smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NS(=O)(=O)c2cc(N(C)C)ccc2Br)nc1 ZINC000159606425 495768883 /nfs/dbraw/zinc/76/88/83/495768883.db2.gz VSQCDZLUFHDTQR-UHFFFAOYSA-N 0 2 370.272 3.019 20 70 FGIDLN CCOC(=O)c1ccc(F)c(C)c1NS(=O)(=O)Cc1ccccc1F ZINC000161258768 496139798 /nfs/dbraw/zinc/13/97/98/496139798.db2.gz DVBXTGNFENSRNN-UHFFFAOYSA-N 0 2 369.389 3.392 20 70 FGIDLN CCC[C@@H](C)c1cc(NS(=O)(=O)c2ccc(F)c(NC(C)=O)c2)[nH]n1 ZINC000159875972 495830087 /nfs/dbraw/zinc/83/00/87/495830087.db2.gz AFMYZOSLJAOJES-SNVBAGLBSA-N 0 2 368.434 3.212 20 70 FGIDLN O=S(=O)(Nc1nnc(-c2ccsc2)s1)c1ccc2c(c1)CCO2 ZINC000159932547 495844050 /nfs/dbraw/zinc/84/40/50/495844050.db2.gz MEWBUPUYLAVXOX-UHFFFAOYSA-N 0 2 365.461 3.002 20 70 FGIDLN C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000160427186 495960627 /nfs/dbraw/zinc/96/06/27/495960627.db2.gz VTMLELZRNJULHV-ZDUSSCGKSA-N 0 2 369.396 3.126 20 70 FGIDLN O=S(=O)(Nc1ccccc1O[C@H]1CCOC1)c1cc(F)ccc1Cl ZINC000161046209 496092255 /nfs/dbraw/zinc/09/22/55/496092255.db2.gz QMXJYIXKOCRYBX-LBPRGKRZSA-N 0 2 371.817 3.448 20 70 FGIDLN Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)s2)cc1C(N)=O ZINC000161352438 496157081 /nfs/dbraw/zinc/15/70/81/496157081.db2.gz OZEQJZVRAWBDFS-UHFFFAOYSA-N 0 2 352.481 3.254 20 70 FGIDLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccsc3)s2)cc1 ZINC000159910898 495838928 /nfs/dbraw/zinc/83/89/28/495838928.db2.gz RQKIYZJRSUSFDF-UHFFFAOYSA-N 0 2 353.450 3.076 20 70 FGIDLN O=S(=O)(Nc1ccn(CC(F)(F)F)n1)c1cccc2ccccc21 ZINC000160239221 495916122 /nfs/dbraw/zinc/91/61/22/495916122.db2.gz MQGGAECRCRZSDL-UHFFFAOYSA-N 0 2 355.341 3.399 20 70 FGIDLN CC(=O)Nc1cc(S(=O)(=O)Nc2nccc3sccc32)ccc1C ZINC000160921796 496067862 /nfs/dbraw/zinc/06/78/62/496067862.db2.gz AANWLMHPHBTNQY-UHFFFAOYSA-N 0 2 361.448 3.364 20 70 FGIDLN Cc1ccc2c(n1)[nH]cc(C(=O)N1CCOC3(C1)CCCCCC3)c2=O ZINC000160477126 495972786 /nfs/dbraw/zinc/97/27/86/495972786.db2.gz CRTXMYCCUMNXMO-UHFFFAOYSA-N 0 2 355.438 3.209 20 70 FGIDLN Cc1n[nH]c(NS(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)c1C ZINC000160500213 495977292 /nfs/dbraw/zinc/97/72/92/495977292.db2.gz WGWQNHBUEYCBBW-UHFFFAOYSA-N 0 2 351.762 3.082 20 70 FGIDLN Cc1[nH]nc(NS(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)c1C ZINC000160500213 495977299 /nfs/dbraw/zinc/97/72/99/495977299.db2.gz WGWQNHBUEYCBBW-UHFFFAOYSA-N 0 2 351.762 3.082 20 70 FGIDLN CCc1noc2ncc(S(=O)(=O)Nc3nccc4sccc43)cc12 ZINC000160932179 496069762 /nfs/dbraw/zinc/06/97/62/496069762.db2.gz KOPNEEGMAQRNQU-UHFFFAOYSA-N 0 2 360.420 3.196 20 70 FGIDLN O=C(NCc1ccc(OC(F)F)cc1)C1=NN(c2ccccc2)CC1=O ZINC000217156969 496994423 /nfs/dbraw/zinc/99/44/23/496994423.db2.gz PHDYLZFVRFIXDD-UHFFFAOYSA-N 0 2 359.332 3.109 20 70 FGIDLN COc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2C)c(C)c1 ZINC000217185861 496996080 /nfs/dbraw/zinc/99/60/80/496996080.db2.gz MHARHCRMKMGPQG-UHFFFAOYSA-N 0 2 357.435 3.299 20 70 FGIDLN CCc1ccccc1N1CC(=O)C(C(=O)N[C@@H]2CCOC3(CCCC3)C2)=N1 ZINC000160261456 495921480 /nfs/dbraw/zinc/92/14/80/495921480.db2.gz RSIBRMMXQDYXGR-MRXNPFEDSA-N 0 2 369.465 3.362 20 70 FGIDLN O=S(=O)(Nc1ccccc1O[C@H]1CCOC1)c1cc(F)c(F)cc1F ZINC000161031672 496089060 /nfs/dbraw/zinc/08/90/60/496089060.db2.gz RLOOBAHTNCJRPL-JTQLQIEISA-N 0 2 373.352 3.072 20 70 FGIDLN O=S(=O)(Nc1ccccc1O[C@@H]1CCOC1)c1ccc(Cl)cc1F ZINC000161040500 496090984 /nfs/dbraw/zinc/09/09/84/496090984.db2.gz ZKHBUNJXTKUUOZ-GFCCVEGCSA-N 0 2 371.817 3.448 20 70 FGIDLN CCOC(=O)c1ccc(F)c(C)c1NS(=O)(=O)c1ccccc1F ZINC000161250594 496137127 /nfs/dbraw/zinc/13/71/27/496137127.db2.gz ZMXKTQCNIYPUQC-UHFFFAOYSA-N 0 2 355.362 3.251 20 70 FGIDLN CCC[C@H](C)c1cc(NS(=O)(=O)c2cccc(C)c2C(=O)OC)[nH]n1 ZINC000159878184 495830606 /nfs/dbraw/zinc/83/06/06/495830606.db2.gz NVKVQJDCMHYPAC-NSHDSACASA-N 0 2 365.455 3.209 20 70 FGIDLN CCC[C@H](C)c1cc(NS(=O)(=O)c2cccc(F)c2C(=O)OC)[nH]n1 ZINC000159883511 495831767 /nfs/dbraw/zinc/83/17/67/495831767.db2.gz YPKXTFPQLDDEGS-JTQLQIEISA-N 0 2 369.418 3.040 20 70 FGIDLN COc1cccc2sc(NC(=O)C3=NN(c4ccccc4)CC3=O)nc21 ZINC000217133121 496994816 /nfs/dbraw/zinc/99/48/16/496994816.db2.gz KCOVPSWVLRVDKG-UHFFFAOYSA-N 0 2 366.402 3.449 20 70 FGIDLN CCCCn1ncc(NS(=O)(=O)c2ccccc2OC(F)F)c1C ZINC000160172709 495900496 /nfs/dbraw/zinc/90/04/96/495900496.db2.gz PJCCVRKTLYFFOZ-UHFFFAOYSA-N 0 2 359.398 3.394 20 70 FGIDLN Cc1ccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)c(Cl)c1 ZINC000160241708 495916534 /nfs/dbraw/zinc/91/65/34/495916534.db2.gz UTMWUPKVJRADTJ-UHFFFAOYSA-N 0 2 353.753 3.208 20 70 FGIDLN COC(=O)Cc1csc(NS(=O)(=O)c2ccc(C(C)(C)C)s2)n1 ZINC000160301289 495930799 /nfs/dbraw/zinc/93/07/99/495930799.db2.gz TZRPXQAZATWFMD-UHFFFAOYSA-N 0 2 374.509 3.018 20 70 FGIDLN O=C(Nc1nc(-c2ccccc2Cl)n[nH]1)[C@H]1OCCc2ccccc21 ZINC000160307537 495931898 /nfs/dbraw/zinc/93/18/98/495931898.db2.gz RNRPGGSSDRCHCF-HNNXBMFYSA-N 0 2 354.797 3.378 20 70 FGIDLN Cc1cc([C@@H](C)NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)c(C)o1 