 0 AAADHN Cn1nncc1CNC(=O)[C@@H](O)CN 1580016962 1170745644 /nfs/dbraw/zinc/74/56/44/1170745644.db2.gz GRNPDLHPCAKWAW-LURJTMIESA-N 0 3 199.214 -2.249 20 0 AAADHN NC(=O)CCNC(=O)OC1CNC1 1580091507 1170746187 /nfs/dbraw/zinc/74/61/87/1170746187.db2.gz QUTPNFLFOFQPOU-UHFFFAOYSA-N 0 3 187.199 -1.440 20 0 AAADHN Cn1[nH]cnc1=NC(=O)[C@@H](O)CN 1580013291 1170746287 /nfs/dbraw/zinc/74/62/87/1170746287.db2.gz OWYXERSCKMZFQR-BYPYZUCNSA-N 0 3 185.187 -2.505 20 0 AAADHN Cn1cnnc1CNC(=O)[C@@H](O)CN 1579985677 1170746414 /nfs/dbraw/zinc/74/64/14/1170746414.db2.gz FQNFWCFHINSEMS-YFKPBYRVSA-N 0 3 199.214 -2.249 20 0 AAADHN Cn1ccnc1CNC(=O)[C@@H](O)CN 1579981365 1170746586 /nfs/dbraw/zinc/74/65/86/1170746586.db2.gz COFSDKPUEKVOPP-LURJTMIESA-N 0 3 198.226 -1.644 20 0 AAADHN Cn1cnc(CNC(=O)[C@@H](O)CN)n1 1579982909 1170747250 /nfs/dbraw/zinc/74/72/50/1170747250.db2.gz ZIUBOUDOBHINBO-YFKPBYRVSA-N 0 3 199.214 -2.249 20 0 AAADHN Cn1ncc(CNC(=O)[C@@H](O)CN)n1 1580004421 1170747329 /nfs/dbraw/zinc/74/73/29/1170747329.db2.gz LUVULWXUMOOKME-LURJTMIESA-N 0 3 199.214 -2.249 20 0 AAADHN NCC(=O)N[C@@H]1CC[C@H](C(N)=O)C1 1580214403 1170748043 /nfs/dbraw/zinc/74/80/43/1170748043.db2.gz WQWAXCKWAULFEE-NTSWFWBYSA-N 0 3 185.227 -1.285 20 0 AAADHN NCC(=O)N[C@@H](CO)C(F)(F)F 1580212896 1170748301 /nfs/dbraw/zinc/74/83/01/1170748301.db2.gz FPFAMULGYGTZDW-VKHMYHEASA-N 0 3 186.133 -1.016 20 0 AAADHN NCC(=O)N[C@@H](CO)c1ncc[nH]1 1580210537 1170748786 /nfs/dbraw/zinc/74/87/86/1170748786.db2.gz IWIPLXXXGPOPCN-YFKPBYRVSA-N 0 3 184.199 -1.482 20 0 AAADHN NCC(=O)N[C@@H](CO)[C@@H]1CCOC1 1580210265 1170748879 /nfs/dbraw/zinc/74/88/79/1170748879.db2.gz FWLZNOZRXWCAMO-RQJHMYQMSA-N 0 3 188.227 -1.541 20 0 AAADHN NCC(=O)N1CC(NC2COC2)C1 1580206635 1170749591 /nfs/dbraw/zinc/74/95/91/1170749591.db2.gz JNSXAJHMKHBACG-UHFFFAOYSA-N 0 3 185.227 -1.856 20 0 AAADHN NCC(=O)N1CC(O)(C(N)=O)C1 1580207230 1170749986 /nfs/dbraw/zinc/74/99/86/1170749986.db2.gz ROHRJYDUZSYINF-UHFFFAOYSA-N 0 3 173.172 -2.996 20 0 AAADHN NCC(=O)N[C@H](CO)c1ncc[nH]1 1580210536 1170750312 /nfs/dbraw/zinc/75/03/12/1170750312.db2.gz IWIPLXXXGPOPCN-RXMQYKEDSA-N 0 3 184.199 -1.482 20 0 AAADHN NCC(=O)N[C@@H]1C[C@H](O)[C@H](O)C1 1580210712 1170750329 /nfs/dbraw/zinc/75/03/29/1170750329.db2.gz MSRWGUOQGRHTKS-FPFOFBBKSA-N 