smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])N1CC[C@@H](NCc2ccc(Cl)cc2Cl)C1 ZINC000218730854 602879316 /nfs/dbraw/zinc/87/93/16/602879316.db2.gz PCYMIFNNYWOFTC-SNVBAGLBSA-N -1 1 289.162 2.835 20 70 CFIDMM COc1cc(NC(=O)c2cc(F)ccc2[O-])ccc1F ZINC000160407967 533015692 /nfs/dbraw/zinc/01/56/92/533015692.db2.gz WXVKTRMUCLVTSS-UHFFFAOYSA-N -1 1 279.242 2.931 20 70 CFIDMM CCCCc1cc([N-]S(=O)(=O)c2ccccc2)[nH]n1 ZINC000159940165 378739225 /nfs/dbraw/zinc/73/92/25/378739225.db2.gz GYMHFRUEMMJJJM-UHFFFAOYSA-N -1 1 279.365 2.553 20 70 CFIDMM CC(C)(C(=O)Nc1n[n-]c(C(F)(F)F)n1)C1CCCC1 ZINC000160814480 378800693 /nfs/dbraw/zinc/80/06/93/378800693.db2.gz WPZRHAARFOJQRI-UHFFFAOYSA-N -1 1 290.289 2.978 20 70 CFIDMM Cc1ccc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)c(C)c1 ZINC000161287069 534212318 /nfs/dbraw/zinc/21/23/18/534212318.db2.gz CMMYQWALNSQWLP-UHFFFAOYSA-N -1 1 295.335 2.949 20 70 CFIDMM COc1ccc2nc(-c3ccc4c(c3)CCO4)[n-]c(=O)c2c1 ZINC000160348851 541412092 /nfs/dbraw/zinc/41/20/92/541412092.db2.gz FBGVNGNXKSXQIB-UHFFFAOYSA-N -1 1 294.310 2.534 20 70 CFIDMM CCCCc1cc([N-]S(=O)(=O)c2cccs2)[nH]n1 ZINC000159940314 378739020 /nfs/dbraw/zinc/73/90/20/378739020.db2.gz XTGMHTJNTCHYDX-UHFFFAOYSA-N -1 1 285.394 2.615 20 70 CFIDMM O=C(N[C@@H]1CCOC2(CCCC2)C1)c1cc(F)ccc1[O-] ZINC000159396742 378707474 /nfs/dbraw/zinc/70/74/74/378707474.db2.gz MOLNVMIHEASUJI-GFCCVEGCSA-N -1 1 293.338 2.753 20 70 CFIDMM CC(C)(C)C1=CCN(C(=O)c2cncc([O-])c2)CC1 ZINC000160990946 378814347 /nfs/dbraw/zinc/81/43/47/378814347.db2.gz OOQAKECRTJLORJ-UHFFFAOYSA-N -1 1 260.337 2.606 20 70 CFIDMM C[C@H]1CCC[C@@H](C(=O)Nc2n[n-]c(C(F)(F)F)n2)C1 ZINC000161462300 322352009 /nfs/dbraw/zinc/35/20/09/322352009.db2.gz QYOFRDXQOWMYOQ-NKWVEPMBSA-N -1 1 276.262 2.588 20 70 CFIDMM CCc1ccc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)cc1 ZINC000161292275 529699199 /nfs/dbraw/zinc/69/91/99/529699199.db2.gz NHWZBWOWIMPOAP-UHFFFAOYSA-N -1 1 295.335 2.895 20 70 CFIDMM CC(C)(C)OC1CCN(C(=O)c2cc(F)ccc2[O-])CC1 ZINC000161007070 378814553 /nfs/dbraw/zinc/81/45/53/378814553.db2.gz BYXPHHLKUUJVII-UHFFFAOYSA-N -1 1 295.354 2.951 20 70 CFIDMM COc1ccc([N-]S(=O)(=O)c2ccccc2C)c(C)n1 ZINC000160684576 322341087 /nfs/dbraw/zinc/34/10/87/322341087.db2.gz LVUIIODQBROBSJ-UHFFFAOYSA-N -1 1 292.360 2.508 20 70 CFIDMM Cc1ccc(-c2n[nH]c(NC(=O)CC3CCCC3)n2)o1 ZINC000160186791 378753994 /nfs/dbraw/zinc/75/39/94/378753994.db2.gz NBZCFYYDFFXAHD-UHFFFAOYSA-N -1 1 274.324 2.892 20 70 CFIDMM Cc1ccc(-c2n[nH]c(NC(=O)C[C@H]3C=CCC3)n2)o1 ZINC000160435971 378772586 /nfs/dbraw/zinc/77/25/86/378772586.db2.gz WVBJLFPFZYRPHG-JTQLQIEISA-N -1 1 272.308 2.668 20 70 CFIDMM CCc1cc(=O)[n-]c(C[N@@H+](C)C2CCCCCC2)n1 ZINC000160611893 322340580 /nfs/dbraw/zinc/34/05/80/322340580.db2.gz KJKAOWPHAHRBOA-UHFFFAOYSA-N -1 1 263.385 2.899 20 70 CFIDMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1cc(O)cc(F)c1 ZINC000161307287 232251435 /nfs/dbraw/zinc/25/14/35/232251435.db2.gz BTIZCJQWEHHSRD-UHFFFAOYSA-N -1 1 299.298 2.780 20 70 CFIDMM Cc1ccc(-c2n[nH]c(NC(=O)C[C@@H]3C=CCC3)n2)o1 ZINC000160436059 378771856 /nfs/dbraw/zinc/77/18/56/378771856.db2.gz WVBJLFPFZYRPHG-SNVBAGLBSA-N -1 1 272.308 2.668 20 70 CFIDMM CCCCc1cc([N-]S(=O)(=O)c2ccc(C)s2)[nH]n1 ZINC000159936324 322330529 /nfs/dbraw/zinc/33/05/29/322330529.db2.gz YOMXTUSMQFJVHR-UHFFFAOYSA-N -1 1 299.421 2.923 20 70 CFIDMM C[C@@H]1CCC[C@H](C(=O)Nc2n[n-]c(C(F)(F)F)n2)C1 ZINC000161461920 322351770 /nfs/dbraw/zinc/35/17/70/322351770.db2.gz QYOFRDXQOWMYOQ-RQJHMYQMSA-N -1 1 276.262 2.588 20 70 CFIDMM CCCc1cc(=O)[n-]c(SCCCCOC)n1 ZINC000217190275 189708235 /nfs/dbraw/zinc/70/82/35/189708235.db2.gz YCPJLERNVXKNQR-UHFFFAOYSA-N -1 1 256.371 2.653 20 70 CFIDMM Cc1c(F)cccc1S(=O)(=O)[N-]c1cc(C(C)C)n[nH]1 ZINC000160653156 378789836 /nfs/dbraw/zinc/78/98/36/378789836.db2.gz VDUGOYXQHBZMDT-UHFFFAOYSA-N -1 1 297.355 2.781 20 70 CFIDMM C[C@@H]1CCC[C@@H](C(=O)Nc2n[n-]c(C(F)(F)F)n2)C1 ZINC000161462185 322351757 /nfs/dbraw/zinc/35/17/57/322351757.db2.gz QYOFRDXQOWMYOQ-RNFRBKRXSA-N -1 1 276.262 2.588 20 70 CFIDMM Cc1ccc(-c2n[nH]c(NC(=O)C3CCCCC3)n2)o1 ZINC000160420183 378770383 /nfs/dbraw/zinc/77/03/83/378770383.db2.gz AWJFWPDYDCMEMI-UHFFFAOYSA-N -1 1 274.324 2.892 20 70 CFIDMM O=C([N-]CCc1c[nH]c2cc(F)ccc12)C(F)(F)F ZINC000218096233 382789270 /nfs/dbraw/zinc/78/92/70/382789270.db2.gz VLLOGRWAKMZBLT-UHFFFAOYSA-N -1 1 274.217 2.528 20 70 CFIDMM CCCCc1cc([N-]S(=O)(=O)c2cccc(F)c2)[nH]n1 ZINC000159954121 378738573 /nfs/dbraw/zinc/73/85/73/378738573.db2.gz RDTDHQLOWRXZOF-UHFFFAOYSA-N -1 1 297.355 2.692 20 70 CFIDMM O=C(N[C@H]1CCOC2(CCCC2)C1)c1cc(F)ccc1[O-] ZINC000159396886 378707323 /nfs/dbraw/zinc/70/73/23/378707323.db2.gz MOLNVMIHEASUJI-LBPRGKRZSA-N -1 1 293.338 2.753 20 70 CFIDMM CCc1cccc(CC(=O)Nc2n[n-]c(C(F)(F)F)n2)c1 ZINC000160505109 322338962 /nfs/dbraw/zinc/33/89/62/322338962.db2.gz AWOJBKZSOBORFR-UHFFFAOYSA-N -1 1 298.268 2.567 20 70 CFIDMM CCc1ccc(CC(=O)Nc2n[n-]c(C(F)(F)F)n2)cc1 ZINC000161458209 523910003 /nfs/dbraw/zinc/91/00/03/523910003.db2.gz MXZCSWQLTRQZSX-UHFFFAOYSA-N -1 1 298.268 2.567 20 70 CFIDMM Cc1ccc(O)c(C[N@H+](C)Cc2ccccc2F)n1 ZINC000160726214 378792914 /nfs/dbraw/zinc/79/29/14/378792914.db2.gz JXLODFDAVLHBEQ-UHFFFAOYSA-N -1 1 260.312 2.867 20 70 CFIDMM Cc1ccc2nc(-c3ccc4c(c3)ncn4C)[n-]c(=O)c2c1 ZINC000160344619 281149246 /nfs/dbraw/zinc/14/92/46/281149246.db2.gz BFDTVGCAAVXKIS-UHFFFAOYSA-N -1 1 290.326 2.785 20 70 CFIDMM Cc1ccc(-c2n[nH]c(NC(=O)CCC(C)C)n2)o1 ZINC000160286420 378762355 /nfs/dbraw/zinc/76/23/55/378762355.db2.gz BGGXKIWUYUFWLM-UHFFFAOYSA-N -1 1 262.313 2.748 20 70 CFIDMM O=S(=O)([N-]CC1(C2CC2)CC1)c1cc2ccccc2o1 ZINC000160160789 322333700 /nfs/dbraw/zinc/33/37/00/322333700.db2.gz JRHGGQGJMGSEMC-UHFFFAOYSA-N -1 1 291.372 2.901 20 70 CFIDMM Cc1cc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)ccc1F ZINC000161284379 232250942 /nfs/dbraw/zinc/25/09/42/232250942.db2.gz HHDWLHKCNGNOHI-UHFFFAOYSA-N -1 1 299.298 2.780 20 70 CFIDMM CCCCc1cc([N-]S(=O)(=O)c2ccccc2C)[nH]n1 ZINC000159961893 322330982 /nfs/dbraw/zinc/33/09/82/322330982.db2.gz AYPYFTMCAVFTDD-UHFFFAOYSA-N -1 1 293.392 2.862 20 70 CFIDMM COc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c(C)n1 ZINC000160663572 322341417 /nfs/dbraw/zinc/34/14/17/322341417.db2.gz IRGGNMBUMBYTRL-UHFFFAOYSA-N -1 1 292.360 2.508 20 70 CFIDMM Cc1cc(F)cc(S(=O)(=O)[N-]c2cc(C(C)C)n[nH]2)c1 ZINC000160643820 378788550 /nfs/dbraw/zinc/78/85/50/378788550.db2.gz ZKCNUONOSPAMJB-UHFFFAOYSA-N -1 1 297.355 2.781 20 70 CFIDMM Cc1nnc([C@@H](C)O[N-]C(=O)CCCc2ccccc2)o1 ZINC000160784981 378799039 /nfs/dbraw/zinc/79/90/39/378799039.db2.gz OYABYFOSVBYNSR-LLVKDONJSA-N -1 1 289.335 2.510 20 70 CFIDMM C[C@H]1CCC[C@H](C(=O)Nc2n[n-]c(C(F)(F)F)n2)C1 