smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=C/c1ccc(N(C)C)cc1)c1ccncc1 ZINC000001583710 490041028 /nfs/dbraw/zinc/04/10/28/490041028.db2.gz HMJPNNRBGBKUNV-SEYXRHQNSA-N 0 0 238.334 3.708 10 10 BHCERN Cc1cc2c(n1-c1ccc(C)cc1)CCCC2=O ZINC000003885105 178346628 /nfs/dbraw/zinc/34/66/28/178346628.db2.gz RWILEQZAPCYZJL-UHFFFAOYSA-N 0 0 239.318 3.613 10 10 BHCERN Cc1cc(C)c(C)c(Oc2ccc(N)cc2)c1 ZINC000004227349 177853744 /nfs/dbraw/zinc/85/37/44/177853744.db2.gz ROYBDYISOLNIER-UHFFFAOYSA-N 0 0 227.307 3.986 10 10 BHCERN Cc1ccc(C)c(Oc2ccc(N)cc2)c1C ZINC000004227351 388394779 /nfs/dbraw/zinc/39/47/79/388394779.db2.gz BXBKZOKWNAWLAC-UHFFFAOYSA-N 0 0 227.307 3.986 10 10 BHCERN CCc1cccc(Oc2ccc(N)cc2)c1 ZINC000004227365 398270930 /nfs/dbraw/zinc/27/09/30/398270930.db2.gz PJPQTDVIXQWOFQ-UHFFFAOYSA-N 0 0 213.280 3.624 10 10 BHCERN Cc1cc(N)ccc1/N=N/c1ccc(N)cc1 ZINC000005160028 342759149 /nfs/dbraw/zinc/75/91/49/342759149.db2.gz UOABMKNOHFGBSD-WUKNDPDISA-N 0 0 226.283 3.575 10 10 BHCERN Cc1ccccc1/N=N/c1ccc(N)cc1N ZINC000005420164 179244160 /nfs/dbraw/zinc/24/41/60/179244160.db2.gz BFAGCVQXFXZIDM-WUKNDPDISA-N 0 0 226.283 3.575 10 10 BHCERN COc1cc(NO)ccc1/N=N\c1ccccc1 ZINC000005732723 175003360 /nfs/dbraw/zinc/00/33/60/175003360.db2.gz IWHRUJUUWORETL-PFONDFGASA-N 0 0 243.266 3.912 10 10 BHCERN NC1=CC(=O)C=CC1=[NH+][N-]c1ccc(F)cc1 ZINC000005799360 342770049 /nfs/dbraw/zinc/77/00/49/342770049.db2.gz FNUHQTNYEUOYIP-FOCLMDBBSA-N 0 0 231.230 3.529 10 10 BHCERN CN(/N=N/c1ccccc1)c1ccccc1 ZINC000005965873 172292052 /nfs/dbraw/zinc/29/20/52/172292052.db2.gz IAFUNKUIRCNAQX-CCEZHUSRSA-N 0 0 211.268 3.822 10 10 BHCERN Clc1ccc(/N=N/N2CCCCC2)cc1 ZINC000006092643 369031911 /nfs/dbraw/zinc/03/19/11/369031911.db2.gz HJMWZYIKOPVUFB-BUHFOSPRSA-N 0 0 223.707 3.825 10 10 BHCERN CCCCc1ccc(Nc2ccc(N)cn2)cc1 ZINC000006856756 169022579 /nfs/dbraw/zinc/02/25/79/169022579.db2.gz LUCUWPJMWMWVDY-UHFFFAOYSA-N 0 0 241.338 3.750 10 10 BHCERN COc1ccc(Nc2ccc(N)cc2)cc1Cl ZINC000007275960 175156021 /nfs/dbraw/zinc/15/60/21/175156021.db2.gz NTFFFFRHYUYLEQ-UHFFFAOYSA-N 0 0 248.713 3.674 10 10 BHCERN COc1ccc(Cl)cc1Nc1ccc(N)cc1 ZINC000007275976 175122308 /nfs/dbraw/zinc/12/23/08/175122308.db2.gz ZXLBVSJEUNBNMY-UHFFFAOYSA-N 0 0 248.713 3.674 10 10 BHCERN CSc1ccccc1Nc1ccc(N)cc1 ZINC000007276743 175583591 /nfs/dbraw/zinc/58/35/91/175583591.db2.gz CUKQZEKVXKJSNX-UHFFFAOYSA-N 