smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](Nc1nn[n-]n1)C(=O)NC 693659571 1441423965 /nfs/dbraw/zinc/42/39/65/1441423965.db2.gz MXBFQZZWLSOYLR-BYPYZUCNSA-N 0 1 184.203 -0.864 10 0 ABAEMN CC[C@H](Nc1nn[nH]n1)C(=O)NC 693659571 1441423966 /nfs/dbraw/zinc/42/39/66/1441423966.db2.gz MXBFQZZWLSOYLR-BYPYZUCNSA-N 0 1 184.203 -0.864 10 0 ABAEMN CN(Cc1ccon1)c1nn[nH]n1 706374904 1441432126 /nfs/dbraw/zinc/43/21/26/1441432126.db2.gz BNQUXFWOPRJFFO-UHFFFAOYSA-N 0 1 180.171 -0.176 10 0 ABAEMN C[C@H](O)C[C@H](C)Nc1nn[nH]n1 693666465 1441432335 /nfs/dbraw/zinc/43/23/35/1441432335.db2.gz IQFQLOFOIHRJOF-WHFBIAKZSA-N 0 1 171.204 -0.229 10 0 ABAEMN C[C@@H](NCc1nnn[n-]1)[C@H]1CCC[NH2+]1 400355314 1441451438 /nfs/dbraw/zinc/45/14/38/1441451438.db2.gz BAKNWKVWLPUILS-RNFRBKRXSA-N 0 1 196.258 -0.570 10 0 ABAEMN CO[C@@H]1COCC[C@@H]1Nc1nn[nH]n1 693673839 1441490033 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1441788758 /nfs/dbraw/zinc/78/87/58/1441788758.db2.gz XWAMFCJMXXLNQU-WHFBIAKZSA-N 0 1 198.230 -0.934 10 0 ABAEMN C[C@@H](O)CC[N@@H+](C)CCc1nnn[n-]1 687802707 1441826152 /nfs/dbraw/zinc/82/61/52/1441826152.db2.gz NBEWBISSKZYKSC-SSDOTTSWSA-N 0 1 199.258 -0.555 10 0 ABAEMN C[C@@H](O)CC[N@H+](C)CCc1nn[n-]n1 687802707 1441826155 /nfs/dbraw/zinc/82/61/55/1441826155.db2.gz NBEWBISSKZYKSC-SSDOTTSWSA-N 0 1 199.258 -0.555 10 0 ABAEMN C[C@@H](O)CC[N@@H+](C)CCc1nn[n-]n1 687802707 1441826157 /nfs/dbraw/zinc/82/61/57/1441826157.db2.gz NBEWBISSKZYKSC-SSDOTTSWSA-N 0 1 199.258 -0.555 10 0 ABAEMN [NH3+][C@H]1CC[C@H](COCc2nnn[n-]2)C1 718264375 1441826347 /nfs/dbraw/zinc/82/63/47/1441826347.db2.gz MYBDMCJXIQZZKN-BQBZGAKWSA-N 0 1 197.242 -0.156 10 0 ABAEMN CC1(C)[C@@H]([NH3+])C[C@H]1NCc1nnn[n-]1 405456444 1441830878 /nfs/dbraw/zinc/83/08/78/1441830878.db2.gz HRYXCCZHWAJFAA-NTSWFWBYSA-N 0 1 196.258 -0.585 10 0 ABAEMN C[C@@H](C[NH3+])CCC(=O)Nc1nnn[n-]1 709793074 1441839526 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C1CC1[C@H]1CNC2(CNC2)OC1 757144042 582464082 /nfs/dbraw/zinc/46/40/82/582464082.db2.gz FYKZRWBVSQKORK-QMMMGPOBSA-N 0 1 168.240 -0.068 10 0 ABAEMN O=C([O-])[C@H]1[NH2+]CC2(COC2)CO1 757144586 582464384 /nfs/dbraw/zinc/46/43/84/582464384.db2.gz OVKVMARFCZKGSB-YFKPBYRVSA-N 0 1 173.168 -0.967 10 0 ABAEMN O=C([O-])[C@@H]1[NH2+]CC2(COC2)CO1 757144585 582464756 /nfs/dbraw/zinc/46/47/56/582464756.db2.gz OVKVMARFCZKGSB-RXMQYKEDSA-N 0 1 173.168 -0.967 10 0 ABAEMN NC(=O)[C@@H]1CCN1C1CCC(O)CC1 757146519 582465364 /nfs/dbraw/zinc/46/53/64/582465364.db2.gz OFPKPVIDSYFLET-HACHORDNSA-N 0 1 198.266 -0.151 10 0 ABAEMN NC(=O)[C@H]1CCN1C1CCC(O)CC1 757146508 582465478 /nfs/dbraw/zinc/46/54/78/582465478.db2.gz OFPKPVIDSYFLET-AMDVSUOASA-N 0 1 198.266 -0.151 10 0 ABAEMN NC(=O)[C@@H]1CC[N@H+]1[C@H]1CC[C@@H]1C(=O)[O-] 757150139 582466059 /nfs/dbraw/zinc/46/60/59/582466059.db2.gz OVUWSDRTYYCMOZ-ACZMJKKPSA-N 0 1 198.222 -0.591 10 0 ABAEMN CCn1cnc([C@H](N)CC(N)=O)c1 757149352 582466234 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344662612 /nfs/dbraw/zinc/66/26/12/344662612.db2.gz ZATGRKOQZDNWSE-YFKPBYRVSA-N 0 1 182.183 -0.952 10 0 ABAEMN Nc1n[nH]c(NCc2ncon2)n1 231866641 344662620 /nfs/dbraw/zinc/66/26/20/344662620.db2.gz FBNDRYWSRSPSAT-UHFFFAOYSA-N 0 1 181.159 -0.618 10 0 ABAEMN O=C(NCc1ncon1)c1cnn[nH]1 231842399 344662692 /nfs/dbraw/zinc/66/26/92/344662692.db2.gz LALKAFZJOBENMH-UHFFFAOYSA-N 0 1 194.154 -0.882 10 0 ABAEMN Cc1nc(CN2C[C@@H](N)C2=O)no1 231862178 344662798 /nfs/dbraw/zinc/66/27/98/344662798.db2.gz ZATGRKOQZDNWSE-RXMQYKEDSA-N 0 1 182.183 -0.952 10 0 ABAEMN N[C@H]1CN(Cc2ccno2)C1=O 231918992 344664827 /nfs/dbraw/zinc/66/48/27/344664827.db2.gz WMJSSMOSTMUKRY-LURJTMIESA-N 0 1 167.168 -0.656 10 0 ABAEMN N[C@@H]1CN(Cc2ccno2)C1=O 231918989 344664912 /nfs/dbraw/zinc/66/49/12/344664912.db2.gz WMJSSMOSTMUKRY-ZCFIWIBFSA-N 0 1 167.168 -0.656 10 0 ABAEMN Cn1ccc([C@H](O)c2nnc[nH]2)n1 231970499 344667452 /nfs/dbraw/zinc/66/74/52/344667452.db2.gz RRXZENLNUDPTPG-LURJTMIESA-N 0 1 179.183 -0.380 10 0 ABAEMN Cn1ccc([C@@H](O)c2nnc[nH]2)n1 231970497 344667459 /nfs/dbraw/zinc/66/74/59/344667459.db2.gz RRXZENLNUDPTPG-ZCFIWIBFSA-N 0 1 179.183 -0.380 10 0 ABAEMN Cn1ccc([C@@H](N)c2nnc[nH]2)n1 231972934 344667483 /nfs/dbraw/zinc/66/74/83/344667483.db2.gz RQRBQJYLDVOJPA-ZCFIWIBFSA-N 0 1 178.199 -0.414 10 0 ABAEMN Cn1ccc([C@H](N)c2c[nH]nn2)n1 231975225 344667550 /nfs/dbraw/zinc/66/75/50/344667550.db2.gz AHOGXHJETRDREX-ZETCQYMHSA-N 0 1 178.199 -0.414 10 0 ABAEMN CN[C@H](c1ccn(C)n1)c1nnc[nH]1 231972942 344667581 /nfs/dbraw/zinc/66/75/81/344667581.db2.gz