0 3 174.200 -2.055 20 0 AAADHN NCC(=O)NC1CC(CO)(CO)C1 1580210750 1170750339 /nfs/dbraw/zinc/75/03/39/1170750339.db2.gz PGCNKUCTEUWVRD-UHFFFAOYSA-N 0 3 188.227 -1.805 20 0 AAADHN NCC(=O)N[C@H](CO)[C@@H]1CCOC1 1580210264 1170750512 /nfs/dbraw/zinc/75/05/12/1170750512.db2.gz FWLZNOZRXWCAMO-RNFRBKRXSA-N 0 3 188.227 -1.541 20 0 AAADHN NC1(CC(=O)Nc2cn[nH]n2)COC1 1580144163 1170750798 /nfs/dbraw/zinc/75/07/98/1170750798.db2.gz MCJOVMPRPCRREF-UHFFFAOYSA-N 0 3 197.198 -1.139 20 0 AAADHN NCC(=O)N1CC2(CNC(=O)O2)C1 1580206142 1170751194 /nfs/dbraw/zinc/75/11/94/1170751194.db2.gz CTVPLIHKMOFAKH-UHFFFAOYSA-N 0 3 185.183 -1.734 20 0 AAADHN NCC(=O)N[C@@H](CO)[C@H]1CCOC1 1580210255 1170751231 /nfs/dbraw/zinc/75/12/31/1170751231.db2.gz FWLZNOZRXWCAMO-BQBZGAKWSA-N 0 3 188.227 -1.541 20 0 AAADHN NCC(=O)N[C@H](CO)[C@H]1CCOC1 1580210262 1170751595 /nfs/dbraw/zinc/75/15/95/1170751595.db2.gz FWLZNOZRXWCAMO-NKWVEPMBSA-N 0 3 188.227 -1.541 20 0 AAADHN NCC(=O)N1CC[C@@H](O)[C@@H](O)C1 1580211051 1170751649 /nfs/dbraw/zinc/75/16/49/1170751649.db2.gz VJOJDYNIULMFKQ-RITPCOANSA-N 0 3 174.200 -2.101 20 0 AAADHN NCC(=O)N[C@H]1C[C@H](O)[C@H](O)C1 1580210713 1170751659 /nfs/dbraw/zinc/75/16/59/1170751659.db2.gz MSRWGUOQGRHTKS-STNDOWJSSA-N 0 3 174.200 -2.055 20 0 AAADHN NC[C@H](O)C(=O)NCCn1ccnn1 1580328877 1170751973 /nfs/dbraw/zinc/75/19/73/1170751973.db2.gz QRSIFHPSMAICDB-LURJTMIESA-N 0 3 199.214 -2.286 20 0 AAADHN NC[C@H](O)C(=O)NCc1cnccn1 1580328668 1170752091 /nfs/dbraw/zinc/75/20/91/1170752091.db2.gz KQRPPAKQRRZKLK-ZETCQYMHSA-N 0 3 196.210 -1.588 20 0 AAADHN NC[C@H](O)C(=O)Nc1cn[nH]c1 1580328181 1170752150 /nfs/dbraw/zinc/75/21/50/1170752150.db2.gz GBXUJTARVTZBRH-YFKPBYRVSA-N 0 3 170.172 -1.332 20 0 AAADHN NC[C@H](O)C(=O)N[C@H]1C[C@@H](O)C1 1580328263 1170752169 /nfs/dbraw/zinc/75/21/69/1170752169.db2.gz CMSBJUZPLMFZAJ-JKUQZMGJSA-N 0 3 174.200 -2.055 20 0 AAADHN NC[C@H](O)C(=O)N[C@H]1CCOC1=O 1580328883 1170752279 /nfs/dbraw/zinc/75/22/79/1170752279.db2.gz QULQHWBETLRCED-WHFBIAKZSA-N 0 3 188.183 -2.262 20 0 AAADHN NC[C@H](O)C(=O)NCc1cc[nH]n1 1580328278 1170752261 /nfs/dbraw/zinc/75/22/61/1170752261.db2.gz DCVLNKSVACAHNP-LURJTMIESA-N 0 3 184.199 -1.655 20 0 AAADHN NC[C@H](O)C(=O)NCCc1cc[nH]n1 1580328813 1170752297 /nfs/dbraw/zinc/75/22/97/1170752297.db2.gz