smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccccc1N1CC(=O)C(C(=O)N[C@H]2CCO[C@H](C3CC3)C2)=N1 ZINC000159389914 508835054 /nfs/dbraw/zinc/83/50/54/508835054.db2.gz URDOIWBFPRVDHN-YJBOKZPZSA-N 0 2 355.438 2.828 20 70 FFIDLN CCc1ccccc1N1CC(=O)C(C(=O)N[C@H]2CCO[C@@H](C3CC3)C2)=N1 ZINC000159390159 508835151 /nfs/dbraw/zinc/83/51/51/508835151.db2.gz URDOIWBFPRVDHN-MAUKXSAKSA-N 0 2 355.438 2.828 20 70 FFIDLN COc1ccsc1S(=O)(=O)[N-]c1ccc(-n2cc[nH+]c2)c(F)c1 ZINC000159689404 508875856 /nfs/dbraw/zinc/87/58/56/508875856.db2.gz ONTSVYGMUPSOEW-UHFFFAOYSA-N 0 2 353.400 2.882 20 70 FFIDLN CCCCc1cc(NS(=O)(=O)c2cnn(-c3ccccc3F)c2)[nH]n1 ZINC000159948071 508915736 /nfs/dbraw/zinc/91/57/36/508915736.db2.gz KJXNEOWTTZUTKL-UHFFFAOYSA-N 0 2 363.418 2.878 20 70 FFIDLN CN(C)C(=O)Nc1ccc(C(=O)Nc2ccc3nn[nH]c3c2)c(Cl)c1 ZINC000160089741 508936486 /nfs/dbraw/zinc/93/64/86/508936486.db2.gz SOYIKISHFSMNOG-UHFFFAOYSA-N 0 2 358.789 2.957 20 70 FFIDLN Cc1cnn(-c2ccc(S(=O)(=O)Nc3ccnn3C(C)C)cc2F)c1 ZINC000160871341 509042208 /nfs/dbraw/zinc/04/22/08/509042208.db2.gz BAPAOIOJMGLILL-UHFFFAOYSA-N 0 2 363.418 2.898 20 70 FFIDLN COc1ccsc1S(=O)(=O)Nc1ccc(N2CCO[C@H](C)C2)cc1 ZINC000159742526 508883224 /nfs/dbraw/zinc/88/32/24/508883224.db2.gz MIAMNLTVPFJYAR-GFCCVEGCSA-N 0 2 368.480 2.783 20 70 FFIDLN Cc1cc(S(=O)(=O)Nc2ccnn2C[C@@H]2CCOC2)c(Cl)cc1F ZINC000159574133 508860409 /nfs/dbraw/zinc/86/04/09/508860409.db2.gz LHQBVMXZNCMVDQ-NSHDSACASA-N 0 2 373.837 2.821 20 70 FFIDLN CCC[C@@H](C)c1cc(NS(=O)(=O)c2cccc3c2OCCO3)[nH]n1 ZINC000159879021 508904913 /nfs/dbraw/zinc/90/49/13/508904913.db2.gz OGHGVRBXURSUTO-LLVKDONJSA-N 0 2 351.428 2.885 20 70 FFIDLN O=S(=O)(Nc1ccn(CC(F)(F)F)n1)c1ccc(F)c2ncccc12 ZINC000160229295 508957645 /nfs/dbraw/zinc/95/76/45/508957645.db2.gz GQJQSICAHJUFPC-UHFFFAOYSA-N 0 2 374.319 2.934 20 70 FFIDLN CCc1c(NS(=O)(=O)c2cccc(C(=O)OC)c2)cnn1CC(C)C ZINC000160365321 508976816 /nfs/dbraw/zinc/97/68/16/508976816.db2.gz GPNJEOXPYIKLJO-UHFFFAOYSA-N 0 2 365.455 2.689 20 70 FFIDLN Cc1ccccc1S(=O)(=O)Nc1n[nH]cc1-c1ccc2c(c1)OCO2 ZINC000160523310 508998922 /nfs/dbraw/zinc/99/89/22/508998922.db2.gz JXONMUKIXCUBSX-UHFFFAOYSA-N 0 2 357.391 2.915 20 70 FFIDLN O=C(N[C@H](CCCCc1ccccc1)c1ccccc1)c1nc(=O)[nH][nH]1 ZINC000160549193 509001150 /nfs/dbraw/zinc/00/11/50/509001150.db2.gz FPXKIRFMHJOTCM-QGZVFWFLSA-N 0 2 350.422 2.982 20 70 FFIDLN O=S(=O)(NCC(F)F)c1c(Cl)cc(F)cc1Br ZINC000160923618 509048695 /nfs/dbraw/zinc/04/86/95/509048695.db2.gz