smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccccc1[O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000005411514 230369556 /nfs/dbraw/zinc/36/95/56/230369556.db2.gz ZQFWGRQXHGOOEF-CHWFTXMASA-N -1 3 287.268 -2.233 40 0 CAABHM CN(C)c1ncc(CN[C@@H](CC(N)=O)C(=O)[O-])cn1 ZINC000218763321 282321054 /nfs/dbraw/zinc/32/10/54/282321054.db2.gz SCGKQWJEAKBCOL-QMMMGPOBSA-N -1 3 267.289 -1.039 40 0 CAABHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1Cl ZINC000000402823 372750178 /nfs/dbraw/zinc/75/01/78/372750178.db2.gz NJCXGFKPQSFZIB-LYFYHCNISA-N -1 3 262.649 -1.169 40 0 CAABHM [O-]N=c1nc[nH]c2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000000040153 372751141 /nfs/dbraw/zinc/75/11/41/372751141.db2.gz QROZCFCNYCVEDO-HUEBKHCJSA-N -1 3 283.244 -1.761 40 0 biogenic,in-vitro CAABHM CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000001576323 372754546 /nfs/dbraw/zinc/75/45/46/372754546.db2.gz JMEWFDUAFKVAAT-WDSKDSINSA-N -1 3 263.319 -1.488 40 0 endogenous,in-man CAABHM N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000002390911 372761764 /nfs/dbraw/zinc/76/17/64/372761764.db2.gz OAMLVOVXNKILLQ-BQBZGAKWSA-N -1 3 261.278 -1.513 40 0 endogenous,in-man CAABHM Cc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1 ZINC000016980250 372795747 /nfs/dbraw/zinc/79/57/47/372795747.db2.gz SOTIPZUHKSPAMN-YRCUVVFSSA-N -1 3 282.256 -1.960 40 0 CAABHM O=c1[n-]cnc2c1nnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000014858557 372792286 /nfs/dbraw/zinc/79/22/86/372792286.db2.gz NNCMCLOTZNUFJG-HFXAWCPLSA-N -1 3 269.217 -2.462 40 0 CAABHM O=c1[n-]nnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000016980945 372794491 /nfs/dbraw/zinc/79/44/91/372794491.db2.gz LSMBOEFDMAIXTM-HFXAWCPLSA-N -1 3 269.217 -2.462 40 0 CAABHM Nc1nc2c(c(=O)[n-]1)NC([C@@H](O)[C@H](O)C=O)CN2 ZINC000003869856 372768017 /nfs/dbraw/zinc/76/80/17/372768017.db2.gz YQIFAMYNGGOTFB-INEUFUBQSA-N -1 3 255.234 -2.436 40 0 endogenous,in-man CAABHM CNc1nc2c(nc[n-]c2=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004340295 372769944 /nfs/dbraw/zinc/76/99/44/372769944.db2.gz LZMXAHTVDAQHAM-HGOUYRHRSA-N -1 3 297.271 -2.227 40 0 CAABHM O=c1[n-]cnc2c1nc(NO)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000017419757 372795367 /nfs/dbraw/zinc/79/53/67/372795367.db2.gz YOYBCGAPWORLGO-FULWYAMNSA-N -1 3 299.243 -2.056 40 0 CAABHM O=C([O-])c1[nH]c(=O)[nH]c(=O)c1CN(CCO)CCO ZINC000096838250 372862846 /nfs/dbraw/zinc/86/28/46/372862846.db2.gz BHMJURYDIDRJLN-UHFFFAOYSA-N -1 3 273.245 -2.452 40 0 CAABHM O=P([O-])([O-])N1CCCNCC[NH2+]CCCNCC1 ZINC000068606647 372864398 /nfs/dbraw/zinc/86/43/98/372864398.db2.gz XUQAVWRYZLTVRE-UHFFFAOYSA-N -1 3 280.309 -1.056 40 0 CAABHM COC(=O)c1c[n-]nc1S(=O)(=O)N1CCNCC1 ZINC000096517043 372857296 /nfs/dbraw/zinc/85/72/96/372857296.db2.gz CMKAYVMUWDTWDJ-UHFFFAOYSA-N -1 3 274.302 -1.210 40 0 CAABHM NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000100497895 372898993 /nfs/dbraw/zinc/89/89/93/372898993.db2.gz HUBDAQAXLBPWSP-BQBZGAKWSA-N -1 3 269.261 -2.498 40 0 CAABHM NCC(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)NCC(=O)[O-] ZINC000100497895 372898996 /nfs/dbraw/zinc/89/89/96/372898996.db2.gz HUBDAQAXLBPWSP-BQBZGAKWSA-N -1 3 269.261 -2.498 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1F ZINC000001434684 373006939 /nfs/dbraw/zinc/00/69/39/373006939.db2.gz IXJSKGVGPNZCGA-LZCNBPATSA-N -1 3 262.193 -2.713 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1Cl ZINC000058486205 373246850 /nfs/dbraw/zinc/24/68/50/373246850.db2.gz NJCXGFKPQSFZIB-QYNIQEEDSA-N -1 3 262.649 -1.169 40 0 CAABHM CCCCOC(=S)[N-][C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000222352744 373303657 /nfs/dbraw/zinc/30/36/57/373303657.db2.gz LFHBDQBNOIQVEP-MQIGXGKASA-N -1 3 295.357 -1.523 40 0 CAABHM CCCOC(=S)[N-][C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O ZINC000222353912 373304290 /nfs/dbraw/zinc/30/42/90/373304290.db2.gz NMCPBQUOPSPCMI-DKXJUACHSA-N -1 3 251.304 -1.274 40 0 CAABHM CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)[O-])C[C@@H]2O ZINC000257292335 373308621 /nfs/dbraw/zinc/30/86/21/373308621.db2.gz QLAKUVAHBFSHOJ-ONGXEEELSA-N -1 3 292.357 -1.068 40 0 CAABHM [O-]N=c1nc[nH]c2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000001715463 373595633 /nfs/dbraw/zinc/59/56/33/373595633.db2.gz QROZCFCNYCVEDO-DEGSGYPDSA-N -1 3 283.244 -1.761 40 0 biogenic,in-vitro CAABHM O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1c[nH]c(=O)[n-]c1=O ZINC000575421346 373600513 /nfs/dbraw/zinc/60/05/13/373600513.db2.gz PDODRBZLKLPLFA-INEUFUBQSA-N -1 3 286.269 -1.417 40 0 CAABHM O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1c[nH]c(=O)[n-]c1=O ZINC000575421352 373600641 /nfs/dbraw/zinc/60/06/41/373600641.db2.gz PDODRBZLKLPLFA-UJURSFKZSA-N -1 3 286.269 -1.417 40 0 CAABHM C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-] ZINC000004097160 296208357 /nfs/dbraw/zinc/20/83/57/296208357.db2.gz MSFSPUZXLOGKHJ-KTZFPWNASA-N -1 3 251.235 -2.758 40 0 in-vitro CAABHM [O-]N=c1nc[nH]c2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O ZINC000017027306 374026154 /nfs/dbraw/zinc/02/61/54/374026154.db2.gz QROZCFCNYCVEDO-CMEPRQAFSA-N -1 3 283.244 -1.761 40 0 biogenic,in-vitro CAABHM CO[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c1nc[n-]c2=O ZINC000002381519 374040019 /nfs/dbraw/zinc/04/00/19/374040019.db2.gz HPHXOIULGYVAKW-RYVZHVEOSA-N -1 3 282.256 -1.615 40 0 CAABHM COC(=O)c1cc(=O)[n-]c2c1c(=O)[nH]c(=O)n2C ZINC000017064677 284515519 /nfs/dbraw/zinc/51/55/19/284515519.db2.gz HSDHSEVUKRCSTM-UHFFFAOYSA-N -1 3 251.198 -1.298 40 0 CAABHM