OLAYYRCMJZAKPB-ZETCQYMHSA-N 0 3 198.226 -1.612 20 0 AAADHN NC[C@H](O)C(=O)NC1CC(=O)C1 1580325861 1170752312 /nfs/dbraw/zinc/75/23/12/1170752312.db2.gz QKRXMQWPQBZRMX-LURJTMIESA-N 0 3 172.184 -1.846 20 0 AAADHN N[C@@H]1CN(C(=O)CO)CC[C@H]1F 1580390926 1170752395 /nfs/dbraw/zinc/75/23/95/1170752395.db2.gz MYQCCIQVCWVHOT-PHDIDXHHSA-N 0 3 176.191 -1.124 20 0 AAADHN NC[C@H](O)C(=O)N[C@H]1C[C@@H](CO)C1 1580328896 1170752433 /nfs/dbraw/zinc/75/24/33/1170752433.db2.gz RLRLGWYMNNIRAM-XVMARJQXSA-N 0 3 188.227 -1.807 20 0 AAADHN NC[C@H](O)C(=O)NC[C@H]1COCO1 1580328404 1170752466 /nfs/dbraw/zinc/75/24/66/1170752466.db2.gz FZXJAKFTILZRIP-WDSKDSINSA-N 0 3 190.199 -2.205 20 0 AAADHN NC[C@H](O)C(=O)N[C@H]1CNC(=O)C1 1580328530 1170752566 /nfs/dbraw/zinc/75/25/66/1170752566.db2.gz JMAURSXPLYFEFB-UHNVWZDZSA-N 0 3 187.199 -2.689 20 0 AAADHN NC[C@H](O)C(=O)NCCc1cn[nH]c1 1580328675 1170752663 /nfs/dbraw/zinc/75/26/63/1170752663.db2.gz KRORQWMUHDQRQD-ZETCQYMHSA-N 0 3 198.226 -1.612 20 0 AAADHN NC[C@H](O)C(=O)NC(CO)CO 1580325834 1170752697 /nfs/dbraw/zinc/75/26/97/1170752697.db2.gz PJOBTROZYQZFAS-YFKPBYRVSA-N 0 3 178.188 -3.225 20 0 AAADHN NC[C@H](O)C(=O)N[C@H](CO)C1CC1 1580326050 1170752810 /nfs/dbraw/zinc/75/28/10/1170752810.db2.gz WQCLNMMECZHAJW-RQJHMYQMSA-N 0 3 188.227 -1.807 20 0 AAADHN NC[C@H](O)C(=O)NCCCC(N)=O 1580328517 1170753081 /nfs/dbraw/zinc/75/30/81/1170753081.db2.gz IUGZGFJQFLSOLO-YFKPBYRVSA-N 0 3 189.215 -2.312 20 0 AAADHN NC[C@H](O)C(=O)NCCc1cnoc1 1580328434 1170753161 /nfs/dbraw/zinc/75/31/61/1170753161.db2.gz HFVOFSGOHPDBCM-ZETCQYMHSA-N 0 3 199.210 -1.347 20 0 AAADHN NC[C@H](O)C(=O)Nc1cnoc1 1580328747 1170753178 /nfs/dbraw/zinc/75/31/78/1170753178.db2.gz ZVOQKXDYOUXBSK-YFKPBYRVSA-N 0 3 171.156 -1.067 20 0 AAADHN NC[C@H](O)C(=O)N[C@@H]1COC(=O)C1 1580328213 1170753218 /nfs/dbraw/zinc/75/32/18/1170753218.db2.gz AKOWQXXKHRZPBQ-WHFBIAKZSA-N 0 3 188.183 -2.262 20 0 AAADHN NC[C@H](O)C(=O)NCC(F)(F)CO 1580328950 1170753256 /nfs/dbraw/zinc/75/32/56/1170753256.db2.gz UEKMZBFVVXKYIF-BYPYZUCNSA-N 0 3 198.169 -1.950 20 0 AAADHN NC[C@H](O)C(=O)N[C@@]12COC[C@@H]1C2 1580328446 1170753511 /nfs/dbraw/zinc/75/35/11/1170753511.db2.gz HPYIVSTYDRNCDZ-HAFWLYHUSA-N 0 3 186.211 -1.789 20 0 AAADHN NC[C@H](O)C(=O)N[C@H]1CCNC1=O 