smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Cl)ncc1S(=O)(=O)[N-]c1ccc([O-])c(C#N)c1 ZINC001192357929 797372753 /nfs/dbraw/zinc/37/27/53/797372753.db2.gz RTSYXUFZRJGHIK-UHFFFAOYSA-N -2 3 323.761 2.422 20 30 DEEDHL O=C(C=Cc1nc(-c2nnn[n-]2)cs1)c1cc(F)ccc1[O-] ZINC001609519735 1077872576 /nfs/dbraw/zinc/87/25/76/1077872576.db2.gz JZYWECREAHKSJD-ARJAWSKDSA-N -2 3 317.305 2.064 20 30 DEEDHL O=C(C=Cc1nc(-c2nn[n-]n2)cs1)c1cc(F)ccc1[O-] ZINC001609519735 1077872580 /nfs/dbraw/zinc/87/25/80/1077872580.db2.gz JZYWECREAHKSJD-ARJAWSKDSA-N -2 3 317.305 2.064 20 30 DEEDHL C=CC[C@@H]1CCCC[C@H]1[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000656716177 425170645 /nfs/dbraw/zinc/17/06/45/425170645.db2.gz FIJGSAKQGGJFFT-ZYHUDNBSSA-N -2 3 313.375 2.391 20 30 DEEDHL C=CCCCS(=O)(=O)[N-]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000583729476 337323424 /nfs/dbraw/zinc/32/34/24/337323424.db2.gz XQKUMIYUTKWFBI-UHFFFAOYSA-N -2 3 314.319 2.001 20 30 DEEDHL N#Cc1cc([O-])ccc1[N-]S(=O)(=O)c1cccnc1Cl ZINC001184878513 796146414 /nfs/dbraw/zinc/14/64/14/796146414.db2.gz OJWGWGXVBMBNOM-UHFFFAOYSA-N -2 3 309.734 2.113 20 30 DEEDHL N#Cc1cc([O-])ccc1[N-]S(=O)(=O)Cc1cccc(F)c1F ZINC001189455908 796833745 /nfs/dbraw/zinc/83/37/45/796833745.db2.gz NUDBODRGRFJQIC-UHFFFAOYSA-N -2 3 324.308 2.484 20 30 DEEDHL C=CCn1c(S[C@@H](C(=O)[O-])c2ccccc2C)n[n-]c1=O ZINC001588905454 984536944 /nfs/dbraw/zinc/53/69/44/984536944.db2.gz WOHRGIWUKVMWHK-LLVKDONJSA-N -2 3 305.359 2.396 20 30 DEEDHL Cc1coc(CC(=O)[O-])c1C(=O)N([O-])Cc1ccc(F)cc1 ZINC001607919335 1077560127 /nfs/dbraw/zinc/56/01/27/1077560127.db2.gz PYJXBXAHRPLLPK-UHFFFAOYSA-N -2 3 307.277 2.386 20 30 DEEDHL CC(=NNc1ccccc1C(=O)[O-])c1cccc(-c2nn[n-]n2)c1 ZINC001609061342 1077752440 /nfs/dbraw/zinc/75/24/40/1077752440.db2.gz YBFIBGSUZQSQNF-UHFFFAOYSA-N -2 3 322.328 2.401 20 30 DEEDHL O=C([O-])c1cccc(C=CC(=O)c2ccc(-c3nnn[n-]3)cc2)c1 ZINC001609572602 1077877013 /nfs/dbraw/zinc/87/70/13/1077877013.db2.gz FIJVXHNECMIWAE-WTKPLQERSA-N -2 3 320.308 2.461 20 30 DEEDHL O=C([O-])c1cccc(C=CC(=O)c2ccc(-c3nn[n-]n3)cc2)c1 ZINC001609572602 1077877017 /nfs/dbraw/zinc/87/70/17/1077877017.db2.gz FIJVXHNECMIWAE-WTKPLQERSA-N -2 3 320.308 2.461 20 30 DEEDHL O=C([O-])c1cccc(C=CC(=O)c2ccc(-c3nnn[n-]3)cc2)c1 ZINC001609572601 1077877423 /nfs/dbraw/zinc/87/74/23/1077877423.db2.gz FIJVXHNECMIWAE-RUDMXATFSA-N -2 3 320.308 2.461 20 30 DEEDHL O=C([O-])c1cccc(C=CC(=O)c2ccc(-c3nn[n-]n3)cc2)c1 