smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]c2cccc(O)c2c(=O)c1C 685938332 537814525 /nfs/dbraw/zinc/81/45/25/537814525.db2.gz HYSOQHPCQMTJPV-UHFFFAOYSA-N 0 1 189.214 1.851 40 0 ADABMN CCc1nnc([C@H](N)C(C)(C)C)[nH]1 48630813 537859062 /nfs/dbraw/zinc/85/90/62/537859062.db2.gz BCAANVOMDASSAS-ZETCQYMHSA-N 0 1 182.271 1.413 40 0 ADABMN Cc1nnc([C@H](N)C(C)(C)C)[nH]1 48630574 537860114 /nfs/dbraw/zinc/86/01/14/537860114.db2.gz NPBMWFYGVYRKTL-LURJTMIESA-N 0 1 168.244 1.159 40 0 ADABMN C[N@@H+]1C[C@@H](c2ccco2)[C@@H](C(=O)[O-])C1 216435162 538192618 /nfs/dbraw/zinc/19/26/18/538192618.db2.gz URCSHBPFHICIHR-SFYZADRCSA-N 0 1 195.218 1.009 40 0 ADABMN COc1cc(F)n2cncc2c1 238365794 573350632 /nfs/dbraw/zinc/35/06/32/573350632.db2.gz QGMHVEWLQMYCPI-UHFFFAOYSA-N 0 1 166.155 1.482 40 0 ADABMN COc1ccc(F)cc1C1(N)COC1 258803210 573585474 /nfs/dbraw/zinc/58/54/74/573585474.db2.gz WXDDJGFWKXYDTA-UHFFFAOYSA-N 0 1 197.209 1.019 40 0 ADABMN COc1cc(Cl)n2cncc2c1 238361331 573363403 /nfs/dbraw/zinc/36/34/03/573363403.db2.gz OKPUYBGLMYCIBB-UHFFFAOYSA-N 0 1 182.610 1.996 40 0 ADABMN O=C1CCCN(C2CC2)CC1 107219428 573418028 /nfs/dbraw/zinc/41/80/28/573418028.db2.gz RPEZRXVEUNIHAW-UHFFFAOYSA-N 0 1 153.225 1.204 40 0 ADABMN NC1(c2ccc(F)cc2F)COC1 84345837 573864501 /nfs/dbraw/zinc/86/45/01/573864501.db2.gz UNKZWFLCDBCWKL-UHFFFAOYSA-N 0 1 185.173 1.149 40 0 ADABMN NC1(c2cc(F)cc(F)c2)COC1 84345834 573864522 /nfs/dbraw/zinc/86/45/22/573864522.db2.gz MHQMBGTYBFDBAH-UHFFFAOYSA-N 0 1 185.173 1.149 40 0 ADABMN Cc1ccc(CNc2nn[nH]n2)cc1 7602381 1423616671 /nfs/dbraw/zinc/61/66/71/1423616671.db2.gz ZDYMLPFCDQFTSP-UHFFFAOYSA-N 0 1 189.222 1.120 40 0 ADABMN COC(=O)c1cnc2[nH]c(C)ccc1-2 95845522 1169130249 /nfs/dbraw/zinc/13/02/49/1169130249.db2.gz MRLZCTRCSGUOMR-UHFFFAOYSA-N 0 1 190.202 1.658 40 0 ADABMN C[C@@H]1C[NH+]=C(c2ccc([O-])cc2)N1 100025284 1169133175 /nfs/dbraw/zinc/13/31/75/1169133175.db2.gz PMBQYJGSKZZJKC-SSDOTTSWSA-N 0 1 176.219 1.131 40 0 ADABMN Cn1cc(-c2cc(N)ccn2)cn1 122737464 1169163194 /nfs/dbraw/zinc/16/31/94/1169163194.db2.gz LJOUPBQFDPUZJT-UHFFFAOYSA-N 0 1 174.207 1.064 40 0 ADABMN Cc1nc[nH]c1-c1ccncn1 196489329 