smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OC[C@@H]1O[C@@H](c2cccc3cc(O)c(O)cc32)C[C@@H]1O ZINC000005922800 170155879 /nfs/dbraw/zinc/15/58/79/170155879.db2.gz RXPQBQNHFXMGHD-ZNMIVQPWSA-N 0 0 276.288 1.434 1 10 CDCFRN Cc1nc2nc(N)nc(N)c2c(C)c1Cc1ccc(N)cc1 ZINC000045189184 175326401 /nfs/dbraw/zinc/32/64/01/175326401.db2.gz WFRFVKURMOSEDC-UHFFFAOYSA-N 0 0 294.362 1.979 1 10 CDCFRN CC(C)[NH2+]C[C@H](c1ccc(O)c(O)c1)S(=O)(=O)[O-] ZINC000028256117 171553981 /nfs/dbraw/zinc/55/39/81/171553981.db2.gz ZWPAWKMYYCYQQM-LLVKDONJSA-N 0 0 275.326 1.025 1 10 CDCFRN CN(CCc1ccccc1)N=Nc1n[nH]cc1C(N)=O ZINC000018158921 170744623 /nfs/dbraw/zinc/74/46/23/170744623.db2.gz VCJAJJSNOAZYKQ-ISLYRVAYSA-N 0 0 272.312 1.682 1 10 CDCFRN O=C(CO)Nc1csc2c1C(=O)c1ccccc1C2=O ZINC000072109735 176317094 /nfs/dbraw/zinc/31/70/94/176317094.db2.gz HHMUZUKSWSURTK-UHFFFAOYSA-N 0 0 287.296 1.454 1 10 CDCFRN O=C1NC(=S)C(=Cc2ccc(-c3nn[nH]n3)cc2)S1 ZINC000095556512 185009705 /nfs/dbraw/zinc/00/97/05/185009705.db2.gz DAENRNPHDSQFOC-YVMONPNESA-N 0 0 289.345 1.991 1 10 CDCFRN O=C(NCCc1ccc(O)c(O)c1)n1nnc2ccccc21 ZINC000095572006 185010197 /nfs/dbraw/zinc/01/01/97/185010197.db2.gz XHWJEZMIKPEAFG-UHFFFAOYSA-N 0 0 298.302 1.643 1 10 CDCFRN O=C1c2ccn(C[C@@H]3CO3)c2C(=O)c2cnccc21 ZINC000071333047 176125861 /nfs/dbraw/zinc/12/58/61/176125861.db2.gz YRQFJAPLIBTIJS-MRVPVSSYSA-N 0 0 254.245 1.057 1 10 CDCFRN O=C1c2c(nc3ncccn32)-c2ncccc2C1=O ZINC000028651731 171569517 /nfs/dbraw/zinc/56/95/17/171569517.db2.gz ANQNFFOSXIYUIE-UHFFFAOYSA-N 0 0 250.217 1.170 1 10 CDCFRN C[C@H](O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000005721743 170133318 /nfs/dbraw/zinc/13/33/18/170133318.db2.gz PAKYKQMBPXYCGO-ZETCQYMHSA-N 0 0 284.267 1.927 1 10 CDCFRN Cc1nnc[n+]([O-])c1/C=C/c1ccc(N(C)C)cc1 ZINC000036457484 172637058 /nfs/dbraw/zinc/63/70/58/172637058.db2.gz UJQNJAURHUQVJR-RMKNXTFCSA-N 0 0 256.309 1.655 1 10 CDCFRN COC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000040425299 174258668 /nfs/dbraw/zinc/25/86/68/174258668.db2.gz SGDMEGYCHABPCQ-UHFFFAOYSA-N 0 0 298.250 1.660 1 10 CDCFRN O=C1c2ccn(CCC[C@@H]3CO3)c2C(=O)c2cnccc21 ZINC000071340768 176130378 /nfs/dbraw/zinc/13/03/78/176130378.db2.gz GDHSWNCTSLFNCA-SNVBAGLBSA-N 0 0 282.299 1.838 1 10 CDCFRN O=C1CC(=O)[C@H](C[C@@H](O)Cc2ccc(O)c(O)c2)[C@@H](O)C1 ZINC000095099496 560062292 /nfs/dbraw/zinc/06/22/92/560062292.db2.gz MXRRBIYEFLXYFU-NDMJEZRESA-N 0 0 294.303 1.266 1 10 biogenic,in-vitro CDCFRN O=C1c2ccc(CO)c(O)c2C(=O)c2cccc(O)c21 ZINC000006093815 170175756 /nfs/dbraw/zinc/17/57/56/170175756.db2.gz JFGAVUDZKYYKSF-UHFFFAOYSA-N 0 0 270.240 1.366 1 10 CDCFRN C[C@@H](CCO)COC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000084154241 