VUYBISMFXFNTGO-SSDOTTSWSA-N 0 1 192.226 -0.153 10 0 ABAEMN Cn1ccc([C@H](N)c2nnc[nH]2)n1 231972936 344667677 /nfs/dbraw/zinc/66/76/77/344667677.db2.gz RQRBQJYLDVOJPA-LURJTMIESA-N 0 1 178.199 -0.414 10 0 ABAEMN CN[C@@H](c1ccn(C)n1)c1nnc[nH]1 231972939 344667729 /nfs/dbraw/zinc/66/77/29/344667729.db2.gz VUYBISMFXFNTGO-ZETCQYMHSA-N 0 1 192.226 -0.153 10 0 ABAEMN Cn1ccc([C@@H](N)c2c[nH]nn2)n1 231975224 344667774 /nfs/dbraw/zinc/66/77/74/344667774.db2.gz AHOGXHJETRDREX-SSDOTTSWSA-N 0 1 178.199 -0.414 10 0 ABAEMN Cn1ccc([C@@H](O)c2c[nH]nn2)n1 231971015 344667809 /nfs/dbraw/zinc/66/78/09/344667809.db2.gz JJJHITCKHLNAKC-SSDOTTSWSA-N 0 1 179.183 -0.380 10 0 ABAEMN Cn1ccc(/C=C(/[NH3+])C(=O)[O-])n1 231978604 344668197 /nfs/dbraw/zinc/66/81/97/344668197.db2.gz OOPFTBPWBMRRBA-GQCTYLIASA-N 0 1 167.168 -0.196 10 0 ABAEMN NCc1cn(-c2cncnc2)nn1 232093172 344672044 /nfs/dbraw/zinc/67/20/44/344672044.db2.gz FPPTVPRMASJHSK-UHFFFAOYSA-N 0 1 176.183 -0.484 10 0 ABAEMN N[C@@H]1CN(c2cncnc2)C1=O 232095736 344672365 /nfs/dbraw/zinc/67/23/65/344672365.db2.gz NHKLETBMSIZQFD-ZCFIWIBFSA-N 0 1 164.168 -0.850 10 0 ABAEMN COc1cc(C)nc(NC(=O)CN)n1 232129157 344672559 /nfs/dbraw/zinc/67/25/59/344672559.db2.gz WZWUTOXJJKYDHJ-UHFFFAOYSA-N 0 1 196.210 -0.309 10 0 ABAEMN N[C@H]1CN(c2cncnc2)C1=O 232095738 344672640 /nfs/dbraw/zinc/67/26/40/344672640.db2.gz NHKLETBMSIZQFD-LURJTMIESA-N 0 1 164.168 -0.850 10 0 ABAEMN c1nncn1C[C@H]1COCCN1 232468958 344678837 /nfs/dbraw/zinc/67/88/37/344678837.db2.gz NPHZXBUREFYPRD-ZETCQYMHSA-N 0 1 168.200 -0.734 10 0 ABAEMN C/C=C/CN[C@@H]1CC(=O)N(C)C1=O 232466930 344678899 /nfs/dbraw/zinc/67/88/99/344678899.db2.gz HQIBTXKSSNAHHF-KGGZQZJCSA-N 0 1 182.223 -0.091 10 0 ABAEMN CC(C)[C@H]([NH3+])C(=O)[N-]S(C)(=O)=O 232710835 344688725 /nfs/dbraw/zinc/68/87/25/344688725.db2.gz JLKPZSWJCSUFGQ-YFKPBYRVSA-N 0 1 194.256 -0.955 10 0 ABAEMN CC1(CN2C[C@@H](N)C2=O)CC1 232829497 344693567 /nfs/dbraw/zinc/69/35/67/344693567.db2.gz RPNBRPRMKBASGC-ZCFIWIBFSA-N 0 1 154.213 -0.044 10 0 ABAEMN CC1(CN2C[C@H](N)C2=O)CC1 232830959 344694183 /nfs/dbraw/zinc/69/41/83/344694183.db2.gz RPNBRPRMKBASGC-LURJTMIESA-N 0 1 154.213 -0.044 10 0 ABAEMN CC1(Cn2nnnc2CN)CC1 232858793 344695141 /nfs/dbraw/zinc/69/51/41/344695141.db2.gz UPKYPXJDVVUDPH-UHFFFAOYSA-N 0 1 167.216 -0.068 10 0 ABAEMN CC1(C)OCC(NCC(N)=O)CO1 232886783 344696548 /nfs/dbraw/zinc/69/65/48/344696548.db2.gz HCCWHKJGCMGLEN-UHFFFAOYSA-N 0 1 188.227 -0.787 10 0 ABAEMN CC(C)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+] 232988539 344698161 /nfs/dbraw/zinc/69/81/61/344698161.db2.gz KXPXBHOGPIQXBU-RXMQYKEDSA-N 0 1 194.256 -0.812 10 0 ABAEMN CC(C)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+] 232994125 344698178 /nfs/dbraw/zinc/69/81/78/344698178.db2.gz KXPXBHOGPIQXBU-YFKPBYRVSA-N 0 1 194.256 -0.812 10 0 ABAEMN CC[C@@H]1C[C@@H]1N1C[C@@H](N)C1=O 233930247 344707662 /nfs/dbraw/zinc/70/76/62/344707662.db2.gz RAUMRPPAVZPYOL-QYNIQEEDSA-N 0 1 154.213 -0.046 10 0 ABAEMN C[N@H+]1CC[C@@H](CN2C(=O)CNC2=O)C1 234365152 344719278 /nfs/dbraw/zinc/71/92/78/344719278.db2.gz HHHRIMVXXGWIBQ-SSDOTTSWSA-N 0 1 197.238 -0.510 10 0 ABAEMN C[N@H+]1CC[C@@H](NC(=O)C(C)(C)O)C1 234378988 344719315 /nfs/dbraw/zinc/71/93/15/344719315.db2.gz IRYKNRRFPKFVLZ-SSDOTTSWSA-N 0 1 186.255 -0.422 10 0 ABAEMN CN1CC[C@@H](NC(=O)C(C)(C)O)C1 234378988 344719318 /nfs/dbraw/zinc/71/93/18/344719318.db2.gz IRYKNRRFPKFVLZ-SSDOTTSWSA-N 0 1 186.255 -0.422 10 0 ABAEMN CN1CC[C@H](NC(=O)C(C)(C)O)C1 234389418 344719596 /nfs/dbraw/zinc/71/95/96/344719596.db2.gz IRYKNRRFPKFVLZ-ZETCQYMHSA-N 0 1 186.255 -0.422 10 0 ABAEMN C[N@H+]1CC[C@H](N/C=C/C(=O)[O-])C1 234389324 344719731 /nfs/dbraw/zinc/71/97/31/344719731.db2.gz ZGSLWJLWSIIVGU-XBBYQOBLSA-N 0 1 170.212 -0.122 10 0 ABAEMN COC1CC(N2C[C@H](N)C2=O)C1 234619445 344724494 /nfs/dbraw/zinc/72/44/94/344724494.db2.gz UVHAUBYEPVBFOM-AHXFUIDQSA-N 0 1 170.212 -0.667 10 0 ABAEMN COC1CC(N2C[C@@H](N)C2=O)C1 234618587 344724612 /nfs/dbraw/zinc/72/46/12/344724612.db2.gz UVHAUBYEPVBFOM-KPGICGJXSA-N 0 1 170.212 -0.667 10 0 ABAEMN COCCOCC(=O)CN 234647219 344724706 /nfs/dbraw/zinc/72/47/06/344724706.db2.gz GSUCVJUARHIICQ-UHFFFAOYSA-N 0 1 147.174 -0.823 10 0 ABAEMN COC1CC(Nc2nc(N)n[nH]2)C1 234786378 344727316 /nfs/dbraw/zinc/72/73/16/344727316.db2.gz ZUYGCKNALROMJL-UHFFFAOYSA-N 0 1 183.215 -0.024 10 0 ABAEMN CO[C@@H]1CCN(c2nc(N)n[nH]2)C1 234796919 344727887 /nfs/dbraw/zinc/72/78/87/344727887.db2.gz PNYHEBFITXPSFP-RXMQYKEDSA-N 0 1 183.215 -0.388 10 0 ABAEMN COC1CC2(CN=C(N)O2)C1 