673972598 /nfs/dbraw/zinc/97/25/98/673972598.db2.gz NKVAOCWBMZMVDP-UHFFFAOYSA-N 0 1 160.180 1.175 40 0 ADABMN CC1(C)C(=O)C2CCN1CC2 149924939 1169253278 /nfs/dbraw/zinc/25/32/78/1169253278.db2.gz SPEQMFXWAHTACU-UHFFFAOYSA-N 0 1 153.225 1.060 40 0 ADABMN CCN(CC)P(C)C 168500913 1169289240 /nfs/dbraw/zinc/28/92/40/1169289240.db2.gz HWSDJCTYOVVIPO-UHFFFAOYSA-N 0 1 133.175 1.985 40 0 ADABMN FC(F)(F)c1[nH]nc2cnccc12 169154980 1169293330 /nfs/dbraw/zinc/29/33/30/1169293330.db2.gz NWNYLUYEEDNUAY-UHFFFAOYSA-N 0 1 187.124 1.977 40 0 ADABMN NCc1nccc(OC(F)F)c1F 1504244699 1170609144 /nfs/dbraw/zinc/60/91/44/1170609144.db2.gz BOFOOGHZRIDKOP-UHFFFAOYSA-N 0 1 192.140 1.281 40 0 ADABMN c1ccc(CO[C@@H]2CNCCO2)cc1 39642269 571935559 /nfs/dbraw/zinc/93/55/59/571935559.db2.gz HGWZKONRQXYNTM-LLVKDONJSA-N 0 1 193.246 1.149 40 0 ADABMN O=c1[nH][nH]c2c1SCCC2 34288424 572070599 /nfs/dbraw/zinc/07/05/99/572070599.db2.gz SNBWDVNDGVABAL-UHFFFAOYSA-N 0 1 156.210 1.154 40 0 ADABMN CCc1nccc(N)c1Cl 36437753 572209712 /nfs/dbraw/zinc/20/97/12/572209712.db2.gz RZLBORQXOMFDMI-UHFFFAOYSA-N 0 1 156.616 1.880 40 0 ADABMN C[C@@H]1CCc2nc[nH]c2C1 18563040 572617155 /nfs/dbraw/zinc/61/71/55/572617155.db2.gz PWZQQGFNXZFVEZ-ZCFIWIBFSA-N 0 1 136.198 1.535 40 0 ADABMN C[C@H]1CCc2nc[nH]c2C1 18563042 572618447 /nfs/dbraw/zinc/61/84/47/572618447.db2.gz PWZQQGFNXZFVEZ-LURJTMIESA-N 0 1 136.198 1.535 40 0 ADABMN C[N@H+]1CCC[C@@H]1COc1ccccn1 21555 572765952 /nfs/dbraw/zinc/76/59/52/572765952.db2.gz FVYOREQUPSCRIR-SNVBAGLBSA-N 0 1 192.262 1.555 40 0 ADABMN Cn1[nH]c(C2CC2)cc1=O 114159619 573059752 /nfs/dbraw/zinc/05/97/52/573059752.db2.gz SOVRIDFTTLSXMX-UHFFFAOYSA-N 0 1 138.170 1.003 40 0 ADABMN COC(=O)c1c(C)ccc2cn[nH]c12 238321223 573226454 /nfs/dbraw/zinc/22/64/54/573226454.db2.gz UTYONCHEEAOXOG-UHFFFAOYSA-N 0 1 190.202 1.658 40 0 ADABMN CC(C)c1ncn(C)c1N 104847386 573228226 /nfs/dbraw/zinc/22/82/26/573228226.db2.gz ATVLZDVQDWQOGA-UHFFFAOYSA-N 0 1 139.202 1.126 40 0 ADABMN CC[C@@H]1CNCC1(F)F 211684040 573362861 /nfs/dbraw/zinc/36/28/61/573362861.db2.gz DBQLMQZOPIULKK-RXMQYKEDSA-N 0 1 135.157 1.251 40 0 ADABMN Oc1cnc(Br)c(F)c1 95628547 573548310 /nfs/dbraw/zinc/54/83/10/573548310.db2.gz GPCPOKXGHTXADA-UHFFFAOYSA-N 0 1 191.987 1.689 40 0 in-vitro ADABMN Cc1cc2[nH]ncc2cc1CO 238493808 573716873 /nfs/dbraw/zinc/71/68/73/573716873.db2.gz BEXSDSGNPLJFOJ-UHFFFAOYSA-N 0 1 162.192 1.364 40 0 ADABMN NC1(c2ccc(F)c(F)c2)COC1 84345842 573868382 /nfs/dbraw/zinc/86/83/82/573868382.db2.gz GEJFMNSYHKGGAY-UHFFFAOYSA-N 0 1 185.173 1.149 40 0 ADABMN Cc1nc(C(C)(C)C)[nH]c(=O)c1F 85005220 573949501 /nfs/dbraw/zinc/94/95/01/573949501.db2.gz VOEFDOMIMXOLRR-UHFFFAOYSA-N 0 1 184.214 1.515 40 0 ADABMN OC1=CC(=S)N[C@@H]2CCCC[C@@H]12 104238703 486918203 /nfs/dbraw/zinc/91/82/03/486918203.db2.gz VAPCKLBUNPZZAQ-RNFRBKRXSA-N 0 1 183.276 1.918 40 0 ADABMN OC1=CC(=S)N[C@H]2CCCC[C@@H]12 104238708 486918249 /nfs/dbraw/zinc/91/82/49/486918249.db2.gz VAPCKLBUNPZZAQ-RQJHMYQMSA-N 0 1 183.276 1.918 40 0 ADABMN OC1=CC(=S)N[C@@H]2CCCC[C@H]12 104238714 486918347 /nfs/dbraw/zinc/91/83/47/486918347.db2.gz VAPCKLBUNPZZAQ-NKWVEPMBSA-N 0 1 183.276 1.918 40 0 ADABMN OC1=CC(=S)N[C@H]2CCCC[C@H]12 104238717 486918358 /nfs/dbraw/zinc/91/83/58/486918358.db2.gz VAPCKLBUNPZZAQ-BQBZGAKWSA-N 0 1 183.276 1.918 40 0 ADABMN c1ncc([C@@H]2CCCO2)[nH]1 198898682 487014300 /nfs/dbraw/zinc/01/43/00/487014300.db2.gz RQSBQQCLISDHJJ-ZETCQYMHSA-N 0 1 138.170 1.261 40 0 ADABMN c1ncc([C@H]2CCCO2)[nH]1 198898694 487014677 /nfs/dbraw/zinc/01/46/77/487014677.db2.gz RQSBQQCLISDHJJ-SSDOTTSWSA-N 0 1 138.170 1.261 40 0 ADABMN C[N@H+]1CCC[C@@H]1COc1nccs1 80135160 697626379 /nfs/dbraw/zinc/62/63/79/697626379.db2.gz RKDLHJFSQBIIOP-MRVPVSSYSA-N 0 1 198.291 1.616 40 0 ADABMN C[N@H+]1CCC[C@H]1COc1nccs1 80135162 697626646 /nfs/dbraw/zinc/62/66/46/697626646.db2.gz RKDLHJFSQBIIOP-QMMMGPOBSA-N 0 1 198.291 1.616 40 0 ADABMN Cc1n[nH]c(C2CC(C)C2)c1N 242728141 697709787 /nfs/dbraw/zinc/70/97/87/697709787.db2.gz YUZYVZUSXFTDLV-UHFFFAOYSA-N 0 1 165.240 1.814 40 0 ADABMN Cc1cncc(Nc2ccncc2)n1 952993263 698189602 /nfs/dbraw/zinc/18/96/02/698189602.db2.gz JWBIYTYOCPMMRU-UHFFFAOYSA-N 0 1 186.218 1.346 40 0 ADABMN NCC(=O)Cc1cc(F)cc(F)c1 83324614 325608484 /nfs/dbraw/zinc/60/84/84/325608484.db2.gz XEAMHUPZZQTWHV-UHFFFAOYSA-N 0 1 185.173 1.035 40 0 