0 0 230.336 3.734 10 10 BHCERN Cc1ccc(C)c(Nc2ccc(N)cc2)c1 ZINC000008411015 178485761 /nfs/dbraw/zinc/48/57/61/178485761.db2.gz HYEMDHRXWOLHIU-UHFFFAOYSA-N 0 0 212.296 3.629 10 10 BHCERN Cc1ccc(C)n1-c1ccc(F)c(Cl)c1 ZINC000008413246 178509601 /nfs/dbraw/zinc/50/96/01/178509601.db2.gz FKKIJZCPWXAWPE-UHFFFAOYSA-N 0 0 223.678 3.887 10 10 BHCERN Cc1ccc(C)n1-c1ccccc1Cl ZINC000008413495 372704893 /nfs/dbraw/zinc/70/48/93/372704893.db2.gz IYROTROGAVWCEW-UHFFFAOYSA-N 0 0 205.688 3.748 10 10 BHCERN Nc1ccc(Nc2cccc3ccccc32)nc1 ZINC000008436652 372715088 /nfs/dbraw/zinc/71/50/88/372715088.db2.gz JCNRCIBCZWKCNH-UHFFFAOYSA-N 0 0 235.290 3.561 10 10 BHCERN Nc1ccc(Oc2ccc3c(c2)CCCC3)cc1 ZINC000009239359 181724218 /nfs/dbraw/zinc/72/42/18/181724218.db2.gz AOOAWGSCYRZUND-UHFFFAOYSA-N 0 0 239.318 3.940 10 10 BHCERN Cc1cc(C=O)c(C)n1-c1c(C)cccc1Cl ZINC000009261728 179107563 /nfs/dbraw/zinc/10/75/63/179107563.db2.gz AGCZAEJJNMQTAB-UHFFFAOYSA-N 0 0 247.725 3.868 10 10 BHCERN CC(C)c1ccccc1Oc1ccc(N)cn1 ZINC000011730761 342842726 /nfs/dbraw/zinc/84/27/26/342842726.db2.gz AWBOSFGMBQKWOB-UHFFFAOYSA-N 0 0 228.295 3.580 10 10 BHCERN CC(C)c1ccc(Oc2ccc(N)cn2)cc1 ZINC000011730765 344986899 /nfs/dbraw/zinc/98/68/99/344986899.db2.gz IZMGJPCUJXDZLD-UHFFFAOYSA-N 0 0 228.295 3.580 10 10 BHCERN Nc1ccc(COc2ccccc2Cl)cc1 ZINC000011804780 345018665 /nfs/dbraw/zinc/01/86/65/345018665.db2.gz FRIIHNXKACXRQU-UHFFFAOYSA-N 0 0 233.698 3.501 10 10 BHCERN CC(C)c1ccc(OCc2ccc(N)cc2)cc1 ZINC000011804781 167608167 /nfs/dbraw/zinc/60/81/67/167608167.db2.gz OHPWYVZOHMYJCP-UHFFFAOYSA-N 0 0 241.334 3.971 10 10 BHCERN Cc1cc(OCc2ccc(N)cc2)ccc1Cl ZINC000011804804 178212663 /nfs/dbraw/zinc/21/26/63/178212663.db2.gz GBVPBGDLQKSUNU-UHFFFAOYSA-N 0 0 247.725 3.810 10 10 BHCERN Nc1ccc(COc2ccc(Cl)cc2)cc1 ZINC000011804806 345018526 /nfs/dbraw/zinc/01/85/26/345018526.db2.gz JOHNJZUVEDOHOS-UHFFFAOYSA-N 0 0 233.698 3.501 10 10 BHCERN CC(C)c1cccc(OCc2ccc(N)cc2)c1 ZINC000011804813 167634532 /nfs/dbraw/zinc/63/45/32/167634532.db2.gz AJVDMAYUBPTNDP-UHFFFAOYSA-N 0 0 241.334 3.971 10 10 BHCERN ONc1ccc(/N=N/c2ccccc2)cc1 ZINC000013513497 183172605 /nfs/dbraw/zinc/17/26/05/183172605.db2.gz OGEJWUCJPHHMCE-BUHFOSPRSA-N 0 0 213.240 3.903 10 10 BHCERN CN(C)c1ccc(/C=C/c2ccc(O)cc2)cc1 ZINC000013673430 188106022 /nfs/dbraw/zinc/10/60/22/188106022.db2.gz HBQOSFXNSGEHIA-ONEGZZNKSA-N 0 0 239.318 3.629 10 10 