C[C@H](O)[C@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@@H](O)[C@H]1O ZINC000005503425 299549451 /nfs/dbraw/zinc/54/94/51/299549451.db2.gz GNEUXCLUOVTONK-DMTJHGDPSA-N -1 3 282.256 -1.880 40 0 CAABHM C[C@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-] ZINC000004521704 299566524 /nfs/dbraw/zinc/56/65/24/299566524.db2.gz MSFSPUZXLOGKHJ-YOQZMRDMSA-N -1 3 251.235 -2.758 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)cc1F ZINC000103004833 296524009 /nfs/dbraw/zinc/52/40/09/296524009.db2.gz IXJSKGVGPNZCGA-VUBPFVNUSA-N -1 3 262.193 -2.713 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Cl ZINC000005103281 296524035 /nfs/dbraw/zinc/52/40/35/296524035.db2.gz LDCUBKKZHSYQTJ-LENIQADQSA-N -1 3 278.648 -2.199 40 0 CAABHM CCC1(CCNC(=O)CN)C(=O)[N-]C(=O)NC1=O ZINC000001752370 409320028 /nfs/dbraw/zinc/32/00/28/409320028.db2.gz MJYDDZFJEDKCTH-UHFFFAOYSA-N -1 3 256.262 -1.786 40 0 CAABHM CN(CCO)CCOC(=S)[N-][C@@H]1CCS(=O)(=O)C1 ZINC000040168417 409402806 /nfs/dbraw/zinc/40/28/06/409402806.db2.gz LCQDBBHEXYRWOI-SECBINFHSA-N -1 3 296.414 -1.011 40 0 CAABHM CO[C@H]1[C@@H](O)[C@H](n2cnc3c2nc[n-]c3=O)O[C@H]1CO ZINC000253534168 409521971 /nfs/dbraw/zinc/52/19/71/409521971.db2.gz ABXDBVMGRKZFRC-TXRROPDSSA-N -1 3 282.256 -1.203 40 0 biogenic,in-vitro CAABHM C[C@@H](O)[C@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@@H](O)[C@H]1O ZINC000005503539 287115855 /nfs/dbraw/zinc/11/58/55/287115855.db2.gz GNEUXCLUOVTONK-KIEKWIABSA-N -1 3 282.256 -1.880 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1F ZINC000003871128 169918179 /nfs/dbraw/zinc/91/81/79/169918179.db2.gz FHIDNBAQOFJWCA-SKHQTKALSA-N -1 3 262.193 -2.713 40 0 CAABHM O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000004808156 170020779 /nfs/dbraw/zinc/02/07/79/170020779.db2.gz QXDXBKZJFLRLCM-GCJQMDKQSA-N -1 3 260.202 -3.146 40 0 CAABHM Nc1nc2c(nc[n-]c2=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004878211 170035813 /nfs/dbraw/zinc/03/58/13/170035813.db2.gz OBCXRIVPFSZZSN-HAVMAKPUSA-N -1 3 283.244 -2.687 40 0 CAABHM O=c1[n-]c(NO)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004963333 170046164 /nfs/dbraw/zinc/04/61/64/170046164.db2.gz FIVISIYENNPLER-HAVMAKPUSA-N -1 3 299.243 -2.468 40 0 CAABHM O=c1[n-]cc(F)c(=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000005012329 170055446 /nfs/dbraw/zinc/05/54/46/170055446.db2.gz CFYQMKPQRGCEPB-GCJQMDKQSA-N -1 3 262.193 -2.713 40 0 CAABHM O=c1[n-]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Cl ZINC000005103283 170066513 /nfs/dbraw/zinc/06/65/13/170066513.db2.gz LDCUBKKZHSYQTJ-GCJQMDKQSA-N -1 3 278.648 -2.199 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@@H]1O[C@@H](CF)[C@@H](O)[C@@H]1O ZINC000005106295 170066626 /nfs/dbraw/zinc/06/66/26/170066626.db2.gz BCNVEAWSQQQYFF-PERBPWGJSA-N -1 3 270.220 -1.292 40 0 CAABHM Cc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1 ZINC000005158668 170072194 /nfs/dbraw/zinc/07/21/94/170072194.db2.gz SOTIPZUHKSPAMN-POYYFJLXSA-N -1 3 282.256 -1.960 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1F ZINC000005432469 170099003 /nfs/dbraw/zinc/09/90/03/170099003.db2.gz YHWGRVDTEORPPJ-OEQWSMLSSA-N -1 3 292.219 -3.352 40 0 CAABHM O=c1[n-]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1F ZINC000005432467 170099124 /nfs/dbraw/zinc/09/91/24/170099124.db2.gz YHWGRVDTEORPPJ-LYNCRYNASA-N -1 3 292.219 -3.352 40 0 CAABHM O=c1[n-]nnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005647629 170124063 /nfs/dbraw/zinc/12/40/63/170124063.db2.gz LSMBOEFDMAIXTM-PXMDKTAGSA-N -1 3 269.217 -2.874 40 0 CAABHM O=c1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[nH]c(=O)[n-]1 ZINC000005766331 170138952 /nfs/dbraw/zinc/13/89/52/170138952.db2.gz ZXUIESNWDQZRFE-QTEJIDMNSA-N -1 3 289.244 -3.725 40 0 CAABHM N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1cc(F)c(=O)[n-]c1=O ZINC000005886534 170150482 /nfs/dbraw/zinc/15/04/82/170150482.db2.gz FFQIVMIMSJNARO-MNDKRXPHSA-N -1 3 291.235 -3.386 40 0 CAABHM O=c1ncnc2[n-]n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc1-2 ZINC000006499772 170206989 /nfs/dbraw/zinc/20/69/89/170206989.db2.gz ZHSGHNBMRIOXLR-DHCFDGJBSA-N -1 3 268.229 -2.317 40 0 CAABHM O=c1ncnc2[n-]n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc1-2 ZINC000006499776 170207370 /nfs/dbraw/zinc/20/73/70/170207370.db2.gz ZHSGHNBMRIOXLR-MPXCPUAZSA-N -1 3 268.229 -2.317 40 0 CAABHM O=c1[n-]cnc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc21 ZINC000008655265 170344200 /nfs/dbraw/zinc/34/42/00/170344200.db2.gz MXWQXBHNBVOJRP-PXMDKTAGSA-N -1 3 269.217 -2.874 40 0 CAABHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCC[C@@H](CO)C2)c[nH]1 ZINC000036203612 172515464 /nfs/dbraw/zinc/51/54/64/172515464.db2.gz YXBXNSSXQXORCL-SSDOTTSWSA-N -1 3 289.313 -1.544 40 0 CAABHM O=c1[n-]cnc2[nH]c(N[C@@H]3[C@H](O)O[C@H](O)[C@@H](O)[C@H]3O)nc21 ZINC000408723344 260029455 /nfs/dbraw/zinc/02/94/55/260029455.db2.gz RUBHLKTWRMUHMG-HPUCOKFQSA-N -1 3 299.243 -3.350 40 0 CAABHM NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000100497859 303366694 /nfs/dbraw/zinc/36/66/94/303366694.db2.gz OCFPWXJLIKLFJA-BQBZGAKWSA-N -1 3 269.261 -2.498 40 0 CAABHM NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000100497859 303366695 /nfs/dbraw/zinc/36/66/95/303366695.db2.gz OCFPWXJLIKLFJA-BQBZGAKWSA-N -1 3 269.261 -2.498 40 0 CAABHM NCC(=O)NCC(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)[O-] ZINC000100497859 303366697 /nfs/dbraw/zinc/36/66/97/303366697.db2.gz OCFPWXJLIKLFJA-BQBZGAKWSA-N -1 3 269.261 -2.498 40 0 CAABHM NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000100497857 303366903 /nfs/dbraw/zinc/36/69/03/303366903.db2.gz OCFPWXJLIKLFJA-RQJHMYQMSA-N -1 3 269.261 -2.498 40 0 CAABHM NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000100497857 303366906 /nfs/dbraw/zinc/36/69/06/303366906.db2.gz OCFPWXJLIKLFJA-RQJHMYQMSA-N -1 3 269.261 -2.498 40 0 CAABHM NCC(=O)NCC(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)[O-] ZINC000100497857 303366908 /nfs/dbraw/zinc/36/69/08/303366908.db2.gz OCFPWXJLIKLFJA-RQJHMYQMSA-N -1 3 269.261 -2.498 40 0 CAABHM O=c1[n-]c(=O)n([C@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)cc1F ZINC000004804389 304813884 /nfs/dbraw/zinc/81/38/84/304813884.db2.gz ABSZGUKVQXZPRF-CWKFCGSDSA-N -1 3 276.220 -2.323 40 0 CAABHM O=C(Nc1ccccc1[O-])[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000005411509 230369561 /nfs/dbraw/zinc/36/95/61/230369561.db2.gz ZQFWGRQXHGOOEF-GWOFURMSSA-N -1 3 287.268 -2.233 40 0 CAABHM O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1[O-] ZINC000105181098 186045246 /nfs/dbraw/zinc/04/52/46/186045246.db2.gz QXDXBKZJFLRLCM-FZGKIIIMSA-N -1 3 260.202 -3.146 40 0 CAABHM CO[C@@]1(C(=O)[O-])C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1 ZINC000034573039 294113168 /nfs/dbraw/zinc/11/31/68/294113168.db2.gz OMVQZDUAKZZNEF-APDUKXCWSA-N -1 3 281.261 -3.395 40 0 in-vitro CAABHM O=c1[n-]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1F ZINC000001486426 372752977 /nfs/dbraw/zinc/75/29/77/372752977.db2.gz YHWGRVDTEORPPJ-FIJBBSBCSA-N -1 3 292.219 -3.352 40 0 CAABHM CSCC[C@H](N)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000001576325 372755164 /nfs/dbraw/zinc/75/51/64/372755164.db2.gz JMEWFDUAFKVAAT-NTSWFWBYSA-N -1 3 263.319 -1.488 40 0 endogenous,in-man CAABHM O=c1[n-]c(NO)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000001719520 372757066 /nfs/dbraw/zinc/75/70/66/372757066.db2.gz FIVISIYENNPLER-FULWYAMNSA-N -1 3 299.243 -2.468 40 0 CAABHM N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000002516165 372762356 /nfs/dbraw/zinc/76/23/56/372762356.db2.gz BBBXWRGITSUJPB-YUMQZZPRSA-N -1 3 275.305 -1.123 40 0 endogenous,in-man CAABHM [O-]N=c1nc[nH]c2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004104778 372769804 /nfs/dbraw/zinc/76/98/04/372769804.db2.gz QROZCFCNYCVEDO-HGOUYRHRSA-N -1 3 283.244 -1.761 40 0 biogenic,in-vitro CAABHM O=c1[n-]c(=O)n([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1F ZINC000004127199 372770724 /nfs/dbraw/zinc/77/07/24/372770724.db2.gz IXJSKGVGPNZCGA-UAKXSSHOSA-N -1 3 262.193 -2.713 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1Cl ZINC000004536406 372772142 /nfs/dbraw/zinc/77/21/42/372772142.db2.gz NJCXGFKPQSFZIB-ACZMJKKPSA-N -1 3 262.649 -1.169 40 0 CAABHM O=c1[n-]c(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@@H](O)[C@H]1O ZINC000005385168 372774487 /nfs/dbraw/zinc/77/44/87/372774487.db2.gz XAQVEZCAWHLGTR-VCAJRUBLSA-N -1 3 267.201 -3.086 40 0 CAABHM C[C@H](O)[C@@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@@H](O)[C@H]1O ZINC000005503431 372775067 /nfs/dbraw/zinc/77/50/67/372775067.db2.gz GNEUXCLUOVTONK-FYSMDQAHSA-N -1 3 282.256 -1.880 40 0 CAABHM OC[C@@H]1O[C@@H](c2nnc3c(S)[n-]cnc2-3)[C@@H](O)[C@@H]1O ZINC000016923233 372795555 /nfs/dbraw/zinc/79/55/55/372795555.db2.gz LQKUBPCOEHEOEC-ZQLUKILPSA-N -1 3 284.297 -1.204 40 0 CAABHM CCCN(CCO)S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000042453376 372827226 /nfs/dbraw/zinc/82/72/26/372827226.db2.gz POGAJCADVHOMLN-UHFFFAOYSA-N -1 3 277.302 -1.132 40 0 CAABHM NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000100497892 372898162 /nfs/dbraw/zinc/89/81/62/372898162.db2.gz HUBDAQAXLBPWSP-RQJHMYQMSA-N -1 3 269.261 -2.498 40 0 CAABHM NCC(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)NCC(=O)[O-] ZINC000100497892 372898164 /nfs/dbraw/zinc/89/81/64/372898164.db2.gz HUBDAQAXLBPWSP-RQJHMYQMSA-N -1 3 269.261 -2.498 40 0 CAABHM CCCOC(=S)[N-][C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O ZINC000254721469 372954713 /nfs/dbraw/zinc/95/47/13/372954713.db2.gz NMCPBQUOPSPCMI-LXGUWJNJSA-N -1 3 251.304 -1.274 40 0 CAABHM CCCCOC(=S)[N-][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000254308517 372954959 /nfs/dbraw/zinc/95/49/59/372954959.db2.gz LFHBDQBNOIQVEP-SOYHJAILSA-N -1 3 295.357 -1.523 40 0 CAABHM CCCCOC(=S)[N-][C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000254308514 372955072 /nfs/dbraw/zinc/95/50/72/372955072.db2.gz LFHBDQBNOIQVEP-JDDHQFAOSA-N -1 3 295.357 -1.523 40 0 CAABHM CNc1nc2c(nc[n-]c2=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000001238337 372983098 /nfs/dbraw/zinc/98/30/98/372983098.db2.gz LZMXAHTVDAQHAM-HUEBKHCJSA-N -1 3 297.271 -2.227 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1F ZINC000015277609 373026713 /nfs/dbraw/zinc/02/67/13/373026713.db2.gz IXJSKGVGPNZCGA-SKHQTKALSA-N -1 3 262.193 -2.713 40 0 CAABHM CNc1nc2c(nc[n-]c2=O)n1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000012082294 373021456 /nfs/dbraw/zinc/02/14/56/373021456.db2.gz LZMXAHTVDAQHAM-KMPDEGCQSA-N -1 3 297.271 -2.227 40 0 CAABHM O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[O-] ZINC000004808155 373105237 /nfs/dbraw/zinc/10/52/37/373105237.db2.gz QXDXBKZJFLRLCM-LENIQADQSA-N -1 3 260.202 -3.146 40 0 CAABHM CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCC(=O)[O-])C1 ZINC000257215179 373308985 /nfs/dbraw/zinc/30/89/85/373308985.db2.gz CPBQMCFMQLRUSU-SECBINFHSA-N -1 3 271.317 -1.013 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F ZINC000004634665 373498017 /nfs/dbraw/zinc/49/80/17/373498017.db2.gz NRVOTDBYJXFINS-GQTRHBFLSA-N -1 3 270.220 -1.292 40 0 in-vitro CAABHM CNc1ncc(CN[C@H](CC(N)=O)C(=O)[O-])cn1 