ADABMN CN1CCN(c2ccc(O)cc2)CC1 13470072 132182834 /nfs/dbraw/zinc/18/28/34/132182834.db2.gz RWDJMTACZOUIAI-UHFFFAOYSA-N 0 1 192.262 1.144 40 0 ADABMN CN1CCN(c2ccc(F)cc2)CC1 13470069 132182931 /nfs/dbraw/zinc/18/29/31/132182931.db2.gz JIPGOGCZDXFCEG-UHFFFAOYSA-N 0 1 194.253 1.578 40 0 ADABMN Cc1nc2cccc3c2n1CCN3 1670977 342956368 /nfs/dbraw/zinc/95/63/68/342956368.db2.gz GRSYYPBLZLNCSF-UHFFFAOYSA-N 0 1 173.219 1.770 40 0 ADABMN CCCCCn1[nH]c(C)cc1=O 4902725 342996918 /nfs/dbraw/zinc/99/69/18/342996918.db2.gz JIPIHOBXIYUAGQ-UHFFFAOYSA-N 0 1 168.240 1.785 40 0 ADABMN Cc1cc(C)c2n[nH]nc2c1 5285849 343000727 /nfs/dbraw/zinc/00/07/27/343000727.db2.gz CWZTZNQOPPLKOK-UHFFFAOYSA-N 0 1 147.181 1.575 40 0 ADABMN Cc1[nH]nc2c1NC(=O)OC(C)(C)C2 5462689 343003476 /nfs/dbraw/zinc/00/34/76/343003476.db2.gz WDDQQKDROQENFZ-UHFFFAOYSA-N 0 1 195.222 1.601 40 0 ADABMN Cc1ccc(C2=[NH+]CCN2)c([O-])c1 5542540 343004770 /nfs/dbraw/zinc/00/47/70/343004770.db2.gz IPTLEKLLKMBGOZ-UHFFFAOYSA-N 0 1 176.219 1.050 40 0 ADABMN CN1CC[C@H]2CC(=O)N[C@]1(C)C2(C)C 5552277 343005193 /nfs/dbraw/zinc/00/51/93/343005193.db2.gz HRQAOXGXWYGLOV-KWQFWETISA-N 0 1 196.294 1.200 40 0 ADABMN CN1CCc2cc(CO)sc2C1 6857767 343016775 /nfs/dbraw/zinc/01/67/75/343016775.db2.gz AUIZKMHBZLHDHB-UHFFFAOYSA-N 0 1 183.276 1.228 40 0 ADABMN CC[C@H]1C(=O)OC[C@H]1Cc1cnc[nH]1 13212707 343033799 /nfs/dbraw/zinc/03/37/99/343033799.db2.gz QVRFSYRSSMDRPS-VXNVDRBHSA-N 0 1 194.234 1.151 40 0 ADABMN C[C@H]1C[NH+]=C(c2ccccc2[O-])N1 16123865 343043290 /nfs/dbraw/zinc/04/32/90/343043290.db2.gz GVCUBEORPVNMAS-ZETCQYMHSA-N 0 1 176.219 1.131 40 0 ADABMN Cc1ccoc1-c1cc(N)[nH]n1 19504409 343056689 /nfs/dbraw/zinc/05/66/89/343056689.db2.gz MOFFPDLCLRRCIN-UHFFFAOYSA-N 0 1 163.180 1.560 40 0 ADABMN CC[C@H](C)N1CCC(=O)CC1 19488757 343056728 /nfs/dbraw/zinc/05/67/28/343056728.db2.gz XYIMUBJXPVXFMF-QMMMGPOBSA-N 0 1 155.241 1.450 40 0 ADABMN CCCN(CCC)CC(=O)OC 20360945 343071975 /nfs/dbraw/zinc/07/19/75/343071975.db2.gz UZXHUSJLJJRUAG-UHFFFAOYSA-N 0 1 173.256 1.281 40 0 ADABMN CCCN(CCC)CC(=O)OCC 20360944 343072014 /nfs/dbraw/zinc/07/20/14/343072014.db2.gz IBXYVYNIABWHQV-UHFFFAOYSA-N 0 1 187.283 