smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(NC(=O)c2c(O)cc(F)cc2F)n1 ZINC000049448517 424403689 /nfs/dbraw/zinc/40/36/89/424403689.db2.gz NGAKPCRDIPWZRS-UHFFFAOYSA-N -2 2 255.180 1.614 10 0 CDAELL Cc1cc(C)cc(NC(P(=O)([O-])O)[P@@](=O)([O-])O)c1 ZINC000103219890 373592018 /nfs/dbraw/zinc/59/20/18/373592018.db2.gz CYEJULOSUMIQTQ-UHFFFAOYSA-N -2 2 295.168 1.354 10 0 CDAELL Cc1cc(C)cc(NC(P(=O)([O-])O)[P@](=O)([O-])O)c1 ZINC000103219890 373592024 /nfs/dbraw/zinc/59/20/24/373592024.db2.gz CYEJULOSUMIQTQ-UHFFFAOYSA-N -2 2 295.168 1.354 10 0 CDAELL O=C(c1ccc(F)c(O)c1)N1CCC(c2nn[nH]n2)CC1 ZINC001455020820 968593138 /nfs/dbraw/zinc/59/31/38/968593138.db2.gz KPGCTWBFFWXFDY-UHFFFAOYSA-N -2 2 291.286 1.064 10 0 CDAELL Cc1ccc(C(P(=O)([O-])O)[P@@](=O)([O-])O)cc1 ZINC000116499705 342045435 /nfs/dbraw/zinc/04/54/35/342045435.db2.gz STTQLDYWHSUFPD-UHFFFAOYSA-N -2 2 266.126 1.349 10 0 CDAELL Cc1ccc(C(P(=O)([O-])O)[P@](=O)([O-])O)cc1 ZINC000116499705 342045436 /nfs/dbraw/zinc/04/54/36/342045436.db2.gz STTQLDYWHSUFPD-UHFFFAOYSA-N -2 2 266.126 1.349 10 0 CDAELL O=C1O[C@H](c2c(O)[nH]c(=S)[nH]c2=O)c2ccccc21 ZINC000005908731 356062897 /nfs/dbraw/zinc/06/28/97/356062897.db2.gz IJEQVKRHDHOUNQ-QMMMGPOBSA-N -2 2 276.273 1.398 10 0 CDAELL O=c1[nH]nc(CNc2nc(-c3cccc(Cl)c3)no2)[nH]1 ZINC000301759472 201180546 /nfs/dbraw/zinc/18/05/46/201180546.db2.gz FMTOJAKZIYTUIU-UHFFFAOYSA-N -2 2 292.686 1.414 10 0 CDAELL [NH3+][C@H](c1cc(Br)cs1)[P@](=O)([O-])O ZINC000307526637 372987524 /nfs/dbraw/zinc/98/75/24/372987524.db2.gz FHRFTBVMSJAJCP-YFKPBYRVSA-N -2 2 272.060 1.646 10 0 CDAELL Cc1ccc(C=CS(=O)(=O)Nc2nnc[nH]2)cc1 ZINC000733732095 575137244 /nfs/dbraw/zinc/13/72/44/575137244.db2.gz WPMPHTDNRFWBFZ-SREVYHEPSA-N -2 2 264.310 1.526 10 0 CDAELL COc1n[nH]c(NC(=O)c2cccc(Cl)c2O)n1 ZINC000778957071 737795927 /nfs/dbraw/zinc/79/59/27/737795927.db2.gz YWLZBODXLXBMCQ-UHFFFAOYSA-N -2 2 268.660 1.425 10 0 CDAELL O=C(NCc1nc(O)cc(=O)[nH]1)c1sccc1F ZINC001301574806 955961077 /nfs/dbraw/zinc/96/10/77/955961077.db2.gz BFULMQKJQPCJQV-UHFFFAOYSA-N -2 2 269.257 1.018 10 0 CDAELL O=S(=O)(Nc1cc(O)cc(F)c1)c1cn[nH]c1 