234814728 344728792 /nfs/dbraw/zinc/72/87/92/344728792.db2.gz PXBCKJQKSFFJKI-UHFFFAOYSA-N 0 1 156.185 -0.121 10 0 ABAEMN CO[C@@H]1CC[C@H](N2C[C@@H](N)C2=O)C1 234916888 344730916 /nfs/dbraw/zinc/73/09/16/344730916.db2.gz KJSACOLXMKTHSQ-XLPZGREQSA-N 0 1 184.239 -0.277 10 0 ABAEMN C[C@@H](C1CCOCC1)N1C[C@@H](N)C1=O 235089414 344732797 /nfs/dbraw/zinc/73/27/97/344732797.db2.gz OOOMZCZOLDHSCS-IONNQARKSA-N 0 1 198.266 -0.029 10 0 ABAEMN C[C@@H](C1CCOCC1)N1C[C@H](N)C1=O 235089689 344732872 /nfs/dbraw/zinc/73/28/72/344732872.db2.gz OOOMZCZOLDHSCS-CBAPKCEASA-N 0 1 198.266 -0.029 10 0 ABAEMN C[C@@H]([NH3+])c1nc2c(c(=O)[n-]1)COCC2 235185538 344734907 /nfs/dbraw/zinc/73/49/07/344734907.db2.gz BQYSQSFVPLNGGN-RXMQYKEDSA-N 0 1 195.222 -0.138 10 0 ABAEMN C[C@@H](NN)[C@H]1CSCCN1C 235203571 344735627 /nfs/dbraw/zinc/73/56/27/344735627.db2.gz SMPKZSQGTOTDHM-RNFRBKRXSA-N 0 1 175.301 -0.115 10 0 ABAEMN C[C@@H](NN)[C@@H]1CSCCN1C 235203269 344735729 /nfs/dbraw/zinc/73/57/29/344735729.db2.gz SMPKZSQGTOTDHM-RQJHMYQMSA-N 0 1 175.301 -0.115 10 0 ABAEMN C[C@@H](O)[C@@H](N)c1nnc2cccnn12 235225428 344736087 /nfs/dbraw/zinc/73/60/87/344736087.db2.gz XASDYGQIKUTTTP-IYSWYEEDSA-N 0 1 193.210 -0.495 10 0 ABAEMN C[C@@H]1CCCN(S(N)(=O)=O)[C@@H]1N 235235295 344737018 /nfs/dbraw/zinc/73/70/18/344737018.db2.gz IQDYBFXOASSFOJ-RITPCOANSA-N 0 1 193.272 -0.793 10 0 ABAEMN C[C@@H]1CCCN(S(C)(=O)=O)[C@@H]1N 235235140 344737089 /nfs/dbraw/zinc/73/70/89/344737089.db2.gz HPINPFDBMMKEMV-RQJHMYQMSA-N 0 1 192.284 -0.037 10 0 ABAEMN C[C@@H](C(=O)[O-])[N@@H+]1C[C@@H](C)[C@@H](N)C1 235262178 344738361 /nfs/dbraw/zinc/73/83/61/344738361.db2.gz CHIYAIORANECLK-VQVTYTSYSA-N 0 1 172.228 -0.262 10 0 ABAEMN C[C@@H](C(=O)[O-])[N@H+]1C[C@@H](C)[C@@H](N)C1 235262178 344738363 /nfs/dbraw/zinc/73/83/63/344738363.db2.gz CHIYAIORANECLK-VQVTYTSYSA-N 0 1 172.228 -0.262 10 0 ABAEMN C[C@@H]1C[N@@H+]([C@H](C)C(=O)[O-])C[C@@H]1N 235263859 344739065 /nfs/dbraw/zinc/73/90/65/344739065.db2.gz CHIYAIORANECLK-QYNIQEEDSA-N 0 1 172.228 -0.262 10 0 ABAEMN C[C@@H]1C[N@H+]([C@H](C)C(=O)[O-])C[C@@H]1N 235263859 344739068 /nfs/dbraw/zinc/73/90/68/344739068.db2.gz CHIYAIORANECLK-QYNIQEEDSA-N 0 1 172.228 -0.262 10 0 ABAEMN C[C@@H]1OCC[C@H]1CN1C[C@@H](N)C1=O 235298645 344741888 /nfs/dbraw/zinc/74/18/88/344741888.db2.gz LWQDMXHRSKCVEY-BIIVOSGPSA-N 0 1 184.239 -0.419 10 0 ABAEMN C[C@@H]1OCC[C@@H]1CN1C[C@@H](N)C1=O 235304156 344742387 /nfs/dbraw/zinc/74/23/87/344742387.db2.gz LWQDMXHRSKCVEY-XLPZGREQSA-N 0 1 184.239 -0.419 10 0 ABAEMN C[C@@H]1OCC[C@@]1(C)N1C[C@@H](N)C1=O 235392470 344747320 /nfs/dbraw/zinc/74/73/20/344747320.db2.gz AMNMTOCDGSKGKL-LKEWCRSYSA-N 0 1 184.239 -0.277 10 0 ABAEMN C[C@@]1(O)CCN(c2nc(N)n[nH]2)C1 235397551 344747885 /nfs/dbraw/zinc/74/78/85/344747885.db2.gz GZEWKOWCIDQARU-SSDOTTSWSA-N 0 1 183.215 -0.652 10 0 ABAEMN C[C@@]1(N2C[C@@H](N)C2=O)CCCOC1 235402702 344748351 /nfs/dbraw/zinc/74/83/51/344748351.db2.gz 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/nfs/dbraw/zinc/97/06/81/345970681.db2.gz ARTNMNZJLWORIW-UHFFFAOYSA-N 0 1 179.183 -0.303 10 0 ABAEMN Cc1ncc(CN2C[C@H](N)C2=O)o1 307324621 345971506 /nfs/dbraw/zinc/97/15/06/345971506.db2.gz SAIRQCOKWLGSFR-ZETCQYMHSA-N 0 1 181.195 -0.347 10 0 ABAEMN Cc1ncc(CN2C[C@@H](N)C2=O)o1 307324620 345971517 /nfs/dbraw/zinc/97/15/17/345971517.db2.gz SAIRQCOKWLGSFR-SSDOTTSWSA-N 0 1 181.195 -0.347 10 0 ABAEMN CS(=O)(=O)CC1=NCCN1 307324839 345972204 /nfs/dbraw/zinc/97/22/04/345972204.db2.gz KZMCBUHWPMMLFO-UHFFFAOYSA-N 0 1 162.214 -0.967 10 0 ABAEMN NC(=O)[C@H]1CCc2[nH]nnc2C1 307326952 345973220 /nfs/dbraw/zinc/97/32/20/345973220.db2.gz UNTXKZOMKVOEHH-BYPYZUCNSA-N 0 1 166.184 -0.605 10 0 ABAEMN NC(=O)[C@H]1CCc2nn[nH]c2C1 307326952 345973224 /nfs/dbraw/zinc/97/32/24/345973224.db2.gz UNTXKZOMKVOEHH-BYPYZUCNSA-N 0 1 166.184 -0.605 10 0 ABAEMN NC(=O)[C@@H]1CCc2[nH]nnc2C1 307326954 345973506 /nfs/dbraw/zinc/97/35/06/345973506.db2.gz UNTXKZOMKVOEHH-SCSAIBSYSA-N 0 1 166.184 -0.605 10 0 ABAEMN NC(=O)[C@@H]1CCc2nn[nH]c2C1 307326954 345973511 /nfs/dbraw/zinc/97/35/11/345973511.db2.gz UNTXKZOMKVOEHH-SCSAIBSYSA-N 0 1 166.184 -0.605 10 0 ABAEMN Cn1cc([C@H](O)c2nnc[nH]2)nn1 307330477 345975332 /nfs/dbraw/zinc/97/53/32/345975332.db2.gz YBHGZRBBHSNMOO-YFKPBYRVSA-N 0 1 180.171 -0.985 10 0 ABAEMN Cn1cc([C@@H](O)c2nnc[nH]2)nn1 307330474 345975391 /nfs/dbraw/zinc/97/53/91/345975391.db2.gz YBHGZRBBHSNMOO-RXMQYKEDSA-N 0 1 180.171 -0.985 10 0 ABAEMN Cn1[nH]c(CNC#N)cc1=O 307330473 345975450 /nfs/dbraw/zinc/97/54/50/345975450.db2.gz NNIZWOWFLLBCKF-UHFFFAOYSA-N 