1.672 40 0 ADABMN CC[C@H](C(=O)OC)N1CCCC1 22123161 343079157 /nfs/dbraw/zinc/07/91/57/343079157.db2.gz CTMBTXLXNVKFDU-MRVPVSSYSA-N 0 1 171.240 1.034 40 0 ADABMN Cc1nc2ccc(CO)cc2[nH]1 26441249 343088053 /nfs/dbraw/zinc/08/80/53/343088053.db2.gz ZUBHEDOIBQETHF-UHFFFAOYSA-N 0 1 162.192 1.364 40 0 ADABMN CC(C)[N@@H+](CC(=O)[O-])Cc1ccco1 32009469 343097166 /nfs/dbraw/zinc/09/71/66/343097166.db2.gz AGLWZPPDSJKXHP-UHFFFAOYSA-N 0 1 197.234 1.575 40 0 ADABMN CN1CCC[C@H]1c1cnccn1 34111782 343110853 /nfs/dbraw/zinc/11/08/53/343110853.db2.gz ADPINJKHIAKNBO-VIFPVBQESA-N 0 1 163.224 1.243 40 0 ADABMN Cc1ccc2c(=O)cc(O)[nH]c2c1C 34264087 343114944 /nfs/dbraw/zinc/11/49/44/343114944.db2.gz TVAYPCZDZPZKFR-UHFFFAOYSA-N 0 1 189.214 1.851 40 0 in-vitro ADABMN CC[C@@](C)(C(=O)[O-])[N@H+]1CCC[C@H](C)C1 35655744 343135972 /nfs/dbraw/zinc/13/59/72/343135972.db2.gz DVYRZNNFXXXUHK-ONGXEEELSA-N 0 1 199.294 1.972 40 0 ADABMN Cc1cc(N(C)C)ncc1N 36250891 343142866 /nfs/dbraw/zinc/14/28/66/343142866.db2.gz CLKUJNKEPAYPRA-UHFFFAOYSA-N 0 1 151.213 1.038 40 0 ADABMN Cc1[nH+]ccc(C(=O)[O-])c1C 39066151 343195841 /nfs/dbraw/zinc/19/58/41/343195841.db2.gz XTZMOGFYBBVBFC-UHFFFAOYSA-N 0 1 151.165 1.397 40 0 in-vitro ADABMN Cc1nc2[nH]cnc2c(=S)[nH]1 43314082 343250859 /nfs/dbraw/zinc/25/08/59/343250859.db2.gz YWQVHMHIKOYWHQ-UHFFFAOYSA-N 0 1 166.209 1.324 40 0 ADABMN Cc1ccnc(NC[C@@H]2CCCO2)c1 43561433 343255805 /nfs/dbraw/zinc/25/58/05/343255805.db2.gz KTRBNEPFEKGFGI-JTQLQIEISA-N 0 1 192.262 1.981 40 0 ADABMN CCn1cc(-c2[nH]ncc2C=O)cn1 44495817 343267275 /nfs/dbraw/zinc/26/72/75/343267275.db2.gz IQEMSHZQRHFBHG-UHFFFAOYSA-N 0 1 190.206 1.106 40 0 ADABMN CC[C@@H](N)C(=O)c1cccs1 55065433 343333597 /nfs/dbraw/zinc/33/35/97/343333597.db2.gz KPEVEAJGOMEQIN-ZCFIWIBFSA-N 0 1 169.249 1.668 40 0 ADABMN CC[C@H](N)C(=O)c1cccs1 55065431 343333896 /nfs/dbraw/zinc/33/38/96/343333896.db2.gz KPEVEAJGOMEQIN-LURJTMIESA-N 0 1 169.249 1.668 40 0 ADABMN Cc1ccc(C(=O)[C@H](C)N)cc1C 58327323 343339483 /nfs/dbraw/zinc/33/94/83/343339483.db2.gz XBZGQMVLGRTUGM-VIFPVBQESA-N 0 1 177.247 1.833 40 0 ADABMN CCCCCC[C@](C)(N)C(=O)OC 57824759 343338296 /nfs/dbraw/zinc/33/82/96/343338296.db2.gz