560046119 /nfs/dbraw/zinc/04/61/19/560046119.db2.gz ISCFZGDGRGXVNJ-GFAPAMAISA-N 0 0 266.293 1.673 1 10 biogenic,in-vitro CDCFRN O=C1c2cccc(O)c2C2=N[C@@H](CCO)Oc3cccc1c32 ZINC000096937637 185132761 /nfs/dbraw/zinc/13/27/61/185132761.db2.gz SZKZVXQJPPRDSV-CYBMUJFWSA-N 0 0 295.294 1.875 1 10 CDCFRN C[C@H](CCCC(=O)[O-])[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 ZINC000027555127 171521290 /nfs/dbraw/zinc/52/12/90/171521290.db2.gz ULTJZVUKHOHQFE-NOZJJQNGSA-N 0 0 283.324 1.364 1 10 CDCFRN O=C1c2ccn(CCC[C@H]3CO3)c2C(=O)c2cnccc21 ZINC000071340769 176130185 /nfs/dbraw/zinc/13/01/85/176130185.db2.gz GDHSWNCTSLFNCA-JTQLQIEISA-N 0 0 282.299 1.838 1 10 CDCFRN O=C1NC(=O)C(c2cc(O)c(O)c(O)c2)=C1c1ccccc1 ZINC000045393454 175376041 /nfs/dbraw/zinc/37/60/41/175376041.db2.gz HFMPFPQMCGYGCY-UHFFFAOYSA-N 0 0 297.266 1.371 1 10 CDCFRN O=C1c2c(O)cc(O)c(O)c2OC[C@@H]1c1ccc(O)cc1 ZINC000095099475 290834374 /nfs/dbraw/zinc/83/43/74/290834374.db2.gz UAVAZWYMYIZWLU-SECBINFHSA-N 0 0 288.255 1.868 1 10 biogenic,in-vitro CDCFRN C[C@@H](O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O ZINC000005723096 170133232 /nfs/dbraw/zinc/13/32/32/170133232.db2.gz PAKYKQMBPXYCGO-SSDOTTSWSA-N 0 0 284.267 1.927 1 10 CDCFRN O=C1O[C@@H](c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 ZINC000006092151 170174912 /nfs/dbraw/zinc/17/49/12/170174912.db2.gz NNFSGOSBNORREV-CYBMUJFWSA-N 0 0 288.255 1.963 1 10 CDCFRN Oc1ccc2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2 ZINC000014642555 170640705 /nfs/dbraw/zinc/64/07/05/170640705.db2.gz GMPPKSLKMRADRM-DOMZBBRYSA-N 0 0 290.271 1.546 1 10 CDCFRN O=C1c2cccc(O)c2C2=N[C@H](CO)Oc3cccc1c32 ZINC000096937634 185132773 /nfs/dbraw/zinc/13/27/73/185132773.db2.gz XKXLZCWWXRIGHM-LBPRGKRZSA-N 0 0 281.267 1.485 1 10 CDCFRN O=C1c2cccc(O)c2C2=N[C@@H](CO)Oc3cccc1c32 ZINC000096937635 185133429 /nfs/dbraw/zinc/13/34/29/185133429.db2.gz XKXLZCWWXRIGHM-GFCCVEGCSA-N 0 0 281.267 1.485 1 10 CDCFRN O=c1cc(-c2ccc(O)c(O)c2)nc2ccccn12 ZINC000028711573 171571400 /nfs/dbraw/zinc/57/14/00/171571400.db2.gz SPWYSPNCDRPTFB-UHFFFAOYSA-N 0 0 254.245 1.773 1 10 CDCFRN O=C1CC(=O)[C@@H](C[C@@H](O)Cc2ccc(O)c(O)c2)[C@@H](O)C1 ZINC000095099498 560062492 /nfs/dbraw/zinc/06/24/92/560062492.db2.gz MXRRBIYEFLXYFU-GAFUQQFSSA-N 0 0 294.303 1.266 1 10 biogenic,in-vitro CDCFRN CC1(C)OC(=O)C(C=Nc2ccc3cn[nH]c3c2)C(=O)O1 ZINC000102039183 185769156 /nfs/dbraw/zinc/76/91/56/185769156.db2.gz VYLBWHXCOHFTRN-UHFFFAOYSA-N 0 0 287.275 1.695 1 10 CDCFRN NC(=O)Cn1ccc2c1ncnc2Oc1ccc(N)cc1 ZINC000095553291 185008143 /nfs/dbraw/zinc/00/81/43/185008143.db2.gz XPZQJTDTDSKVID-UHFFFAOYSA-N 0 0 283.291 1.291 1 10 CDCFRN Cc1cc(-c2nn(C)c(C)c2[N+](=O)[N-]C#N)nn1C ZINC000071333112 176125909 /nfs/dbraw/zinc/12/59/09/176125909.db2.gz JXZQWFIRJZPYAK-AQTBWJFISA-N 0 0 259.273 1.513 1 10 CDCFRN O=C1c2nnn(Cc3ccccn3)c2C(=O)c2ccccc21 ZINC000066264009 527136542 /nfs/dbraw/zinc/13/65/42/527136542.db2.gz CTLZYPQPXLGOIB-UHFFFAOYSA-N 0 0 290.282 1.497 1 10 CDCFRN O=C1c2c(O)c(O)c(O)cc2OC[C@@H]1c1ccc(O)cc1 ZINC000034051453 290834433 /nfs/dbraw/zinc/83/44/33/290834433.db2.gz NEJVHMMYJMOAPW-SECBINFHSA-N 0 0 288.255 1.868 1 10 biogenic,in-vitro CDCFRN CCOC(=O)c1noc2c1C(=O)c1ccccc1C2=O ZINC000045338179 175360818 /nfs/dbraw/zinc/36/08/18/175360818.db2.gz IMISCMTZIATGOP-UHFFFAOYSA-N 0 0 271.228 1.627 1 10 CDCFRN CCCCC[C@H](O)C=C[N+](=O)[N-][C@@H](COC)[C@H](C)O ZINC000095576708 185011420 /nfs/dbraw/zinc/01/14/20/185011420.db2.gz GCPVNKGMEZZCJD-QTTXLXORSA-N 0 0 274.361 1.800 1 10 CDCFRN COc1cc(O)cc2c(O)c3c(c(O)c12)CO[C@@](C)(O)C3 ZINC000102077541 185769725 /nfs/dbraw/zinc/76/97/25/185769725.db2.gz QCQLJKHSJCMNNG-FEUHOPSXSA-N 0 0 292.287 1.141 1 10 CDCFRN CN(C)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000005965033 170163375 /nfs/dbraw/zinc/16/33/75/170163375.db2.gz ZXAVRBHBJMORJN-UHFFFAOYSA-N 0 0 297.310 1.935 1 10 CDCFRN CN(N=Nc1nc[nH]c1C(N)=O)c1cccs1 ZINC000169315450 188657203 /nfs/dbraw/zinc/65/72/03/188657203.db2.gz VUIJCICSFKJFCW-BUHFOSPRSA-N 0 0 250.287 1.705 1 10 CDCFRN C[C@@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O ZINC000006037073 170170093 /nfs/dbraw/zinc/17/00/93/170170093.db2.gz XJGFVZBTNKODFQ-ZCFIWIBFSA-N 0 0 258.229 1.814 1 10 biogenic,in-vitro CDCFRN Oc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 ZINC000008681597 170345218 /nfs/dbraw/zinc/34/52/18/170345218.db2.gz VFZYLYJWCROVLO-ZFWWWQNUSA-N 0 0 274.272 1.841 1 10 endogenous,in-man CDCFRN O=C1NC(=S)C(=Cc2ccccc2-c2nn[nH]n2)S1 ZINC000095557593 185009744 /nfs/dbraw/zinc/00/97/44/185009744.db2.gz YQOWFIMMAPHWBS-YVMONPNESA-N 0 0 289.345 1.991 1 10 CDCFRN [N-]=[N+]=N[C@@H]1C[C@@H](O)CC(=O)[C@H]1OC(=O)c1ccccc1 ZINC000006095838 170176196 /nfs/dbraw/zinc/17/61/96/170176196.db2.gz QETWIHYFLBMVCZ-FOGDFJRCSA-N 0 0 275.264 1.615 1 10 CDCFRN CC1(C)C[C@H](O)c2c(O)c3ccccc3c(O)c2O1 ZINC000069482080 560078434 /nfs/dbraw/zinc/07/84/34/560078434.db2.gz DUTLQMKQGQDTDO-COPLHBTASA-N 0 0 260.289 1.610 1 10 biogenic,in-vitro CDCFRN C[C@@H](O)c1cc2c(o1)C(=O)c1c(O)cccc1C2=O ZINC000006468942 170203160 /nfs/dbraw/zinc/20/31/60/170203160.db2.gz CKCXAMWUYPZVFL-ZCFIWIBFSA-N 0 0 258.229 1.814 1 10 in-vitro CDCFRN O=C(NCc1ccc(O)cc1)c1cc(O)c(O)c(O)c1 ZINC000040556743 174330825 /nfs/dbraw/zinc/33/08/25/174330825.db2.gz GRRYTFUGXHSZGP-UHFFFAOYSA-N 0 0 275.260 1.439 1 10 CDCFRN O=C(NCc1cc(O)c(O)c(O)c1)c1cc(O)cc(O)c1 ZINC000040556718 174330764 /nfs/dbraw/zinc/33/07/64/174330764.db2.gz