0 1 152.157 -0.716 10 0 ABAEMN C[C@@H]1NCC(=O)N1CC1CN(C)C1 307339017 345980439 /nfs/dbraw/zinc/98/04/39/345980439.db2.gz SSZSRJKWLBTOQW-SSDOTTSWSA-N 0 1 183.255 -0.674 10 0 ABAEMN Cn1[nH]c(CNC(N)=S)cc1=O 307339552 345980936 /nfs/dbraw/zinc/98/09/36/345980936.db2.gz RPWNTZLONOMZPB-UHFFFAOYSA-N 0 1 186.240 -0.953 10 0 ABAEMN C[C@H]1NCC(=O)N1CC1CN(C)C1 307339024 345981006 /nfs/dbraw/zinc/98/10/06/345981006.db2.gz SSZSRJKWLBTOQW-ZETCQYMHSA-N 0 1 183.255 -0.674 10 0 ABAEMN Nc1n[nH]c(NCc2cn[nH]n2)n1 307344487 345983726 /nfs/dbraw/zinc/98/37/26/345983726.db2.gz MVVJWHFTYJNAGD-UHFFFAOYSA-N 0 1 180.175 -0.883 10 0 ABAEMN CNC(=O)CN1CC[C@@H](O)C[C@H]1C 307347060 345985891 /nfs/dbraw/zinc/98/58/91/345985891.db2.gz MQTBZHQHBYDEMN-HTQZYQBOSA-N 0 1 186.255 -0.422 10 0 ABAEMN CNC(=O)CN1CC[C@@H](O)C[C@@H]1C 307347061 345986105 /nfs/dbraw/zinc/98/61/05/345986105.db2.gz MQTBZHQHBYDEMN-JGVFFNPUSA-N 0 1 186.255 -0.422 10 0 ABAEMN Nc1nnc([C@@H](N)CC(F)F)n1N 307350239 345987587 /nfs/dbraw/zinc/98/75/87/345987587.db2.gz ICLROFMPCVKYCE-REOHCLBHSA-N 0 1 192.173 -0.771 10 0 ABAEMN Nc1nnc([C@H](N)CC(F)F)n1N 307350240 345987769 /nfs/dbraw/zinc/98/77/69/345987769.db2.gz ICLROFMPCVKYCE-UWTATZPHSA-N 0 1 192.173 -0.771 10 0 ABAEMN Nc1n[nH]c(NCc2ccno2)n1 307356390 345991175 /nfs/dbraw/zinc/99/11/75/345991175.db2.gz XYWKSSWILSYYRF-UHFFFAOYSA-N 0 1 180.171 -0.013 10 0 ABAEMN C[C@@H]1NCCN([S@@](C)=O)[C@@H]1C 307362427 345994892 /nfs/dbraw/zinc/99/48/92/345994892.db2.gz IUJRETPZSYIGCD-MVKOHCKWSA-N 0 1 176.285 -0.038 10 0 ABAEMN O=CNC[C@@H]1CN2CCC[N@H+]1CC2 307362031 345994990 /nfs/dbraw/zinc/99/49/90/345994990.db2.gz IEIHULHVUDYUEQ-SECBINFHSA-N 0 1 183.255 -0.878 10 0 ABAEMN O=CNC[C@@H]1CN2CCCN1CC2 307362031 345994995 /nfs/dbraw/zinc/99/49/95/345994995.db2.gz IEIHULHVUDYUEQ-SECBINFHSA-N 0 1 183.255 -0.878 10 0 ABAEMN C[C@@H]1NCCN([S@](C)=O)[C@@H]1C 307362424 345995049 /nfs/dbraw/zinc/99/50/49/345995049.db2.gz IUJRETPZSYIGCD-CVJICSNFSA-N 0 1 176.285 -0.038 10 0 ABAEMN C[C@@H]1NCCN([S@@](C)=O)[C@H]1C 307362428 345995102 /nfs/dbraw/zinc/99/51/02/345995102.db2.gz IUJRETPZSYIGCD-OKTBNZSVSA-N 0 1 176.285 -0.038 10 0 ABAEMN C[C@@H]1NCCN([S@](C)=O)[C@H]1C 307362425 345995144 /nfs/dbraw/zinc/99/51/44/345995144.db2.gz IUJRETPZSYIGCD-HFJPGXAFSA-N 0 1 176.285 -0.038 10 0 ABAEMN O=CNC[C@H]1CN2CCC[N@H+]1CC2 307362032 345995257 /nfs/dbraw/zinc/99/52/57/345995257.db2.gz IEIHULHVUDYUEQ-VIFPVBQESA-N 0 1 183.255 -0.878 10 0 ABAEMN O=CNC[C@H]1CN2CCCN1CC2 307362032 345995263 /nfs/dbraw/zinc/99/52/63/345995263.db2.gz IEIHULHVUDYUEQ-VIFPVBQESA-N 0 1 183.255 -0.878 10 0 ABAEMN C/C=C/CN1C[C@H](N)C1=O 307364877 345997045 /nfs/dbraw/zinc/99/70/45/345997045.db2.gz LNIBACCXOFIVGZ-SZKDQXIBSA-N 0 1 140.186 -0.268 10 0 ABAEMN C/C=C/CN1C[C@@H](N)C1=O 307364880 345997086 /nfs/dbraw/zinc/99/70/86/345997086.db2.gz LNIBACCXOFIVGZ-YRFDSLTASA-N 0 1 140.186 -0.268 10 0 ABAEMN CO[C@@H](C)C(=O)N1CCNC1 307469045 346058987 /nfs/dbraw/zinc/05/89/87/346058987.db2.gz MTVGFPLPTJEROW-LURJTMIESA-N 0 1 158.201 -0.589 10 0 ABAEMN CC[N@@H+]1CC[C@H](N2C[C@H](N)C2=O)C1 307366785 345997957 /nfs/dbraw/zinc/99/79/57/345997957.db2.gz LLDUBZWXBOIEFX-YUMQZZPRSA-N 0 1 183.255 -0.750 10 0 ABAEMN CC[N@@H+]1CC[C@H](N2C[C@@H](N)C2=O)C1 307366783 345998128 /nfs/dbraw/zinc/99/81/28/345998128.db2.gz LLDUBZWXBOIEFX-JGVFFNPUSA-N 0 1 183.255 -0.750 10 0 ABAEMN CC[N@@H+]1CC[C@@H](N2C[C@H](N)C2=O)C1 307366784 345998140 /nfs/dbraw/zinc/99/81/40/345998140.db2.gz LLDUBZWXBOIEFX-SFYZADRCSA-N 0 1 183.255 -0.750 10 0 ABAEMN CC[N@@H+]1CC[C@@H](N2C[C@@H](N)C2=O)C1 307366782 345998194 /nfs/dbraw/zinc/99/81/94/345998194.db2.gz LLDUBZWXBOIEFX-HTQZYQBOSA-N 0 1 183.255 -0.750 10 0 ABAEMN Cc1nc([C@H](C)NC=O)n[nH]1 307367731 345998579 /nfs/dbraw/zinc/99/85/79/345998579.db2.gz PDNFQGOZIVHWAQ-BYPYZUCNSA-N 0 1 154.173 -0.080 10 0 ABAEMN Cc1nc([C@@H](C)NC=O)n[nH]1 307367732 345998595 /nfs/dbraw/zinc/99/85/95/345998595.db2.gz PDNFQGOZIVHWAQ-SCSAIBSYSA-N 0 1 154.173 -0.080 10 0 ABAEMN CC1(C)C[C@H](N2C[C@@H](N)C2=O)CO1 307370801 346000672 /nfs/dbraw/zinc/00/06/72/346000672.db2.gz PNYKLODQWNIHND-NKWVEPMBSA-N 0 1 184.239 -0.277 10 0 ABAEMN CC1(C)C[C@@H](N2C[C@@H](N)C2=O)CO1 307370802 346000825 /nfs/dbraw/zinc/00/08/25/346000825.db2.gz PNYKLODQWNIHND-RNFRBKRXSA-N 0 1 184.239 -0.277 10 0 ABAEMN CC1(C)C[C@@H](N2C[C@H](N)C2=O)CO1 307370803 346000887 /nfs/dbraw/zinc/00/08/87/346000887.db2.gz PNYKLODQWNIHND-RQJHMYQMSA-N 0 1 184.239 -0.277 10 0 ABAEMN CC1(C)C[C@H](N2C[C@H](N)C2=O)CO1 307370800 346001026 /nfs/dbraw/zinc/00/10/26/346001026.db2.gz