YOISMMZMXRZXGY-JTQLQIEISA-N 0 1 187.283 1.847 40 0 ADABMN CC(C)NCc1nccnc1Cl 72194579 343560673 /nfs/dbraw/zinc/56/06/73/343560673.db2.gz WVDSCXHIHNUVCJ-UHFFFAOYSA-N 0 1 185.658 1.628 40 0 ADABMN Cc1cc(NC2CC2)ncc1CCO 72223825 343566186 /nfs/dbraw/zinc/56/61/86/343566186.db2.gz IDFRRXBBDVXTOF-UHFFFAOYSA-N 0 1 192.262 1.499 40 0 ADABMN C[C@H](c1ccccn1)[N@H+](C)CC(=O)[O-] 74246583 343571643 /nfs/dbraw/zinc/57/16/43/343571643.db2.gz PSABBLIBEQOPIT-MRVPVSSYSA-N 0 1 194.234 1.159 40 0 ADABMN C[C@H](c1ccccn1)[N@@H+](C)CC(=O)[O-] 74246583 343571644 /nfs/dbraw/zinc/57/16/44/343571644.db2.gz PSABBLIBEQOPIT-MRVPVSSYSA-N 0 1 194.234 1.159 40 0 ADABMN Cc1c[nH]c2nc(C=O)cc-2c1 95698478 343685459 /nfs/dbraw/zinc/68/54/59/343685459.db2.gz YQWGCMAPYRJBBW-UHFFFAOYSA-N 0 1 160.176 1.684 40 0 ADABMN Cc1ccnc2[nH]c(C=O)cc12 95698476 343685486 /nfs/dbraw/zinc/68/54/86/343685486.db2.gz NLOIIXTUHVXBIR-UHFFFAOYSA-N 0 1 160.176 1.684 40 0 ADABMN C[C@H](N)c1ncc(C(F)(F)F)cn1 95642674 343685489 /nfs/dbraw/zinc/68/54/89/343685489.db2.gz WSMHQFGEMUSHBN-BYPYZUCNSA-N 0 1 191.156 1.515 40 0 ADABMN C(CCC[C@H]1CO1)CC[C@H]1CN1 169804310 166045994 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169288845 /nfs/dbraw/zinc/28/88/45/169288845.db2.gz JWYMSZPSIYOAJA-UHFFFAOYSA-N 0 1 188.186 1.515 40 0 ADABMN Nc1cc2[nH]ncc2cc1F 89197048 169288943 /nfs/dbraw/zinc/28/89/43/169288943.db2.gz DGECTWQQSPPPRB-UHFFFAOYSA-N 0 1 151.144 1.284 40 0 in-vitro ADABMN Nc1ccc2ccc[nH+]c2c1[O-] 26506503 169294393 /nfs/dbraw/zinc/29/43/93/169294393.db2.gz VAKRMUBGTNPWBV-UHFFFAOYSA-N 0 1 160.176 1.523 40 0 ADABMN Nc1ccc2c(c1)nc1n2CCC1 40166201 169294711 /nfs/dbraw/zinc/29/47/11/169294711.db2.gz ONXVHKXADDPGSJ-UHFFFAOYSA-N 0 1 173.219 1.565 40 0 ADABMN Nc1ccc2c(c1)nc1n2CCCC1 39239278 169295160 /nfs/dbraw/zinc/29/51/60/169295160.db2.gz ZLAFVSXXGDPVKG-UHFFFAOYSA-N 0 1 187.246 1.955 40 0 in-vitro ADABMN Nc1n[nH]c(Oc2ccccc2)n1 38523249 169303264 /nfs/dbraw/zinc/30/32/64/169303264.db2.gz CVOAASWMHVDLKG-UHFFFAOYSA-N 0 1 176.179 1.179 40 0 ADABMN Nc1n[nH]c2cnc(Cl)cc12 34538806 169303418 /nfs/dbraw/zinc/30/34/18/169303418.db2.gz YTVCEQKHPBTCQI-UHFFFAOYSA-N 