RPSYHNZMQVNGDQ-UHFFFAOYSA-N 0 0 291.259 1.145 1 10 CDCFRN O=C(NCc1cc(O)c(O)c(O)c1)c1ccc(O)cc1O ZINC000040563835 174336533 /nfs/dbraw/zinc/33/65/33/174336533.db2.gz WXIBUEWQDOBXGU-UHFFFAOYSA-N 0 0 291.259 1.145 1 10 CDCFRN COC(=O)NCCc1[nH]nc2c1C(=O)c1ccccc1C2=O ZINC000045337386 175360975 /nfs/dbraw/zinc/36/09/75/175360975.db2.gz JUNIKNGGNCODFZ-UHFFFAOYSA-N 0 0 299.286 1.084 1 10 CDCFRN Cc1cc2c(cc1N1CCCCC1)CN1CC(=O)NC1=N2 ZINC000029207890 134754178 /nfs/dbraw/zinc/75/41/78/134754178.db2.gz NIEBAGYVGUUEPO-UHFFFAOYSA-N 0 0 284.363 1.918 1 10 CDCFRN COc1cc2c(cc1C)[C@](O)(C(C)C)C(=O)C(=O)[C@@]2(C)O ZINC000095563791 185010620 /nfs/dbraw/zinc/01/06/20/185010620.db2.gz SSMLCQMNNLXFLS-JKSUJKDBSA-N 0 0 292.331 1.207 1 10 CDCFRN O=C1c2ccc(O)c(O)c2C(=O)N1CCc1ccccc1 ZINC000045252913 175336680 /nfs/dbraw/zinc/33/66/80/175336680.db2.gz WAKSZKRJMYPBPF-UHFFFAOYSA-N 0 0 283.283 1.937 1 10 CDCFRN COc1c(C)c2c([nH]c1=O)C(=O)c1cccc(O)c1C2=O ZINC000014586984 560222513 /nfs/dbraw/zinc/22/25/13/560222513.db2.gz XVTLWESXXLCLIK-UHFFFAOYSA-N 0 0 285.255 1.173 1 10 biogenic,in-vitro CDCFRN COc1c(C)c2c(n(C)c1=O)C(=O)c1ccccc1C2=O ZINC000014586982 560222563 /nfs/dbraw/zinc/22/25/63/560222563.db2.gz HAOZFNOODAJKHH-UHFFFAOYSA-N 0 0 283.283 1.478 1 10 biogenic,in-vitro CDCFRN COn1c2ccccc2c2c1C(=O)c1ccncc1C2=O ZINC000028458759 171559264 /nfs/dbraw/zinc/55/92/64/171559264.db2.gz QOFPVXTTWFFLJN-UHFFFAOYSA-N 0 0 278.267 1.870 1 10 CDCFRN COc1c(O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O ZINC000014725222 560225119 /nfs/dbraw/zinc/22/51/19/560225119.db2.gz ITLMMMUIWDPRJK-UHFFFAOYSA-N 0 0 286.239 1.587 1 10 biogenic,in-vitro CDCFRN Cc1nnc(N)nc1/C=C\c1ccc(N(C)C)cc1 ZINC000005582412 170115970 /nfs/dbraw/zinc/11/59/70/170115970.db2.gz TWTCODGXDACPQI-TWGQIWQCSA-N 0 0 255.325 1.999 1 10 CDCFRN COc1cc2c(=O)c3c(O)cc(O)cc3oc2c(O)c1O ZINC000014649012 560223872 /nfs/dbraw/zinc/22/38/72/560223872.db2.gz LOJMAPGMVDHGEL-UHFFFAOYSA-N 0 0 290.227 1.777 1 10 biogenic,in-vitro CDCFRN O=C(/C=C/c1ccc(O)c(O)c1)OC/C=C/CO[N+](=O)[O-] ZINC000084732293 178922699 /nfs/dbraw/zinc/92/26/99/178922699.db2.gz UXYLXAWZZQQPJG-ZMVSMXTFSA-N 0 0 295.247 1.419 1 10 CDCFRN CC(C)(C)c1cc(Cl)c(O)c(CNS(N)(=O)=O)c1 ZINC000027860060 171534173 /nfs/dbraw/zinc/53/41/73/171534173.db2.gz IBQJYRPCYRRADH-UHFFFAOYSA-N 0 0 292.788 1.636 1 10 CDCFRN COc1cc2c(cc1C)[C@@](O)(C(C)C)C(=O)C(=O)[C@]2(C)O ZINC000095557917 185009798 /nfs/dbraw/zinc/00/97/98/185009798.db2.gz SSMLCQMNNLXFLS-CVEARBPZSA-N 0 0 292.331 1.207 1 10 CDCFRN CO[C@@H]1Cc2c(O)c3cc(C)cc(O)c3c(O)c2[C@@H](O)C1 ZINC000070455398 290827582 /nfs/dbraw/zinc/82/75/82/290827582.db2.gz RCGQJAZJHLHZBT-QLHKRLSFSA-N 0 0 290.315 1.482 1 10 biogenic,in-vitro CDCFRN