BHCERN CSC(=S)NCc1ccc2ccccc2c1 ZINC000013679663 384864562 /nfs/dbraw/zinc/86/45/62/384864562.db2.gz QZIRYJGHKRLVRO-UHFFFAOYSA-N 0 0 247.388 3.577 10 10 BHCERN CN(C)c1ccc(/N=N/c2cccnc2)cc1 ZINC000017836789 343439473 /nfs/dbraw/zinc/43/94/73/343439473.db2.gz WINWFWAHZSMBJQ-FOCLMDBBSA-N 0 0 226.283 3.563 10 10 BHCERN CC(C)N(Cc1ccccc1)c1ccc(N)cc1 ZINC000019272397 188280786 /nfs/dbraw/zinc/28/07/86/188280786.db2.gz DSUFTMXBJFMZOI-UHFFFAOYSA-N 0 0 240.350 3.684 10 10 BHCERN C[C@@H](OCc1ccc(N)cc1)c1ccccc1 ZINC000019277847 176003195 /nfs/dbraw/zinc/00/31/95/176003195.db2.gz YBEOOZPHUXFZEG-GFCCVEGCSA-N 0 0 227.307 3.547 10 10 BHCERN C[C@H](OCc1ccc(N)cc1)c1ccccc1 ZINC000019277849 177022080 /nfs/dbraw/zinc/02/20/80/177022080.db2.gz YBEOOZPHUXFZEG-LBPRGKRZSA-N 0 0 227.307 3.547 10 10 BHCERN C[C@@H]1CCc2ccccc2N1c1ccc(N)cc1 ZINC000019803470 132327292 /nfs/dbraw/zinc/32/72/92/132327292.db2.gz YDYFVSFOXDPMGO-GFCCVEGCSA-N 0 0 238.334 3.742 10 10 BHCERN C[C@H]1CCc2ccccc2N1c1ccc(N)cc1 ZINC000019803471 132327319 /nfs/dbraw/zinc/32/73/19/132327319.db2.gz YDYFVSFOXDPMGO-LBPRGKRZSA-N 0 0 238.334 3.742 10 10 BHCERN Cc1ccc2c(c1)CCCN2c1ccc(N)cc1 ZINC000019806437 132327548 /nfs/dbraw/zinc/32/75/48/132327548.db2.gz PQEDBGWMQJIAPQ-UHFFFAOYSA-N 0 0 238.334 3.662 10 10 BHCERN CCCOc1ccccc1Oc1ccc(N)cc1 ZINC000019845767 169327540 /nfs/dbraw/zinc/32/75/40/169327540.db2.gz UMRDZUFETWTBHQ-UHFFFAOYSA-N 0 0 243.306 3.850 10 10 BHCERN CC[C@H]1CCCC[C@H]1Oc1ccc(N)cc1 ZINC000019845790 171613181 /nfs/dbraw/zinc/61/31/81/171613181.db2.gz MZDSXSBDKUYKSH-SMDDNHRTSA-N 0 0 219.328 3.616 10 10 BHCERN COc1cccc(SCc2ccc(N)cc2)c1 ZINC000019846258 175286074 /nfs/dbraw/zinc/28/60/74/175286074.db2.gz OZYOQLIUCIRZMD-UHFFFAOYSA-N 0 0 245.347 3.570 10 10 BHCERN COc1ccc(SCc2ccc(N)cc2)cc1 ZINC000019846323 175175485 /nfs/dbraw/zinc/17/54/85/175175485.db2.gz IGGKNIVSEVPRJO-UHFFFAOYSA-N 0 0 245.347 3.570 10 10 BHCERN Cc1cccc(N[C@H](C)c2ccc(O)cc2O)c1 ZINC000019877159 179156106 /nfs/dbraw/zinc/15/61/06/179156106.db2.gz SPHCPXOFYQVUAB-LLVKDONJSA-N 0 0 243.306 3.579 10 10 BHCERN Cc1cccc(N[C@@H](C)c2ccc(O)cc2O)c1 ZINC000019877160 179153488 /nfs/dbraw/zinc/15/34/88/179153488.db2.gz SPHCPXOFYQVUAB-NSHDSACASA-N 0 0 243.306 3.579 10 10 BHCERN Cc1cccc(N[C@H](C)c2cc(O)ccc2O)c1 ZINC000019877195 179156430 /nfs/dbraw/zinc/15/64/30/179156430.db2.gz HLWAGWXIKGFBDS-LLVKDONJSA-N 0 0 243.306 3.579 10 10 