1580328695 1170753552 /nfs/dbraw/zinc/75/35/52/1170753552.db2.gz LAHSPAWOGGTSFA-WHFBIAKZSA-N 0 3 187.199 -2.689 20 0 AAADHN NC[C@H](O)C(=O)NC[C@H](O)C1CC1 1580328483 1170753629 /nfs/dbraw/zinc/75/36/29/1170753629.db2.gz IIFLHGCWIYICNO-BQBZGAKWSA-N 0 3 188.227 -1.807 20 0 AAADHN NC[C@H](O)C(=O)NCCC(N)=O 1580328941 1170753693 /nfs/dbraw/zinc/75/36/93/1170753693.db2.gz TXOPOTZXNGCKKI-BYPYZUCNSA-N 0 3 175.188 -2.702 20 0 AAADHN NC[C@H](O)C(=O)Nc1cc[nH]n1 1580328536 1170753884 /nfs/dbraw/zinc/75/38/84/1170753884.db2.gz QLKSVYCUDTYJNK-BYPYZUCNSA-N 0 3 170.172 -1.332 20 0 AAADHN NC[C@H](O)C(=O)NCCn1cnnc1 1580328869 1170753914 /nfs/dbraw/zinc/75/39/14/1170753914.db2.gz QLLCJPXJMNZSDA-LURJTMIESA-N 0 3 199.214 -2.286 20 0 AAADHN NC[C@H](O)C(=O)N[C@@H]1COC[C@H]1O 1580328911 1170753930 /nfs/dbraw/zinc/75/39/30/1170753930.db2.gz SFAVXUNKRLZPOX-NGJCXOISSA-N 0 3 190.199 -2.818 20 0 AAADHN NC[C@H](O)C(=O)N[C@H]1CCC[C@@H]1O 1580328471 1170754019 /nfs/dbraw/zinc/75/40/19/1170754019.db2.gz IDWAWOQIPLRCES-ACZMJKKPSA-N 0 3 188.227 -1.664 20 0 AAADHN NC[C@H](O)C(=O)NC1(C(N)=O)CC1 1580325497 1170754148 /nfs/dbraw/zinc/75/41/48/1170754148.db2.gz AIISEDZXXGYOMZ-BYPYZUCNSA-N 0 3 187.199 -2.560 20 0 AAADHN N[C@@H]1CCO[C@@H]1C(=O)NC1CC(=O)C1 1580381558 1170754242 /nfs/dbraw/zinc/75/42/42/1170754242.db2.gz CSBZZBSXNQDBCY-SFYZADRCSA-N 0 3 198.222 -1.050 20 0 AAADHN NC[C@H](O)C(=O)NC[C@@H]1COCO1 1580328403 1170754318 /nfs/dbraw/zinc/75/43/18/1170754318.db2.gz FZXJAKFTILZRIP-RITPCOANSA-N 0 3 190.199 -2.205 20 0 AAADHN NC[C@H](O)C(=O)N[C@H](CO)CCF 1580325741 1170754510 /nfs/dbraw/zinc/75/45/10/1170754510.db2.gz LUVZKERZHVJVPW-WDSKDSINSA-N 0 3 194.206 -1.857 20 0 AAADHN NC[C@H](O)C(=O)N[C@@H](CO)C1CC1 1580326048 1170754524 /nfs/dbraw/zinc/75/45/24/1170754524.db2.gz WQCLNMMECZHAJW-BQBZGAKWSA-N 0 3 188.227 -1.807 20 0 AAADHN NC[C@H](O)C(=O)NCc1ncccn1 1580328889 1170754559 /nfs/dbraw/zinc/75/45/59/1170754559.db2.gz RAZHMJSYUZUWKU-LURJTMIESA-N 0 3 196.210 -1.588 20 0 AAADHN NC[C@H](O)C(=O)NCC1(CO)CC1 1580328442 1170754579 /nfs/dbraw/zinc/75/45/79/1170754579.db2.gz HOSWIXBVKCAJSN-LURJTMIESA-N 0 3 188.227 -1.805 20 0 AAADHN NC[C@H](O)C(=O)NC[C@H]1C[C@@H](O)C1 1580328924 1170754597 /nfs/dbraw/zinc/75/45/97/1170754597.db2.gz SOFJJOOOJNDDKI-XVMARJQXSA-N 0 3 