ZINC000218763444 373486767 /nfs/dbraw/zinc/48/67/67/373486767.db2.gz IEUCBCZCUCFSPM-SSDOTTSWSA-N -1 3 253.262 -1.064 40 0 CAABHM O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c[nH]c(=O)[n-]c1=O ZINC000575421353 373602068 /nfs/dbraw/zinc/60/20/68/373602068.db2.gz PDODRBZLKLPLFA-XINAWCOVSA-N -1 3 286.269 -1.417 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl ZINC000016052715 373700580 /nfs/dbraw/zinc/70/05/80/373700580.db2.gz NJCXGFKPQSFZIB-XVMARJQXSA-N -1 3 262.649 -1.169 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc1F ZINC000253622708 373927323 /nfs/dbraw/zinc/92/73/23/373927323.db2.gz IXJSKGVGPNZCGA-LENIQADQSA-N -1 3 262.193 -2.301 40 0 CAABHM CO[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2c1nc[n-]c2=O ZINC000083290849 374039228 /nfs/dbraw/zinc/03/92/28/374039228.db2.gz HPHXOIULGYVAKW-POYYFJLXSA-N -1 3 282.256 -1.615 40 0 CAABHM CO[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2c1nc[n-]c2=O ZINC000083290848 374039754 /nfs/dbraw/zinc/03/97/54/374039754.db2.gz HPHXOIULGYVAKW-YRCUVVFSSA-N -1 3 282.256 -1.615 40 0 CAABHM COC[C@@H]1O[C@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O ZINC000225456440 374084349 /nfs/dbraw/zinc/08/43/49/374084349.db2.gz ZPSJPRVORZWSKK-POYYFJLXSA-N -1 3 282.256 -1.615 40 0 biogenic,in-vitro CAABHM CCCOC(=S)[N-][C@@H]1OC[C@H](O)[C@H](O)[C@H]1O ZINC000227028204 374139026 /nfs/dbraw/zinc/13/90/26/374139026.db2.gz NMCPBQUOPSPCMI-RULNZFCNSA-N -1 3 251.304 -1.274 40 0 CAABHM Nc1nc2c(nc[n-]c2=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000029248716 374139564 /nfs/dbraw/zinc/13/95/64/374139564.db2.gz OBCXRIVPFSZZSN-GFRUICAKSA-N -1 3 283.244 -2.687 40 0 CAABHM Nc1nc2c(nc[n-]c2=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000029248721 374139840 /nfs/dbraw/zinc/13/98/40/374139840.db2.gz OBCXRIVPFSZZSN-FTWQFJAYSA-N -1 3 283.244 -2.687 40 0 CAABHM O=C(c1cnc[n-]c1=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1 ZINC000257279093 190025503 /nfs/dbraw/zinc/02/55/03/190025503.db2.gz OEZUULDCXQSDPK-GHMZBOCLSA-N -1 3 294.311 -1.300 40 0 CAABHM C[C@H](O[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@H]1N)C(=O)[O-] ZINC000005706550 299566400 /nfs/dbraw/zinc/56/64/00/299566400.db2.gz MSFSPUZXLOGKHJ-RBIXNHMYSA-N -1 3 251.235 -2.758 40 0 in-vitro CAABHM O=c1[n-]c(=O)n2c3c1nnn3C[C@H]1O[C@@H]2[C@@H](O)[C@@H]1O ZINC000005385169 296524043 /nfs/dbraw/zinc/52/40/43/296524043.db2.gz XAQVEZCAWHLGTR-AJFJRRQVSA-N -1 3 267.201 -3.086 40 0 CAABHM CO[C@H]1[C@H](O)[C@H](n2cnc3c2nc[n-]c3=O)O[C@H]1CO ZINC000253534169 286118454 /nfs/dbraw/zinc/11/84/54/286118454.db2.gz ABXDBVMGRKZFRC-WOIOKPISSA-N -1 3 282.256 -1.203 40 0 biogenic,in-vitro CAABHM Nc1c2n[n-]c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-] ZINC000004830849 170025500 /nfs/dbraw/zinc/02/55/00/170025500.db2.gz HZMOFMRIURBVFZ-JXZMSUHUSA-N -1 3 283.244 -2.673 40 0 CAABHM C[C@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004876777 170034663 /nfs/dbraw/zinc/03/46/63/170034663.db2.gz RSNBCGPCWSPXDC-NEIIFZKFSA-N -1 3 282.256 -1.880 40 0 CAABHM OC[C@@H]1O[C@H](c2nnc3c(S)[n-]cnc2-3)[C@@H](O)[C@@H]1O ZINC000004879873 170035423 /nfs/dbraw/zinc/03/54/23/170035423.db2.gz LQKUBPCOEHEOEC-PQZFFIDOSA-N -1 3 284.297 -1.204 40 0 CAABHM OC[C@@H]1O[C@@H](c2nnc3c(S)[n-]cnc2-3)[C@H](O)[C@@H]1O ZINC000004879868 170035457 /nfs/dbraw/zinc/03/54/57/170035457.db2.gz LQKUBPCOEHEOEC-JXZMSUHUSA-N -1 3 284.297 -1.204 40 0 CAABHM Nc1nc2c(nc[n-]c2=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004878203 170035640 /nfs/dbraw/zinc/03/56/40/170035640.db2.gz OBCXRIVPFSZZSN-PXMDKTAGSA-N -1 3 283.244 -2.687 40 0 CAABHM O=c1cc([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[n-]1 ZINC000004934097 170042023 /nfs/dbraw/zinc/04/20/23/170042023.db2.gz YZQDTZMONWBYON-PXBUCIJWSA-N -1 3 262.218 -3.828 40 0 CAABHM O=c1cc([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[n-]1 ZINC000004934094 170042111 /nfs/dbraw/zinc/04/21/11/170042111.db2.gz YZQDTZMONWBYON-APTPUMFKSA-N -1 3 262.218 -3.828 40 0 CAABHM O=c1[n-]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Cl ZINC000005103280 170066224 /nfs/dbraw/zinc/06/62/24/170066224.db2.gz LDCUBKKZHSYQTJ-FJDLHZNMSA-N -1 3 278.648 -2.199 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@@H]1O[C@@H](CF)[C@@H](O)[C@H]1O ZINC000005106290 170066806 /nfs/dbraw/zinc/06/68/06/170066806.db2.gz BCNVEAWSQQQYFF-HGOUYRHRSA-N -1 3 270.220 -1.292 40 0 CAABHM CC(=O)O[C@H]1C[C@@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO ZINC000005711962 170132225 /nfs/dbraw/zinc/13/22/25/170132225.db2.gz PRIOYEZNDKYFSU-YIZRAAEISA-N -1 3 288.231 -1.113 40 0 CAABHM CC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO ZINC000005711915 170132326 /nfs/dbraw/zinc/13/23/26/170132326.db2.gz PRIOYEZNDKYFSU-DJLDLDEBSA-N -1 3 288.231 -1.113 40 0 CAABHM N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1cc(F)c(=O)[n-]c1=O ZINC000005886529 170150247 /nfs/dbraw/zinc/15/02/47/170150247.db2.gz FFQIVMIMSJNARO-FIJBBSBCSA-N -1 3 291.235 -3.386 40 0 CAABHM O=c1ncnc2[n-]n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc1-2 ZINC000006499778 170207227 /nfs/dbraw/zinc/20/72/27/170207227.db2.gz ZHSGHNBMRIOXLR-HEZDBXPZSA-N -1 3 268.229 -2.317 40 0 CAABHM Cn1c2nc(N(CCO)N=O)[n-]c2c(=O)n(C)c1=O ZINC000008581299 170341759 /nfs/dbraw/zinc/34/17/59/170341759.db2.gz LQJVQNNKSPEQNA-UHFFFAOYSA-N -1 3 268.233 -1.560 40 0 CAABHM Cn1c2nc(N(CCO)N=O)nc-2c([O-])n(C)c1=O ZINC000008581299 170341760 /nfs/dbraw/zinc/34/17/60/170341760.db2.gz LQJVQNNKSPEQNA-UHFFFAOYSA-N -1 3 268.233 -1.560 40 0 CAABHM Cn1c2[n-]c(N(CCO)N=O)nc2c(=O)n(C)c1=O ZINC000008581299 170341762 /nfs/dbraw/zinc/34/17/62/170341762.db2.gz LQJVQNNKSPEQNA-UHFFFAOYSA-N -1 3 268.233 -1.560 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000008613161 170343119 /nfs/dbraw/zinc/34/31/19/170343119.db2.gz UGQMRVRMYYASKQ-GAWUUDPSSA-N -1 3 268.229 -2.269 40 0 CAABHM O=c1[n-]cnc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc21 ZINC000008655270 170344267 /nfs/dbraw/zinc/34/42/67/170344267.db2.gz MXWQXBHNBVOJRP-FULWYAMNSA-N -1 3 269.217 -2.874 40 0 CAABHM O=c1[n-]cnc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)nc21 ZINC000008655268 170344417 /nfs/dbraw/zinc/34/44/17/170344417.db2.gz MXWQXBHNBVOJRP-HFXAWCPLSA-N -1 3 269.217 -2.874 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1F ZINC000022010055 171348704 /nfs/dbraw/zinc/34/87/04/171348704.db2.gz FHIDNBAQOFJWCA-FZGKIIIMSA-N -1 3 262.193 -2.713 40 0 in-vitro CAABHM CO[C@H]1[C@@H](O)[C@@H](n2cnc3c2nc[n-]c3=O)O[C@H]1CO ZINC000083290873 260189398 /nfs/dbraw/zinc/18/93/98/260189398.db2.gz ABXDBVMGRKZFRC-POYYFJLXSA-N -1 3 282.256 -1.615 40 0 biogenic,in-vitro CAABHM CO[C@H]1[C@H](O)[C@@H](n2cnc3c2nc[n-]c3=O)O[C@H]1CO ZINC000083290875 260189423 /nfs/dbraw/zinc/18/94/23/260189423.db2.gz ABXDBVMGRKZFRC-OZBAJCLESA-N -1 3 282.256 -1.615 40 0 biogenic,in-vitro CAABHM O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1[O-] ZINC000004336848 261059546 /nfs/dbraw/zinc/05/95/46/261059546.db2.gz QXDXBKZJFLRLCM-BYPJNBLXSA-N -1 3 260.202 -3.146 40 0 CAABHM CC(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO ZINC000005664529 278220744 /nfs/dbraw/zinc/22/07/44/278220744.db2.gz PRIOYEZNDKYFSU-HLTSFMKQSA-N -1 3 288.231 -1.113 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1F ZINC000001486429 304813882 /nfs/dbraw/zinc/81/38/82/304813882.db2.gz IXJSKGVGPNZCGA-MNCSTQPFSA-N -1 3 262.193 -2.713 40 0 CAABHM O=c1[n-]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F ZINC000004265274 304814113 /nfs/dbraw/zinc/81/41/13/304814113.db2.gz FHIDNBAQOFJWCA-UNGCPHIMSA-N -1 3 262.193 -2.713 40 0 CAABHM N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000005116906 574412419 /nfs/dbraw/zinc/41/24/19/574412419.db2.gz SGCGMORCWLEJNZ-ZJUUUORDSA-N -1 3 292.299 -1.185 40 0 endogenous,in-man CAABHM N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000005116882 574412434 /nfs/dbraw/zinc/41/24/34/574412434.db2.gz SGCGMORCWLEJNZ-VHSXEESVSA-N -1 3 292.299 -1.185 40 0 endogenous,in-man CAABHM O=C(Nc1ccccc1[O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000005411515 230369551 /nfs/dbraw/zinc/36/95/51/230369551.db2.gz ZQFWGRQXHGOOEF-ZNSHCXBVSA-N -1 3 287.268 -2.233 40 0 CAABHM O=C(Nc1ccccc1[O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000005411510 230369570 /nfs/dbraw/zinc/36/95/70/230369570.db2.gz ZQFWGRQXHGOOEF-DBIOUOCHSA-N -1 3 287.268 -2.233 40 0 CAABHM CC(C)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] ZINC000085590372 179100247 /nfs/dbraw/zinc/10/02/47/179100247.db2.gz JEQHVKBNRPNQDY-UTINFBMNSA-N -1 3 279.289 -2.671 40 0 CAABHM NCC(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000005116911 303367330 /nfs/dbraw/zinc/36/73/30/303367330.db2.gz PDAWDNVHMUKWJR-SSDOTTSWSA-N -1 3 269.261 -2.404 40 0 CAABHM NCC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000005116911 303367333 /nfs/dbraw/zinc/36/73/33/303367333.db2.gz PDAWDNVHMUKWJR-SSDOTTSWSA-N -1 3 269.261 -2.404 40 0 CAABHM NCC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000100497861 303367463 /nfs/dbraw/zinc/36/74/63/303367463.db2.gz OCFPWXJLIKLFJA-RNFRBKRXSA-N -1 3 269.261 -2.498 40 0 CAABHM NCC(=O)NCC(=O)N[C@H](C[C@@H]1C=NC=N1)C(=O)[O-] ZINC000100497861 303367465 /nfs/dbraw/zinc/36/74/65/303367465.db2.gz OCFPWXJLIKLFJA-RNFRBKRXSA-N -1 3 269.261 -2.498 40 0 CAABHM N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000002390918 303376256 /nfs/dbraw/zinc/37/62/56/303376256.db2.gz CIOWSLJGLSUOME-BQBZGAKWSA-N -1 3 261.278 -1.513 40 0 endogenous,in-man CAABHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)cc1F ZINC000000021950 372750672 /nfs/dbraw/zinc/75/06/72/372750672.db2.gz ABSZGUKVQXZPRF-XAMCCFCMSA-N -1 3 276.220 -2.323 40 0 CAABHM C[C@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000016926924 372795807 /nfs/dbraw/zinc/79/58/07/372795807.db2.gz RSNBCGPCWSPXDC-RMBFFGPGSA-N -1 3 282.256 -1.880 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000017421480 372795871 /nfs/dbraw/zinc/79/58/71/372795871.db2.gz UKUBRHKAZHFGHP-UHTZMRCNSA-N -1 3 268.229 -2.269 40 0 CAABHM N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC000013543969 372790607 /nfs/dbraw/zinc/79/06/07/372790607.db2.gz MTDHILKWIRSIHB-UKFBFLRUSA-N -1 3 259.236 -3.428 40 0 in-vitro CAABHM O=c1[n-]nnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000016980940 372794147 /nfs/dbraw/zinc/79/41/47/372794147.db2.gz LSMBOEFDMAIXTM-FULWYAMNSA-N -1 3 269.217 -2.462 40 0 CAABHM [O-]N=c1nc[nH]c2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004104777 372769887 /nfs/dbraw/zinc/76/98/87/372769887.db2.gz QROZCFCNYCVEDO-WDHZHIADSA-N -1 3 283.244 -1.761 40 0 biogenic,in-vitro CAABHM O=c1[n-]c(=O)n([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1F ZINC000004127198 372770522 /nfs/dbraw/zinc/77/05/22/372770522.db2.gz IXJSKGVGPNZCGA-UNGCPHIMSA-N -1 3 262.193 -2.713 40 0 CAABHM [O-]N=c1nc[nH]c2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004104779 372770954 /nfs/dbraw/zinc/77/09/54/372770954.db2.gz QROZCFCNYCVEDO-PERBPWGJSA-N -1 3 283.244 -1.761 40 0 biogenic,in-vitro CAABHM O=c1[n-]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1Cl ZINC000004536409 372773146 /nfs/dbraw/zinc/77/31/46/372773146.db2.gz NJCXGFKPQSFZIB-DSYKOEDSSA-N -1 3 262.649 -1.169 40 