BHCERN Cc1cccc(N[C@@H](C)c2cc(O)ccc2O)c1 ZINC000019877197 179153681 /nfs/dbraw/zinc/15/36/81/179153681.db2.gz HLWAGWXIKGFBDS-NSHDSACASA-N 0 0 243.306 3.579 10 10 BHCERN COc1ccc(O)c([C@@H](C)Nc2ccccc2)c1 ZINC000019879449 175160357 /nfs/dbraw/zinc/16/03/57/175160357.db2.gz OYZBPKUJYCIPSY-LLVKDONJSA-N 0 0 243.306 3.574 10 10 BHCERN COc1ccc(O)c([C@H](C)Nc2ccccc2)c1 ZINC000019879452 175160615 /nfs/dbraw/zinc/16/06/15/175160615.db2.gz OYZBPKUJYCIPSY-NSHDSACASA-N 0 0 243.306 3.574 10 10 BHCERN C[C@H](Nc1ccccc1F)c1ccccc1O ZINC000019944351 176936580 /nfs/dbraw/zinc/93/65/80/176936580.db2.gz REKQTHRIDXQUCJ-JTQLQIEISA-N 0 0 231.270 3.704 10 10 BHCERN C[C@@H](Nc1ccc(F)cc1F)c1ccccc1O ZINC000019951950 175930669 /nfs/dbraw/zinc/93/06/69/175930669.db2.gz WHEJDNQHFZUULZ-SECBINFHSA-N 0 0 249.260 3.844 10 10 BHCERN Cc1ccc(N[C@H](C)c2ccc(O)cc2O)cc1 ZINC000019964448 178777020 /nfs/dbraw/zinc/77/70/20/178777020.db2.gz KBGHJXFRVZBGAM-LLVKDONJSA-N 0 0 243.306 3.579 10 10 BHCERN Cc1ccccc1N[C@H](C)c1ccccc1O ZINC000019964980 179306531 /nfs/dbraw/zinc/30/65/31/179306531.db2.gz UKVFWVHNEXSJFZ-GFCCVEGCSA-N 0 0 227.307 3.874 10 10 BHCERN Cc1ccccc1N[C@@H](C)c1ccccc1O ZINC000019964981 179306128 /nfs/dbraw/zinc/30/61/28/179306128.db2.gz UKVFWVHNEXSJFZ-LBPRGKRZSA-N 0 0 227.307 3.874 10 10 BHCERN Cc1ccccc1N[C@H](C)c1ccc(O)cc1O ZINC000019965007 179307366 /nfs/dbraw/zinc/30/73/66/179307366.db2.gz NREXPVXIZVABHI-LLVKDONJSA-N 0 0 243.306 3.579 10 10 BHCERN Cc1ccccc1N[C@@H](C)c1ccc(O)cc1O ZINC000019965008 179306071 /nfs/dbraw/zinc/30/60/71/179306071.db2.gz NREXPVXIZVABHI-NSHDSACASA-N 0 0 243.306 3.579 10 10 BHCERN Cc1ccccc1N[C@H](C)c1cc(O)ccc1O ZINC000019965034 179307477 /nfs/dbraw/zinc/30/74/77/179307477.db2.gz MKMJJMIUUDXTKB-LLVKDONJSA-N 0 0 243.306 3.579 10 10 BHCERN Cc1ccccc1N[C@@H](C)c1cc(O)ccc1O ZINC000019965035 179306285 /nfs/dbraw/zinc/30/62/85/179306285.db2.gz MKMJJMIUUDXTKB-NSHDSACASA-N 0 0 243.306 3.579 10 10 BHCERN Cc1cc(Cl)cc(C)c1Oc1ccc(N)cn1 ZINC000020081096 178064093 /nfs/dbraw/zinc/06/40/93/178064093.db2.gz VTVZWDRAXARMNM-UHFFFAOYSA-N 0 0 248.713 3.726 10 10 BHCERN Cc1cc(Oc2ccc(N)cn2)ccc1C(C)C ZINC000020081120 178214747 /nfs/dbraw/zinc/21/47/47/178214747.db2.gz GMACONNCLUCIFT-UHFFFAOYSA-N 0 0 242.322 3.888 10 10 BHCERN Cc1ccc([C@H](C)Nc2ccccc2)c(O)c1 ZINC000020085417 178900937 /nfs/dbraw/zinc/90/09/37/178900937.db2.gz MFZRMVMLFPLRDA-LBPRGKRZSA-N 