smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1cc(F)ccc1[N-]S(=O)(=O)c1c[nH]c(C)n1 ZINC000161301742 520311636 /nfs/dbraw/zinc/31/16/36/520311636.db2.gz SKSQEZKVOMMRDJ-UHFFFAOYSA-N -1 0 313.354 2.447 20 70 DEIDRM Cc1[nH]nc([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)O3)c1C ZINC000160491339 402348047 /nfs/dbraw/zinc/34/80/47/402348047.db2.gz ASZUQNCLJUKCNF-MRVPVSSYSA-N -1 0 307.375 2.151 20 70 DEIDRM O=S(=O)([N-]c1ccn(CC(F)(F)F)n1)c1ccccc1F ZINC000160249761 197395802 /nfs/dbraw/zinc/39/58/02/197395802.db2.gz WAWDWMOIXWHGDN-UHFFFAOYSA-N -1 0 323.271 2.385 20 70 DEIDRM O=S(=O)([N-]c1ccn(CC(F)(F)F)n1)c1ccc(F)cc1 ZINC000160262263 197396302 /nfs/dbraw/zinc/39/63/02/197396302.db2.gz JEFLXDBKUOYCTA-UHFFFAOYSA-N -1 0 323.271 2.385 20 70 DEIDRM CCn1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2O)nc1C ZINC000160400685 402344059 /nfs/dbraw/zinc/34/40/59/402344059.db2.gz BXYDGQCDKVROQG-UHFFFAOYSA-N -1 0 315.782 2.371 20 70 DEIDRM CC(C)Cn1cnc(S(=O)(=O)[N-]c2cc(C(C)C)[nH]n2)c1 ZINC000160650166 519529736 /nfs/dbraw/zinc/52/97/36/519529736.db2.gz JNGAHGZUWTVCGI-UHFFFAOYSA-N -1 0 311.411 2.186 20 70 DEIDRM O=C([O-])c1ccc(C(=O)Nc2cccc(S(=O)(=O)F)c2)cc1 ZINC001595222051 980056390 /nfs/dbraw/zinc/05/63/90/980056390.db2.gz QOVSPHRULDQKLY-UHFFFAOYSA-N -1 0 323.301 2.295 20 70 DEIDRM COc1ccc(S(=O)(=O)[N-]c2nncs2)cc1Cl ZINC000160566399 402351153 /nfs/dbraw/zinc/35/11/53/402351153.db2.gz JYVWGFFZDCXNSE-UHFFFAOYSA-N -1 0 305.768 2.001 20 70 DEIDRM CCCCn1ncc(NS(=O)(=O)C[C@H]2CCCCO2)c1C ZINC000160136798 402336630 /nfs/dbraw/zinc/33/66/30/402336630.db2.gz ZUJFTLBUSSMSGX-CYBMUJFWSA-N -1 0 315.439 2.302 20 70 DEIDRM Cc1cc([N-]S(=O)(=O)c2ccc(F)c3ncccc23)nn1C ZINC000161508489 402389890 /nfs/dbraw/zinc/38/98/90/402389890.db2.gz JOXMOMQOHCGCAG-UHFFFAOYSA-N -1 0 320.349 2.217 20 70 DEIDRM Cc1n[nH]cc1S(=O)(=O)[N-]c1cc(F)ccc1OC(F)F ZINC000161117621 291672467 /nfs/dbraw/zinc/67/24/67/291672467.db2.gz QTLNWLLFBPLKLJ-UHFFFAOYSA-N -1 0 321.280 2.259 20 70 DEIDRM CC(C)CNC(=O)c1cc(I)ccc1O ZINC000217517110 402292592 /nfs/dbraw/zinc/29/25/92/402292592.db2.gz UEKGFGDIGPFBEX-UHFFFAOYSA-N -1 0 319.142 2.383 20 70 DEIDRM CCc1nnc([N-]S(=O)(=O)Cc2cccc(F)c2)s1 ZINC000160974037 402367889 /nfs/dbraw/zinc/36/78/89/402367889.db2.gz COJZBTASXHCWIP-UHFFFAOYSA-N -1 0 301.368 2.182 20 70 DEIDRM CCCOc1cc(F)ccc1[N-]S(=O)(=O)c1cnn(C)c1 ZINC000161292181 402381029 /nfs/dbraw/zinc/38/10/29/402381029.db2.gz JYHPYWHMOCUBJE-UHFFFAOYSA-N -1 0 313.354 2.149 20 70 DEIDRM