smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ncc2c(n1)CCC[C@@H]2NC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000737501834 945084468 /nfs/dbraw/zinc/08/44/68/945084468.db2.gz UYJWWZMSEDYGPL-HNNXBMFYSA-N 0 0 365.401 1.669 20 50 FDGDRN N#Cc1ccc(CNC(=O)NNc2cccc(-c3nn[nH]n3)c2)c(F)c1 ZINC000737717559 945117289 /nfs/dbraw/zinc/11/72/89/945117289.db2.gz FUOTZZRMYCTOKB-UHFFFAOYSA-N 0 0 352.333 1.704 20 50 FDGDRN O=C(C=CC1CCCCC1)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000737800569 945128259 /nfs/dbraw/zinc/12/82/59/945128259.db2.gz ZIMZWLCCQCJVHO-IZZDOVSWSA-N 0 0 370.413 1.529 20 50 FDGDRN O=C(CCC(=O)c1ccccc1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737822146 945131571 /nfs/dbraw/zinc/13/15/71/945131571.db2.gz SXFZAJKNTSTQJW-UHFFFAOYSA-N 0 0 364.365 1.291 20 50 FDGDRN O=C(COc1ccc(-c2nn[nH]n2)cc1)NNC(=O)CC1=CCCCC1 ZINC000737919211 945153510 /nfs/dbraw/zinc/15/35/10/945153510.db2.gz QKDPCCYIAGEDIB-UHFFFAOYSA-N 0 0 356.386 1.283 20 50 FDGDRN O=C(CSc1ccc(-c2nn[nH]n2)cc1)NNC(=O)c1cccs1 ZINC000737942094 945162676 /nfs/dbraw/zinc/16/26/76/945162676.db2.gz UOTFATCXUJQLCX-UHFFFAOYSA-N 0 0 360.424 1.482 20 50 FDGDRN O=C(CSc1ccc(O)cc1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737948820 945165071 /nfs/dbraw/zinc/16/50/71/945165071.db2.gz ZQEJSFHRXYLNBM-UHFFFAOYSA-N 0 0 370.394 1.126 20 50 FDGDRN O=C(NCc1ccc(-c2nn[nH]n2)cc1F)NNC(=O)c1ccccc1 ZINC000738098752 945186363 /nfs/dbraw/zinc/18/63/63/945186363.db2.gz BMVWIIKSUPELPY-UHFFFAOYSA-N 0 0 355.333 1.150 20 50 FDGDRN O=C(NNC(=O)[C@H]1CSc2ccccc21)c1ccc(-c2nn[nH]n2)cc1 ZINC000738129655 945203596 /nfs/dbraw/zinc/20/35/96/945203596.db2.gz GIERAPCIOSLDTO-ZDUSSCGKSA-N 0 0 366.406 1.517 20 50 FDGDRN O=C(NNC(=O)c1cccc2ncccc21)c1cccc(-c2nn[nH]n2)c1 ZINC000738134706 945222623 /nfs/dbraw/zinc/22/26/23/945222623.db2.gz RFVHMVUITQQUKR-UHFFFAOYSA-N 0 0 359.349 1.490 20 50 FDGDRN O=C(NNc1ncccc1C(F)(F)F)c1ccc(-c2nn[nH]n2)nc1 ZINC000738136292 945233116 /nfs/dbraw/zinc/23/31/16/945233116.db2.gz DHEQQLHPJAGMFE-UHFFFAOYSA-N 0 0 350.264 1.432 20 50 FDGDRN CC(C)CC1(CNC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000820062189 945341966 /nfs/dbraw/zinc/34/19/66/945341966.db2.gz JAWQEHSAINGSNA-UHFFFAOYSA-N 0 0 357.418 1.637 20 50 FDGDRN CC(=NNC(=O)NC(C)C)c1cnn(-c2ccc(-c3nn[nH]n3)cc2)c1C ZINC000735449056 944656525 /nfs/dbraw/zinc/65/65/25/944656525.db2.gz VCYCYLHYNGPLMK-UHFFFAOYSA-N 0 0 367.417 1.792 20 50 FDGDRN C[C@H](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(F)cc1 