ZINC000160421937 495958867 /nfs/dbraw/zinc/95/88/67/495958867.db2.gz MYGOXTXAYGKHLB-SNVBAGLBSA-N 0 2 360.439 3.097 20 70 FGIDLN O=C(C1=NN(c2ccc(F)cc2)CC1=O)N1CCOC2(C1)CCCCCC2 ZINC000160479282 495972746 /nfs/dbraw/zinc/97/27/46/495972746.db2.gz QEAJCZMZDSALGE-UHFFFAOYSA-N 0 2 373.428 3.282 20 70 FGIDLN CCOC(=O)c1ccc(F)c(C)c1NS(=O)(=O)c1cc(F)cc(F)c1 ZINC000161239111 496134594 /nfs/dbraw/zinc/13/45/94/496134594.db2.gz KJJCPKHBVLKLHS-UHFFFAOYSA-N 0 2 373.352 3.390 20 70 FGIDLN Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)s2)ccc1C(N)=O ZINC000161365916 496161427 /nfs/dbraw/zinc/16/14/27/496161427.db2.gz RNLQKISSRKSNMP-UHFFFAOYSA-N 0 2 352.481 3.254 20 70 FGIDLN CC[C@@H](CNC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1)c1ccccc1 ZINC000161369739 496161649 /nfs/dbraw/zinc/16/16/49/496161649.db2.gz MLVILFTVNKVTEQ-ZDUSSCGKSA-N 0 2 370.478 3.320 20 70 FGIDLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccsc3)s2)cc1F ZINC000159923491 495841693 /nfs/dbraw/zinc/84/16/93/495841693.db2.gz IGYNPZDCQXWUCB-UHFFFAOYSA-N 0 2 371.440 3.215 20 70 FGIDLN CCc1nc2sccc2c(N(C)Cc2nc(=O)c3sccc3[nH]2)n1 ZINC000160626215 496005735 /nfs/dbraw/zinc/00/57/35/496005735.db2.gz OTEPFEBCINXICO-UHFFFAOYSA-N 0 2 357.464 3.188 20 70 FGIDLN O=C(N[C@@H]1CCOC2(CCCCC2)C1)C1=NN(c2ccc(F)cc2)CC1=O ZINC000160908281 496065440 /nfs/dbraw/zinc/06/54/40/496065440.db2.gz YCDFRZQSVLTEMT-OAHLLOKOSA-N 0 2 373.428 3.329 20 70 FGIDLN COC(=O)c1cc(S(=O)(=O)Nc2nccc3sccc32)ccc1C ZINC000160917193 496066730 /nfs/dbraw/zinc/06/67/30/496066730.db2.gz SPWAPXGTHGQLTH-UHFFFAOYSA-N 0 2 362.432 3.192 20 70 FGIDLN Cn1c(=O)oc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)s3)ccc21 ZINC000161360762 496159858 /nfs/dbraw/zinc/15/98/58/496159858.db2.gz AHXCWIKQXBNSLV-UHFFFAOYSA-N 0 2 366.464 3.291 20 70 FGIDLN O=C(NCc1ccccc1OC(F)F)C1=NN(c2ccccc2)CC1=O ZINC000217999676 497000016 /nfs/dbraw/zinc/00/00/16/497000016.db2.gz AYVBYURUWFKOKO-UHFFFAOYSA-N 0 2 359.332 3.109 20 70 FGIDLN CC(C)c1cccc(N2CC(=O)C(C(=O)N[C@@H]3CCO[C@H](C4CC4)C3)=N2)c1 ZINC000159391405 495723336 /nfs/dbraw/zinc/72/33/36/495723336.db2.gz BHKCGNWKXYZBHK-APWZRJJASA-N 0 2 369.465 3.389 20 70 FGIDLN CCc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+]=C3[O-])cc2)cc1CC ZINC000160014482 495863208 /nfs/dbraw/zinc/86/32/08/495863208.db2.gz LQRBUYYDQKMZQP-UHFFFAOYSA-N 0 2 373.478 3.142 20 70 FGIDLN CC(C)Cc1ccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)cc1 ZINC000160280907 495926290 /nfs/dbraw/zinc/92/62/90/495926290.db2.gz