CCOc1cccc([N-]S(=O)(=O)c2sccc2OC)n1 ZINC000159761687 539583745 /nfs/dbraw/zinc/58/37/45/539583745.db2.gz GAWCLLPRZOHGAB-UHFFFAOYSA-N -1 0 314.388 2.351 20 70 DEIDRM CC[C@@]1(C)C[C@@H]1C(=O)N(C)Cc1nc(=O)c2sccc2[n-]1 ZINC000160621225 402354406 /nfs/dbraw/zinc/35/44/06/402354406.db2.gz RLGRLAFUVAYZES-PSLIRLAXSA-N -1 0 305.403 2.379 20 70 DEIDRM Cc1[n-]n(CC(C)C)c(=O)c1C(=O)Nc1ccc(F)c(F)c1 ZINC000160119628 197387016 /nfs/dbraw/zinc/38/70/16/197387016.db2.gz LMJFPWLSYQAJAK-ZDUSSCGKSA-N -1 0 309.316 2.394 20 70 DEIDRM CCc1[n-]n(C)c(=O)c1C(=O)Nc1cccc(Br)c1 ZINC000160130869 291663191 /nfs/dbraw/zinc/66/31/91/291663191.db2.gz NADIRQSNZJBVCL-LLVKDONJSA-N -1 0 324.178 2.242 20 70 DEIDRM O=C(NCCCO[C@H]1CCOC1)c1cc(F)cc(Cl)c1[O-] ZINC000159379039 197349909 /nfs/dbraw/zinc/34/99/09/197349909.db2.gz VXAWZGSWWRJZNB-JTQLQIEISA-N -1 0 317.744 2.110 20 70 DEIDRM COC(=O)c1c(F)cccc1S(=O)(=O)[N-]c1ccc(C)cn1 ZINC000160908929 402365427 /nfs/dbraw/zinc/36/54/27/402365427.db2.gz QZYPKARIYFCQEX-UHFFFAOYSA-N -1 0 324.333 2.117 20 70 DEIDRM O=C(NCC1(CO)CCCC1)c1cc(F)c(F)c([O-])c1F ZINC000160332645 402340869 /nfs/dbraw/zinc/34/08/69/402340869.db2.gz JVQNRDXGPHNPGX-UHFFFAOYSA-N -1 0 303.280 2.092 20 70 DEIDRM CCc1ccccc1-n1cc([O-])c(C(=O)NCC[C@H](O)CC)n1 ZINC000160871632 402363423 /nfs/dbraw/zinc/36/34/23/402363423.db2.gz LZTOZGCNSKTPHJ-CYBMUJFWSA-N -1 0 317.389 2.031 20 70 DEIDRM Cc1noc(C)c1CCS(=O)(=O)c1nc2ccccc2[n-]1 ZINC000159992590 402334766 /nfs/dbraw/zinc/33/47/66/402334766.db2.gz IEAHMRVVPCYJKQ-UHFFFAOYSA-N -1 0 305.359 2.184 20 70 DEIDRM CCN(CC)C(=O)c1cc(I)ccc1O ZINC000217470971 402292626 /nfs/dbraw/zinc/29/26/26/402292626.db2.gz OAFVORUKSCYYMM-UHFFFAOYSA-N -1 0 319.142 2.479 20 70 DEIDRM CCCc1nnc([N-]S(=O)(=O)c2sccc2OC)s1 ZINC000159792246 521568317 /nfs/dbraw/zinc/56/83/17/521568317.db2.gz RNGQFVCQGXCOTB-UHFFFAOYSA-N -1 0 319.433 2.362 20 70 DEIDRM CCOc1ccccc1OCC(=O)[N-]OCc1cccnc1 ZINC000160757239 521560140 /nfs/dbraw/zinc/56/01/40/521560140.db2.gz JEOUUPZPLWUBCW-UHFFFAOYSA-N -1 0 302.330 2.107 20 70 DEIDRM COc1ccsc1S(=O)(=O)[N-]c1ccc(N(C)C)nc1 ZINC000159598982 186130262 /nfs/dbraw/zinc/13/02/62/186130262.db2.gz WGJPNSCPVJBDMA-UHFFFAOYSA-N -1 0 313.404 2.019 20 70 DEIDRM COC(=O)Cc1nc(NC(=O)CC[C@H](C)c2ccccc2)n[nH]1 ZINC000160310443 402340585 /nfs/dbraw/zinc/34/05/85/402340585.db2.gz GCXZBSGTGZCMHW-NSHDSACASA-N -1 0 316.361 2.043 20 70 DEIDRM CCn1cc(S(=O)(=O)[N-]c2cccc(Cl)c2O)nc1C ZINC000160390937 402343354 /nfs/dbraw/zinc/34/33/54/402343354.db2.gz