0 0 227.307 3.874 10 10 BHCERN CC[C@@H](Nc1cccc(O)c1)c1ccccc1O ZINC000020193775 170915965 /nfs/dbraw/zinc/91/59/65/170915965.db2.gz DTCPWEZARZUNLV-CQSZACIVSA-N 0 0 243.306 3.661 10 10 BHCERN CC(C)c1cccc(Oc2ccc(N)cn2)c1 ZINC000020278499 348665139 /nfs/dbraw/zinc/66/51/39/348665139.db2.gz ZKYXOCLYPZRQDO-UHFFFAOYSA-N 0 0 228.295 3.580 10 10 BHCERN CC(C)c1ccc(COc2ccc(N)cc2)cc1 ZINC000020351844 167598660 /nfs/dbraw/zinc/59/86/60/167598660.db2.gz KKYCQOAJYSJJLN-UHFFFAOYSA-N 0 0 241.334 3.971 10 10 BHCERN Nc1ccc(NCc2ccc(Cl)cc2)cc1 ZINC000020381361 343140181 /nfs/dbraw/zinc/14/01/81/343140181.db2.gz UVSBDSYCZXXOAG-UHFFFAOYSA-N 0 0 232.714 3.534 10 10 BHCERN C[C@@H]1CCCC[C@@H]1Nc1c(N)cccc1Cl ZINC000020383652 176081648 /nfs/dbraw/zinc/08/16/48/176081648.db2.gz HCZRUHDLPKTTJX-SKDRFNHKSA-N 0 0 238.762 3.913 10 10 BHCERN C[C@H]1CCCC[C@@H]1Nc1c(N)cccc1Cl ZINC000020383656 177083695 /nfs/dbraw/zinc/08/36/95/177083695.db2.gz HCZRUHDLPKTTJX-CABZTGNLSA-N 0 0 238.762 3.913 10 10 BHCERN C[C@@H]1CCCC[C@H]1Nc1c(N)cccc1Cl ZINC000020383660 176089775 /nfs/dbraw/zinc/08/97/75/176089775.db2.gz HCZRUHDLPKTTJX-BXKDBHETSA-N 0 0 238.762 3.913 10 10 BHCERN C[C@H]1CCCC[C@H]1Nc1c(N)cccc1Cl ZINC000020383664 177089351 /nfs/dbraw/zinc/08/93/51/177089351.db2.gz HCZRUHDLPKTTJX-JOYOIKCWSA-N 0 0 238.762 3.913 10 10 BHCERN CCCOc1ccc(Oc2ccc(N)cc2)cc1 ZINC000020473848 169320977 /nfs/dbraw/zinc/32/09/77/169320977.db2.gz BSTZYXPXKVILFE-UHFFFAOYSA-N 0 0 243.306 3.850 10 10 BHCERN C[C@@H]1C[C@@H](Oc2ccc(N)cc2)CC(C)(C)C1 ZINC000020506903 176383654 /nfs/dbraw/zinc/38/36/54/176383654.db2.gz LZOQBELXBCWQID-BXUZGUMPSA-N 0 0 233.355 3.862 10 10 BHCERN C[C@H]1C[C@@H](Oc2ccc(N)cc2)CC(C)(C)C1 ZINC000020506905 177337895 /nfs/dbraw/zinc/33/78/95/177337895.db2.gz LZOQBELXBCWQID-SMDDNHRTSA-N 0 0 233.355 3.862 10 10 BHCERN C[C@H]1C[C@H](Oc2ccc(N)cc2)CC(C)(C)C1 ZINC000020506909 177374390 /nfs/dbraw/zinc/37/43/90/177374390.db2.gz LZOQBELXBCWQID-FZMZJTMJSA-N 0 0 233.355 3.862 10 10 BHCERN CC(C)Oc1ccc(Nc2ccc(N)cc2)cc1 ZINC000020585919 167297316 /nfs/dbraw/zinc/29/73/16/167297316.db2.gz XWGBXYSVXVEBEV-UHFFFAOYSA-N 0 0 242.322 3.800 10 10 BHCERN Nc1ccc(Oc2ccc3ccccc3n2)cc1 ZINC000021965714 181724141 /nfs/dbraw/zinc/72/41/41/181724141.db2.gz BTZKYPOZTJCWLO-UHFFFAOYSA-N 0 0 236.274 3.609 10 10 BHCERN CCCc1ccc2n1-c1ccccc1CC2 ZINC000021990141 169576832 /nfs/dbraw/zinc/57/68/32/169576832.db2.gz