ZINC000131422809 393037863 /nfs/dbraw/zinc/03/78/63/393037863.db2.gz KAFODJFGKCAKAT-UHFFFAOYSA-N -2 2 257.246 1.055 10 0 CDAELL Cc1ccc(NC(P(=O)([O-])O)[P@@](=O)([O-])O)cc1 ZINC000096286211 342469393 /nfs/dbraw/zinc/46/93/93/342469393.db2.gz FVJHDPVFVSTFKH-UHFFFAOYSA-N -4 2 281.141 1.046 10 0 CDAELL Cc1ccc(NC(P(=O)([O-])O)[P@](=O)([O-])O)cc1 ZINC000096286211 342469394 /nfs/dbraw/zinc/46/93/94/342469394.db2.gz FVJHDPVFVSTFKH-UHFFFAOYSA-N -2 2 281.141 1.046 10 0 CDAELL O=C(CCCc1nn[n-]n1)Nc1cc(F)c(O)cc1Cl ZINC001179659514 915914228 /nfs/dbraw/zinc/91/42/28/915914228.db2.gz AGDHQVHFYGAUGL-UHFFFAOYSA-N -2 2 299.693 1.659 10 0 CDAELL O=P([O-])(O)Cc1cccc(C[P@](=O)([O-])O)c1 ZINC000027561203 538270651 /nfs/dbraw/zinc/27/06/51/538270651.db2.gz PYWZCUXISXXGMI-UHFFFAOYSA-N -2 2 266.126 1.042 10 0 CDAELL O=P([O-])(O)Cc1cccc(C[P@@](=O)([O-])O)c1 ZINC000027561203 538270664 /nfs/dbraw/zinc/27/06/64/538270664.db2.gz PYWZCUXISXXGMI-UHFFFAOYSA-N -2 2 266.126 1.042 10 0 CDAELL Cc1[nH][nH]c(=O)c1CCNC(=O)c1cccc(Cl)c1O ZINC001361923226 970679199 /nfs/dbraw/zinc/67/91/99/970679199.db2.gz BMDUDLAIJNZRKG-MRVPVSSYSA-N -2 2 295.726 1.287 10 0 CDAELL O=C(NC1(c2nn[nH]n2)CCCC1)c1c(O)cccc1F ZINC000681279596 482788055 /nfs/dbraw/zinc/78/80/55/482788055.db2.gz OZZMEHZJTSLMMY-UHFFFAOYSA-N -2 2 291.286 1.244 10 0 CDAELL O=C(NCC1=NC(=O)CC(=O)N1)c1cc(F)c(F)cc1F ZINC001301574523 955960723 /nfs/dbraw/zinc/96/07/23/955960723.db2.gz LJRDCFXYDWHLNH-UHFFFAOYSA-N -2 2 299.208 1.235 10 0 CDAELL O=c1[nH]nc(SCc2cc(=O)[nH]c(C3CC3)n2)[nH]1 ZINC000556841522 290308182 /nfs/dbraw/zinc/30/81/82/290308182.db2.gz QHGFUKHTCDDLKS-UHFFFAOYSA-N -2 2 265.298 1.176 10 0 CDAELL [NH3+][C@@H](c1cc(Br)cs1)[P@](=O)([O-])O ZINC000307526625 372987449 /nfs/dbraw/zinc/98/74/49/372987449.db2.gz FHRFTBVMSJAJCP-RXMQYKEDSA-N -2 2 272.060 1.646 10 0 CDAELL CC/C(C(=O)O)=C(/C(=O)[O-])C(CC)(CC)C(=O)[O-] ZINC000215641158 344759456 /nfs/dbraw/zinc/75/94/56/344759456.db2.gz ZCCPJKNSJBVZOF-BQYQJAHWSA-N -2 2 258.270 1.753 10 0 CDAELL Cc1[nH][nH]c(=O)c1CCNC(=O)c1cccc(Cl)c1O ZINC001361923229 970679933 /nfs/dbraw/zinc/67/99/33/970679933.db2.gz