ZINC000735978231 944730767 /nfs/dbraw/zinc/73/07/67/944730767.db2.gz ZTNFUBHAYAJQIG-LLVKDONJSA-N 0 0 368.372 1.961 20 50 FDGDRN CC[C@@H](Cc1ccccc1)C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736353578 944806677 /nfs/dbraw/zinc/80/66/77/944806677.db2.gz OKUGCHYTLZZUBB-AWEZNQCLSA-N 0 0 364.409 1.897 20 50 FDGDRN CCN(CCC(F)(F)F)C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736538057 944840237 /nfs/dbraw/zinc/84/02/37/944840237.db2.gz RQRRCHXKAOMBLQ-UHFFFAOYSA-N 0 0 371.323 1.495 20 50 FDGDRN CCN(Cc1ccoc1)C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736557102 944844464 /nfs/dbraw/zinc/84/44/64/944844464.db2.gz WPBUMDOMIBGBSQ-UHFFFAOYSA-N 0 0 355.358 1.336 20 50 FDGDRN CSc1ccc(C)c(C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)c1 ZINC000737193849 944980452 /nfs/dbraw/zinc/98/04/52/944980452.db2.gz XHCVHXUNBHVOCF-UHFFFAOYSA-N 0 0 368.422 1.972 20 50 FDGDRN Cc1c(C=C(C#N)C(=O)OCC2CCOCC2)cc(-c2nn[nH]n2)n1C ZINC000737211101 944984719 /nfs/dbraw/zinc/98/47/19/944984719.db2.gz APTOSQSFBNNNRX-AUWJEWJLSA-N 0 0 356.386 1.390 20 50 FDGDRN Cc1c(C=C(C#N)C(=O)NNC(=O)CCC(C)C)cc(-c2nn[nH]n2)n1C ZINC000737212048 944990823 /nfs/dbraw/zinc/99/08/23/944990823.db2.gz HHZWLCVZPQDEOF-QPEQYQDCSA-N 0 0 370.417 1.004 20 50 FDGDRN Cc1cc(O)c(C=NNC(=O)COc2ccccc2-c2nn[nH]n2)cc1C ZINC000737280942 945028207 /nfs/dbraw/zinc/02/82/07/945028207.db2.gz XJAJBASMQDNPHU-UHFFFAOYSA-N 0 0 366.381 1.718 20 50 FDGDRN Cc1cccc(C)c1NCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000737388778 945053491 /nfs/dbraw/zinc/05/34/91/945053491.db2.gz FJWNWHPOMCRNCO-UHFFFAOYSA-N 0 0 365.397 1.357 20 50 FDGDRN CC[C@@H](C(=O)NNC(=O)Cc1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000820841976 945568602 /nfs/dbraw/zinc/56/86/02/945568602.db2.gz HPEMYFIAUGQWSW-MRXNPFEDSA-N 0 0 364.409 1.750 20 50 FDGDRN CCCN(CC(C)(C)O)C(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000821088446 945634218 /nfs/dbraw/zinc/63/42/18/945634218.db2.gz OMDAAQQNXXMKET-ZSOIEALJSA-N 0 0 371.445 1.430 20 50 FDGDRN CCCn1cc(NC(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)cn1 ZINC000821147460 945642782 /nfs/dbraw/zinc/64/27/82/945642782.db2.gz GOYQEYJURSSFNL-MLPAPPSSSA-N 0 0 365.401 1.666 20 50 FDGDRN CCc1cnc(COC(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)o1 ZINC000821499861 945708908 /nfs/dbraw/zinc/70/89/08/945708908.db2.gz SUZXVHQRGIHHMT-XGICHPGQSA-N 0 0 367.369 1.714 20 50 FDGDRN COC(=O)[C@H](NNC(=O)CC1CCCC1)c1cccc(-c2nn[nH]n2)c1 ZINC000821645445 945772110 /nfs/dbraw/zinc/77/21/10/945772110.db2.gz ZSGJQBJGQWTOQU-OAHLLOKOSA-N 0 0 358.402 1.282 20 50 FDGDRN Cc1c(C=C(C#N)C(=O)NCC2(C)CCOCC2)cc(-c2nn[nH]n2)n1C ZINC000822027137 945928056 /nfs/dbraw/zinc/92/80/56/945928056.db2.gz DMBFJFGGEANVQY-RIYZIHGNSA-N 0 0 369.429 1.354 20 50 FDGDRN Cc1cc(C=NNC(=O)COc2ccccc2-c2nn[nH]n2)cnc1Cl ZINC000822198943 945986291 /nfs/dbraw/zinc/98/62/91/945986291.db2.gz PDQFLRJMEJQETA-UHFFFAOYSA-N 0 0 371.788 1.753 20 50 FDGDRN Cc1ccc(NNC(=O)NCCOc2ccc(-c3nn[nH]n3)cc2)nc1 ZINC000822258661 946032573 /nfs/dbraw/zinc/03/25/73/946032573.db2.gz ADGIYAKZIUQJSE-UHFFFAOYSA-N 0 0 354.374 1.275 20 50 FDGDRN Cc1cccc(C(=O)NNC(=O)CSc2ccc(-c3nn[nH]n3)cn2)c1 ZINC000822284088 946042078 /nfs/dbraw/zinc/04/20/78/946042078.db2.gz JEHXMDQNYCDYKM-UHFFFAOYSA-N 0 0 369.410 1.123 20 50 FDGDRN Cc1ccc2c(c1)[C@@H](NC(=O)NNc1cccc(-c3nn[nH]n3)c1)CO2 ZINC000822275618 946043500 /nfs/dbraw/zinc/04/35/00/946043500.db2.gz XGMUDDCVCFWMDU-AWEZNQCLSA-N 0 0 351.370 1.935 20 50 FDGDRN Cc1cccc(C)c1CNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822294390 946048176 /nfs/dbraw/zinc/04/81/76/946048176.db2.gz ZCINIKXEPAHRHR-UHFFFAOYSA-N 0 0 365.397 1.628 20 50 FDGDRN Cc1cccc(NC(=S)NNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)c1C ZINC000822323423 946050780 /nfs/dbraw/zinc/05/07/80/946050780.db2.gz GPWNGCSPSZAKBV-UHFFFAOYSA-N 0 0 356.415 1.443 20 50 FDGDRN O=C(CCOc1ccccc1)NNC(=O)Cc1cccc(-c2nn[nH]n2)c1 ZINC000822974669 946243625 /nfs/dbraw/zinc/24/36/25/946243625.db2.gz YEAWMRAFZSYFDN-UHFFFAOYSA-N 0 0 366.381 1.026 20 50 FDGDRN O=C(Cc1ccc(F)cc1Cl)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000823082578 946305785 /nfs/dbraw/zinc/30/57/85/946305785.db2.gz KPIFTHVJBAXUAV-UHFFFAOYSA-N 0 0 374.763 1.663 20 50 FDGDRN O=C(Cc1cccc(-c2nn[nH]n2)c1)NNC(=O)NCCc1cccs1 ZINC000823104477 946311371 /nfs/dbraw/zinc/31/13/71/946311371.db2.gz XONYFYPNGOGQQF-UHFFFAOYSA-N 0 0 371.426 1.044 20 50 FDGDRN O=C(NCCCC(F)(F)F)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000823188031 946339346 /nfs/dbraw/zinc/33/93/46/946339346.db2.gz SUZLTIXPJBOINX-UHFFFAOYSA-N 0 0 357.296 1.153 20 50 FDGDRN O=C(NCc1cc(-c2nn[nH]n2)ccc1F)NNc1ccc(Cl)nc1 ZINC000823238493 946353058 /nfs/dbraw/zinc/35/30/58/946353058.db2.gz OAPDTCXFYZJROX-UHFFFAOYSA-N 0 0 362.756 1.881 20 50 FDGDRN O=C(NNC(=O)[C@@H]1C[C@H]1Cc1ccccc1)c1cccc(-c2nn[nH]n2)c1 ZINC000823273694 946385390 /nfs/dbraw/zinc/38/53/90/946385390.db2.gz UGEWADWBRDBJCD-HZPDHXFCSA-N 0 0 362.393 1.507 20 50 FDGDRN