ZDZFNGTWAHGLFK-UHFFFAOYSA-N 0 0 211.308 3.528 10 10 BHCERN Nc1ccc(Cc2cccc(Cl)c2F)cc1 ZINC000021994243 343032879 /nfs/dbraw/zinc/03/28/79/343032879.db2.gz NDKIRAONLXZDIY-UHFFFAOYSA-N 0 0 235.689 3.652 10 10 BHCERN Cc1cc(/N=N/N(C)C)c(Cl)cc1Cl ZINC000022008709 177700438 /nfs/dbraw/zinc/70/04/38/177700438.db2.gz CRJPAEJADSSXKM-OUKQBFOZSA-N 0 0 232.114 3.862 10 10 BHCERN Cc1cc(Cl)ccc1OCc1ccc(N)cc1 ZINC000022177637 178069743 /nfs/dbraw/zinc/06/97/43/178069743.db2.gz MEULISHBJBZVCO-UHFFFAOYSA-N 0 0 247.725 3.810 10 10 BHCERN CC[C@@H](C)c1ccccc1Oc1ccc(N)cn1 ZINC000022221950 170805998 /nfs/dbraw/zinc/80/59/98/170805998.db2.gz LDDFOGTVJGNDFQ-LLVKDONJSA-N 0 0 242.322 3.970 10 10 BHCERN Cc1cccc(/N=N/c2ccc(N)cc2)c1 ZINC000026503986 179003142 /nfs/dbraw/zinc/00/31/42/179003142.db2.gz KCOITMFSLVDOGO-FOCLMDBBSA-N 0 0 211.268 3.993 10 10 BHCERN Oc1cc2ccoc2cc1CNc1ccccc1 ZINC000028003273 183262815 /nfs/dbraw/zinc/26/28/15/183262815.db2.gz CALXOPFKTUKCHC-UHFFFAOYSA-N 0 0 239.274 3.751 10 10 BHCERN Cc1cccc(C)c1/N=N/N1CCCCC1 ZINC000028655037 179028988 /nfs/dbraw/zinc/02/89/88/179028988.db2.gz IZWNSXIVMFGULF-CCEZHUSRSA-N 0 0 217.316 3.788 10 10 BHCERN CC(C)Nc1ccccc1C(=O)c1ccccc1 ZINC000028761952 167147786 /nfs/dbraw/zinc/14/77/86/167147786.db2.gz DGPMXBLZPJPMIH-UHFFFAOYSA-N 0 0 239.318 3.738 10 10 BHCERN Oc1ccc(CCCCc2ccccc2)cc1O ZINC000028896148 183268424 /nfs/dbraw/zinc/26/84/24/183268424.db2.gz PEMMCHVJDAVCMU-UHFFFAOYSA-N 0 0 242.318 3.663 10 10 BHCERN [NH3+]Cc1cc(C2CCCCC2)cc(Cl)c1[O-] ZINC000029220894 388353962 /nfs/dbraw/zinc/35/39/62/388353962.db2.gz IKYCBVUTDYZTKN-UHFFFAOYSA-N 0 0 239.746 3.552 10 10 BHCERN Nc1ccc(CCc2c[nH]c3ccccc23)cc1 ZINC000032158726 345730723 /nfs/dbraw/zinc/73/07/23/345730723.db2.gz NTPNAPONABVDQM-UHFFFAOYSA-N 0 0 236.318 3.535 10 10 BHCERN CC(C)c1cccc(Cc2ccc(N)cc2)c1N ZINC000033611082 343257864 /nfs/dbraw/zinc/25/78/64/343257864.db2.gz YBTTVZHASQQHTR-UHFFFAOYSA-N 0 0 240.350 3.565 10 10 BHCERN COc1cc(N)ccc1/N=N/c1ccccc1 ZINC000033753562 343260538 /nfs/dbraw/zinc/26/05/38/343260538.db2.gz SPVAQUCGELAFGL-FOCLMDBBSA-N 0 0 227.267 3.693 10 10 BHCERN Cc1ccc(C)n1-c1cccc(C(C)C)n1 ZINC000033835876 345816489 /nfs/dbraw/zinc/81/64/89/345816489.db2.gz YQYMEPGCETVUTD-UHFFFAOYSA-N 0 0 214.312 3.613 10 10 BHCERN Nc1ccc(Nc2cccc3cccnc32)cc1 ZINC000034964410 351367732 /nfs/dbraw/zinc/36/77/32/351367732.db2.gz LIWOXSYCGZVRHQ-UHFFFAOYSA-N 