smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)c1ccc([C@@H]([NH2+]Cc2c[nH+]c[nH]2)C(C)C)cc1 ZINC000171127571 335055874 /nfs/dbraw/zinc/05/58/74/335055874.db2.gz ZMGGGNBQZRFYMB-KSSFIOAISA-N 0 2 285.435 4.410 20 0 CIADLN Cc1ccc(N[C@H](C)c2ccc(F)cc2OC(F)F)cn1 ZINC000347121506 226033836 /nfs/dbraw/zinc/03/38/36/226033836.db2.gz GCLHGUGDSJRYIU-SNVBAGLBSA-N 0 2 296.292 4.304 20 0 CIADLN Cc1ccc(N[C@H]2CCCOc3cc4c(cc32)CCC4)cn1 ZINC000347124237 226034334 /nfs/dbraw/zinc/03/43/34/226034334.db2.gz FVUOSWWSFNOHFO-SFHVURJKSA-N 0 2 294.398 4.205 20 0 CIADLN Cc1ccc(N[C@@H](C)c2ccc(F)cc2OC(F)F)cn1 ZINC000347121503 226034357 /nfs/dbraw/zinc/03/43/57/226034357.db2.gz GCLHGUGDSJRYIU-JTQLQIEISA-N 0 2 296.292 4.304 20 0 CIADLN C[C@@H]([NH2+][C@@H](C)c1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000126180253 260345898 /nfs/dbraw/zinc/34/58/98/260345898.db2.gz QRASRITYABREDV-JKSUJKDBSA-N 0 2 291.398 4.284 20 0 CIADLN CC[C@@H](C)C(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl ZINC000156594493 261127399 /nfs/dbraw/zinc/12/73/99/261127399.db2.gz NZNSMVOMVJTRLZ-RXMQYKEDSA-N 0 2 296.581 4.337 20 0 CIADLN Cc1nc(=N[C@@H](C)c2ccc(-c3ccccc3)cc2)s[nH]1 ZINC000462917705 331335222 /nfs/dbraw/zinc/33/52/22/331335222.db2.gz YAVLTIJGZGXCPX-LBPRGKRZSA-N 0 2 295.411 4.109 20 0 CIADLN CCC[C@H](C)CC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000501977672 332644344 /nfs/dbraw/zinc/64/43/44/332644344.db2.gz JGKAYFCKIYCLIF-QMMMGPOBSA-N 0 2 290.190 4.464 20 0 CIADLN CC[C@@H](C)CC(=O)Nc1cc(Cl)cc(Cl)c1O ZINC000233989822 333356907 /nfs/dbraw/zinc/35/69/07/333356907.db2.gz IIHKECYSCDNMMG-SSDOTTSWSA-N 0 2 276.163 4.074 20 0 CIADLN CCC[C@@H](C)C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000130141737 333818548 /nfs/dbraw/zinc/81/85/48/333818548.db2.gz CLWFDURXHWRAJE-SSDOTTSWSA-N 0 2 276.163 4.074 20 0 CIADLN O=C(CCC1CCC1)Nc1cc(Cl)cc(Cl)c1O ZINC000546856892 334051884 /nfs/dbraw/zinc/05/18/84/334051884.db2.gz DBWATAYNIDJPLO-UHFFFAOYSA-N 0 2 288.174 4.218 20 0 CIADLN CCC[C@@H](CC)SCc1nc(=O)c2sccc2[nH]1 ZINC000279869104 520692036 /nfs/dbraw/zinc/69/20/36/520692036.db2.gz GHFZKNIRJDVPTA-SECBINFHSA-N 0 2 282.434 4.209 20 0 CIADLN Cc1ccc(N[C@@H]2CCCOc3cc4c(cc32)CCC4)cn1 ZINC000347124235 226034291 /nfs/dbraw/zinc/03/42/91/226034291.db2.gz FVUOSWWSFNOHFO-GOSISDBHSA-N 0 2 294.398 4.205 20 0 CIADLN CCCC[C@@H](C)C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000306021545 260114085 /nfs/dbraw/zinc/11/40/85/260114085.db2.gz NZFVINRLQJDRRS-MRVPVSSYSA-N 0 2 290.190 4.464 20 0 CIADLN C[C@H](SCc1cnn[nH]1)c1ccc(Cl)c(Cl)c1 ZINC000450853999 331002926 /nfs/dbraw/zinc/00/29/26/331002926.db2.gz JGVNKAUMVVEACW-ZETCQYMHSA-N 0 2 288.203 4.106 20 0 CIADLN CCC[C@@H]1C[C@H]1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000462275251 331318832 /nfs/dbraw/zinc/31/88/32/331318832.db2.gz RXXQFDKCNRAAHQ-VXNVDRBHSA-N 0 2 288.174 4.074 20 0 CIADLN O=C([O-])c1cccc(-c2cccc(Oc3cc[nH+]cc3)c2)c1 ZINC000570335253 327584472 /nfs/dbraw/zinc/58/44/72/327584472.db2.gz WRVCFYMHLBLTHG-UHFFFAOYSA-N 0 2 291.306 4.239 20 0 CIADLN CC(C)C[C@@H](C)C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000462762068 331327823 /nfs/dbraw/zinc/32/78/23/331327823.db2.gz BCMPFYUFZRPNET-MRVPVSSYSA-N 0 2 290.190 4.320 20 0 CIADLN CC(C)CCC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000130115838 333815373 /nfs/dbraw/zinc/81/53/73/333815373.db2.gz TVUCILTWWMHEQJ-UHFFFAOYSA-N 0 2 276.163 4.074 20 0 CIADLN CC[C@H](C)c1ccc([C@H]([NH2+]Cc2c[nH+]c[nH]2)C(C)C)cc1 ZINC000171127563 335056087 /nfs/dbraw/zinc/05/60/87/335056087.db2.gz ZMGGGNBQZRFYMB-KBXCAEBGSA-N 0 2 285.435 4.410 20 0 CIADLN Cc1ccc(N[C@@H]2CCCOc3cc(Cl)ccc32)cn1 ZINC000347122962 226034038 /nfs/dbraw/zinc/03/40/38/226034038.db2.gz IHNQNAKZEVIGCA-OAHLLOKOSA-N 0 2 288.778 4.369 20 0 CIADLN Cc1ccc(N[C@H]2CCc3ccc(Cl)cc32)cn1 ZINC000347122700 226034640 /nfs/dbraw/zinc/03/46/40/226034640.db2.gz HALOIBGZSMXTKV-HNNXBMFYSA-N 0 2 258.752 4.143 20 0 CIADLN C[C@H]([NH2+][C@@H](C)c1ccc(-n2cc[nH+]c2)cc1)c1ccccc1 ZINC000126179789 260346144 /nfs/dbraw/zinc/34/61/44/260346144.db2.gz QRASRITYABREDV-HOTGVXAUSA-N 0 2 291.398 4.284 20 0 CIADLN O=C(Nc1c(O)c(Cl)cc(Cl)c1Cl)C1CCC1 ZINC000156561956 261126174 /nfs/dbraw/zinc/12/61/74/261126174.db2.gz ITBXRVGONSLAFN-UHFFFAOYSA-N 0 2 294.565 4.091 20 0 CIADLN CC(C)c1ccc(NC(=O)c2cc(F)c(O)c(F)c2)cc1 ZINC000176958587 261321366 /nfs/dbraw/zinc/32/13/66/261321366.db2.gz BMECZZNRFFRJCD-UHFFFAOYSA-N 0 2 291.297 4.046 20 0 CIADLN Cc1ccc(CCC[N@H+]2CCc3sccc3[C@H]2C)c[nH+]1 ZINC000527509231 330254793 /nfs/dbraw/zinc/25/47/93/330254793.db2.gz AWGPGACKEPEVCW-CQSZACIVSA-N 0 2 286.444 4.003 20 0 CIADLN Cc1[nH]ncc1[C@@H](C)[NH2+][C@@H](c1cccc(C)c1)C(C)C ZINC000528013607 330304265 /nfs/dbraw/zinc/30/42/65/330304265.db2.gz WPQHRWLSWHGWHQ-CXAGYDPISA-N 0 2 271.408 4.074 20 0 CIADLN C[C@H](Sc1n[nH]c(C(C)(C)C)n1)c1ccccc1F