YKFQCJKRAUTRLB-UHFFFAOYSA-N -1 0 315.782 2.371 20 70 DEIDRM CCC(=O)c1cccc(S(=O)(=O)[N-]c2n[nH]c(C)c2C)c1 ZINC000160481133 402347758 /nfs/dbraw/zinc/34/77/58/402347758.db2.gz ZTKKFOMKANOLHQ-UHFFFAOYSA-N -1 0 307.375 2.420 20 70 DEIDRM CC[C@]1(C)C[C@@H]1C(=O)N(C)Cc1nc(=O)c2sccc2[n-]1 ZINC000160621098 402354411 /nfs/dbraw/zinc/35/44/11/402354411.db2.gz RLGRLAFUVAYZES-RFAUZJTJSA-N -1 0 305.403 2.379 20 70 DEIDRM COc1ccsc1S(=O)(=O)[N-]c1cccc2[nH]cnc21 ZINC000159751373 186139876 /nfs/dbraw/zinc/13/98/76/186139876.db2.gz URTHKWYXLLYUSL-UHFFFAOYSA-N -1 0 309.372 2.434 20 70 DEIDRM COC(=O)C(C)(C)CNC(=O)c1cc(F)cc(Cl)c1[O-] ZINC000159451464 197354115 /nfs/dbraw/zinc/35/41/15/197354115.db2.gz HXSOJTCPTMKOBU-UHFFFAOYSA-N -1 0 303.717 2.114 20 70 DEIDRM Cc1ccc(-c2nc(NC(=O)c3cc(C(C)C)n(C)n3)n[nH]2)o1 ZINC000160384035 402343526 /nfs/dbraw/zinc/34/35/26/402343526.db2.gz BTOPBHZYYLGBOV-UHFFFAOYSA-N -1 0 314.349 2.482 20 70 DEIDRM COc1ccc([N-]S(=O)(=O)c2ccc(F)cc2F)c(C)n1 ZINC000160663826 402355946 /nfs/dbraw/zinc/35/59/46/402355946.db2.gz MUEVFNNDQYRVBV-UHFFFAOYSA-N -1 0 314.313 2.478 20 70 DEIDRM CCCCn1ncc([N-]S(=O)(=O)c2c(C)noc2C)c1C ZINC000160165610 402337637 /nfs/dbraw/zinc/33/76/37/402337637.db2.gz KTHLFPLCNPCQIX-UHFFFAOYSA-N -1 0 312.395 2.397 20 70 DEIDRM COc1cccc(/C=C/C(=O)[N-]S(=O)(=O)c2ccsc2)c1 ZINC000159821377 291659573 /nfs/dbraw/zinc/65/95/73/291659573.db2.gz MWSRIFNMLZMWDK-AATRIKPKSA-N -1 0 323.395 2.275 20 70 DEIDRM COc1ccc(Cl)c(S(=O)(=O)[N-]c2nncs2)c1 ZINC000160559410 402351318 /nfs/dbraw/zinc/35/13/18/402351318.db2.gz YVSDDKBFNOGUHX-UHFFFAOYSA-N -1 0 305.768 2.001 20 70 DEIDRM CC(=O)c1cccc(NC(=O)c2c(C)[n-]n(CC(C)C)c2=O)c1 ZINC000160161724 197389371 /nfs/dbraw/zinc/38/93/71/197389371.db2.gz MVKWBXSCWASVJR-HNNXBMFYSA-N -1 0 315.373 2.318 20 70 DEIDRM Cc1noc(C)c1S(=O)(=O)[N-]c1cccc(OCCF)c1 ZINC000161211883 291673376 /nfs/dbraw/zinc/67/33/76/291673376.db2.gz KXSQTHPOEIFDSO-UHFFFAOYSA-N -1 0 314.338 2.441 20 70 DEIDRM COc1ccc(S(=O)(=O)[N-]c2n[nH]c(C)c2C)c(C)c1C ZINC000160479984 402347646 /nfs/dbraw/zinc/34/76/46/402347646.db2.gz IUWAFGVVLSGJLJ-UHFFFAOYSA-N -1 0 309.391 2.453 20 70 DEIDRM COc1cc(C(=O)NCc2ccc(F)cc2)cc(OC)c1O ZINC000160860273 402362838 /nfs/dbraw/zinc/36/28/38/402362838.db2.gz MEEZMPQIBSMRNO-UHFFFAOYSA-N -1 0 305.305 2.479 20 70 DEIDRM COC(=O)c1c(F)cccc1S(=O)(=O)[N-]c1ncccc1C ZINC000160907851 402365177 /nfs/dbraw/zinc/36/51/77/402365177.db2.gz XFVDOSIBLYMTLL-UHFFFAOYSA-N -1 0 324.333 2.117 20 70 DEIDRM Cc1[nH]nc([N-]S(=O)(=O)c2cc(F)c(C)cc2F)c1C