0 0 235.290 3.561 10 10 BHCERN Nc1ccc(Nc2cccc3c2CCCC3)cc1 ZINC000034964447 351366678 /nfs/dbraw/zinc/36/66/78/351366678.db2.gz IBTFRWUZRXQJDC-UHFFFAOYSA-N 0 0 238.334 3.891 10 10 BHCERN Nc1ccc(Nc2cccc3ncccc32)cc1 ZINC000034964475 351366940 /nfs/dbraw/zinc/36/69/40/351366940.db2.gz MDVHTUSIPAQTFV-UHFFFAOYSA-N 0 0 235.290 3.561 10 10 BHCERN CCc1cccc(C)c1-n1c(C)ccc1C ZINC000035120072 171853184 /nfs/dbraw/zinc/85/31/84/171853184.db2.gz FJWRQDNTAFPHRR-UHFFFAOYSA-N 0 0 213.324 3.965 10 10 BHCERN Cc1ccc(C)n1-c1ccc(F)cc1C ZINC000035120173 178080288 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344209268 /nfs/dbraw/zinc/20/92/68/344209268.db2.gz JQKFCVKTUZFNLL-UHFFFAOYSA-N 0 0 224.712 3.698 10 10 BHCERN CCCC[C@@H](C)[N@H+](C)Cc1cccc(F)c1[O-] ZINC000310341089 632722825 /nfs/dbraw/zinc/72/28/25/632722825.db2.gz DVOUTLXZKMSUHX-LLVKDONJSA-N 0 0 239.334 3.542 10 10 BHCERN CCCC[C@H](C)[N@H+](C)Cc1cccc(F)c1[O-] ZINC000310341090 632722730 /nfs/dbraw/zinc/72/27/30/632722730.db2.gz DVOUTLXZKMSUHX-NSHDSACASA-N 0 0 239.334 3.542 10 10 BHCERN CCc1ccc(CC2SC=CC2=O)cc1 ZINC000389408684 356628669 /nfs/dbraw/zinc/62/86/69/356628669.db2.gz MWBPIBYGHTWNFK-UHFFFAOYSA-N 0 0 218.321 3.607 10 10 BHCERN Nc1ccc2c(ccn2CC=C(Cl)Cl)c1 ZINC000403365697 537900235 /nfs/dbraw/zinc/90/02/35/537900235.db2.gz IHCGXKFRKMTMCR-UHFFFAOYSA-N 0 0 241.121 3.543 10 10 BHCERN CN(C)c1ccc(CC2=Cc3ccccc3C2)cc1 ZINC000584592475 358250197 /nfs/dbraw/zinc/25/01/97/358250197.db2.gz FHWZPZOUJDFKIF-UHFFFAOYSA-N 0 0 249.357 3.935 10 10 BHCERN Cc1ccc(C(=O)c2ccco2)c(NC(C)C)c1 ZINC000584606304 358265427 /nfs/dbraw/zinc/26/54/27/358265427.db2.gz RYVQTFPHLOPCPS-UHFFFAOYSA-N 0 0 243.306 3.639 10 10 BHCERN CC(C)[C@@H](c1ccccc1)c1ccc(O)c(O)c1 ZINC000584614326 358278844 /nfs/dbraw/zinc/27/88/44/358278844.db2.gz LCQLTHFIQATFRZ-INIZCTEOSA-N 0 0 242.318 3.886 10 10 BHCERN CC(C)[C@H](c1ccccc1)c1ccc(O)c(O)c1 ZINC000584614327 358278959 /nfs/dbraw/zinc/27/89/59/358278959.db2.gz LCQLTHFIQATFRZ-MRXNPFEDSA-N 0 0 242.318 3.886 10 10 BHCERN Cc1ccc(C(C)(C)c2ccc(O)c(O)c2)cc1 ZINC000584614358 358279033 /nfs/dbraw/zinc/27/90/33/358279033.db2.gz OXHQSAZGUWARAW-UHFFFAOYSA-N 0 0 242.318 3.732 10 10 BHCERN CC(C)(Cc1ccccc1)c1ccc(O)c(O)c1 ZINC000584614381 358278786 /nfs/dbraw/zinc/27/87/86/358278786.db2.gz RUHYXXSMYLSRCX-UHFFFAOYSA-N 0 0 242.318 3.618 10 10 BHCERN Cc1ccc([C@H](C)c2ccc(O)c(O)c2)c(C)c1 