0 1 168.587 1.194 40 0 ADABMN Nc1n[nH]c(NCc2cccs2)n1 95629539 169303491 /nfs/dbraw/zinc/30/34/91/169303491.db2.gz OWOUVIPEIMLSLK-UHFFFAOYSA-N 0 1 195.251 1.061 40 0 ADABMN Nc1n[nH]c2cc(Cl)ncc12 89220091 169303623 /nfs/dbraw/zinc/30/36/23/169303623.db2.gz ZGCFHYKQHHBJJZ-UHFFFAOYSA-N 0 1 168.587 1.194 40 0 ADABMN Nc1n[nH]c2cncc(Cl)c12 35635917 169303867 /nfs/dbraw/zinc/30/38/67/169303867.db2.gz SIZQFRGNEMYYSN-UHFFFAOYSA-N 0 1 168.587 1.194 40 0 ADABMN Nc1[nH]nc2ncc(Cl)cc12 51951697 169303956 /nfs/dbraw/zinc/30/39/56/169303956.db2.gz WOTJLFCDHRGDBB-UHFFFAOYSA-N 0 1 168.587 1.194 40 0 ADABMN Nc1nc(Nc2ccccc2F)n[nH]1 72416785 169305651 /nfs/dbraw/zinc/30/56/51/169305651.db2.gz VNZFABVPMMWKDK-UHFFFAOYSA-N 0 1 193.185 1.270 40 0 ADABMN Nc1nc(Nc2ccc(F)cc2)n[nH]1 72416780 169305992 /nfs/dbraw/zinc/30/59/92/169305992.db2.gz WLFOLHRSQDQXED-UHFFFAOYSA-N 0 1 193.185 1.270 40 0 ADABMN Nc1nc(C(F)F)c(Cl)c(=O)[nH]1 257198234 169306142 /nfs/dbraw/zinc/30/61/42/169306142.db2.gz WVVIEJPOYXCQCX-UHFFFAOYSA-N 0 1 195.556 1.355 40 0 ADABMN 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53944157 343316903 /nfs/dbraw/zinc/31/69/03/343316903.db2.gz ZMPCXGHYAUUJMF-UHFFFAOYSA-N 0 1 180.236 1.030 40 0 ADABMN CCC(CC)C(=O)N1CCNC[C@@H]1C 54369793 343322182 /nfs/dbraw/zinc/32/21/82/343322182.db2.gz AWQKLHICEUXAQG-VIFPVBQESA-N 0 1 198.310 1.243 40 0 ADABMN CCC(CC)C(=O)N1CCNC[C@H]1C 54369795 343322196 /nfs/dbraw/zinc/32/21/96/343322196.db2.gz AWQKLHICEUXAQG-SECBINFHSA-N 0 1 198.310 1.243 40 0 ADABMN C[C@H]1CNCCN1C(=O)CC(C)(C)C 54370495 343322227 /nfs/dbraw/zinc/32/22/27/343322227.db2.gz UNHOPWPCJIMEQB-VIFPVBQESA-N 0 1 198.310 1.243 40 0 ADABMN CCC(C)(C)C(=O)N1CCNC[C@H]1C 54403869 343323281 /nfs/dbraw/zinc/32/32/81/343323281.db2.gz UBUPVSPVPVLWHK-SECBINFHSA-N 0 1 198.310 1.243 40 0 ADABMN CCC(C)(C)C(=O)N1CCNC[C@@H]1C 54403868 343323455 /nfs/dbraw/zinc/32/34/55/343323455.db2.gz UBUPVSPVPVLWHK-VIFPVBQESA-N 0 1 198.310 1.243 40 0 ADABMN CCn1ncnc1[C@H]1CCCCN1 54498976 343325328 /nfs/dbraw/zinc/32/53/28/343325328.db2.gz JWNAUBRDDQJNHW-MRVPVSSYSA-N 0 1 180.255 1.113 40 0 ADABMN 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