PIVNAMTUSXNIHM-UHFFFAOYSA-N 0 2 352.559 2.785 20 70 FFIDLN CN(CCCNC(=O)C1=NN(c2ccccc2)CC1=O)c1ccccc1 ZINC000217026050 509266945 /nfs/dbraw/zinc/26/69/45/509266945.db2.gz RYPCGHSXNBCFQN-UHFFFAOYSA-N 0 2 350.422 2.834 20 70 FFIDLN CCOc1ccc(S(=O)(=O)Nc2nncs2)cc1Br ZINC000160569871 509004431 /nfs/dbraw/zinc/00/44/31/509004431.db2.gz SANFHNIIULDXNI-UHFFFAOYSA-N 0 2 364.246 2.500 20 70 FFIDLN O=C(Nc1nc(CN2CCOCC2)cs1)c1cc(F)cc(Cl)c1O ZINC000161382206 509109436 /nfs/dbraw/zinc/10/94/36/509109436.db2.gz QQXZKHPYFQTYSC-UHFFFAOYSA-N 0 2 371.821 2.726 20 70 FFIDLN COc1cc(C)ccc1CNC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000159572509 508860439 /nfs/dbraw/zinc/86/04/39/508860439.db2.gz QMYZWGJWCZIVOA-UHFFFAOYSA-N 0 2 372.450 2.643 20 70 FFIDLN COc1ccsc1S(=O)(=O)Nc1ccc(N2CCO[C@@H](C)C2)cc1 ZINC000159742666 508883286 /nfs/dbraw/zinc/88/32/86/508883286.db2.gz MIAMNLTVPFJYAR-LBPRGKRZSA-N 0 2 368.480 2.783 20 70 FFIDLN CCCCc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)[nH]n1 ZINC000159959899 508917792 /nfs/dbraw/zinc/91/77/92/508917792.db2.gz HATRHDRYUXVESU-UHFFFAOYSA-N 0 2 362.455 2.680 20 70 FFIDLN Cc1nc(CCNC(=O)C2=NN(c3ccc(F)cc3)CC2=O)sc1C ZINC000160093125 508937277 /nfs/dbraw/zinc/93/72/77/508937277.db2.gz CFRFGJHQZUNLGI-UHFFFAOYSA-N 0 2 360.414 2.763 20 70 FFIDLN CN(Cc1nc(=O)c2sccc2[nH]1)c1ncnc2cc(F)c(F)cc21 ZINC000160617672 509010641 /nfs/dbraw/zinc/01/06/41/509010641.db2.gz XIJHEJZYIXJNAV-UHFFFAOYSA-N 0 2 359.361 2.842 20 70 FFIDLN CCCCn1ncc(NS(=O)(=O)c2cccc3c2OCCO3)c1C ZINC000160194542 508952145 /nfs/dbraw/zinc/95/21/45/508952145.db2.gz VMNNBQMQZZVIEA-UHFFFAOYSA-N 0 2 351.428 2.564 20 70 FFIDLN CN(C)c1ccc(Br)c(S(=O)(=O)Nc2ccc(F)cn2)c1 ZINC000159606655 508865200 /nfs/dbraw/zinc/86/52/00/508865200.db2.gz SQJKJIDXDOIVAA-UHFFFAOYSA-N 0 2 374.235 2.850 20 70 FFIDLN CCCCn1ncc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)c1C ZINC000160180620 508950729 /nfs/dbraw/zinc/95/07/29/508950729.db2.gz GDUVEUJXMSFSDN-UHFFFAOYSA-N 0 2 365.455 2.887 20 70 FFIDLN COc1c(C)cc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)cc1C ZINC000160216910 508955826 /nfs/dbraw/zinc/95/58/26/508955826.db2.gz BNJSGNRUCLFMDD-UHFFFAOYSA-N 0 2 363.361 2.872 20 70 FFIDLN COc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3F)c2)c(C)n1 ZINC000160674372 509018816 /nfs/dbraw/zinc/01/88/16/509018816.db2.gz AEHXMERAKJHGFM-UHFFFAOYSA-N 0 2 362.386 2.524 20 70 FFIDLN