ZINC001609572601 1077877424 /nfs/dbraw/zinc/87/74/24/1077877424.db2.gz FIJVXHNECMIWAE-RUDMXATFSA-N -2 3 320.308 2.461 20 30 DEEDHL C=CC(C)(C)CC[N-]S(=O)(=O)c1cc(C)c(C(=O)[O-])o1 ZINC000629332478 367166416 /nfs/dbraw/zinc/16/64/16/367166416.db2.gz HYSITMVZAFSELY-UHFFFAOYSA-N -2 3 301.364 2.167 20 30 DEEDHL C=CC(C)(C)C[N-]S(=O)(=O)c1cc(C)cc(C(=O)[O-])c1F ZINC000414338709 404583165 /nfs/dbraw/zinc/58/31/65/404583165.db2.gz RVLQCHYWYSVAPU-UHFFFAOYSA-N -2 3 315.366 2.323 20 30 DEEDHL C=CCn1c(=O)[n-]nc1SCc1cc([O-])ccc1[N+](=O)[O-] ZINC000436477148 405086336 /nfs/dbraw/zinc/08/63/36/405086336.db2.gz WJDGQJLVGJDLLV-UHFFFAOYSA-N -2 3 308.319 2.076 20 30 DEEDHL COc1cc(C(=O)/C=C/c2ccc(C(=O)[O-])[nH]2)c(OC)cc1[O-] ZINC000831861365 601952464 /nfs/dbraw/zinc/95/24/64/601952464.db2.gz WYIAJKBALLXRDK-GQCTYLIASA-N -2 3 317.297 2.332 20 30 DEEDHL N#Cc1cc([O-])ccc1[N-]S(=O)(=O)Cc1cc(F)ccc1F ZINC001189690056 796869321 /nfs/dbraw/zinc/86/93/21/796869321.db2.gz IKDHUVDNCNZVHM-UHFFFAOYSA-N -2 3 324.308 2.484 20 30 DEEDHL COc1ccc(F)c(S(=O)(=O)[N-]c2ccc([O-])cc2C#N)c1 ZINC001196762603 798100001 /nfs/dbraw/zinc/10/00/01/798100001.db2.gz BFAXEQHIDCAQKI-UHFFFAOYSA-N -2 3 322.317 2.212 20 30 DEEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(F)c2F)cc1 ZINC001258109180 1143972229 /nfs/dbraw/zinc/97/22/29/1143972229.db2.gz BXHKPZVBJKRVQI-UHFFFAOYSA-N -2 3 310.281 2.343 20 30 DEEDHL CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)cc1 ZINC001259177370 1144072251 /nfs/dbraw/zinc/07/22/51/1144072251.db2.gz UAWWACQHBWZESH-UHFFFAOYSA-N -2 3 316.338 2.267 20 30 DEEDHL C=C(C)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)s1)C(=O)[O-] ZINC000630438517 367651503 /nfs/dbraw/zinc/65/15/03/367651503.db2.gz ZIVXYMRIKMEUFG-ZETCQYMHSA-N -2 3 309.796 2.099 20 30 DEEDHL N#Cc1cc(F)c(C(=O)[N-]c2n[n-]c(C(F)(F)F)n2)c(F)c1 ZINC000125444638 402233100 /nfs/dbraw/zinc/23/31/00/402233100.db2.gz XNCJBUYZDKRPSC-UHFFFAOYSA-N -2 3 317.177 2.226 20 30 DEEDHL C=CCC(C)(C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000336817815 527018935 /nfs/dbraw/zinc/01/89/35/527018935.db2.gz RYQJHARXWHWQPM-UHFFFAOYSA-N -2 3 303.405 2.327 20 30 DEEDHL C=CCC[C@H](NC(=O)CCCc1ccc([O-])c(F)c1)C(=O)[O-] ZINC000909712065 645177126 /nfs/dbraw/zinc/17/71/26/645177126.db2.gz GNUAGXRTZQRBEJ-ZDUSSCGKSA-N -2 3 309.337 2.390 20 30 DEEDHL C[C@H](OCCP(=O)([O-])[O-])C(F)(F)C(F)(F)C(F)(F)F ZINC001224606282 781329538 /nfs/dbraw/zinc/32/95/38/781329538.db2.gz NRTPTCYSMQFULU-BYPYZUCNSA-N -2 3 322.113 2.402 20 30 DEEDHL N#Cc1cc([N-]S(=O)(=O)c2ccc(Cl)nc2)ccc1[O-] ZINC001185686823 796304100 /nfs/dbraw/zinc/30/41/00/796304100.db2.gz FUYJBRLJALAPJF-UHFFFAOYSA-N -2 3 309.734 2.113 20 30 DEEDHL N#Cc1ccc2[n-]c(C(=O)Nc3ccc(F)c([O-])c3)cc(=O)c2c1 ZINC001154556363 797561332 /nfs/dbraw/zinc/56/13/32/797561332.db2.gz PWPSBOKKUVBNAK-UHFFFAOYSA-N -2 3 323.283 2.497 20 30 DEEDHL CC(=O)Nc1ccc([O-])c(NC(=O)c2cccc(C#N)c2[O-])c1 ZINC001193652306 797603731 /nfs/dbraw/zinc/60/37/31/797603731.db2.gz CZDXMLJKBSCKSV-UHFFFAOYSA-N -2 3 311.297 2.180 20 30 DEEDHL C#CC[C@H]([N-]C(=O)C(F)(F)c1ccc(Cl)cc1)C(=O)[O-] ZINC001588398188 983411336 /nfs/dbraw/zinc/41/13/36/983411336.db2.gz FLGIGWPKDQSMDT-JTQLQIEISA-N -2 3 301.676 2.025 20 30 DEEDHL C=CCC(C)(C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(C)o1 ZINC001588736077 984022603 /nfs/dbraw/zinc/02/26/03/984022603.db2.gz DEHFAPFUZYOEBD-UHFFFAOYSA-N -2 3 301.364 2.167 20 30 DEEDHL C#CC(C#C)Oc1cc([O-])cc2oc3c([O-])cccc3c(=O)c12 ZINC001234743776 1084203539 /nfs/dbraw/zinc/20/35/39/1084203539.db2.gz PWJDYUTXOGVQAR-UHFFFAOYSA-N -2 3 306.273 2.371 20 30 DEEDHL N#Cc1cc([O-])ccc1[N-]S(=O)(=O)Cc1ccc(F)cc1 ZINC001259253491 1144079991 /nfs/dbraw/zinc/07/99/91/1144079991.db2.gz XWJBVCJMSVGBRJ-UHFFFAOYSA-N -2 3 306.318 2.345 20 30 DEEDHL COc1cc([O-])cc([N-]S(=O)(=O)c2ccc(C#N)s2)c1 ZINC000435475482 404984386 /nfs/dbraw/zinc/98/43/86/404984386.db2.gz UNCLNJVEDKHNCM-UHFFFAOYSA-N -2 3 310.356 2.135 20 30 DEEDHL O=c1[n-][n-]c(=O)n1N=Cc1cc(Br)c(Cl)s1 ZINC000814234544 646866070 /nfs/dbraw/zinc/86/60/70/646866070.db2.gz ZXNKTTKQQDNGRJ-UHFFFAOYSA-N -2 3 323.559 2.049 20 30 DEEDHL Cc1cc(=O)[n-]c(NN=Cc2cccc(Br)c2[O-])n1 ZINC000915931347 647819621 /nfs/dbraw/zinc/81/96/21/647819621.db2.gz BNLLWOARGLKCPA-UHFFFAOYSA-N -2 3 323.150 2.405 20 30 DEEDHL C=C(C)C[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1Cl)C(=O)[O-] ZINC000864453401 686725119 /nfs/dbraw/zinc/72/51/19/686725119.db2.gz ZOYKMYXKSNRYBW-SNVBAGLBSA-N -2 3 321.757 2.177 20 30 DEEDHL N#Cc1ccnnc1NC(=O)c1c([O-])cc2ccccc2c1[O-] ZINC001154023269 797445030 /nfs/dbraw/zinc/44/50/30/797445030.db2.gz RMVLGPMSHLRGMG-UHFFFAOYSA-N -2 3 306.281 2.165 20 30 DEEDHL CC(C)(C)[C@@H](C(=O)[O-])c1ccc([N-]S(=O)(=O)CC#N)cc1 ZINC001192982157 797478600 /nfs/dbraw/zinc/47/86/00/797478600.db2.gz GSJSREGPEWEFND-GFCCVEGCSA-N -2 3 310.375 2.166 20 30 DEEDHL