ZINC000160474284 402346851 /nfs/dbraw/zinc/34/68/51/402346851.db2.gz DHJYJNLYKQIGMP-UHFFFAOYSA-N -1 0 301.318 2.414 20 70 DEIDRM CCc1cc(N(C)Cc2nc(=O)c3sccc3[n-]2)nc(C)n1 ZINC000160647584 402355586 /nfs/dbraw/zinc/35/55/86/402355586.db2.gz NGQCIILEYJWFSH-UHFFFAOYSA-N -1 0 315.402 2.282 20 70 DEIDRM Cc1[n-]n(CC(C)C)c(=O)c1C(=O)Nc1ccc(F)cc1F ZINC000160162017 197389587 /nfs/dbraw/zinc/38/95/87/197389587.db2.gz 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/nfs/dbraw/zinc/38/77/72/402387772.db2.gz WGGFGFYQCKHMOM-UHFFFAOYSA-N -1 0 303.337 2.277 20 70 DEIDRM CCC(CC)(C(=O)[O-])C(=O)Nc1cccc(S(=O)(=O)F)c1 ZINC001603526742 973568066 /nfs/dbraw/zinc/56/80/66/973568066.db2.gz BJIXAQRKDWASFB-UHFFFAOYSA-N -1 0 317.338 2.174 20 70 DEIDRM CC(=O)Nc1cc(S(=O)(=O)[N-]c2n[nH]c(C)c2C)ccc1C ZINC000160493095 402348213 /nfs/dbraw/zinc/34/82/13/402348213.db2.gz SJLSDYFWIDDPCU-UHFFFAOYSA-N -1 0 322.390 2.094 20 70 DEIDRM O=C([N-]n1cnc2ccccc2c1=O)c1noc2c1CCCCC2 ZINC000160638804 402355098 /nfs/dbraw/zinc/35/50/98/402355098.db2.gz SEQJBKVQZZXSPV-UHFFFAOYSA-N -1 0 324.340 2.037 20 70 DEIDRM COc1ccc([N-]S(=O)(=O)c2cc(F)cc(F)c2)c(C)n1 ZINC000160662075 402356088 /nfs/dbraw/zinc/35/60/88/402356088.db2.gz XKRGNIHZAZYTMP-UHFFFAOYSA-N -1 0 314.313 2.478 20 70 DEIDRM COc1ccsc1S(=O)(=O)[N-]c1nc(C)ccc1OC ZINC000159762130 197363020 /nfs/dbraw/zinc/36/30/20/197363020.db2.gz ZSIFAOIRIIACEO-UHFFFAOYSA-N -1 0 314.388 2.270 20 70 DEIDRM COc1ccc([N-]S(=O)(=O)c2cccc(C(C)=O)c2)c(C)n1 ZINC000160661637 402356122 /nfs/dbraw/zinc/35/61/22/402356122.db2.gz MASJZGINQJKFOB-UHFFFAOYSA-N -1 0 320.370 2.402 20 70 DEIDRM O=C(N[C@@H](c1cccc(Cl)c1)C1CCCC1)c1nc(=O)[nH][n-]1 ZINC000159831858 402331618 /nfs/dbraw/zinc/33/16/18/402331618.db2.gz GJMNTJCTQIMLPM-GFCCVEGCSA-N -1 0 320.780 2.413 20 70 DEIDRM Cc1ncc(/C=C/C(=O)[N-]S(=O)(=O)c2ccsc2)s1 ZINC000159850232 402332480 /nfs/dbraw/zinc/33/24/80/402332480.db2.gz HCSMVGCJFDJLCF-NSCUHMNNSA-N -1 0 314.413 2.031 20 70 DEIDRM Cc1cccc(C(=O)[N-]N2C(=O)NC3(CCCCC3)C2=O)c1F ZINC000159619061 186131308 /nfs/dbraw/zinc/13/13/08/186131308.db2.gz VUINHSRCSWRXIF-UHFFFAOYSA-N -1 0 319.336 2.034 20 70 DEIDRM CCCOc1cc(F)ccc1[N-]S(=O)(=O)c1c[nH]nc1C ZINC000161299507 520312299 /nfs/dbraw/zinc/31/22/99/520312299.db2.gz IINOJJIAKSWUIB-UHFFFAOYSA-N -1 0 313.354 2.447 20 70 DEIDRM CCS(=O)(=O)c1ccc([O-])c(NC(=O)c2[nH]c(C)cc2C)c1 ZINC000159688194 186135513 /nfs/dbraw/zinc/13/55/13/186135513.db2.gz 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