CCCn1c(C)nnc1C[NH+]1CCC(CC[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000160702265 509022596 /nfs/dbraw/zinc/02/25/96/509022596.db2.gz OALZAEYMAIQDCP-CALCHBBNSA-N 0 2 363.550 2.708 20 70 FFIDLN CCCCc1cc(NS(=O)(=O)c2cc(OC)c(OC)cc2C)[nH]n1 ZINC000159961304 508917723 /nfs/dbraw/zinc/91/77/23/508917723.db2.gz HJTXSMXUHHCRTA-UHFFFAOYSA-N 0 2 353.444 2.879 20 70 FFIDLN Cc1cnn(-c2ccc(S(=O)(=O)Nc3cc(C(C)C)n[nH]3)cc2F)c1 ZINC000160644101 509013985 /nfs/dbraw/zinc/01/39/85/509013985.db2.gz OUWRSDHOCBXFSU-UHFFFAOYSA-N 0 2 363.418 2.967 20 70 FFIDLN Cc1cnn(-c2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2F)c1 ZINC000160909386 509046634 /nfs/dbraw/zinc/04/66/34/509046634.db2.gz UHQSEZVFPXJYEG-UHFFFAOYSA-N 0 2 350.350 2.655 20 70 FFIDLN CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(-c3ncccn3)c2)s1 ZINC000161415363 509113197 /nfs/dbraw/zinc/11/31/97/509113197.db2.gz PEQFVECMZOJFDM-UHFFFAOYSA-N 0 2 363.468 2.822 20 70 FFIDLN O=S(=O)(Nc1ccccc1O[C@H]1CCOC1)c1cc(F)cc(F)c1 ZINC000161026240 509061565 /nfs/dbraw/zinc/06/15/65/509061565.db2.gz QVOHHZSDQUZIIX-ZDUSSCGKSA-N 0 2 355.362 2.933 20 70 FFIDLN CCc1ccccc1N1CC(=O)C(C(=O)N[C@@H]2CCO[C@@H](C3CC3)C2)=N1 ZINC000159390040 508835329 /nfs/dbraw/zinc/83/53/29/508835329.db2.gz URDOIWBFPRVDHN-CRAIPNDOSA-N 0 2 355.438 2.828 20 70 FFIDLN CC[C@H](C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1)c1c(C)noc1C ZINC000159456907 508844777 /nfs/dbraw/zinc/84/47/77/508844777.db2.gz CXFZLVFFEQXJTK-NSHDSACASA-N 0 2 360.439 2.742 20 70 FFIDLN CCC[C@@H](C)c1cc(NS(=O)(=O)c2cccc(S(C)(=O)=O)c2)[nH]n1 ZINC000159874272 508903924 /nfs/dbraw/zinc/90/39/24/508903924.db2.gz CUCMEDYBNUIVRP-LLVKDONJSA-N 0 2 371.484 2.518 20 70 FFIDLN CCCCc1cc(NS(=O)(=O)c2cccc(C(=O)OC)c2C)[nH]n1 ZINC000159938015 508914056 /nfs/dbraw/zinc/91/40/56/508914056.db2.gz XGFMIJIKOGEPFM-UHFFFAOYSA-N 0 2 351.428 2.648 20 70 FFIDLN CCCCn1ncc(NS(=O)(=O)c2ccc(C(=O)OCC)cc2)c1C ZINC000160166926 508948594 /nfs/dbraw/zinc/94/85/94/508948594.db2.gz PGRDILBUURGSDA-UHFFFAOYSA-N 0 2 365.455 2.969 20 70 FFIDLN CSc1nsc(NC(=O)C2=NN(c3ccc(F)cc3C)CC2=O)n1 ZINC000160576418 509004872 /nfs/dbraw/zinc/00/48/72/509004872.db2.gz DMBNMFMFLBOHJW-UHFFFAOYSA-N 0 2 365.415 2.851 20 70 FFIDLN O=S(=O)(Nc1ccccc1O[C@H]1CCOC1)c1ccc(Cl)nc1 ZINC000161024399 509061377 /nfs/dbraw/zinc/06/13/77/509061377.db2.gz KCSDGSZKUPZNES-NSHDSACASA-N 0 2 354.815 2.704 20 70 FFIDLN CC(C)(C)c1ccc(S(=O)(=O)Nc2cccnc2-n2cncn2)s1 ZINC000161321780 509102387 /nfs/dbraw/zinc/10/23/87/509102387.db2.gz ZJYOGTUXSJSJMI-UHFFFAOYSA-N 0 2 363.468 2.822 20 70 FFIDLN CCCCn1ncc(NS(=O)(=O)c2ccc(C(=O)OC)cc2)c1C ZINC000160144397 508945399 /nfs/dbraw/zinc/94/53/99/508945399.db2.gz SGWJOUPIQGQJCL-UHFFFAOYSA-N 0 2 351.428 2.579 20 70 FFIDLN O=S(=O)(Nc1ccccc1O[C@H]1CCOC1)c1cccc(F)c1F ZINC000161029888 509061522 /nfs/dbraw/zinc/06/15/22/509061522.db2.gz OMQQAZRZPPMGQD-NSHDSACASA-N 0 2 355.362 2.933 20 70 FFIDLN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(CC(N)=O)cc2)s1 ZINC000161169295 509079555 /nfs/dbraw/zinc/07/95/55/509079555.db2.gz AWOPQXWHFOULIO-UHFFFAOYSA-N 0 2 352.481 2.874 20 70 FFIDLN CCCCn1ncc(NS(=O)(=O)c2ccsc2C(=O)OC)c1C ZINC000160205769 508954474 /nfs/dbraw/zinc/95/44/74/508954474.db2.gz HARYVVZUFXENIX-UHFFFAOYSA-N 0 2 357.457 2.641 20 70 FFIDLN CSc1ccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)cc1 ZINC000160246290 508959770 /nfs/dbraw/zinc/95/97/70/508959770.db2.gz MRXDIQPYQWEZTC-UHFFFAOYSA-N 0 2 351.375 2.968 20 70 FFIDLN CCOc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1Br ZINC000160633495 509012340 /nfs/dbraw/zinc/01/23/40/509012340.db2.gz WYLWIEFZEAGJQO-UHFFFAOYSA-N 0 2 361.217 2.945 20 70 FFIDLN O=S(=O)(Nc1ccccc1O[C@@H]1CCOC1)c1cccc(F)c1F ZINC000161029763 509061758 /nfs/dbraw/zinc/06/17/58/509061758.db2.gz OMQQAZRZPPMGQD-LLVKDONJSA-N 0 2 355.362 2.933 20 70 FFIDLN O=C(N[C@@H](CCO)c1ccccc1)C1=NN(c2ccc(F)cc2)CC1=O ZINC000159535313 508854688 /nfs/dbraw/zinc/85/46/88/508854688.db2.gz VAOMALFMRYMSAV-INIZCTEOSA-N 0 2 355.369 2.571 20 70 FFIDLN CC(C)c1nnc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)s1 ZINC000159792412 508891982 /nfs/dbraw/zinc/89/19/82/508891982.db2.gz WFUKXIDEKSBWJD-UHFFFAOYSA-N 0 2 366.468 2.692 20 70 FFIDLN COc1ccc(-c2cc(C(=O)Nc3nc(-c4ccccn4)n[nH]3)n[nH]2)cc1 ZINC000160883378 509043467 /nfs/dbraw/zinc/04/34/67/509043467.db2.gz YZLIEXYEQKCJOI-UHFFFAOYSA-N 0 2 361.365 2.518 20 70 FFIDLN CN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)s2)ccn1 ZINC000160388101 508979364 /nfs/dbraw/zinc/97/93/64/508979364.db2.gz GREJTNVCDIAZEI-UHFFFAOYSA-N 0 2 367.496 2.943 20 70 FFIDLN COC(=O)c1coc(S(=O)(=O)[N-]c2cccc3c2C[N@@H+](C(C)C)C3)c1 ZINC000160752602 509028807 /nfs/dbraw/zinc/02/88/07/509028807.db2.gz ORNRFUFJEQEGER-UHFFFAOYSA-N 0 2 364.423 2.591 20 70 FFIDLN COC(=O)c1coc(S(=O)(=O)[N-]c2cccc3c2C[N@H+](C(C)C)C3)c1 ZINC000160752602 509028808 /nfs/dbraw/zinc/02/88/08/509028808.db2.gz ORNRFUFJEQEGER-UHFFFAOYSA-N 0 2 