188.227 -1.807 20 0 AAADHN NC[C@H](O)C(=O)N[C@@H]1COC[C@@H]1O 1580328912 1170754655 /nfs/dbraw/zinc/75/46/55/1170754655.db2.gz SFAVXUNKRLZPOX-SRQIZXRXSA-N 0 3 190.199 -2.818 20 0 AAADHN NC[C@H](O)C(=O)Nn1ccnn1 1580328151 1170754680 /nfs/dbraw/zinc/75/46/80/1170754680.db2.gz DOXIABBFOZRIMO-BYPYZUCNSA-N 0 3 171.160 -2.332 20 0 AAADHN N[C@@H]1CN(C[C@@H](O)CO)CC[C@H]1F 1580395769 1170754727 /nfs/dbraw/zinc/75/47/27/1170754727.db2.gz ZMGXAKLWQXEGIG-BWZBUEFSSA-N 0 3 192.234 -1.289 20 0 AAADHN NC[C@H](O)C(=O)N[C@@H]1CNC(=O)C1 1580328531 1170754923 /nfs/dbraw/zinc/75/49/23/1170754923.db2.gz JMAURSXPLYFEFB-WHFBIAKZSA-N 0 3 187.199 -2.689 20 0 AAADHN NC[C@H](O)C(=O)N[C@@H](CO)CCF 1580325740 1170754940 /nfs/dbraw/zinc/75/49/40/1170754940.db2.gz LUVZKERZHVJVPW-RITPCOANSA-N 0 3 194.206 -1.857 20 0 AAADHN NC[C@H](O)C(=O)NCC1(O)CCC1 1580328992 1170754993 /nfs/dbraw/zinc/75/49/93/1170754993.db2.gz VTBZSIDRBKGYOU-LURJTMIESA-N 0 3 188.227 -1.663 20 0 AAADHN NC[C@H](O)C(=O)NN1CCCC1=O 1580328469 1170755061 /nfs/dbraw/zinc/75/50/61/1170755061.db2.gz ICUNWMFWXDBJAJ-YFKPBYRVSA-N 0 3 187.199 -2.040 20 0 AAADHN NC[C@H](O)C(=O)N1CCNC(=O)C1 1580325744 1170755219 /nfs/dbraw/zinc/75/52/19/1170755219.db2.gz LVJKOPUAHRHHOV-YFKPBYRVSA-N 0 3 187.199 -2.736 20 0 AAADHN NC[C@H](O)C(=O)NCc1ccon1 1580328692 1170755308 /nfs/dbraw/zinc/75/53/08/1170755308.db2.gz KYBTYNBAXCLZPD-LURJTMIESA-N 0 3 185.183 -1.390 20 0 AAADHN NC[C@H](O)C(=O)N1Cc2c[nH]nc2C1 1580325910 1170755398 /nfs/dbraw/zinc/75/53/98/1170755398.db2.gz SBPOUZBBGJMYBA-ZETCQYMHSA-N 0 3 196.210 -1.429 20 0 AAADHN NC[C@H](O)C(=O)NC1(CCO)CC1 1580325501 1170755521 /nfs/dbraw/zinc/75/55/21/1170755521.db2.gz AMMVNXAINQNJSF-LURJTMIESA-N 0 3 188.227 -1.663 20 0 AAADHN NC[C@H](O)C(=O)NCc1cccnn1 1580328212 1170755537 /nfs/dbraw/zinc/75/55/37/1170755537.db2.gz AFGKRUHRTOJUBQ-ZETCQYMHSA-N 0 3 196.210 -1.588 20 0 AAADHN NC[C@H](O)C(=O)N[C@H]1C[C@H](CO)C1 1580328895 1170755631 /nfs/dbraw/zinc/75/56/31/1170755631.db2.gz RLRLGWYMNNIRAM-ACZMJKKPSA-N 0 3 188.227 -1.807 20 0 AAADHN NC[C@H](O)C(=O)N[C@H]1C[C@H](O)C1 1580328264 1170755659 /nfs/dbraw/zinc/75/56/59/1170755659.db2.gz CMSBJUZPLMFZAJ-ZLUOBGJFSA-N 0 3 174.200 -2.055 20 0 AAADHN NC[C@H](O)C(=O)NC[C@@H](O)C1CC1 1580328492 1170755696 /nfs/dbraw/zinc/75/56/96/1170755696.db2.gz IIFLHGCWIYICNO-NKWVEPMBSA-N 0 3 188.227 -1.807 20 0 AAADHN NC[C@H](O)C(=O)N[C@@H]1CCC[C@H]1O 1580328472 1170755768 /nfs/dbraw/zinc/75/57/68/1170755768.db2.gz IDWAWOQIPLRCES-QYNIQEEDSA-N 0 3 188.227 -1.664 20 0 AAADHN O=C(CO)N[C@@H]1CCNC[C@@H]1F 1580557828 1170760278 /nfs/dbraw/zinc/76/02/78/1170760278.db2.gz KFBRKJDPHNDXCI-NTSWFWBYSA-N 0 3 176.191 -1.205 20 0 AAADHN O=C(CO)N[C@H]1CCNC[C@H]1F 1580557830 1170760588 /nfs/dbraw/zinc/76/05/88/1170760588.db2.gz KFBRKJDPHNDXCI-RITPCOANSA-N 0 3 176.191 -1.205 20 0 AAADHN O=C(CO)N[C@@H]1CCNC[C@H]1F 1580557829 1170760674 /nfs/dbraw/zinc/76/06/74/1170760674.db2.gz KFBRKJDPHNDXCI-PHDIDXHHSA-N 0 3 176.191 -1.205 20 0 AAADHN O=C(CO)N[C@H]1CCNC[C@@H]1F 1580557831 1170761681 /nfs/dbraw/zinc/76/16/81/1170761681.db2.gz KFBRKJDPHNDXCI-WDSKDSINSA-N 0 3 176.191 -1.205 20 0 AAADHN NC(=O)C1(NCCO)CCOCC1 1620109113 1170819649 /nfs/dbraw/zinc/81/96/49/1170819649.db2.gz ZJMRCDFSPZYZBL-UHFFFAOYSA-N 0 3 188.227 -1.397 20 0 AAADHN Nc1nc(N)nc(N2CC[C@H]2CO)n1 1652270139 1170898779 /nfs/dbraw/zinc/89/87/79/1170898779.db2.gz NPWCTDWQIPWNLI-BYPYZUCNSA-N 0 3 196.214 -1.393 20 0 AAADHN Nc1nc(N)nc(N2CC[C@@H]2CO)n1 1652270142 1170899922 /nfs/dbraw/zinc/89/99/22/1170899922.db2.gz NPWCTDWQIPWNLI-SCSAIBSYSA-N 0 3 196.214 -1.393 20 0 AAADHN CC(=O)N(C)[C@@H](C)CNCC(N)=O 1666838985 1170953061 /nfs/dbraw/zinc/95/30/61/1170953061.db2.gz WTIXISFBSOADRO-LURJTMIESA-N 0 3 187.243 -1.072 20 0 AAADHN CC(=O)N(C)[C@H](C)CNCC(N)=O 1666838986 1170955044 /nfs/dbraw/zinc/95/50/44/1170955044.db2.gz WTIXISFBSOADRO-ZCFIWIBFSA-N 0 3 187.243 -1.072 20 0 AAADHN CC[C@@H](CNC(C)=O)NCC(N)=O 1698589927 1170960316 /nfs/dbraw/zinc/96/03/16/1170960316.db2.gz IWGKQPXMLVCNFK-ZETCQYMHSA-N 0 3 187.243 -1.024 20 0 AAADHN CC[C@H](CNC(C)=O)NCC(N)=O 1698589920 1170961669 /nfs/dbraw/zinc/96/16/69/1170961669.db2.gz IWGKQPXMLVCNFK-SSDOTTSWSA-N 0 3 187.243 -1.024 20 0 AAADHN CC(=O)NC[C@H](NCC(N)=O)C1CC1 1713101849 1170963959 /nfs/dbraw/zinc/96/39/59/1170963959.db2.gz CNOICALQNRJMHL-QMMMGPOBSA-N 0 3 199.254 -1.024 20 0 AAADHN CC(=O)NC[C@@H](NCC(N)=O)C1CC1 1713101848 1170964280 /nfs/dbraw/zinc/96/42/80/1170964280.db2.gz CNOICALQNRJMHL-MRVPVSSYSA-N 0 3 199.254 -1.024 20 0 AAADHN CCC(=O)NC[C@@H](C)NCC(N)=O 1714206426 1170966519 /nfs/dbraw/zinc/96/65/19/1170966519.db2.gz ZZNKCQWLTOJAEN-ZCFIWIBFSA-N 0 3 187.243 -1.024 20 0 AAADHN CC(=O)N(C)CCN[C@@H](C)C(N)=O 1714678146 1170966845 /nfs/dbraw/zinc/96/68/45/1170966845.db2.gz NTEIKUVZOBQKGV-LURJTMIESA-N 0 3 187.243 -1.072 20 0 AAADHN CCC(=O)NC[C@H](C)NCC(N)=O 1714206425 1170967041 /nfs/dbraw/zinc/96/70/41/1170967041.db2.gz ZZNKCQWLTOJAEN-LURJTMIESA-N 0 3 187.243 -1.024 20 0 AAADHN CC(=O)N(C)CCN[C@H](C)C(N)=O 1714678148 1170967565 /nfs/dbraw/zinc/96/75/65/1170967565.db2.gz NTEIKUVZOBQKGV-ZCFIWIBFSA-N 0 3 187.243 -1.072 20 0 AAADHN C[C@@H](CNCC(N)=O)NC(=O)C1CC1 1732986939 1170972376 /nfs/dbraw/zinc/97/23/76/1170972376.db2.gz RJERUXAWQSWLDZ-LURJTMIESA-N 0 3 199.254 -1.024 20 0 AAADHN CC(=O)NC[C@H](C)N[C@H](C)C(N)=O 1752856038 1170975179 /nfs/dbraw/zinc/97/51/79/1170975179.db2.gz LSWSCAAFUICFON-NTSWFWBYSA-N 0 3 187.243 -1.026 20 0 AAADHN CNC(=O)CN[C@@H](C)CNC(C)=O 1752856667 1170975699 /nfs/dbraw/zinc/97/56/99/1170975699.db2.gz UKDUKQJJZRXTRC-LURJTMIESA-N 0 3 187.243 -1.153 20 0 AAADHN CNC(=O)CN[C@H](C)CNC(C)=O 1752856669 1170975774 /nfs/dbraw/zinc/97/57/74/1170975774.db2.gz UKDUKQJJZRXTRC-ZCFIWIBFSA-N 0 3 187.243 -1.153 20 0 AAADHN CC(=O)NC[C@@H](C)N[C@H](C)C(N)=O 1752856039 1170975839 /nfs/dbraw/zinc/97/58/39/1170975839.db2.gz LSWSCAAFUICFON-PHDIDXHHSA-N 0 3 187.243 -1.026 20 0 AAADHN C[C@@H](CNC(=O)C1CC1)NCC(N)=O 1752856488 1170976217 /nfs/dbraw/zinc/97/62/17/1170976217.db2.gz SKQHUJXCODDJMH-LURJTMIESA-N 0 3 199.254 -1.024 20 0 AAADHN CC(=O)NC[C@H](C)N[C@@H](C)C(N)=O 1752856041 1170976439 /nfs/dbraw/zinc/97/64/39/1170976439.db2.gz LSWSCAAFUICFON-WDSKDSINSA-N 0 3 187.243 -1.026 20 0 AAADHN CC(=O)NC[C@@H](C)N[C@@H](C)C(N)=O 1752856040 1170976507 /nfs/dbraw/zinc/97/65/07/1170976507.db2.gz LSWSCAAFUICFON-RITPCOANSA-N 0 3 187.243 -1.026 20 0 AAADHN C[C@H](CNC(=O)C1CC1)NCC(N)=O 1752856492 1170976664 /nfs/dbraw/zinc/97/66/64/1170976664.db2.gz SKQHUJXCODDJMH-ZCFIWIBFSA-N 0 3 199.254 -1.024 20 0 AAADHN CC(=O)N[C@@H](CNCC(N)=O)C1CC1 1754432558 1170979010 /nfs/dbraw/zinc/97/90/10/1170979010.db2.gz NMUIGDJUDFTUPQ-QMMMGPOBSA-N 0 3 199.254 -1.024 20 0 AAADHN CC(=O)N[C@H](CNCC(N)=O)C1CC1 1754432557 1170979125 /nfs/dbraw/zinc/97/91/25/1170979125.db2.gz NMUIGDJUDFTUPQ-MRVPVSSYSA-N 0 3 199.254 -1.024 20 0 AAADHN