ZINC000044039886 330324433 /nfs/dbraw/zinc/32/44/33/330324433.db2.gz SIFMQKGBVKKBBT-VIFPVBQESA-N 0 2 279.384 4.095 20 0 CIADLN C[C@@H](Sc1n[nH]c(C(C)(C)C)n1)c1ccccc1F ZINC000044039890 330324475 /nfs/dbraw/zinc/32/44/75/330324475.db2.gz SIFMQKGBVKKBBT-SECBINFHSA-N 0 2 279.384 4.095 20 0 CIADLN C[C@H](NC(=O)N1C[C@@H](C)[C@@H]1C)c1cc2ccccc2s1 ZINC000458337686 331249491 /nfs/dbraw/zinc/24/94/91/331249491.db2.gz AOOVZFHTLSLEBU-WOPDTQHZSA-N 0 2 288.416 4.012 20 0 CIADLN CC(C)(C)CC(=O)Nc1cc(Cl)cc(Cl)c1O ZINC000220309939 333165064 /nfs/dbraw/zinc/16/50/64/333165064.db2.gz QHSSTZKRTFICCB-UHFFFAOYSA-N 0 2 276.163 4.074 20 0 CIADLN CC1(C)CC(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)C1 ZINC000552403387 334324132 /nfs/dbraw/zinc/32/41/32/334324132.db2.gz GCMYQYJOZMBJQH-UHFFFAOYSA-N 0 2 288.174 4.074 20 0 CIADLN Cc1ccc(N[C@@H]2CCc3ccc(Cl)cc32)cn1 ZINC000347122710 226034702 /nfs/dbraw/zinc/03/47/02/226034702.db2.gz HALOIBGZSMXTKV-OAHLLOKOSA-N 0 2 258.752 4.143 20 0 CIADLN CCCC[C@H](C)C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000306021547 260114121 /nfs/dbraw/zinc/11/41/21/260114121.db2.gz NZFVINRLQJDRRS-QMMMGPOBSA-N 0 2 290.190 4.464 20 0 CIADLN C[C@@H]([NH2+][C@H](C)c1ccc(-n2cc[nH+]c2)cc1)c1ccccc1 ZINC000126180404 260346006 /nfs/dbraw/zinc/34/60/06/260346006.db2.gz QRASRITYABREDV-HZPDHXFCSA-N 0 2 291.398 4.284 20 0 CIADLN CC[C@H](C)CC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000167506393 331308310 /nfs/dbraw/zinc/30/83/10/331308310.db2.gz QQAHOMTUQDGDBE-ZETCQYMHSA-N 0 2 276.163 4.074 20 0 CIADLN CCC[C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1O ZINC000220314163 333164957 /nfs/dbraw/zinc/16/49/57/333164957.db2.gz PUQZFXNZNFVMDQ-SSDOTTSWSA-N 0 2 276.163 4.074 20 0 CIADLN Cc1ccsc1C[NH2+][C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000105810866 261316350 /nfs/dbraw/zinc/31/63/50/261316350.db2.gz OSOVCLOKKQUEDT-AWEZNQCLSA-N 0 2 297.427 4.093 20 0 CIADLN Cc1[nH+]c2cc(-c3ccccc3C(=O)[O-])ccc2n1C(C)C ZINC000581312859 336046490 /nfs/dbraw/zinc/04/64/90/336046490.db2.gz IFRCJHLVBHSJEE-UHFFFAOYSA-N 0 2 294.354 4.291 20 0 CIADLN Cc1cscc1N[C@H](C)c1nnn(-c2ccccc2)c1C ZINC000347124171 226033687 /nfs/dbraw/zinc/03/36/87/226033687.db2.gz FFDQKXFOFXAMTJ-GFCCVEGCSA-N 0 2 298.415 4.119 20 0 CIADLN Cc1cscc1N[C@@H](C)c1nnn(-c2ccccc2)c1C ZINC000347124172 226034428 /nfs/dbraw/zinc/03/44/28/226034428.db2.gz 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