ZINC000161462048 322351681 /nfs/dbraw/zinc/35/16/81/322351681.db2.gz QYOFRDXQOWMYOQ-BQBZGAKWSA-N -1 1 276.262 2.588 20 70 CFIDMM O=C(N[C@@H]1[C@H]2Cc3ccccc3[C@@H]12)c1cc(F)ccc1[O-] ZINC000160614148 534782427 /nfs/dbraw/zinc/78/24/27/534782427.db2.gz HSWYAUPIOJIWSC-NUEKZKHPSA-N -1 1 283.302 2.599 20 70 CFIDMM CCCCc1cc([N-]S(=O)(=O)c2ccc(C)cc2)[nH]n1 ZINC000159969947 322331128 /nfs/dbraw/zinc/33/11/28/322331128.db2.gz OHODYQNQCJWMGH-UHFFFAOYSA-N -1 1 293.392 2.862 20 70 CFIDMM Cc1n[nH]c([N-]S(=O)(=O)c2cccc(C(C)C)c2)c1C ZINC000160494121 322338767 /nfs/dbraw/zinc/33/87/67/322338767.db2.gz CHMRMSZQDSWOLI-UHFFFAOYSA-N -1 1 293.392 2.951 20 70 CFIDMM COc1cc(NC(=O)c2ccccc2[O-])ccc1F ZINC000160407023 232248532 /nfs/dbraw/zinc/24/85/32/232248532.db2.gz YUMOGJAUTHZDDF-UHFFFAOYSA-N -1 1 261.252 2.792 20 70 CFIDMM COCC[N@@H+](Cc1ccccc1)Cc1nc(C)ccc1O ZINC000160441340 378772108 /nfs/dbraw/zinc/77/21/08/378772108.db2.gz WIDAYTPTUJVMJT-UHFFFAOYSA-N -1 1 286.375 2.744 20 70 CFIDMM O=c1nc(-c2ccc3c(c2)CCO3)[n-]c2ccsc21 ZINC000160327610 285194281 /nfs/dbraw/zinc/19/42/81/285194281.db2.gz ROGAHYJJJKSWMB-UHFFFAOYSA-N -1 1 270.313 2.587 20 70 CFIDMM CN(Cc1cccn1C)C(=O)c1ccc(Cl)cc1[O-] ZINC000160514019 394366436 /nfs/dbraw/zinc/36/64/36/394366436.db2.gz KHOSDUBBYZTDKJ-UHFFFAOYSA-N -1 1 278.739 2.656 20 70 CFIDMM O=S(=O)([N-]c1cccc(OCCF)c1)c1ccccc1 ZINC000161192013 322348544 /nfs/dbraw/zinc/34/85/44/322348544.db2.gz ZXOICOHKXRACQB-UHFFFAOYSA-N -1 1 295.335 2.836 20 70 CFIDMM COc1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1F ZINC000160240313 522757472 /nfs/dbraw/zinc/75/74/72/522757472.db2.gz QIJQUWKIGWXWIT-UHFFFAOYSA-N -1 1 299.298 2.774 20 70 CFIDMM CC1(O)CCN(C(=O)c2cc3ccccc3cc2[O-])CC1 ZINC000161381403 378843289 /nfs/dbraw/zinc/84/32/89/378843289.db2.gz HJACFVPYRFOPQF-UHFFFAOYSA-N -1 1 285.343 2.532 20 70 CFIDMM O=C(NCC1(CCO)CCC1)c1ccc2ccccc2c1[O-] ZINC000160115358 232246894 /nfs/dbraw/zinc/24/68/94/232246894.db2.gz MKJDLXKNWOTJJE-UHFFFAOYSA-N -1 1 299.370 2.828 20 70 CFIDMM COc1ccc(C(=O)Nc2ccc(F)c(OC)c2)c([O-])c1 ZINC000160407178 232248270 /nfs/dbraw/zinc/24/82/70/232248270.db2.gz OQYXYVIKUZJRDS-UHFFFAOYSA-N -1 1 291.278 2.801 20 70 CFIDMM COc1ccc(N(C)C(=O)c2ccccc2[O-])cc1F