O=C(c1ccc(O)c(O)c1)N1Cc2ccccc2C[C@H]1CO ZINC000040567235 174337946 /nfs/dbraw/zinc/33/79/46/174337946.db2.gz UHNIZWZVHGGWIF-AWEZNQCLSA-N 0 0 299.326 1.657 1 10 CDCFRN CC(C)[NH2+]C[C@@H](c1ccc(O)c(O)c1)S(=O)(=O)[O-] ZINC000028256113 171554031 /nfs/dbraw/zinc/55/40/31/171554031.db2.gz ZWPAWKMYYCYQQM-NSHDSACASA-N 0 0 275.326 1.025 1 10 CDCFRN [N-]=[N+]=NC1(N=[N+]=[N-])C(=O)NN=C(c2ccccc2)C1=O ZINC000073316306 176466384 /nfs/dbraw/zinc/46/63/84/176466384.db2.gz GURMLGGKIDBNBJ-UHFFFAOYSA-N 0 0 270.212 1.407 1 10 CDCFRN O=C1c2c(O)c(O)c(O)cc2OC[C@H]1c1ccc(O)cc1 ZINC000034051452 290834405 /nfs/dbraw/zinc/83/44/05/290834405.db2.gz NEJVHMMYJMOAPW-VIFPVBQESA-N 0 0 288.255 1.868 1 10 biogenic,in-vitro CDCFRN O=C1CC(=O)[C@@H](C[C@@H](O)Cc2ccc(O)c(O)c2)[C@H](O)C1 ZINC000095099494 560062301 /nfs/dbraw/zinc/06/23/01/560062301.db2.gz MXRRBIYEFLXYFU-XHVZSJERSA-N 0 0 294.303 1.266 1 10 biogenic,in-vitro CDCFRN CCOC(=O)C(=Cc1cc(O)c(O)c(O)c1)C(=O)OCC ZINC000095586315 185012697 /nfs/dbraw/zinc/01/26/97/185012697.db2.gz BVNYHJNDNBNBMR-UHFFFAOYSA-N 0 0 296.275 1.313 1 10 CDCFRN C[C@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O ZINC000001579295 560182576 /nfs/dbraw/zinc/18/25/76/560182576.db2.gz XJGFVZBTNKODFQ-LURJTMIESA-N 0 0 258.229 1.814 1 10 in-vitro CDCFRN COc1cc2c(cc1C)[C@@](O)(C(C)C)C(=O)C(=O)[C@@]2(C)O ZINC000095558493 185009494 /nfs/dbraw/zinc/00/94/94/185009494.db2.gz SSMLCQMNNLXFLS-HOTGVXAUSA-N 0 0 292.331 1.207 1 10 CDCFRN Oc1ccc([C@@H]2Oc3c(O)c(O)ccc3[C@H](O)[C@H]2O)cc1 ZINC000085506171 179084404 /nfs/dbraw/zinc/08/44/04/179084404.db2.gz JSZRJOLRIBESNT-YUTCNCBUSA-N 0 0 290.271 1.331 1 10 biogenic,in-vitro CDCFRN Nc1ccc(COc2ccc3c(c2)CCc2nnnn2-3)cc1 ZINC000103219338 185817213 /nfs/dbraw/zinc/81/72/13/185817213.db2.gz VVKKYGDZGUJCKR-UHFFFAOYSA-N 0 0 293.330 1.922 1 10 CDCFRN Nc1ncnc2nc(Sc3ncc([N+](=O)[O-])s3)[nH]c21 ZINC000040379310 174250127 /nfs/dbraw/zinc/25/01/27/174250127.db2.gz SCAYUUSRUVUWAO-UHFFFAOYSA-N 0 0 295.309 1.451 1 10 CDCFRN O=C1O[C@H](c2ccc(O)c(O)c2)Cc2cc(O)cc(O)c21 ZINC000006092134 170175212 /nfs/dbraw/zinc/17/52/12/170175212.db2.gz NNFSGOSBNORREV-ZDUSSCGKSA-N 0 0 288.255 1.963 1 10 CDCFRN Cc1cc2c(cc1F)[n+]([O-])c1ccc(N)cc1[n+]2[O-] ZINC000102432468 185777613 /nfs/dbraw/zinc/77/76/13/185777613.db2.gz HCAKMPCGAWHBLL-UHFFFAOYSA-N 0 0 259.240 1.290 1 10 CDCFRN O=C1c2cccc(O)c2C2=N[C@H](CCO)Oc3cccc1c32 ZINC000096937636 185133003 /nfs/dbraw/zinc/13/30/03/185133003.db2.gz SZKZVXQJPPRDSV-ZDUSSCGKSA-N 0 0 295.294 1.875 1 10 CDCFRN Cc1ccc2c(c1O)C(=O)c1cc(O)c(O)cc1C2=O ZINC000014814391 560226556 /nfs/dbraw/zinc/22/65/56/560226556.db2.gz ZRTICYFZXFUPAO-UHFFFAOYSA-N 0 0 270.240 1.887 1 10 in-vitro CDCFRN C[C@H]1CC(=O)Nc2ccc(/N=N/N(C)C)cc2N1C=O