PNYKLODQWNIHND-BQBZGAKWSA-N 0 1 184.239 -0.277 10 0 ABAEMN Cn1nnnc1C1(N)CCC1 307373148 346002069 /nfs/dbraw/zinc/00/20/69/346002069.db2.gz RNIOMBQTHPZNKL-UHFFFAOYSA-N 0 1 153.189 -0.452 10 0 ABAEMN C[C@@H](C(F)F)N1C[C@@H](N)C1=O 307376871 346004065 /nfs/dbraw/zinc/00/40/65/346004065.db2.gz CBCSNQZESUDGAT-IUYQGCFVSA-N 0 1 164.155 -0.191 10 0 ABAEMN C[C@H](C(F)F)N1C[C@H](N)C1=O 307376869 346004145 /nfs/dbraw/zinc/00/41/45/346004145.db2.gz CBCSNQZESUDGAT-DMTCNVIQSA-N 0 1 164.155 -0.191 10 0 ABAEMN COC(=O)NCc1c[nH]nn1 307376916 346004157 /nfs/dbraw/zinc/00/41/57/346004157.db2.gz WFDPCOIOHWOBIK-UHFFFAOYSA-N 0 1 156.145 -0.339 10 0 ABAEMN C[C@@H](C(F)F)N1C[C@H](N)C1=O 307376870 346004167 /nfs/dbraw/zinc/00/41/67/346004167.db2.gz CBCSNQZESUDGAT-IMJSIDKUSA-N 0 1 164.155 -0.191 10 0 ABAEMN C[C@H](C(F)F)N1C[C@@H](N)C1=O 307376872 346004366 /nfs/dbraw/zinc/00/43/66/346004366.db2.gz CBCSNQZESUDGAT-QWWZWVQMSA-N 0 1 164.155 -0.191 10 0 ABAEMN Cn1cnc(C(=O)[C@@H]2CNCCO2)c1 307382877 346007380 /nfs/dbraw/zinc/00/73/80/346007380.db2.gz BQGVQBRDXKHRGR-QMMMGPOBSA-N 0 1 195.222 -0.409 10 0 ABAEMN Cn1cnc(C(=O)[C@H]2CNCCO2)c1 307382876 346007426 /nfs/dbraw/zinc/00/74/26/346007426.db2.gz BQGVQBRDXKHRGR-MRVPVSSYSA-N 0 1 195.222 -0.409 10 0 ABAEMN CCCNC(=O)N1CCNC1 307383448 346007546 /nfs/dbraw/zinc/00/75/46/346007546.db2.gz DMCUUFJBGTZQOI-UHFFFAOYSA-N 0 1 157.217 -0.031 10 0 ABAEMN C[C@@H]1C[C@H](N2C[C@H](N)C2=O)[C@@H](C)O1 307383724 346007856 /nfs/dbraw/zinc/00/78/56/346007856.db2.gz ISIJMOOOQWJWSG-NGJRWZKOSA-N 0 1 184.239 -0.278 10 0 ABAEMN C[C@@H]1O[C@H](C)C[C@@H]1N1C[C@@H](N)C1=O 307383712 346007897 /nfs/dbraw/zinc/00/78/97/346007897.db2.gz ISIJMOOOQWJWSG-CWKFCGSDSA-N 0 1 184.239 -0.278 10 0 ABAEMN C[C@@H]1O[C@H](C)C[C@@H]1N1C[C@H](N)C1=O 307383718 346007921 /nfs/dbraw/zinc/00/79/21/346007921.db2.gz ISIJMOOOQWJWSG-KVPKETBZSA-N 0 1 184.239 -0.278 10 0 ABAEMN C[C@@H]1C[C@H](N2C[C@@H](N)C2=O)[C@@H](C)O1 307383729 346008042 /nfs/dbraw/zinc/00/80/42/346008042.db2.gz ISIJMOOOQWJWSG-XUTVFYLZSA-N 0 1 184.239 -0.278 10 0 ABAEMN Cc1nnc(CN2C[C@@H](N)C2=O)s1 307387675 346010164 /nfs/dbraw/zinc/01/01/64/346010164.db2.gz MZXDAXPIHVGVBE-RXMQYKEDSA-N 0 1 198.251 -0.484 10 0 ABAEMN Cc1nnc(CN2C[C@H](N)C2=O)s1 307387681 346010256 /nfs/dbraw/zinc/01/02/56/346010256.db2.gz MZXDAXPIHVGVBE-YFKPBYRVSA-N 0 1 198.251 -0.484 10 0 ABAEMN CNc1nc(N)nc([C@H]2CCN2)n1 307390195 346011757 /nfs/dbraw/zinc/01/17/57/346011757.db2.gz RTFFASLUNIRMFX-SCSAIBSYSA-N 0 1 180.215 -0.470 10 0 ABAEMN CN1CC2(CCN(C(N)=O)C2)C1 307398125 346016943 /nfs/dbraw/zinc/01/69/43/346016943.db2.gz XUHFTVRHOHRODC-UHFFFAOYSA-N 0 1 169.228 -0.297 10 0 ABAEMN Cc1nnc([C@](C)(N)CO)[nH]1 307399912 346018388 /nfs/dbraw/zinc/01/83/88/346018388.db2.gz AXADZKPWPVXXDK-ZCFIWIBFSA-N 0 1 156.189 -0.721 10 0 ABAEMN Cc1nnc([C@@](C)(N)CO)[nH]1 307399911 346018558 /nfs/dbraw/zinc/01/85/58/346018558.db2.gz AXADZKPWPVXXDK-LURJTMIESA-N 0 1 156.189 -0.721 10 0 ABAEMN Cc1nc(CCNC#N)n[nH]1 307401165 346019583 /nfs/dbraw/zinc/01/95/83/346019583.db2.gz BNHHINQXOKQJJQ-UHFFFAOYSA-N 0 1 151.173 -0.274 10 0 ABAEMN Cc1nnc(CCNC#N)[nH]1 307401165 346019584 /nfs/dbraw/zinc/01/95/84/346019584.db2.gz BNHHINQXOKQJJQ-UHFFFAOYSA-N 0 1 151.173 -0.274 10 0 ABAEMN N[C@H]1CN(CCC(F)F)C1=O 307403811 346021342 /nfs/dbraw/zinc/02/13/42/346021342.db2.gz CDWKMFQJANPUGS-BYPYZUCNSA-N 0 1 164.155 -0.189 10 0 ABAEMN Cn1nnc(C(=O)[C@@](C)(N)C2CC2)n1 307403722 346021349 /nfs/dbraw/zinc/02/13/49/346021349.db2.gz CAYLWYBXTNVWDR-QMMMGPOBSA-N 0 1 195.226 -0.480 10 0 ABAEMN Cn1nnc(C(=O)[C@](C)(N)C2CC2)n1 307403719 346021376 /nfs/dbraw/zinc/02/13/76/346021376.db2.gz CAYLWYBXTNVWDR-MRVPVSSYSA-N 0 1 195.226 -0.480 10 0 ABAEMN N[C@@H]1CN(CCC(F)F)C1=O 307403814 346021607 /nfs/dbraw/zinc/02/16/07/346021607.db2.gz CDWKMFQJANPUGS-SCSAIBSYSA-N 0 1 164.155 -0.189 10 0 ABAEMN 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10 0 ABAEMN C[C@@H]([NH2+]CCc1nc[nH]n1)C(=O)[O-] 85231338 572703684 /nfs/dbraw/zinc/70/36/84/572703684.db2.gz WYRLWPQWEZIZJB-RXMQYKEDSA-N 0 1 184.199 -0.590 10 0 ABAEMN COC(=O)[C@@H](C)NCc1nnc[nH]1 85231215 572703762 /nfs/dbraw/zinc/70/37/62/572703762.db2.gz JZKAKJMGVUIUOP-RXMQYKEDSA-N 0 1 184.199 -0.544 10 0 ABAEMN O=C([O-])[C@H]1C[N@@H+](C2CC2)CC[C@@H]1O 253618593 572703830 /nfs/dbraw/zinc/70/38/30/572703830.db2.gz UATUJWGGYOHWQC-YUMQZZPRSA-N 0 1 185.223 -0.084 10 0 ABAEMN C[C@H]([NH2+]CCCc1nc[nH]n1)C(=O)[O-] 85231333 572704195 /nfs/dbraw/zinc/70/41/95/572704195.db2.gz DRIOVBFXZLSCES-LURJTMIESA-N 0 1 