YJOYGAGRUNJRBD-UHFFFAOYSA-N 0 2 361.389 3.445 20 70 FGIDLN CN(Cc1nc(=O)c2sccc2[nH]1)c1ccnc(Cc2ccccc2)n1 ZINC000160612005 496003896 /nfs/dbraw/zinc/00/38/96/496003896.db2.gz KYOLTNBGRYVJDU-UHFFFAOYSA-N 0 2 363.446 3.002 20 70 FGIDLN O=S(=O)(Nc1ccccc1O[C@@H]1CCOC1)c1ccccc1Cl ZINC000161020083 496086418 /nfs/dbraw/zinc/08/64/18/496086418.db2.gz ITBPMCBYTHBYMP-GFCCVEGCSA-N 0 2 353.827 3.309 20 70 FGIDLN O=C(c1cc(F)cc(Cl)c1O)N1CCC(c2nnc3ccccn32)CC1 ZINC000161032411 496090215 /nfs/dbraw/zinc/09/02/15/496090215.db2.gz FONWCAHVMOYRKC-UHFFFAOYSA-N 0 2 374.803 3.247 20 70 FGIDLN CCOC(=O)c1ccc(F)c(C)c1NS(=O)(=O)c1ccc(C)s1 ZINC000161255479 496138089 /nfs/dbraw/zinc/13/80/89/496138089.db2.gz IWVFQWFBIJETRY-UHFFFAOYSA-N 0 2 357.428 3.482 20 70 FGIDLN Cc1ccc2c(n1)[nH]cc(C(=O)N[C@H]1CCO[C@@H](c3ccccc3)C1)c2=O ZINC000159427321 495731256 /nfs/dbraw/zinc/73/12/56/495731256.db2.gz ZNAXSTLZFSJXHX-MAUKXSAKSA-N 0 2 363.417 3.294 20 70 FGIDLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccsc3)s2)cc1C ZINC000159903296 495836274 /nfs/dbraw/zinc/83/62/74/495836274.db2.gz IJARMKZOFCGUEQ-UHFFFAOYSA-N 0 2 367.477 3.384 20 70 FGIDLN Cc1ccsc1[C@@H]1C[C@H]1C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000160392067 495951506 /nfs/dbraw/zinc/95/15/06/495951506.db2.gz KZXNMGJFYXZVGA-GHMZBOCLSA-N 0 2 359.476 3.117 20 70 FGIDLN Cc1ccsc1[C@@H]1C[C@@H]1C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000160391809 495951654 /nfs/dbraw/zinc/95/16/54/495951654.db2.gz KZXNMGJFYXZVGA-MNOVXSKESA-N 0 2 359.476 3.117 20 70 FGIDLN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N(C)c2ccc3c(c2)OCO3)=N1 ZINC000160340437 495940614 /nfs/dbraw/zinc/94/06/14/495940614.db2.gz WVJCBDNTAMBEHU-UHFFFAOYSA-N 0 2 369.352 3.031 20 70 FGIDLN O=S(=O)(Nc1ccccc1O[C@@H]1CCOC1)c1ccc(Cl)s1 ZINC000161044548 496092629 /nfs/dbraw/zinc/09/26/29/496092629.db2.gz HSKOALYVDYZJIX-SNVBAGLBSA-N 0 2 359.856 3.370 20 70 FGIDLN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(NC(N)=O)cc2)s1 ZINC000161140244 496112394 /nfs/dbraw/zinc/11/23/94/496112394.db2.gz YUGLZAXKYCWNKN-UHFFFAOYSA-N 0 2 353.469 3.337 20 70 FGIDLN CCO[C@@H]1C[C@@H](N(C)C(=O)C2=NN(c3ccc(F)cc3)CC2=O)C12CCC2 ZINC000160537643 495986608 /nfs/dbraw/zinc/98/66/08/495986608.db2.gz AEQLMMIHQGKVEI-IAGOWNOFSA-N 0 2 373.428 3.137 20 70 FGIDLN O=C(N[C@@H]1CCOC2(CCCCC2)C1)C1=NN(c2ccccc2)CC1=O ZINC000160872459 496057774 /nfs/dbraw/zinc/05/77/74/496057774.db2.gz LYDYVEBSRXMGKB-OAHLLOKOSA-N 0 2 355.438 3.190 20 70 