N#Cc1c(F)ccc(F)c1[N-]S(=O)(=O)c1ccc([O-])cc1 ZINC001195810455 797967787 /nfs/dbraw/zinc/96/77/87/797967787.db2.gz FLPSKQYEQQRGRP-UHFFFAOYSA-N -2 3 310.281 2.343 20 30 DEEDHL COc1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2C#N)c(C)c1 ZINC001198943990 798423507 /nfs/dbraw/zinc/42/35/07/798423507.db2.gz XANXTIFHEVDKJP-UHFFFAOYSA-N -2 3 318.354 2.382 20 30 DEEDHL C=CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001588681012 983837796 /nfs/dbraw/zinc/83/77/96/983837796.db2.gz LCOJFTMEZBXGCA-UHFFFAOYSA-N -2 3 321.757 2.420 20 30 DEEDHL N#Cc1ccc(C(=O)Nc2ccc(-n3ccc(=O)[n-]3)cc2)cc1[O-] ZINC001454282197 1057470787 /nfs/dbraw/zinc/47/07/87/1057470787.db2.gz VUBMVYONHSEXFG-UHFFFAOYSA-N -2 3 320.308 2.407 20 30 DEEDHL N#Cc1ccc(C(=O)[O-])nc1C=Cc1ccccc1-c1nnn[n-]1 ZINC001592691315 1076953288 /nfs/dbraw/zinc/95/32/88/1076953288.db2.gz OMKFTJKKEVAWET-ALCCZGGFSA-N -2 3 318.296 2.002 20 30 DEEDHL N#Cc1ccc(C(=O)[O-])nc1C=Cc1ccccc1-c1nn[n-]n1 ZINC001592691315 1076953294 /nfs/dbraw/zinc/95/32/94/1076953294.db2.gz OMKFTJKKEVAWET-ALCCZGGFSA-N -2 3 318.296 2.002 20 30 DEEDHL Cc1ncc(CO)c(C=Nc2cc(F)cc(C(=O)[O-])c2F)c1[O-] ZINC001600737743 1077259566 /nfs/dbraw/zinc/25/95/66/1077259566.db2.gz GHEVBNFLWCJHOC-UHFFFAOYSA-N -2 3 322.267 2.315 20 30 DEEDHL N#Cc1cc(Cl)nc(NN=Cc2cc(C(=O)[O-])ccc2[O-])c1 ZINC001601088055 1077335674 /nfs/dbraw/zinc/33/56/74/1077335674.db2.gz ODCQJZGMJOGWJL-UHFFFAOYSA-N -2 3 316.704 2.456 20 30 DEEDHL C=CCC[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001259223185 1144077251 /nfs/dbraw/zinc/07/72/51/1144077251.db2.gz RRNQSWZYINSHIC-UHFFFAOYSA-N -2 3 307.730 2.032 20 30 DEEDHL N#Cc1cc([O-])ccc1[N-]S(=O)(=O)CCc1ccc(F)cc1 ZINC001259761000 1144125737 /nfs/dbraw/zinc/12/57/37/1144125737.db2.gz GEKHOQZBASMCKI-UHFFFAOYSA-N -2 3 320.345 2.387 20 30 DEEDHL N#Cc1ccc(F)c([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC001260227623 1144182321 /nfs/dbraw/zinc/18/23/21/1144182321.db2.gz GLYBGXHQSHDLLE-UHFFFAOYSA-N -2 3 320.301 2.196 20 30 DEEDHL Cc1cc(C=Cc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)ccc1C#N ZINC000349105181 146350339 /nfs/dbraw/zinc/35/03/39/146350339.db2.gz GGTQLTGXRTWDRB-XQRVVYSFSA-N -2 3 309.325 2.468 20 30 DEEDHL Cc1nc(NC(=O)[O-])sc1C([O-])=C(C#N)c1ccccn1 ZINC000833914025 605972783 /nfs/dbraw/zinc/97/27/83/605972783.db2.gz OZJXHHYLBAWXBV-QMMMGPOBSA-N -2 3 302.315 2.427 20 30 DEEDHL O=C([O-])c1cccc(NN=Cc2ccc(-c3nnn[n-]3)s2)c1 ZINC000823392933 