ZINC000159797381 322328572 /nfs/dbraw/zinc/32/85/72/322328572.db2.gz MIIHLJQSQYPXEJ-UHFFFAOYSA-N -1 1 275.279 2.817 20 70 CFIDMM O=C(NCCc1cc2ccccc2[nH]1)c1cc(F)ccc1[O-] ZINC000159671715 232246121 /nfs/dbraw/zinc/24/61/21/232246121.db2.gz OYFOGKLPFACQNM-UHFFFAOYSA-N -1 1 298.317 2.985 20 70 CFIDMM CC(C)(C)C1=CCN(C(=O)c2ncccc2[O-])CC1 ZINC000160991273 378814531 /nfs/dbraw/zinc/81/45/31/378814531.db2.gz BWBSGIVKVWVHLS-UHFFFAOYSA-N -1 1 260.337 2.606 20 70 CFIDMM Cc1n[nH]c([N-]S(=O)(=O)c2ccc(C)c(Cl)c2)c1C ZINC000160487740 322338687 /nfs/dbraw/zinc/33/86/87/322338687.db2.gz AFYBVDHUMUOQDL-UHFFFAOYSA-N -1 1 299.783 2.789 20 70 CFIDMM CC(C)C[C@H]1CCCN(C(=O)c2ncccc2[O-])C1 ZINC000161056523 277495773 /nfs/dbraw/zinc/49/57/73/277495773.db2.gz MMZWRBDVOJULFS-GFCCVEGCSA-N -1 1 262.353 2.686 20 70 CFIDMM Cc1ccc(-c2n[nH]c(NC(=O)CC(C)(C)C)n2)o1 ZINC000160420452 378770494 /nfs/dbraw/zinc/77/04/94/378770494.db2.gz VPZVVPRBWUHLIJ-UHFFFAOYSA-N -1 1 262.313 2.748 20 70 CFIDMM Cc1ccc(-c2n[nH]c(NC(=O)CCC3CC3)n2)o1 ZINC000160442421 378772142 /nfs/dbraw/zinc/77/21/42/378772142.db2.gz HYXXTJCHYOSFMI-UHFFFAOYSA-N -1 1 260.297 2.502 20 70 CFIDMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(O)cc(F)c2)c1 ZINC000161299379 533709106 /nfs/dbraw/zinc/70/91/06/533709106.db2.gz UEDJWGJJAJONBC-UHFFFAOYSA-N -1 1 295.335 2.949 20 70 CFIDMM CSc1ccc(S(=O)(=O)[N-]c2[nH]nc(C)c2C)cc1 ZINC000160473462 541426306 /nfs/dbraw/zinc/42/63/06/541426306.db2.gz RRJZBHXFLHYOPO-UHFFFAOYSA-N -1 1 297.405 2.549 20 70 CFIDMM CC1(O)CCN(C(=O)c2ccc3ccccc3c2[O-])CC1 ZINC000161382074 378843226 /nfs/dbraw/zinc/84/32/26/378843226.db2.gz SLHXYVPIJPRKML-UHFFFAOYSA-N -1 1 285.343 2.532 20 70 CFIDMM COc1ccc(N(C)C(=O)c2ccc(O)cc2[O-])cc1F ZINC000159614762 533979524 /nfs/dbraw/zinc/97/95/24/533979524.db2.gz NRLGBFYYJCYDLF-UHFFFAOYSA-N -1 1 291.278 2.522 20 70 CFIDMM Cc1nc(CCNC(=O)c2cc(F)ccc2[O-])sc1C ZINC000160094176 378748916 /nfs/dbraw/zinc/74/89/16/378748916.db2.gz BPIGNEIXYYLKMM-UHFFFAOYSA-N -1 1 294.351 2.577 20 70 CFIDMM CCc1cccc(S(=O)(=O)[N-]c2cc(C(C)C)n[nH]2)c1 ZINC000160650910 378789519 /nfs/dbraw/zinc/78/95/19/378789519.db2.gz DLGFIAKTZCQIPW-UHFFFAOYSA-N -1 1 293.392 2.896 20 70 CFIDMM Cc1nnc([C@H](C)O[N-]C(=O)CCCc2ccccc2)o1 