FGIDLN Cc1cc(S(=O)(=O)Nc2ccccc2O[C@H]2CCOC2)c(F)cc1F ZINC000161043349 496091262 /nfs/dbraw/zinc/09/12/62/496091262.db2.gz IDPBEMZTAOUEAL-LBPRGKRZSA-N 0 2 369.389 3.242 20 70 FGIDLN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N[C@H]2CCOC3(CCCC3)C2)=N1 ZINC000159362313 495716955 /nfs/dbraw/zinc/71/69/55/495716955.db2.gz RHYCUZNMGOMSCN-HNNXBMFYSA-N 0 2 373.428 3.247 20 70 FGIDLN COc1ccsc1S(=O)(=O)Nc1nnc(-c2ccsc2)s1 ZINC000159920587 495840932 /nfs/dbraw/zinc/84/09/32/495840932.db2.gz XCLGSLYJLLQBRT-UHFFFAOYSA-N 0 2 359.479 3.138 20 70 FGIDLN Cc1n[nH]c(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1C ZINC000160475821 495971701 /nfs/dbraw/zinc/97/17/01/495971701.db2.gz NEPWZMIBHZMCKA-UHFFFAOYSA-N 0 2 353.753 3.500 20 70 FGIDLN COc1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c(C)n1 ZINC000160669811 496015673 /nfs/dbraw/zinc/01/56/73/496015673.db2.gz PFIFEVDLMQSCEL-UHFFFAOYSA-N 0 2 362.329 3.098 20 70 FGIDLN CC(C)(C)OC1CCN(C(=O)C2=NN(c3ccc(F)cc3)CC2=O)CC1 ZINC000160844835 496053337 /nfs/dbraw/zinc/05/33/37/496053337.db2.gz WUFTXLGHSIZJIT-UHFFFAOYSA-N 0 2 361.417 3.137 20 70 FGIDLN O=S(=O)(Nc1ccccc1O[C@H]1CCOC1)c1ccccc1Cl ZINC000161020211 496086647 /nfs/dbraw/zinc/08/66/47/496086647.db2.gz ITBPMCBYTHBYMP-LBPRGKRZSA-N 0 2 353.827 3.309 20 70 FGIDLN Cc1cc(S(=O)(=O)Nc2ccccc2O[C@@H]2CCOC2)c(C)s1 ZINC000161023454 496088003 /nfs/dbraw/zinc/08/80/03/496088003.db2.gz VENWDSPQQYGMJB-CYBMUJFWSA-N 0 2 353.465 3.333 20 70 FGIDLN CC(C)c1cccc(N2CC(=O)C(C(=O)N[C@H]3CCO[C@@H](C4CC4)C3)=N2)c1 ZINC000159391786 495723240 /nfs/dbraw/zinc/72/32/40/495723240.db2.gz BHKCGNWKXYZBHK-QFBILLFUSA-N 0 2 369.465 3.389 20 70 FGIDLN CC[C@@H](c1nnc(NS(=O)(=O)c2cccnc2)s1)c1ccccc1 ZINC000160026100 495865827 /nfs/dbraw/zinc/86/58/27/495865827.db2.gz QCHMAVQECQZNOY-CQSZACIVSA-N 0 2 360.464 3.276 20 70 FGIDLN Cc1ccc(-c2n[nH]c(NC(=O)c3cc(-c4ccc(F)cc4)[nH]n3)n2)o1 ZINC000160163712 495899616 /nfs/dbraw/zinc/89/96/16/495899616.db2.gz IAPHUHMPMOONDQ-UHFFFAOYSA-N 0 2 352.329 3.155 20 70 FGIDLN O=S(=O)(Nc1ccn(CC(F)(F)F)n1)c1ccc(F)cc1Cl ZINC000160241471 495916283 /nfs/dbraw/zinc/91/62/83/495916283.db2.gz PBJPKIJVIQHSGY-UHFFFAOYSA-N 0 2 357.716 3.039 20 70 FGIDLN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N[C@@H]2CCOC3(CCCC3)C2)=N1 ZINC000159362175 495716469 /nfs/dbraw/zinc/71/64/69/495716469.db2.gz RHYCUZNMGOMSCN-OAHLLOKOSA-N 0 2 373.428 3.247 20 70 FGIDLN CC[C@H](c1nnc(NS(=O)(=O)c2cccnc2)s1)c1ccccc1 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