606368322 /nfs/dbraw/zinc/36/83/22/606368322.db2.gz VBHMRPMCCPTYKH-UHFFFAOYSA-N -2 3 314.330 2.072 20 30 DEEDHL CCCCCCC[N-]S(=O)(=O)c1csnc1C(=O)[O-] ZINC000863429066 686497152 /nfs/dbraw/zinc/49/71/52/686497152.db2.gz KOZLKXAXIRCLBK-UHFFFAOYSA-N -2 3 306.409 2.090 20 30 DEEDHL CC(=O)c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)c1 ZINC001189232116 796788082 /nfs/dbraw/zinc/78/80/82/796788082.db2.gz BWPGFXXKPGOFAR-UHFFFAOYSA-N -2 3 316.338 2.267 20 30 DEEDHL COC(=O)c1ccc([O-])c(C(=O)Nc2ccc([O-])c(C#N)c2)c1 ZINC001192394099 797384035 /nfs/dbraw/zinc/38/40/35/797384035.db2.gz CUHNAHOOEGMFPI-UHFFFAOYSA-N -2 3 312.281 2.008 20 30 DEEDHL N=C(c1ccccc1N)N([O-])C(=O)c1c([O-])c(F)ccc1F ZINC001192706418 797438164 /nfs/dbraw/zinc/43/81/64/797438164.db2.gz LCHWKRAGHTYNKB-UHFFFAOYSA-N -2 3 307.256 2.110 20 30 DEEDHL C=C1O[C@H](CC)C(=O)C1Oc1ccc(OP(=O)([O-])[O-])cc1 ZINC001234331949 802355420 /nfs/dbraw/zinc/35/54/20/802355420.db2.gz LSNXSMTWBFSRRN-LLVKDONJSA-N -2 3 314.230 2.146 20 30 DEEDHL C=CCC[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1Cl)C(=O)[O-] ZINC000315711127 802482812 /nfs/dbraw/zinc/48/28/12/802482812.db2.gz BZZQOFNILCNLNQ-SNVBAGLBSA-N -2 3 321.757 2.177 20 30 DEEDHL Cc1csc(C(C#N)=C([O-])c2cccc(OCC(=O)[O-])c2)n1 ZINC001594436185 959238024 /nfs/dbraw/zinc/23/80/24/959238024.db2.gz WJOHBWKKZFXEOF-GFCCVEGCSA-N -2 3 316.338 2.405 20 30 DEEDHL COc1cc(C=CC(=O)c2ccccc2[O-])ccc1-c1nnn[n-]1 ZINC001605205627 1070643253 /nfs/dbraw/zinc/64/32/53/1070643253.db2.gz LJWXQVLJTCKPBT-CLFYSBASSA-N -2 3 322.324 2.477 20 30 DEEDHL COc1cc(C=CC(=O)c2ccccc2[O-])ccc1-c1nn[n-]n1 ZINC001605205627 1070643258 /nfs/dbraw/zinc/64/32/58/1070643258.db2.gz LJWXQVLJTCKPBT-CLFYSBASSA-N -2 3 322.324 2.477 20 30 DEEDHL CCCCCCCC[N-]S(=O)(=O)c1csnc1C(=O)[O-] ZINC001605266960 1070664391 /nfs/dbraw/zinc/66/43/91/1070664391.db2.gz OUVLUBJKHZCUOM-UHFFFAOYSA-N -2 3 320.436 2.480 20 30 DEEDHL N#Cc1nc(NC(=O)c2cccc3cccc([O-])c32)[n-]c1C#N ZINC001640271312 1078651790 /nfs/dbraw/zinc/65/17/90/1078651790.db2.gz QEPAIKDDRHQBRY-UHFFFAOYSA-N -2 3 303.281 2.264 20 30 DEEDHL O=C([O-])c1cccc(C=CC(=O)c2ccccc2-c2nnn[n-]2)c1 ZINC001593283132 1076989056 /nfs/dbraw/zinc/98/90/56/1076989056.db2.gz LUCKSDQVHIQSPZ-HJWRWDBZSA-N -2 3 320.308 2.461 20 30 DEEDHL O=C([O-])c1cccc(C=CC(=O)c2ccccc2-c2nn[n-]n2)c1 ZINC001593283132 1076989061 /nfs/dbraw/zinc/98/90/61/1076989061.db2.gz 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