364.423 2.591 20 70 FFIDLN COC(=O)c1c(F)cccc1S(=O)(=O)Nc1nc(C(C)C)cs1 ZINC000160891578 509044017 /nfs/dbraw/zinc/04/40/17/509044017.db2.gz GMDWBXHVNMERDL-UHFFFAOYSA-N 0 2 358.416 2.993 20 70 FFIDLN CCCCc1cc(NS(=O)(=O)c2ccc(C)c(NC(C)=O)c2)[nH]n1 ZINC000159956109 508916520 /nfs/dbraw/zinc/91/65/20/508916520.db2.gz KLXSWPWQTPVRSG-UHFFFAOYSA-N 0 2 350.444 2.820 20 70 FFIDLN CN1CCCc2ccc(S(=O)(=O)Nc3nnc(C(F)F)s3)cc21 ZINC000160476289 508992475 /nfs/dbraw/zinc/99/24/75/508992475.db2.gz NPNCCEIVILTWDB-UHFFFAOYSA-N 0 2 360.411 2.659 20 70 FFIDLN CC1(C)C[C@H]1C(=O)Nc1cccc(S(=O)(=O)Nc2nccs2)c1 ZINC000160552393 509001805 /nfs/dbraw/zinc/00/18/05/509001805.db2.gz VISJWXUJGBJPTG-LBPRGKRZSA-N 0 2 351.453 2.929 20 70 FFIDLN CCc1ccccc1N1CC(=O)C(C(=O)N[C@@H]2CCO[C@H](C3CC3)C2)=N1 ZINC000159389776 508835202 /nfs/dbraw/zinc/83/52/02/508835202.db2.gz URDOIWBFPRVDHN-QAPCUYQASA-N 0 2 355.438 2.828 20 70 FFIDLN CCCCc1cc(NS(=O)(=O)c2ccc(C(=O)OCC)cc2)[nH]n1 ZINC000159940612 508915322 /nfs/dbraw/zinc/91/53/22/508915322.db2.gz XXAXJWBGVCJPRO-UHFFFAOYSA-N 0 2 351.428 2.730 20 70 FFIDLN CNC(=O)c1cccc(NC(=O)C2=NN(c3ccc(F)cc3C)CC2=O)c1 ZINC000160560402 509003749 /nfs/dbraw/zinc/00/37/49/509003749.db2.gz JQABYIRCUJMCRO-UHFFFAOYSA-N 0 2 368.368 2.637 20 70 FFIDLN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(OCC(N)=O)cc2)s1 ZINC000161152414 509078371 /nfs/dbraw/zinc/07/83/71/509078371.db2.gz VXYXTIVZPJGFQP-UHFFFAOYSA-N 0 2 368.480 2.711 20 70 FFIDLN O=C(NCCSCCCO)c1cc(Cl)cc(Br)c1O ZINC000161494427 509121851 /nfs/dbraw/zinc/12/18/51/509121851.db2.gz XTKVQAKKHICNHI-UHFFFAOYSA-N 0 2 368.680 2.654 20 70 FFIDLN CCCCc1cc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)[nH]n1 ZINC000159971940 508919082 /nfs/dbraw/zinc/91/90/82/508919082.db2.gz YUMAPTNOXXFJNG-UHFFFAOYSA-N 0 2 351.428 2.714 20 70 FFIDLN CNC(=O)c1ccc(S(=O)(=O)Nc2cc(F)ccc2OC(F)F)cc1 ZINC000161101842 509072121 /nfs/dbraw/zinc/07/21/21/509072121.db2.gz UGVPJUPGRHDLDO-UHFFFAOYSA-N 0 2 374.340 2.588 20 70 FFIDLN COc1ccsc1S(=O)(=O)Nc1nc(CN2CCCCC2)cs1 ZINC000159518573 508852299 /nfs/dbraw/zinc/85/22/99/508852299.db2.gz INIHRRKJIYUFKQ-UHFFFAOYSA-N 0 2 373.525 3.000 20 70 FFIDLN CCCCc1cc(NS(=O)(=O)c2ccc(F)c(NC(C)=O)c2)[nH]n1 ZINC000159947929 508915620 /nfs/dbraw/zinc/91/56/20/508915620.db2.gz VOGUVJVWTMWTOE-UHFFFAOYSA-N 0 2 354.407 2.651 20 70 FFIDLN CCn1cc(NS(=O)(=O)c2cc(F)c(Br)cc2F)cn1 ZINC000160046388 508929774 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