0 CAABHM O=c1[n-]cc(F)c(=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000005012330 372773359 /nfs/dbraw/zinc/77/33/59/372773359.db2.gz CFYQMKPQRGCEPB-SKHQTKALSA-N -1 3 262.193 -2.713 40 0 CAABHM N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC000005178949 372774293 /nfs/dbraw/zinc/77/42/93/372774293.db2.gz MTDHILKWIRSIHB-QZABAPFNSA-N -1 3 259.236 -3.428 40 0 endogenous,in-man CAABHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCC[C@H](CO)C2)c[nH]1 ZINC000036203608 372782258 /nfs/dbraw/zinc/78/22/58/372782258.db2.gz YXBXNSSXQXORCL-ZETCQYMHSA-N -1 3 289.313 -1.544 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1 ZINC000000402859 372950559 /nfs/dbraw/zinc/95/05/59/372950559.db2.gz VGONTNSXDCQUGY-DSYKOEDSSA-N -1 3 252.230 -1.240 40 0 biogenic,in-vitro CAABHM O=c1[n-]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000002573068 372983141 /nfs/dbraw/zinc/98/31/41/372983141.db2.gz UGQMRVRMYYASKQ-SXVXDFOESA-N -1 3 268.229 -2.269 40 0 CAABHM COCCN1C(=O)CO[C@H]2CN(CC(=O)[O-])C[C@@H]21 ZINC000257226248 373309612 /nfs/dbraw/zinc/30/96/12/373309612.db2.gz FJUNYLPKDJSQLB-IUCAKERBSA-N -1 3 258.274 -1.371 40 0 CAABHM C[C@@H](O)[C@@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@@H](O)[C@H]1O ZINC000005503545 296201715 /nfs/dbraw/zinc/20/17/15/296201715.db2.gz GNEUXCLUOVTONK-RMBFFGPGSA-N -1 3 282.256 -1.880 40 0 CAABHM CNc1ncc(CN[C@@H](CC(N)=O)C(=O)[O-])cn1 ZINC000218763412 373486872 /nfs/dbraw/zinc/48/68/72/373486872.db2.gz IEUCBCZCUCFSPM-ZETCQYMHSA-N -1 3 253.262 -1.064 40 0 CAABHM O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1c[nH]c(=O)[n-]c1=O ZINC000575421347 373600388 /nfs/dbraw/zinc/60/03/88/373600388.db2.gz PDODRBZLKLPLFA-NJGYIYPDSA-N -1 3 286.269 -1.417 40 0 CAABHM C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-] ZINC000003861271 296208301 /nfs/dbraw/zinc/20/83/01/296208301.db2.gz MSFSPUZXLOGKHJ-GLPGPYIRSA-N -1 3 251.235 -2.758 40 0 in-vitro CAABHM COC[C@@H]1O[C@H](n2cnc3c2nc[n-]c3=O)[C@@H](O)[C@@H]1O ZINC000230149202 374140790 /nfs/dbraw/zinc/14/07/90/374140790.db2.gz ZPSJPRVORZWSKK-YRCUVVFSSA-N -1 3 282.256 -1.615 40 0 biogenic,in-vitro CAABHM CN(CCO)CCOC(=S)[N-][C@H]1CCS(=O)(=O)C1 ZINC000040168419 256725718 /nfs/dbraw/zinc/72/57/18/256725718.db2.gz LCQDBBHEXYRWOI-VIFPVBQESA-N -1 3 296.414 -1.011 40 0 CAABHM CS(=O)(=O)[N-][C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O ZINC000514288421 409344967 /nfs/dbraw/zinc/34/49/67/409344967.db2.gz DUXDBPQKKBZNJM-LPEHRKFASA-N -1 3 280.346 -2.004 40 0 biogenic,in-vitro CAABHM COC[C@@H]1O[C@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@H]1O ZINC000253534458 409522326 /nfs/dbraw/zinc/52/23/26/409522326.db2.gz ZPSJPRVORZWSKK-OZBAJCLESA-N -1 3 282.256 -1.203 40 0 biogenic,in-vitro CAABHM O=c1[n-]cnc2c1nc(NO)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004877302 409705636 /nfs/dbraw/zinc/70/56/36/409705636.db2.gz YOYBCGAPWORLGO-HAVMAKPUSA-N -1 3 299.243 -2.468 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)cc1F ZINC000004804388 170020110 /nfs/dbraw/zinc/02/01/10/170020110.db2.gz ABSZGUKVQXZPRF-KVPKETBZSA-N -1 3 276.220 -2.323 40 0 CAABHM Nc1c2n[n-]c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2nc[n+]1[O-] ZINC000004830852 170025340 /nfs/dbraw/zinc/02/53/40/170025340.db2.gz HZMOFMRIURBVFZ-ZQLUKILPSA-N -1 3 283.244 -2.673 40 0 CAABHM Nc1c2n[n-]c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-] ZINC000004830848 170025551 /nfs/dbraw/zinc/02/55/51/170025551.db2.gz HZMOFMRIURBVFZ-DGRLJHMASA-N -1 3 283.244 -2.673 40 0 CAABHM Nc1c2n[n-]c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2nc[n+]1[O-] ZINC000004830850 170025618 /nfs/dbraw/zinc/02/56/18/170025618.db2.gz HZMOFMRIURBVFZ-PQZFFIDOSA-N -1 3 283.244 -2.673 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000004877456 170035546 /nfs/dbraw/zinc/03/55/46/170035546.db2.gz UKUBRHKAZHFGHP-KQYNXXCUSA-N -1 3 268.229 -2.269 40 0 CAABHM O=c1[n-]cnc2c1nnn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004880522 170035823 /nfs/dbraw/zinc/03/58/23/170035823.db2.gz NNCMCLOTZNUFJG-PXMDKTAGSA-N -1 3 269.217 -2.462 40 0 CAABHM O=c1cc([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[n-]1 ZINC000004934098 170042238 /nfs/dbraw/zinc/04/22/38/170042238.db2.gz YZQDTZMONWBYON-XVFCMESISA-N -1 3 262.218 -3.828 40 0 CAABHM O=c1[n-]c(NO)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004963332 170045863 /nfs/dbraw/zinc/04/58/63/170045863.db2.gz FIVISIYENNPLER-PXMDKTAGSA-N -1 3 299.243 -2.468 40 0 CAABHM O=c1[n-]cc(F)c(=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005012328 170055255 /nfs/dbraw/zinc/05/52/55/170055255.db2.gz CFYQMKPQRGCEPB-LENIQADQSA-N -1 3 262.193 -2.713 40 0 CAABHM O=c1[n-]cc(F)c(=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005012327 170055263 /nfs/dbraw/zinc/05/52/63/170055263.db2.gz CFYQMKPQRGCEPB-FJDLHZNMSA-N -1 3 262.193 -2.713 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Cl ZINC000005103284 170066545 /nfs/dbraw/zinc/06/65/45/170066545.db2.gz LDCUBKKZHSYQTJ-SKHQTKALSA-N -1 3 278.648 -2.199 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CF)[C@@H](O)[C@H]1O ZINC000005106288 170066776 /nfs/dbraw/zinc/06/67/76/170066776.db2.gz BCNVEAWSQQQYFF-WDHZHIADSA-N -1 3 270.220 -1.292 40 0 CAABHM Cc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1 ZINC000005158669 170072094 /nfs/dbraw/zinc/07/20/94/170072094.db2.gz SOTIPZUHKSPAMN-TXRROPDSSA-N -1 3 282.256 -1.960 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1 ZINC000005200353 170075599 /nfs/dbraw/zinc/07/55/99/170075599.db2.gz VGONTNSXDCQUGY-LYFYHCNISA-N -1 3 252.230 -1.240 40 0 biogenic,in-vitro CAABHM