ZINC000584614389 358279018 /nfs/dbraw/zinc/27/90/18/358279018.db2.gz SKAVTUSUGSPEDI-GFCCVEGCSA-N 0 0 242.318 3.866 10 10 BHCERN Cc1ccc([C@@H](C)c2ccc(O)c(O)c2)c(C)c1 ZINC000584614394 358278861 /nfs/dbraw/zinc/27/88/61/358278861.db2.gz SKAVTUSUGSPEDI-LBPRGKRZSA-N 0 0 242.318 3.866 10 10 BHCERN CC(C)(c1ccc(F)cc1)c1ccc(O)c(O)c1 ZINC000584614437 358278692 /nfs/dbraw/zinc/27/86/92/358278692.db2.gz XYMSPJBIZVMOPL-UHFFFAOYSA-N 0 0 246.281 3.563 10 10 BHCERN Cc1cc(O)c(O)c(Sc2ccccc2)c1 ZINC000584614467 358278902 /nfs/dbraw/zinc/27/89/02/358278902.db2.gz ZWJDKOYFBDQZSB-UHFFFAOYSA-N 0 0 232.304 3.557 10 10 BHCERN CCSc1ccccc1/N=N/c1ncc[nH]1 ZINC000584622418 358290776 /nfs/dbraw/zinc/29/07/76/358290776.db2.gz UOIKKMBPFDDIHY-CCEZHUSRSA-N 0 0 232.312 3.937 10 10 BHCERN Cc1ccc(C)n1-c1c(O)ccc2ccccc21 ZINC000584626855 358296198 /nfs/dbraw/zinc/29/61/98/358296198.db2.gz CICLXUNKCUJMPU-UHFFFAOYSA-N 0 0 237.302 3.953 10 10 BHCERN CN(C)c1ccc(/N=N/c2ccccc2)cn1 ZINC000584628190 358297097 /nfs/dbraw/zinc/29/70/97/358297097.db2.gz AGPUVXSAOCCHSX-FOCLMDBBSA-N 0 0 226.283 3.563 10 10 BHCERN c1ccc(/N=N/N2CCCCCC2)cc1 ZINC000584657671 358309635 /nfs/dbraw/zinc/30/96/35/358309635.db2.gz CLDIDPGYJHBBJA-BUHFOSPRSA-N 0 0 203.289 3.561 10 10 BHCERN Clc1cccc([C@H]2CNc3ccccc3N2)c1 ZINC000616678987 351249354 /nfs/dbraw/zinc/24/93/54/351249354.db2.gz AGVKYVVEZFHPRE-CQSZACIVSA-N 0 0 244.725 3.919 10 10 BHCERN Clc1ccccc1[C@H]1CNc2ccccc2N1 ZINC000616681568 386264768 /nfs/dbraw/zinc/26/47/68/386264768.db2.gz YPQNJBYTADHPLS-CQSZACIVSA-N 0 0 244.725 3.919 10 10 BHCERN Clc1cccc([C@@H]2CNc3ccccc3N2)c1 ZINC000616689303 369112294 /nfs/dbraw/zinc/11/22/94/369112294.db2.gz AGVKYVVEZFHPRE-AWEZNQCLSA-N 0 0 244.725 3.919 10 10 BHCERN Clc1ccccc1[C@@H]1CNc2ccccc2N1 ZINC000616691278 369113506 /nfs/dbraw/zinc/11/35/06/369113506.db2.gz YPQNJBYTADHPLS-AWEZNQCLSA-N 0 0 244.725 3.919 10 10 BHCERN CCc1cccc(CNc2cscc2C)c1O ZINC000709420194 712221264 /nfs/dbraw/zinc/22/12/64/712221264.db2.gz XEFIAMHCWASRIH-UHFFFAOYSA-N 0 0 247.363 3.937 10 10 BHCERN C[C@@H]([NH3+])c1cc(-c2ccccc2)cc(Cl)c1[O-] ZINC000757145160 582528127 /nfs/dbraw/zinc/52/81/27/582528127.db2.gz KUEDSIXKONXPBC-SECBINFHSA-N 0 0 247.725 3.732 10 10 BHCERN C[C@H]([NH3+])c1cc(-c2ccccc2)cc(Cl)c1[O-] ZINC000757145175 582528139 /nfs/dbraw/zinc/52/81/39/582528139.db2.gz KUEDSIXKONXPBC-VIFPVBQESA-N 0 0 247.725 3.732 10 10 BHCERN