198.226 -0.200 10 0 ABAEMN COC(=O)[C@H](C)NCc1nnc[nH]1 85231214 572704776 /nfs/dbraw/zinc/70/47/76/572704776.db2.gz JZKAKJMGVUIUOP-YFKPBYRVSA-N 0 1 184.199 -0.544 10 0 ABAEMN O=[P@]([O-])(O)CCN1CC[NH2+]CC1 196539132 572704944 /nfs/dbraw/zinc/70/49/44/572704944.db2.gz NAPTZZSISSLBIQ-UHFFFAOYSA-N 0 1 194.171 -0.931 10 0 ABAEMN COC[C@H](O)CNCc1cnoc1 70590214 572706931 /nfs/dbraw/zinc/70/69/31/572706931.db2.gz GHGYNRMYSRQBPS-MRVPVSSYSA-N 0 1 186.211 -0.229 10 0 ABAEMN C[C@](O)(CO)CNCc1cnccn1 85252026 572709190 /nfs/dbraw/zinc/70/91/90/572709190.db2.gz YARRYJCOEGWKSW-SECBINFHSA-N 0 1 197.238 -0.691 10 0 ABAEMN CCN1C[C@H](C)CNC(=O)[C@H]1CO 253621195 572707391 /nfs/dbraw/zinc/70/73/91/572707391.db2.gz ZPFYRZJVCUSCQP-HTQZYQBOSA-N 0 1 186.255 -0.565 10 0 ABAEMN CCN1C[C@@H](C)CNC(=O)[C@H]1CO 253621196 572707704 /nfs/dbraw/zinc/70/77/04/572707704.db2.gz ZPFYRZJVCUSCQP-JGVFFNPUSA-N 0 1 186.255 -0.565 10 0 ABAEMN C[C@@H](NC[C@@](C)(O)CO)c1cc[nH]n1 85251058 572711452 /nfs/dbraw/zinc/71/14/52/572711452.db2.gz XKWOSTPWSFAAEK-VXNVDRBHSA-N 0 1 199.254 -0.196 10 0 ABAEMN CS(=O)(=O)NCCNCCF 87774770 572707887 /nfs/dbraw/zinc/70/78/87/572707887.db2.gz HVCVANCCFAPFAP-UHFFFAOYSA-N 0 1 184.236 -0.905 10 0 ABAEMN CC[C@H](C)[C@H]([NH3+])[C@H](O)[P@@](=O)([O-])O 254051317 572708675 /nfs/dbraw/zinc/70/86/75/572708675.db2.gz RCVDFPHUNFZXIF-HCWXCVPCSA-N 0 1 197.171 -0.144 10 0 ABAEMN CC[C@H](C)[C@H]([NH3+])[C@H](O)[P@](=O)([O-])O 254051317 572708677 /nfs/dbraw/zinc/70/86/77/572708677.db2.gz RCVDFPHUNFZXIF-HCWXCVPCSA-N 0 1 197.171 -0.144 10 0 ABAEMN COC(=O)/C(C)=C\CNCC(N)=O 308097139 572708719 /nfs/dbraw/zinc/70/87/19/572708719.db2.gz AKWSYDLEPCGHCB-UTCJRWHESA-N 0 1 186.211 -0.819 10 0 ABAEMN C[N@@H+](CCF)[C@H]1COC[C@@H]1C(=O)[O-] 87776410 572709137 /nfs/dbraw/zinc/70/91/37/572709137.db2.gz LXHRSQJKRRLGGT-BQBZGAKWSA-N 0 1 191.202 -0.013 10 0 ABAEMN C[C@@](O)(CO)CNCc1ccncn1 85251352 572709256 /nfs/dbraw/zinc/70/92/56/572709256.db2.gz RXBWEZISNISJQN-VIFPVBQESA-N 0 1 197.238 -0.691 10 0 ABAEMN C[N@@H+](CCF)[C@@H]1COC[C@@H]1C(=O)[O-] 87776409 572710438 /nfs/dbraw/zinc/71/04/38/572710438.db2.gz LXHRSQJKRRLGGT-NKWVEPMBSA-N 0 1 191.202 -0.013 10 0 ABAEMN C[C@](O)(CO)CNCc1ccncn1 85251350 572710444 /nfs/dbraw/zinc/71/04/44/572710444.db2.gz RXBWEZISNISJQN-SECBINFHSA-N 0 1 197.238 -0.691 10 0 ABAEMN C[C@H](NC[C@](C)(O)CO)c1cc[nH]n1 85251052 572710467 /nfs/dbraw/zinc/71/04/67/572710467.db2.gz XKWOSTPWSFAAEK-CBAPKCEASA-N 0 1 199.254 -0.196 10 0 ABAEMN C[C@@](O)(CO)CNCc1cnccn1 85252028 572710519 /nfs/dbraw/zinc/71/05/19/572710519.db2.gz YARRYJCOEGWKSW-VIFPVBQESA-N 0 1 197.238 -0.691 10 0 ABAEMN CC[C@H](C)[C@@H]([NH3+])[C@H](O)[P@@](=O)([O-])O 254051319 572710556 /nfs/dbraw/zinc/71/05/56/572710556.db2.gz RCVDFPHUNFZXIF-KVQBGUIXSA-N 0 1 197.171 -0.144 10 0 ABAEMN CC[C@H](C)[C@@H]([NH3+])[C@H](O)[P@](=O)([O-])O 254051319 572710558 /nfs/dbraw/zinc/71/05/58/572710558.db2.gz RCVDFPHUNFZXIF-KVQBGUIXSA-N 0 1 197.171 -0.144 10 0 ABAEMN CS(=O)(=O)CCCNCCF 87774838 572710601 /nfs/dbraw/zinc/71/06/01/572710601.db2.gz TYGQXDUGQVBTKR-UHFFFAOYSA-N 0 1 183.248 -0.020 10 0 ABAEMN C[C@@](O)(CO)CNCc1ccccn1 85250846 572711018 /nfs/dbraw/zinc/71/10/18/572711018.db2.gz ZYGXSXCSIKXTCC-JTQLQIEISA-N 0 1 196.250 -0.086 10 0 ABAEMN C[C@@](O)(CO)CNCc1cnco1 85251094 572711364 /nfs/dbraw/zinc/71/13/64/572711364.db2.gz FIPULBSDBRQRMK-QMMMGPOBSA-N 0 1 186.211 -0.493 10 0 ABAEMN C[C@H](NC[C@@](C)(O)CO)c1cc[nH]n1 85251056 572711541 /nfs/dbraw/zinc/71/15/41/572711541.db2.gz XKWOSTPWSFAAEK-IONNQARKSA-N 0 1 199.254 -0.196 10 0 ABAEMN C[C@@H](NC[C@](C)(O)CO)c1cc[nH]n1 85251054 572711619 /nfs/dbraw/zinc/71/16/19/572711619.db2.gz XKWOSTPWSFAAEK-APPZFPTMSA-N 0 1 199.254 -0.196 10 0 ABAEMN C[C@](O)(CO)CNCc1ccccn1 85250844 572711687 /nfs/dbraw/zinc/71/16/87/572711687.db2.gz ZYGXSXCSIKXTCC-SNVBAGLBSA-N 0 1 196.250 -0.086 10 0 ABAEMN C[N@H+]1CCN2C(=O)C[C@H](C(=O)[O-])[C@@H]2C1 250381949 572715774 /nfs/dbraw/zinc/71/57/74/572715774.db2.gz MJWIRHPHIKCFHO-BQBZGAKWSA-N 0 1 198.222 -0.767 10 0 ABAEMN CNCc1cn(CCC(=O)NC)nn1 85272692 572716967 /nfs/dbraw/zinc/71/69/67/572716967.db2.gz SKFSBGUCMUTZHR-UHFFFAOYSA-N 0 1 197.242 -0.866 10 0 ABAEMN NCc1nnnn1[C@H]1C[C@H]2CC[C@@H]1O2 87792321 572717643 /nfs/dbraw/zinc/71/76/43/572717643.db2.gz QCUNESLSQYFSOK-VQVTYTSYSA-N 0 1 195.226 -0.376 10 0 ABAEMN CNCc1cn(C[C@H](C)C(N)=O)nn1 85272345 572717712 /nfs/dbraw/zinc/71/77/12/572717712.db2.gz RQQQETFCQXVATG-LURJTMIESA-N 0 1 197.242 -0.881 10 0 ABAEMN CC(=O)[C@@H](C)N(C)CCO 48937289 572717984 /nfs/dbraw/zinc/71/79/84/572717984.db2.gz CTNXRAXEBLMURC-ZCFIWIBFSA-N 0 1 145.202 -0.112 10 0 ABAEMN CNCc1cn(Cc2ncno2)nn1 85272568 572718296 /nfs/dbraw/zinc/71/82/96/572718296.db2.gz YSFQGIXCOXONDV-UHFFFAOYSA-N 0 1 194.198 -0.571 10 0 ABAEMN CNCc1cn(Cc2ncon2)nn1 85272634 572718718 /nfs/dbraw/zinc/71/87/18/572718718.db2.gz MDTICJUIJIZSAO-UHFFFAOYSA-N 0 1 194.198 -0.571 10 0 ABAEMN CNCc1cn([C@@H](C)C(=O)NC)nn1 85272716 572719054 /nfs/dbraw/zinc/71/90/54/572719054.db2.gz GJWZIUDQVSKSQL-LURJTMIESA-N 0 1 197.242 -0.696 10 0 ABAEMN CNCc1cn(CCNC(C)=O)nn1 85272770 572719061 /nfs/dbraw/zinc/71/90/61/572719061.db2.gz PSIMFEZYIADGFO-UHFFFAOYSA-N 0 1 197.242 -0.866 10 0 ABAEMN CC(=O)[C@H](C)N(C)CCO 48937285 572719108 /nfs/dbraw/zinc/71/91/08/572719108.db2.gz CTNXRAXEBLMURC-LURJTMIESA-N 0 1 145.202 -0.112 10 0 ABAEMN CCNCc1nnnn1[C@H]1CCOC1 87789389 572719281 /nfs/dbraw/zinc/71/92/81/572719281.db2.gz FXQSXJLDGJYTLF-ZETCQYMHSA-N 0 1 197.242 -0.256 10 0 ABAEMN CN(C)CCn1cc(C=O)nn1 85272152 572720060 /nfs/dbraw/zinc/72/00/60/572720060.db2.gz IHRICEUZITUQKD-UHFFFAOYSA-N 0 1 168.200 -0.348 10 0 ABAEMN CNCc1cn([C@H](C)C(=O)NC)nn1 85272717 572719784 /nfs/dbraw/zinc/71/97/84/572719784.db2.gz GJWZIUDQVSKSQL-ZCFIWIBFSA-N 0 1 197.242 -0.696 10 0 ABAEMN CCNCc1cn(CCC(N)=O)nn1 85272956 572719800 /nfs/dbraw/zinc/71/98/00/572719800.db2.gz XINBKBPDDGLRCX-UHFFFAOYSA-N 0 1 197.242 -0.737 10 0 ABAEMN CNCc1cn(C[C@@H](C)C(N)=O)nn1 85272347 572719907 /nfs/dbraw/zinc/71/99/07/572719907.db2.gz RQQQETFCQXVATG-ZCFIWIBFSA-N 0 1 197.242 -0.881 10 0 ABAEMN CCCNCc1cn(CC(N)=O)nn1 85273138 572720230 /nfs/dbraw/zinc/72/02/30/572720230.db2.gz SSNYEPHQUCXNMV-UHFFFAOYSA-N 0 1 197.242 -0.737 10 0 ABAEMN NCc1nnnn1[C@@H]1C[C@H]2CC[C@@H]1O2 87792320 572720339 /nfs/dbraw/zinc/72/03/39/572720339.db2.gz QCUNESLSQYFSOK-QYNIQEEDSA-N 0 1 195.226 -0.376 10 0 ABAEMN CCNCc1nnnn1[C@@H]1CCOC1 87789387 572720420 /nfs/dbraw/zinc/72/04/20/572720420.db2.gz FXQSXJLDGJYTLF-SSDOTTSWSA-N 0 1 197.242 -0.256 10 0 ABAEMN C[N@H+]1CCN2C(=O)C[C@H](C(=O)[O-])[C@H]2C1 250381956 572720541 /nfs/dbraw/zinc/72/05/41/572720541.db2.gz MJWIRHPHIKCFHO-NKWVEPMBSA-N 0 1 198.222 -0.767 10 0 ABAEMN O=C(CCSO)N1CCNCC1 527081060 572720629 /nfs/dbraw/zinc/72/06/29/572720629.db2.gz CRPXJLKYBBBGHY-UHFFFAOYSA-N 0 1 189.260 -0.113 10 0 ABAEMN C[C@@H]1CCCN[C@H]1c1nnc(N)n1N 235321050 572721172 /nfs/dbraw/zinc/72/11/72/572721172.db2.gz LDVOGGUAFXCZAQ-PHDIDXHHSA-N 0 1 196.258 -0.365 10 0 ABAEMN O=C(CSO)N1CCNCC1 527079692 572721560 /nfs/dbraw/zinc/72/15/60/572721560.db2.gz VRBSPFSTJXSHPV-UHFFFAOYSA-N 0 1 175.233 -0.503 10 0 ABAEMN NC(=O)Cn1cnc(CNC2CC2)c1 236180022 572722118 /nfs/dbraw/zinc/72/21/18/572722118.db2.gz BINXMMNJLJROON-UHFFFAOYSA-N 0 1 194.238 -0.380 10 0 ABAEMN COCCN1CC[N@@H+](C)[C@H](CO)C1 250387853 572723452 /nfs/dbraw/zinc/72/34/52/572723452.db2.gz OJQRJAZEURSFCD-VIFPVBQESA-N 0 1 188.271 -0.759 10 0 ABAEMN COCCN1CCN(C)[C@H](CO)C1 250387853 572723456 /nfs/dbraw/zinc/72/34/56/572723456.db2.gz OJQRJAZEURSFCD-VIFPVBQESA-N 0 1 188.271 -0.759 10 0 ABAEMN CNCc1nnnn1CCOC 54745984 572723467 /nfs/dbraw/zinc/72/34/67/572723467.db2.gz UEFGLZNACDLBPO-UHFFFAOYSA-N 0 1 171.204 -0.961 10 0 ABAEMN C[N@H+]1CCN(C2CC2)[C@@H](CO)C1 250384439 572723496 /nfs/dbraw/zinc/72/34/96/572723496.db2.gz MXQFDLMTFVRSBW-SECBINFHSA-N 0 1 170.256 -0.243 10 0 ABAEMN CO[C@@H]1C[C@@H](N2C[C@@H](N)C2=O)C1(C)C 234804704 572725826 /nfs/dbraw/zinc/72/58/26/572725826.db2.gz ANWYRFPECWQRPU-BWZBUEFSSA-N 0 1 198.266 -0.031 10 0 ABAEMN CNCc1nnnn1CC(F)(F)F 54745548 572724503 /nfs/dbraw/zinc/72/45/03/572724503.db2.gz QKFPONTUCZJRTM-UHFFFAOYSA-N 0 1 195.148 -0.045 10 0 ABAEMN NC(=O)CCCNc1ccnc(N)n1 87819787 572728025 /nfs/dbraw/zinc/72/80/25/572728025.db2.gz QRWIQNSSICDQGW-UHFFFAOYSA-N 0 1 195.226 -0.264 10 0 ABAEMN Cc1nc(C[NH2+]CC(=O)[O-])c[nH]1 54821586 572727874 /nfs/dbraw/zinc/72/78/74/572727874.db2.gz ZSOGGPOBHBMRAT-UHFFFAOYSA-N 0 1 169.184 -0.108 10 0 ABAEMN Cc1nc[nH]c1CNCC(N)=O 54793412 572728083 /nfs/dbraw/zinc/72/80/83/572728083.db2.gz LJFCRPKYPLLCBL-UHFFFAOYSA-N 0 1 168.200 -0.707 10 0 ABAEMN CCNC(=O)NCc1cc(=O)n(C)[nH]1 307627489 572728440 /nfs/dbraw/zinc/72/84/40/572728440.db2.gz JFUBRVXBFYGLKB-UHFFFAOYSA-N 0 1 198.226 -0.468 10 0 ABAEMN Cc1nc[nH]c1CN[C@@H](C)C(N)=O 54794597 572729203 /nfs/dbraw/zinc/72/92/03/572729203.db2.gz OBLUCQOMTLSDFJ-LURJTMIESA-N 0 1 182.227 -0.318 10 0 ABAEMN C[NH2+][C@H](C)C[P@](=O)([O-])O 196662971 572729502 /nfs/dbraw/zinc/72/95/02/572729502.db2.gz WTZRXKUWOBEBHR-SCSAIBSYSA-N 0 1 153.118 -0.228 10 0 ABAEMN