CC(=O)O[C@@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO ZINC000005664495 170125618 /nfs/dbraw/zinc/12/56/18/170125618.db2.gz PRIOYEZNDKYFSU-IWSPIJDZSA-N -1 3 288.231 -1.113 40 0 CAABHM O=c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[nH]c(=O)[n-]1 ZINC000005766334 170138736 /nfs/dbraw/zinc/13/87/36/170138736.db2.gz ZXUIESNWDQZRFE-YDKLNOGMSA-N -1 3 289.244 -3.725 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000008613160 170342976 /nfs/dbraw/zinc/34/29/76/170342976.db2.gz UGQMRVRMYYASKQ-XJCFNFQFSA-N -1 3 268.229 -2.269 40 0 in-vitro CAABHM O=c1[n-]cnc2c1nnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008628009 170343167 /nfs/dbraw/zinc/34/31/67/170343167.db2.gz NNCMCLOTZNUFJG-HAVMAKPUSA-N -1 3 269.217 -2.874 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O ZINC000013546983 170560894 /nfs/dbraw/zinc/56/08/94/170560894.db2.gz RPZDLTVHZJHPAW-BAJZRUMYSA-N -1 3 252.230 -1.240 40 0 in-vitro CAABHM Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1 ZINC000008830752 295369397 /nfs/dbraw/zinc/36/93/97/295369397.db2.gz FPGSEBKFEJEOSA-WCHFOYDZSA-N -1 3 299.243 -3.393 40 0 CAABHM COc1ncc(CN[C@H](CC(N)=O)C(=O)[O-])cn1 ZINC000218764959 295457721 /nfs/dbraw/zinc/45/77/21/295457721.db2.gz PSGSGGPYJJCBTN-SSDOTTSWSA-N -1 3 254.246 -1.097 40 0 CAABHM NCC(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000100497863 303367377 /nfs/dbraw/zinc/36/73/77/303367377.db2.gz OCFPWXJLIKLFJA-NKWVEPMBSA-N -1 3 269.261 -2.498 40 0 CAABHM NCC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000100497863 303367378 /nfs/dbraw/zinc/36/73/78/303367378.db2.gz OCFPWXJLIKLFJA-NKWVEPMBSA-N -1 3 269.261 -2.498 40 0 CAABHM NCC(=O)NCC(=O)N[C@H](C[C@H]1C=NC=N1)C(=O)[O-] ZINC000100497863 303367380 /nfs/dbraw/zinc/36/73/80/303367380.db2.gz OCFPWXJLIKLFJA-NKWVEPMBSA-N -1 3 269.261 -2.498 40 0 CAABHM NCC(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000100497861 303367462 /nfs/dbraw/zinc/36/74/62/303367462.db2.gz OCFPWXJLIKLFJA-RNFRBKRXSA-N -1 3 269.261 -2.498 40 0 CAABHM O=c1[n-]c(=O)n([C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1F ZINC000001486430 304813723 /nfs/dbraw/zinc/81/37/23/304813723.db2.gz 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/nfs/dbraw/zinc/76/19/27/372761927.db2.gz LOJYQMFIIJVETK-WDSKDSINSA-N -1 3 274.277 -2.586 40 0 endogenous,in-man CAABHM O=c1[n-]cnc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000017421485 372795844 /nfs/dbraw/zinc/79/58/44/372795844.db2.gz UKUBRHKAZHFGHP-KMPDEGCQSA-N -1 3 268.229 -2.269 40 0 CAABHM O=c1[n-]cnc2c1nnn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000014858555 372792513 /nfs/dbraw/zinc/79/25/13/372792513.db2.gz NNCMCLOTZNUFJG-FULWYAMNSA-N -1 3 269.217 -2.462 40 0 CAABHM Cc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1 ZINC000016980248 372794188 /nfs/dbraw/zinc/79/41/88/372794188.db2.gz SOTIPZUHKSPAMN-IZCITBFLSA-N -1 3 282.256 -1.960 40 0 CAABHM CNc1nc2c(nc[n-]c2=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004340289 372770385 /nfs/dbraw/zinc/77/03/85/372770385.db2.gz LZMXAHTVDAQHAM-WDHZHIADSA-N -1 3 297.271 -2.227 40 0 CAABHM N[C@H]1[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005886531 372777546 /nfs/dbraw/zinc/77/75/46/372777546.db2.gz FFQIVMIMSJNARO-SDBNBOCMSA-N -1 3 291.235 -3.386 40 0 CAABHM O=c1[n-]cnc2c1nc(NO)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000017419762 372795445 /nfs/dbraw/zinc/79/54/45/372795445.db2.gz YOYBCGAPWORLGO-HFXAWCPLSA-N -1 3 299.243 -2.056 40 0 CAABHM O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000017328339 372795692 /nfs/dbraw/zinc/79/56/92/372795692.db2.gz QXDXBKZJFLRLCM-MNCSTQPFSA-N -1 3 260.202 -3.146 40 0 CAABHM CNc1nc2c(nc[n-]c2=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004340304 372986383 /nfs/dbraw/zinc/98/63/83/372986383.db2.gz LZMXAHTVDAQHAM-PERBPWGJSA-N -1 3 297.271 -2.227 40 0 CAABHM COCCn1c(=O)[nH]c(C(=O)[O-])c(CN(C)C)c1=O ZINC000222653890 373232903 /nfs/dbraw/zinc/23/29/03/373232903.db2.gz FHKOSJRTTMVPTJ-UHFFFAOYSA-N -1 3 271.273 -1.057 40 0 CAABHM CCCCOC(=S)[N-][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000222352801 373303876 /nfs/dbraw/zinc/30/38/76/373303876.db2.gz LFHBDQBNOIQVEP-SQQIUAQRSA-N -1 3 295.357 -1.523 40 0 CAABHM CNC(=O)[C@H]1CN(C)CCN(C(=O)CCC(=O)[O-])C1 ZINC000257215180 373308570 /nfs/dbraw/zinc/30/85/70/373308570.db2.gz CPBQMCFMQLRUSU-VIFPVBQESA-N -1 3 271.317 -1.013 40 0 CAABHM CCCOC(=S)[N-][C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000015220842 373311063 /nfs/dbraw/zinc/31/10/63/373311063.db2.gz NMCPBQUOPSPCMI-FKSUSPILSA-N -1 3 251.304 -1.274 40 0 CAABHM O=C([O-])[C@@H](CO)NCc1cnc(N2CCOCC2)nc1 ZINC000218765198 373485607 /nfs/dbraw/zinc/48/56/07/373485607.db2.gz RNOCHTONZATFHG-SNVBAGLBSA-N -1 3 282.300 -1.152 40 0 CAABHM COc1ncc(CN[C@@H](CC(N)=O)C(=O)[O-])cn1 ZINC000218764912 373486738 /nfs/dbraw/zinc/48/67/38/373486738.db2.gz PSGSGGPYJJCBTN-ZETCQYMHSA-N -1 3 254.246 -1.097 40 0 CAABHM O=C([O-])[C@H](CO)NCc1cnc(N2CCOCC2)nc1 ZINC000218765231 373487201 /nfs/dbraw/zinc/48/72/01/373487201.db2.gz RNOCHTONZATFHG-JTQLQIEISA-N -1 3 282.300 -1.152 40 0 CAABHM C[C@@H](O[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@H]1N)C(=O)[O-] ZINC000005706551 296208255 /nfs/dbraw/zinc/20/82/55/296208255.db2.gz MSFSPUZXLOGKHJ-IDKXIYKKSA-N -1 3 251.235 -2.758 40 0 in-vitro CAABHM C[C@@H](O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@H]1N)C(=O)[O-] ZINC000005706549 296208276 /nfs/dbraw/zinc/20/82/76/296208276.db2.gz MSFSPUZXLOGKHJ-CWMRZOBSSA-N -1 3 251.235 -2.758 40 0 in-vitro CAABHM COC[C@@H]1O[C@H](n2cnc3c2nc[n-]c3=O)[C@@H](O)[C@H]1O ZINC000253534459 