ZINC000160785107 378797847 /nfs/dbraw/zinc/79/78/47/378797847.db2.gz OYABYFOSVBYNSR-NSHDSACASA-N -1 1 289.335 2.510 20 70 CFIDMM Cc1ccc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)cc1C ZINC000161298037 534212796 /nfs/dbraw/zinc/21/27/96/534212796.db2.gz XDXDPQHWKKJEGG-UHFFFAOYSA-N -1 1 295.335 2.949 20 70 CFIDMM CCCCc1cc([N-]S(=O)(=O)c2ccc(F)cc2)[nH]n1 ZINC000159940012 378738924 /nfs/dbraw/zinc/73/89/24/378738924.db2.gz QJGSRIGYKYBRHS-UHFFFAOYSA-N -1 1 297.355 2.692 20 70 CFIDMM CN(Cc1cccn1C)C(=O)c1cc(Cl)ccc1[O-] ZINC000160594360 322339918 /nfs/dbraw/zinc/33/99/18/322339918.db2.gz ZVCCUWVXEBJAJL-UHFFFAOYSA-N -1 1 278.739 2.656 20 70 CFIDMM O=C(c1cc(F)ccc1[O-])N1CC=C(C(F)(F)F)CC1 ZINC000160599244 378784554 /nfs/dbraw/zinc/78/45/54/378784554.db2.gz QEKOHNLNLBKLOF-UHFFFAOYSA-N -1 1 289.228 2.866 20 70 CFIDMM Cc1ccc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)cc1 ZINC000161285058 322349690 /nfs/dbraw/zinc/34/96/90/322349690.db2.gz JQUCQTAJKHRKQQ-UHFFFAOYSA-N -1 1 281.308 2.641 20 70 CFIDMM O=S(=O)(CCC1CC1)[N-]c1nccc2sccc21 ZINC000160906818 527170712 /nfs/dbraw/zinc/17/07/12/527170712.db2.gz HKJZXCNCKUJGNT-UHFFFAOYSA-N -1 1 282.390 2.838 20 70 CFIDMM CCn1cc(S(=O)(=O)[N-]c2c(C)cccc2Cl)cn1 ZINC000161073673 378819442 /nfs/dbraw/zinc/81/94/42/378819442.db2.gz HJSXSZTWLIZWGS-UHFFFAOYSA-N -1 1 299.783 2.666 20 70 CFIDMM CC(C)C[C@@H]1CCCN(C(=O)c2ncccc2[O-])C1 ZINC000161056425 277449861 /nfs/dbraw/zinc/44/98/61/277449861.db2.gz MMZWRBDVOJULFS-LBPRGKRZSA-N -1 1 262.353 2.686 20 70 CFIDMM CC(C)N(C)C(=O)c1ccc(Br)c([O-])c1 ZINC000159521872 322323844 /nfs/dbraw/zinc/32/38/44/322323844.db2.gz LTFSGOCITRRZDL-UHFFFAOYSA-N -1 1 272.142 2.635 20 70 CFIDMM O=C(NCCc1cccc(O)c1)c1ccc(Cl)cc1[O-] ZINC000160164669 232247290 /nfs/dbraw/zinc/24/72/90/232247290.db2.gz QRURBHIQLWVABH-UHFFFAOYSA-N -1 1 291.734 2.724 20 70 CFIDMM O=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)c1cc(F)ccc1[O-] ZINC000160614275 232248459 /nfs/dbraw/zinc/24/84/59/232248459.db2.gz HSWYAUPIOJIWSC-VNQPRFMTSA-N -1 1 283.302 2.599 20 70 CFIDMM CCOC(=O)c1cccc(NC(=O)c2ccccc2[O-])c1 ZINC000218398611 397621008 /nfs/dbraw/zinc/62/10/08/397621008.db2.gz TXKUQLGGACEPCZ-UHFFFAOYSA-N -1 1 285.299 2.821 20 70 CFIDMM