O=C(NNC(=O)c1ccc(F)c(Cl)c1)c1cccc(-c2nn[nH]n2)c1 ZINC000823277150 946396116 /nfs/dbraw/zinc/39/61/16/946396116.db2.gz GAOGFUSLVAQELW-UHFFFAOYSA-N 0 0 360.736 1.734 20 50 FDGDRN O=S(=O)(CBr)NC1(c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000826483891 948400082 /nfs/dbraw/zinc/40/00/82/948400082.db2.gz DSZRMCZPHXMIRP-UHFFFAOYSA-N 0 0 358.221 1.128 20 50 FDGDRN O=S(=O)(CBr)N(Cc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC000826484161 948400513 /nfs/dbraw/zinc/40/05/13/948400513.db2.gz PZOSYQQJGHNVAP-UHFFFAOYSA-N 0 0 372.248 1.513 20 50 FDGDRN C[C@H](Cc1ccc(-c2nn[nH]n2)cc1)C(=O)NNc1ccncc1Cl ZINC001575188903 952451659 /nfs/dbraw/zinc/45/16/59/952451659.db2.gz KVKKDBKSXDRGTG-SNVBAGLBSA-N 0 0 357.805 1.659 20 50 FDGDRN CCc1sc(C(=O)NNC(=O)C[NH2+]C2(C(=O)[O-])CCCC2)cc1C ZINC000818357493 955395807 /nfs/dbraw/zinc/39/58/07/955395807.db2.gz SBEFXUUMFNZEPE-UHFFFAOYSA-N 0 0 353.444 1.367 20 50 FDGDRN CCOc1ccc(/C=C(/C#N)C(=O)N2CC[N@H+](C)C[C@H](C(=O)[O-])C2)cc1 ZINC001597082136 986630921 /nfs/dbraw/zinc/63/09/21/986630921.db2.gz WWRWTFCAEMTZTP-IZNAZMGOSA-N 0 0 357.410 1.467 20 50 FDGDRN CCc1sc(C(=O)NNC(=O)C[N@@H+]2C[C@@H](C)[C@H](CC(=O)[O-])C2)cc1C ZINC001597818169 989451829 /nfs/dbraw/zinc/45/18/29/989451829.db2.gz MHJWVZDHTSJOIV-VXGBXAGGSA-N 0 0 367.471 1.423 20 50 FDGDRN C[NH+](C)CCn1ccc(NC(=O)NNc2ccc(C(=O)[O-])cc2F)n1 ZINC001598244590 990997851 /nfs/dbraw/zinc/99/78/51/990997851.db2.gz SHQUSTIRNDBQLL-UHFFFAOYSA-N 0 0 350.354 1.431 20 50 FDGDRN C[C@H](NC(=O)CC1CCCCC1)C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000824479116 607344980 /nfs/dbraw/zinc/34/49/80/607344980.db2.gz LKDIWUHLLKHXKU-LBPRGKRZSA-N 0 0 371.445 1.785 20 50 FDGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@@H]1CCCN1Cc1ccccn1 ZINC000826446312 607349682 /nfs/dbraw/zinc/34/96/82/607349682.db2.gz HCMQQBKNWUOESC-INIZCTEOSA-N 0 0 364.413 1.369 20 50 FDGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1cc(F)cc2nccnc21 ZINC000826447155 607351032 /nfs/dbraw/zinc/35/10/32/607351032.db2.gz QHQSYDGETGWSKG-UHFFFAOYSA-N 0 0 350.317 1.706 20 50 FDGDRN CCC(=O)Nc1cccc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)c1 ZINC000825035285 607351412 /nfs/dbraw/zinc/35/14/12/607351412.db2.gz ZKSPJEXVKPUGTR-UHFFFAOYSA-N 0 0 351.370 1.972 20 50 FDGDRN O=C(Cc1cc2ccccc2[nH]c1=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826421541 607356736 /nfs/dbraw/zinc/35/67/36/607356736.db2.gz MQWWRNHFVSPWEF-UHFFFAOYSA-N 0 0 361.365 1.806 20 50 FDGDRN Cc1nc(NC2CC2)sc1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826327065 