C[NH2+][C@@H](C)C[P@](=O)([O-])O 196662963 572729940 /nfs/dbraw/zinc/72/99/40/572729940.db2.gz WTZRXKUWOBEBHR-BYPYZUCNSA-N 0 1 153.118 -0.228 10 0 ABAEMN NC(=O)[C@H]1CC[N@H+](/C=C\C(=O)[O-])C1 308100930 572730409 /nfs/dbraw/zinc/73/04/09/572730409.db2.gz DWNGKWFJORFKCI-DNDNTSGYSA-N 0 1 184.195 -0.608 10 0 ABAEMN C[C@@H]1CN(C)CCN1c1n[nH]c(N)n1 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ABAEMN C[NH+]1CCC2(CC1)CC(=O)[N-]O2 258616018 573263267 /nfs/dbraw/zinc/26/32/67/573263267.db2.gz WJBDIUWWMPDYHJ-UHFFFAOYSA-N 0 1 170.212 -0.098 10 0 ABAEMN O=C([O-])[C@@H]1CC[N@@H+]2CCC[C@H]2[C@H]1O 257983064 573263305 /nfs/dbraw/zinc/26/33/05/573263305.db2.gz ZWLDRPHSRWGTTF-CSMHCCOUSA-N 0 1 185.223 -0.084 10 0 ABAEMN CN1C=C(C(N)=O)C=C[C@@H]1N 238326038 573263422 /nfs/dbraw/zinc/26/34/22/573263422.db2.gz AQGJMGYBNLHXNK-ZCFIWIBFSA-N 0 1 153.185 -0.858 10 0 ABAEMN CCC[C@@H](CNc1nc(N)n[nH]1)OC 393513559 573263678 /nfs/dbraw/zinc/26/36/78/573263678.db2.gz JZWYAEOFQAAFPH-LURJTMIESA-N 0 1 199.258 -0.134 10 0 ABAEMN CCO[N-]C(=O)[C@H]1C=C[C@H]([NH3+])C1 86093558 573263761 /nfs/dbraw/zinc/26/37/61/573263761.db2.gz QLRAZZKMQSUCPL-BQBZGAKWSA-N 0 1 170.212 -0.043 10 0 ABAEMN CC(=O)CN1CCCN[C@H](C)C1=O 257982948 573263841 /nfs/dbraw/zinc/26/38/41/573263841.db2.gz FDSYOQMMWDHGCN-MRVPVSSYSA-N 0 1 184.239 -0.214 10 0 ABAEMN CCO[N-]C(=O)[C@@H]1C=C[C@@H]([NH3+])C1 86093554 573263941 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MMBQBNKDFUGUKZ-PSASIEDQSA-N 0 1 198.266 -0.046 10 0 ABAEMN CN1CC[C@@H]2C[N@@H+](C)C[C@]2(C(=O)[O-])C1 238327723 573266852 /nfs/dbraw/zinc/26/68/52/573266852.db2.gz MMBQBNKDFUGUKZ-PSASIEDQSA-N 0 1 198.266 -0.046 10 0 ABAEMN CC(C)[NH2+]C[C@@H](N)CC(=O)[O-] 258615693 573267781 /nfs/dbraw/zinc/26/77/81/573267781.db2.gz WEXMNOMLAFEDAP-LURJTMIESA-N 0 1 160.217 -0.214 10 0 ABAEMN Cn1nc(CO)[nH]c1=O 259063931 573267823 /nfs/dbraw/zinc/26/78/23/573267823.db2.gz BPHFAOJRKCRJRC-UHFFFAOYSA-N 0 1 129.119 -0.987 10 0 ABAEMN CC(C)[NH2+]C[C@H](N)CC(=O)[O-] 258615696 573268017 /nfs/dbraw/zinc/26/80/17/573268017.db2.gz WEXMNOMLAFEDAP-ZCFIWIBFSA-N 0 1 160.217 -0.214 10 0 ABAEMN C[C@@H]1[NH2+]CCN(CCC(=O)[O-])C1=O 258266188 573268144 /nfs/dbraw/zinc/26/81/44/573268144.db2.gz UKRAMWNMZTTYIV-LURJTMIESA-N 0 1 186.211 -0.719 10 0 ABAEMN CCC[C@H](CNc1nc(N)n[nH]1)OC 393513560 573268425 /nfs/dbraw/zinc/26/84/25/573268425.db2.gz JZWYAEOFQAAFPH-ZCFIWIBFSA-N 0 1 199.258 -0.134 10 0 ABAEMN Cc1cccc(C[C@@H](N)C(N)=O)n1 86136376 573268805 /nfs/dbraw/zinc/26/88/05/573268805.db2.gz MAUMTJLBOOGTDF-MRVPVSSYSA-N 0 1 179.223 -0.255 10 0 ABAEMN C[C@@H]1C[N@H+](C)[C@@H](CC(=O)[O-])C(=O)N1 251590182 573269077 /nfs/dbraw/zinc/26/90/77/573269077.db2.gz FPERMICPMWISIS-RITPCOANSA-N 0 1 186.211 -0.720 10 0 ABAEMN C[C@@H]1C[N@@H+](C)[C@@H](CC(=O)[O-])C(=O)N1 251590182 573269082 /nfs/dbraw/zinc/26/90/82/573269082.db2.gz FPERMICPMWISIS-RITPCOANSA-N 0 1 186.211 -0.720 10 0 ABAEMN CNC(=O)CNC(=S)SC 238329746 573269781 /nfs/dbraw/zinc/26/97/81/573269781.db2.gz NNYXZPDLMWGSSD-UHFFFAOYSA-N 0 1 178.282 -0.030 10 0 ABAEMN C[C@@H]1C(=O)N(CCO)CCC[N@@H+]1C 258274138 573269799 /nfs/dbraw/zinc/26/97/99/573269799.db2.gz UUYKIAMUIRYXBZ-MRVPVSSYSA-N 0 1 186.255 -0.469 10 0 ABAEMN C[C@@H]1C(=O)N(CCO)CCCN1C 258274138 573269803 /nfs/dbraw/zinc/26/98/03/573269803.db2.gz UUYKIAMUIRYXBZ-MRVPVSSYSA-N 0 1 186.255 -0.469 10 0 ABAEMN C[C@@]1(CO)COCCN1CCCO 393579781 573272679 /nfs/dbraw/zinc/27/26/79/573272679.db2.gz DIPBKVBBAJQYIX-SECBINFHSA-N 0 1 189.255 -0.548 10 0 ABAEMN COCC[NH2+]CC[C@H](N)C(=O)[O-] 258616964 573272686 /nfs/dbraw/zinc/27/26/86/573272686.db2.gz JBDOGPHPPYKBTK-LURJTMIESA-N 0 1 176.216 -0.976 10 0 ABAEMN C[N@@H+]1CCN[C@@H](c2c(O)[n-][nH]c2=O)C1 105687007 573272462 /nfs/dbraw/zinc/27/24/62/573272462.db2.gz SRAFACXCMIDZOE-RXMQYKEDSA-N 0 1 198.226 -0.603 10 0 ABAEMN C[N@H+]1CCN[C@@H](c2c(O)[n-][nH]c2=O)C1 105687007 573272466 /nfs/dbraw/zinc/27/24/66/573272466.db2.gz SRAFACXCMIDZOE-RXMQYKEDSA-N 0 1 198.226 -0.603 10 0 ABAEMN C[C@]1(CO)COCCN1CCCO 393579787 573275426 /nfs/dbraw/zinc/27/54/26/573275426.db2.gz DIPBKVBBAJQYIX-VIFPVBQESA-N 0 1 189.255 -0.548 10 0 ABAEMN O=c1[nH][n-]c(O)c1[C@H]1COCC[NH2+]1 105702649 573275617 /nfs/dbraw/zinc/27/56/17/573275617.db2.gz MELWMSJZAGPBRC-SCSAIBSYSA-N 0 1 185.183 -0.518 10 0 ABAEMN C[C@H]([NH3+])c1cc(=O)[nH][n-]1 105730833 573278524 /nfs/dbraw/zinc/27/85/24/573278524.db2.gz DGVSTGLLEQRESF-VKHMYHEASA-N 0 1 127.147 -0.791 10 0 ABAEMN Cn1nccc1NC[C@@H]1COCCN1 236095766 573279717 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