374055810 /nfs/dbraw/zinc/05/58/10/374055810.db2.gz ZPSJPRVORZWSKK-RYVZHVEOSA-N -1 3 282.256 -1.203 40 0 biogenic,in-vitro CAABHM O=C1[N-]C(=O)c2cc(S(=O)(=O)NCCO)ccc21 ZINC000226860455 374139990 /nfs/dbraw/zinc/13/99/90/374139990.db2.gz PBQSTVPUYIJQRO-UHFFFAOYSA-N -1 3 270.266 -1.159 40 0 CAABHM O=c1[n-]cnc2[nH]c(N[C@@H]3[C@H](O)O[C@H](O)[C@H](O)[C@@H]3O)nc21 ZINC000408723343 260029643 /nfs/dbraw/zinc/02/96/43/260029643.db2.gz RUBHLKTWRMUHMG-DBHRVMCRSA-N -1 3 299.243 -3.350 40 0 CAABHM O=c1[n-]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1F ZINC000003627843 296524003 /nfs/dbraw/zinc/52/40/03/296524003.db2.gz FHIDNBAQOFJWCA-LENIQADQSA-N -1 3 262.193 -2.713 40 0 CAABHM CC(C)[C@@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-] ZINC000005231019 409348296 /nfs/dbraw/zinc/34/82/96/409348296.db2.gz WMPHKXHNUNRGGX-BIIVOSGPSA-N -1 3 251.304 -1.157 40 0 CAABHM O=c1[n-]cnc2c1nc(NO)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004877298 409704971 /nfs/dbraw/zinc/70/49/71/409704971.db2.gz YOYBCGAPWORLGO-PXMDKTAGSA-N -1 3 299.243 -2.468 40 0 CAABHM O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000004808157 170020391 /nfs/dbraw/zinc/02/03/91/170020391.db2.gz QXDXBKZJFLRLCM-SKHQTKALSA-N -1 3 260.202 -3.146 40 0 CAABHM O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[O-] ZINC000004808154 170020513 /nfs/dbraw/zinc/02/05/13/170020513.db2.gz QXDXBKZJFLRLCM-FJDLHZNMSA-N -1 3 260.202 -3.146 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000004877453 170035351 /nfs/dbraw/zinc/03/53/51/170035351.db2.gz UKUBRHKAZHFGHP-CRKDRTNXSA-N -1 3 268.229 -2.269 40 0 CAABHM OC[C@@H]1O[C@H](c2nnc3c(S)[n-]cnc2-3)[C@H](O)[C@@H]1O ZINC000004879866 170035407 /nfs/dbraw/zinc/03/54/07/170035407.db2.gz LQKUBPCOEHEOEC-DGRLJHMASA-N -1 3 284.297 -1.204 40 0 CAABHM O=c1cc([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[n-]1 ZINC000004934095 170042341 /nfs/dbraw/zinc/04/23/41/170042341.db2.gz YZQDTZMONWBYON-JBBNEOJLSA-N -1 3 262.218 -3.828 40 0 CAABHM O=c1[n-]c(NO)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004963334 170046153 /nfs/dbraw/zinc/04/61/53/170046153.db2.gz FIVISIYENNPLER-HFXAWCPLSA-N -1 3 299.243 -2.468 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CF)[C@@H](O)[C@@H]1O ZINC000005106293 170066810 /nfs/dbraw/zinc/06/68/10/170066810.db2.gz BCNVEAWSQQQYFF-HUEBKHCJSA-N -1 3 270.220 -1.292 40 0 CAABHM O=c1[n-]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1 ZINC000005200349 170075593 /nfs/dbraw/zinc/07/55/93/170075593.db2.gz VGONTNSXDCQUGY-ACZMJKKPSA-N -1 3 252.230 -1.240 40 0 biogenic,in-vitro CAABHM CC(C)[C@@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-] ZINC000005231017 170077903 /nfs/dbraw/zinc/07/79/03/170077903.db2.gz WMPHKXHNUNRGGX-GJMOJQLCSA-N -1 3 251.304 -1.157 40 0 CAABHM O=c1[n-]nnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005647655 170123933 /nfs/dbraw/zinc/12/39/33/170123933.db2.gz LSMBOEFDMAIXTM-HAVMAKPUSA-N -1 3 269.217 -2.874 40 0 CAABHM O=c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c(=O)[n-]1 ZINC000005766338 170138794 /nfs/dbraw/zinc/13/87/94/170138794.db2.gz ZXUIESNWDQZRFE-CSFJFIGGSA-N -1 3 289.244 -3.725 40 0 CAABHM O=c1cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c(=O)[n-]1 ZINC000005766336 170138922 /nfs/dbraw/zinc/13/89/22/170138922.db2.gz ZXUIESNWDQZRFE-CEXSNWAYSA-N -1 3 289.244 -3.725 40 0 CAABHM N[C@@H]1[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005886538 170150375 /nfs/dbraw/zinc/15/03/75/170150375.db2.gz FFQIVMIMSJNARO-KPRJIFDWSA-N -1 3 291.235 -3.386 40 0 CAABHM O=c1ncnc2[n-]n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc1-2 ZINC000006499773 170206950 /nfs/dbraw/zinc/20/69/50/170206950.db2.gz ZHSGHNBMRIOXLR-XIVUIJJLSA-N -1 3 268.229 -2.317 40 0 CAABHM O=c1[n-]cnc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)nc21 ZINC000008655266 170344413 /nfs/dbraw/zinc/34/44/13/170344413.db2.gz MXWQXBHNBVOJRP-HAVMAKPUSA-N -1 3 269.217 -2.874 40 0 CAABHM Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]1 ZINC000008830750 170357019 /nfs/dbraw/zinc/35/70/19/170357019.db2.gz FPGSEBKFEJEOSA-REZRJACNSA-N -1 3 299.243 -3.393 40 0 CAABHM O=c1[n-]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1Cl ZINC000013515193 170557390 /nfs/dbraw/zinc/55/73/90/170557390.db2.gz NJCXGFKPQSFZIB-FSDSQADBSA-N -1 3 262.649 -1.169 40 0 in-vitro CAABHM COCCn1c(=O)[nH]c(=O)c2c(C(=O)OC)cc(=O)[n-]c21 ZINC000020635916 171268451 /nfs/dbraw/zinc/26/84/51/171268451.db2.gz AFEMDZHCFVZODJ-UHFFFAOYSA-N -1 3 295.251 -1.189 40 0 CAABHM O=c1[n-]cnc2[nH]c(N[C@@H]3[C@H](O)O[C@H](O)[C@@H](O)[C@@H]3O)nc21 ZINC000408723345 260029467 /nfs/dbraw/zinc/02/94/67/260029467.db2.gz RUBHLKTWRMUHMG-VWWMSQHPSA-N -1 3 299.243 -3.350 40 0 CAABHM O=c1[n-]cnc2[nH]c(N[C@@H]3[C@H](O)O[C@H](O)[C@H](O)[C@H]3O)nc21 ZINC000408723342 260029570 /nfs/dbraw/zinc/02/95/70/260029570.db2.gz RUBHLKTWRMUHMG-BODNLALNSA-N -1 3 299.243 -3.350 40 0 CAABHM CN(C)c1ncc(CN[C@H](CC(N)=O)C(=O)[O-])cn1 ZINC000218763363 276813218 /nfs/dbraw/zinc/81/32/18/276813218.db2.gz SCGKQWJEAKBCOL-MRVPVSSYSA-N -1 3 267.289 -1.039 40 0 CAABHM CN(C)/C=C1\C(=O)[N-]c2c1c(=O)n(C)c(=O)n2C ZINC000104187684 281897443 /nfs/dbraw/zinc/89/74/43/281897443.db2.gz WNIZHQRNRGSVQD-WAYWQWQTSA-N -1 3 250.258 -1.061 40 0 CAABHM C[C@@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000016926920 288922766 /nfs/dbraw/zinc/92/27/66/288922766.db2.gz RSNBCGPCWSPXDC-FYSMDQAHSA-N -1 3 282.256 -1.880 40 0 CAABHM C[C@@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004876778 297648053 /nfs/dbraw/zinc/64/80/53/297648053.db2.gz RSNBCGPCWSPXDC-DIBALBNMSA-N -1 3 282.256 -1.880 40 0 CAABHM