607463787 /nfs/dbraw/zinc/46/37/87/607463787.db2.gz QQSSQGURXZKEQQ-UHFFFAOYSA-N 0 0 356.415 1.963 20 50 FDGDRN Cc1ccc(OCC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2C)cc1 ZINC000826292483 607648426 /nfs/dbraw/zinc/64/84/26/607648426.db2.gz WMGGMJMUOZVWQW-UHFFFAOYSA-N 0 0 366.381 1.324 20 50 FDGDRN Cc1ccsc1[C@H]1C[C@H]1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826316176 607685346 /nfs/dbraw/zinc/68/53/46/607685346.db2.gz GFVBRSJQWMQVMP-QWHCGFSZSA-N 0 0 368.422 1.801 20 50 FDGDRN CC(=O)N[C@@H](CC(=O)NNc1cccc(-c2nn[nH]n2)c1)c1cccs1 ZINC000823989092 607712732 /nfs/dbraw/zinc/71/27/32/607712732.db2.gz MLTMERKTGALOMJ-ZDUSSCGKSA-N 0 0 371.426 1.639 20 50 FDGDRN CN(C)c1ccc(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)c(F)c1 ZINC000825875314 607712921 /nfs/dbraw/zinc/71/29/21/607712921.db2.gz JVGLGGFOUPCXLQ-UHFFFAOYSA-N 0 0 369.360 1.147 20 50 FDGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1cc2c([nH]c1=O)CCCC2=O ZINC000826480727 607714696 /nfs/dbraw/zinc/71/46/96/607714696.db2.gz NXVJDJQSTPLYJP-UHFFFAOYSA-N 0 0 365.353 1.243 20 50 FDGDRN COc1cccc(CO[C@@H](C)C(=O)NNc2cccc(-c3nn[nH]n3)c2)c1 ZINC000826217127 607717004 /nfs/dbraw/zinc/71/70/04/607717004.db2.gz ZITNTSTZUCATEM-LBPRGKRZSA-N 0 0 368.397 1.924 20 50 FDGDRN CC[S@@](=O)c1ccccc1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825668770 607717364 /nfs/dbraw/zinc/71/73/64/607717364.db2.gz JWAHWGUIJFGIRM-RUZDIDTESA-N 0 0 356.411 1.751 20 50 FDGDRN CCC(CC)[C@@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)N1CCOCC1 ZINC000825097020 607724324 /nfs/dbraw/zinc/72/43/24/607724324.db2.gz SGXAWQJVKNIGBG-INIZCTEOSA-N 0 0 373.461 1.447 20 50 FDGDRN Cc1nn(C(F)F)c(C)c1CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826332943 607724852 /nfs/dbraw/zinc/72/48/52/607724852.db2.gz NWMKDBSUMFAGJL-UHFFFAOYSA-N 0 0 362.344 1.761 20 50 FDGDRN COc1cccc(COCC(=O)NNc2cccc(-c3nn[nH]n3)c2)c1 ZINC000826216496 607725739 /nfs/dbraw/zinc/72/57/39/607725739.db2.gz BAQKOMOHIYFOGB-UHFFFAOYSA-N 0 0 354.370 1.535 20 50 FDGDRN CC(C)(C)C(=O)N1CCC[C@@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000824064194 607726925 /nfs/dbraw/zinc/72/69/25/607726925.db2.gz AVGIIERXWZYYQD-CYBMUJFWSA-N 0 0 371.445 1.595 20 50 FDGDRN Cc1cccc(NC(=O)NCC(=O)NNc2cccc(-c3nn[nH]n3)c2)c1 ZINC000826299502 607730227 /nfs/dbraw/zinc/73/02/27/607730227.db2.gz HTPNWYQEPJUEFY-UHFFFAOYSA-N 0 0 366.385 1.440 20 50 FDGDRN 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