ZINC000005822949 170144139 /nfs/dbraw/zinc/14/41/39/170144139.db2.gz VYDUJGMWUAWQOE-FZQCLQRZSA-N 0 0 275.312 1.940 1 10 CDCFRN O=C1NC(=O)[C@](c2ccccc2)(c2ccc(O)c(O)c2)N1 ZINC000006116336 170177028 /nfs/dbraw/zinc/17/70/28/170177028.db2.gz WWEKVOUOQUHVHS-HNNXBMFYSA-N 0 0 284.271 1.181 1 10 world CDCFRN Oc1ccc(C[C@H](O)Cc2ccc(O)c(O)c2)c(O)c1 ZINC000013340326 560214745 /nfs/dbraw/zinc/21/47/45/560214745.db2.gz RLSXTACYMCPKSB-GFCCVEGCSA-N 0 0 276.288 1.655 1 10 biogenic,in-vitro CDCFRN Nc1ccc(-n2nc3c(N)nc4ccccc4n3c2=O)cc1 ZINC000013580763 581093627 /nfs/dbraw/zinc/09/36/27/581093627.db2.gz DYYWRJJFIZMWBP-UHFFFAOYSA-N 0 0 292.302 1.198 1 10 CDCFRN O=C1c2ccn(CCCCN3CC3)c2C(=O)c2cnccc21 ZINC000071418575 176160354 /nfs/dbraw/zinc/16/03/54/176160354.db2.gz DULLYPZEFVJPFW-UHFFFAOYSA-N 0 0 295.342 1.754 1 10 CDCFRN COC(=O)c1ccccc1/N=N\c1c(N)n[nH]c1N ZINC000101473875 534286598 /nfs/dbraw/zinc/28/65/98/534286598.db2.gz DOAWSVWPYCYVDI-PFONDFGASA-N 0 0 260.257 1.776 1 10 CDCFRN CCCCC[C@@H](O)C=C[N+](=O)[N-][C@@H](COC)[C@H](C)O ZINC000095576709 185011541 /nfs/dbraw/zinc/01/15/41/185011541.db2.gz GCPVNKGMEZZCJD-HWUJDIJESA-N 0 0 274.361 1.800 1 10 CDCFRN C[C@H]1CCCc2c(O)c(O)c3c(c21)COC(=O)[C@]3(C)O ZINC000013301430 170542684 /nfs/dbraw/zinc/54/26/84/170542684.db2.gz JJAZJHQERFKZAF-NZFNHWASSA-N 0 0 278.304 1.802 1 10 CDCFRN OC[C@@H]1O[C@H](c2cccc3cc(O)c(O)cc32)C[C@@H]1O ZINC000005922798 170155942 /nfs/dbraw/zinc/15/59/42/170155942.db2.gz RXPQBQNHFXMGHD-KKUMJFAQSA-N 0 0 276.288 1.434 1 10 CDCFRN O=C1NC(=O)[C@@](c2ccccc2)(c2ccc(O)c(O)c2)N1 ZINC000006116536 170176969 /nfs/dbraw/zinc/17/69/69/170176969.db2.gz WWEKVOUOQUHVHS-OAHLLOKOSA-N 0 0 284.271 1.181 1 10 world CDCFRN Oc1ccc2c(c1)OC[C@]1(O)Cc3c(ccc(O)c3O)[C@H]21 ZINC000095561464 185009019 /nfs/dbraw/zinc/00/90/19/185009019.db2.gz FVCUEIINJQUMPM-GDBMZVCRSA-N 0 0 286.283 1.615 1 10 CDCFRN O=C1c2c(O)cccc2C(O)=C2CC(CO)=CC(O)=C12 ZINC000034050903 290834786 /nfs/dbraw/zinc/83/47/86/290834786.db2.gz WUIUMIHLPDAGQF-ZANVPECISA-N 0 0 272.256 1.378 1 10 biogenic,in-vitro CDCFRN O=C1NC(=O)C(c2ccc(O)c(O)c2)=C1c1ccccc1 ZINC000034874665 171890206 /nfs/dbraw/zinc/89/02/06/171890206.db2.gz AGSCBZRFFRZCGJ-UHFFFAOYSA-N 0 0 281.267 1.665 1 10 CDCFRN O=C1c2ccccc2C(=O)c2c(O)cc(CO)cc21 ZINC000006117135 170177221 /nfs/dbraw/zinc/17/72/21/170177221.db2.gz UZLMVCOKWZNITE-UHFFFAOYSA-N 0 0 254.241 1.660 1 10 biogenic,in-vitro CDCFRN COC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O ZINC000038956851 174160274 /nfs/dbraw/zinc/16/02/74/174160274.db2.gz LCMPQPBHYOSRAH-UHFFFAOYSA-N 0 0 282.251 1.954 1 10 CDCFRN Cc1cnc2c(c1)C(=O)c1c(O)ccc(O)c1C2=O ZINC000040421074 174257768 /nfs/dbraw/zinc/25/77/68/174257768.db2.gz DRCPWPFXCJFTND-UHFFFAOYSA-N 0 0 255.229 1.577 1 10 CDCFRN COC(=O)c1ccnc2c1C(=O)c1ccccc1C2=O ZINC000095099466 290827107 /nfs/dbraw/zinc/82/71/07/290827107.db2.gz NIBKSINTNQXMOG-UHFFFAOYSA-N 0 0 267.240 1.644 1 10 biogenic,in-vitro CDCFRN O=C(Nc1cc(=O)n(-c2ccccc2)[nH]1)NC1CCCC1 ZINC000040753334 174395787 /nfs/dbraw/zinc/39/57/87/174395787.db2.gz OPRCQQGUKWWKJM-UHFFFAOYSA-N 0 0 286.335 1.979 1 10 CDCFRN O=C1NC(=O)C(=CNc2ccc(O)c(O)c2)c2ccccc21 ZINC000040423149 174258436 /nfs/dbraw/zinc/25/84/36/174258436.db2.gz ZHOZSQNYXFHRNY-WQLSENKSSA-N 0 0 296.282 1.821 1 10 CDCFRN O=C(NCc1ccc(O)cc1O)c1ccc(O)c(O)c1 ZINC000040564108 174336279 /nfs/dbraw/zinc/33/62/79/174336279.db2.gz QWXDIFRZEIADFB-UHFFFAOYSA-N 0 0 275.260 1.439 1 10 in-vivo CDCFRN CN(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1 ZINC000069482853 522127230 /nfs/dbraw/zinc/12/72/30/522127230.db2.gz UAPKQOTWUCRCAQ-VMPITWQZSA-N 0 0 275.377 1.985 1 10 CDCFRN O=C1Oc2ccc(O)cc2/C1=C\c1cc(O)c(O)c(O)c1 ZINC000028522434 171561777 /nfs/dbraw/zinc/56/17/77/171561777.db2.gz JEYUVFHPIMHRPG-XCVCLJGOSA-N 0 0 286.239 1.969 1 10 CDCFRN COC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000095554170 185008115 /nfs/dbraw/zinc/00/81/15/185008115.db2.gz LEYVNYRJADEBDK-UHFFFAOYSA-N 0 0 256.213 1.842 1 10 CDCFRN O=C1c2ccc(O)c(O)c2C(=O)N1C1Cc2ccccc2C1 ZINC000045300085 175355077 /nfs/dbraw/zinc/35/50/77/175355077.db2.gz PHBLGVUHSYEHPB-UHFFFAOYSA-N 0 0 295.294 1.861 1 10 CDCFRN COc1cc2c(cc1C)[C@](O)(C(C)C)C(=O)C(=O)[C@]2(C)O ZINC000095563824 185010345 /nfs/dbraw/zinc/01/03/45/185010345.db2.gz SSMLCQMNNLXFLS-HZPDHXFCSA-N 0 0 292.331 1.207 1 10 CDCFRN O=C1c2c(nc3ccccn32)-c2ncncc2C1=O ZINC000096933185 185131851 /nfs/dbraw/zinc/13/18/51/185131851.db2.gz VCBYHVNIQZEDNM-UHFFFAOYSA-N 0 0 250.217 1.170 1 10 CDCFRN COC(=O)c1cc(O)c2c(c1)C(=O)c1c(O)cccc1C2=O ZINC000013481239 560217353 /nfs/dbraw/zinc/21/73/53/560217353.db2.gz OIMALAMXEFMMOW-UHFFFAOYSA-N 0 0 298.250 1.660 1 10 biogenic,in-vitro CDCFRN CCc1cccc2nc3c(nc12)C(=O)c1cnncc1C3=O ZINC000028651697 171569386 /nfs/dbraw/zinc/56/93/86/171569386.db2.gz JNVMLBLPMYUGCM-UHFFFAOYSA-N 0 0 290.282 1.758 1 10 CDCFRN Cc1cnc2nc3c(n2c1)C(=O)C(=O)c1cccnc1-3 ZINC000028651734 171569725 /nfs/dbraw/zinc/56/97/25/171569725.db2.gz PAMCROMTZDXCEV-UHFFFAOYSA-N 0 0 264.244 1.479 1 10 CDCFRN COC(=O)c1noc2c1C(=O)c1ccccc1C2=O ZINC000045371045 175364332 /nfs/dbraw/zinc/36/43/32/175364332.db2.gz IPKNQIJCDYJESE-UHFFFAOYSA-N 0 0 257.201 1.237 1 10 CDCFRN O=C(NCc1ccc(O)c(O)c1)c1cc(O)cc(O)c1 ZINC000040563798 174336341 /nfs/dbraw/zinc/33/63/41/174336341.db2.gz CAHONFUQEGDOJF-UHFFFAOYSA-N 0 0 275.260 1.439 1 10 CDCFRN Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2 ZINC000014642552 560223511 /nfs/dbraw/zinc/22/35/11/560223511.db2.gz GMPPKSLKMRADRM-SWLSCSKDSA-N 0 0 290.271 1.546 1 10 in-vitro CDCFRN Oc1ccccc1[C@@H]1NNCc2nc3ccccc3n21 ZINC000084669351 178911157 /nfs/dbraw/zinc/91/11/57/178911157.db2.gz XKOLSMALDUOQSL-OAHLLOKOSA-N 0 0 266.304 1.897 1 10 CDCFRN O=C(NCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1 ZINC000040564129 174336391 /nfs/dbraw/zinc/33/63/91/174336391.db2.gz YHTZUUYSXRKERW-UHFFFAOYSA-N 0 0 275.260 1.439 1 10 CDCFRN CC(=O)CCC([O-])=C([N+]#N)S(=O)(=O)c1ccccc1 ZINC000005836940 170145482 /nfs/dbraw/zinc/14/54/82/170145482.db2.gz BFWDPFYZRGQETC-UHFFFAOYSA-N 0 0 280.305 1.027 1 10 CDCFRN CNc1ncnc2c1ncn2Cc1ccc(N)cc1 ZINC000025966474 171468438 /nfs/dbraw/zinc/46/84/38/171468438.db2.gz CBHPUESPTPKGJP-UHFFFAOYSA-N 0 0 254.297 1.499 1 10 CDCFRN O=C(NCc1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1 ZINC000040564584 174336640 /nfs/dbraw/zinc/33/66/40/174336640.db2.gz SFJBBAZPVWLXJL-UHFFFAOYSA-N 0 0 291.259 1.145 1 10 CDCFRN O=C1c2c(O)cc(O)c(O)c2OC[C@H]1c1ccc(O)cc1 ZINC000095099473 560062326 /nfs/dbraw/zinc/06/23/26/560062326.db2.gz UAVAZWYMYIZWLU-VIFPVBQESA-N 0 0 288.255 1.868 1 10 biogenic,in-vitro CDCFRN CC1(C)Oc2ccc3ccc(=O)oc3c2C(=O)C1=O ZINC000070455002 560047853 /nfs/dbraw/zinc/04/78/53/560047853.db2.gz JQOWUTHTUAEEKG-UHFFFAOYSA-N 0 0 258.229 1.716 1 10 biogenic,in-vitro CDCFRN O=C1CC(=O)[C@H](C[C@@H](O)Cc2ccc(O)c(O)c2)[C@H](O)C1 ZINC000095099493 560062346 /nfs/dbraw/zinc/06/23/46/560062346.db2.gz MXRRBIYEFLXYFU-UFGOTCBOSA-N 0 0 294.303 1.266 1 10 biogenic,in-vitro CDCFRN O=C1c2ccn(C[C@H]3CO3)c2C(=O)c2cnccc21 ZINC000071333049 176125876 /nfs/dbraw/zinc/12/58/76/176125876.db2.gz YRQFJAPLIBTIJS-QMMMGPOBSA-N 0 0 254.245 1.057 1 10 CDCFRN Cc1[nH]c2ccccc2c1/C=C1/NC(=S)NC1=O ZINC000014945516 170649006 /nfs/dbraw/zinc/64/90/06/170649006.db2.gz SNLLEQAPNVMOOT-IZZDOVSWSA-N 0 0 257.318 1.822 1 10 CDCFRN COc1c(O)ccc2c1C(=O)c1cccc(O)c1C2=O ZINC000033831657 290827597 /nfs/dbraw/zinc/82/75/97/290827597.db2.gz PIYPSEKICNYSKT-UHFFFAOYSA-N 0 0 270.240 1.882 1 10 biogenic,in-vitro CDCFRN CC(=O)C1(C([O-])=C([N+]#N)S(=O)(=O)c2ccccc2)CC1 ZINC000005836929 170145489 /nfs/dbraw/zinc/14/54/89/170145489.db2.gz MFYLMUGCXROFCS-UHFFFAOYSA-N 0 0 292.316 1.027 1 10 CDCFRN O=C(Cn1cnc(Br)c1)c1ccc(O)c(O)c1 ZINC000045364902 175362445 /nfs/dbraw/zinc/36/24/45/175362445.db2.gz SIKHMRZZDLWBKR-UHFFFAOYSA-N 0 0 297.108 1.940 1 10 CDCFRN Cc1cc(NCCCc2ccc(N)cc2)c2n[nH]c(=O)n2c1 ZINC000096907535 185127939 /nfs/dbraw/zinc/12/79/39/185127939.db2.gz BGZFYHMJPZGESA-UHFFFAOYSA-N 0 0 297.362 1.958 1 10 CDCFRN COc1cc(C=C2SC(=S)NC2=O)c(OC)cc1O ZINC000072106032 176316383 /nfs/dbraw/zinc/31/63/83/176316383.db2.gz UFTHKGPBVJJXLR-ONNFQVAWSA-N 0 0 297.357 1.898 1 10 CDCFRN