BMDUDLAIJNZRKG-QMMMGPOBSA-N -2 2 295.726 1.287 10 0 CDAELL O=C([O-])CC(Cc1c[nH]c2ccccc12)(C(=O)[O-])C(=O)O ZINC000038817334 342097236 /nfs/dbraw/zinc/09/72/36/342097236.db2.gz JSRUSOOWYMSJLJ-UHFFFAOYSA-N -2 2 291.259 1.341 10 0 CDAELL COc1cc(=NC(=O)c2ccc(Cl)cc2O)[nH]n1C ZINC000381715510 364992929 /nfs/dbraw/zinc/99/29/29/364992929.db2.gz HHHVHQWXDAPRCP-UHFFFAOYSA-N -2 2 281.699 1.462 10 0 CDAELL O=C(CCCc1nn[nH]n1)Nc1cccc(F)c1O ZINC001635724785 1166615117 /nfs/dbraw/zinc/61/51/17/1166615117.db2.gz BXDGQNYGFRWXML-UHFFFAOYSA-N -2 2 265.248 1.006 10 0 CDAELL O=C(CCc1nn[nH]n1)Nc1cc(F)c(O)cc1Cl ZINC001179660444 915916047 /nfs/dbraw/zinc/91/60/47/915916047.db2.gz RVBGFHAMQDYFOM-UHFFFAOYSA-N -2 2 285.666 1.269 10 0 CDAELL COc1n[nH]c(NC(=O)c2cc(F)c(O)c(Cl)c2)n1 ZINC000567676005 371093987 /nfs/dbraw/zinc/09/39/87/371093987.db2.gz AUDAQESMKDVELA-UHFFFAOYSA-N -2 2 286.650 1.564 10 0 CDAELL O=C(c1cc(Cl)ccc1O)N1CCC[C@H]1c1nn[nH]n1 ZINC000720636759 790392571 /nfs/dbraw/zinc/39/25/71/790392571.db2.gz VAIIUVXLHKTAAE-VIFPVBQESA-N -2 2 293.714 1.536 10 0 CDAELL O=C(c1cc(Cl)ccc1O)N1CCC[C@H]1c1nn[n-]n1 ZINC000720636759 790392584 /nfs/dbraw/zinc/39/25/84/790392584.db2.gz VAIIUVXLHKTAAE-VIFPVBQESA-N -2 2 293.714 1.536 10 0 CDAELL Cc1cccc(C(P(=O)([O-])O)[P@@](=O)([O-])O)c1 ZINC000584607107 346498541 /nfs/dbraw/zinc/49/85/41/346498541.db2.gz DIWOOJSRUGWBON-UHFFFAOYSA-N -4 2 266.126 1.349 10 0 CDAELL Cc1cccc(C(P(=O)([O-])O)[P@](=O)([O-])O)c1 ZINC000584607107 346498544 /nfs/dbraw/zinc/49/85/44/346498544.db2.gz DIWOOJSRUGWBON-UHFFFAOYSA-N -2 2 266.126 1.349 10 0 CDAELL Cc1ccccc1C(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000584650728 346506684 /nfs/dbraw/zinc/50/66/84/346506684.db2.gz HHWDGKGCRYNHTG-UHFFFAOYSA-N -2 2 266.126 1.349 10 0 CDAELL Cc1ccccc1C(P(=O)([O-])O)[P@](=O)([O-])O ZINC000584650728 346506686 /nfs/dbraw/zinc/50/66/86/346506686.db2.gz HHWDGKGCRYNHTG-UHFFFAOYSA-N -2 2 266.126 1.349 10 0 CDAELL Cc1ccc(C=CS(=O)(=O)Nc2nnc[nH]2)cc1 ZINC000733732096 575137257 /nfs/dbraw/zinc/13/72/57/575137257.db2.gz WPMPHTDNRFWBFZ-VOTSOKGWSA-N -2 2 264.310 1.526 10 0 CDAELL CCCCCCN(CP(=O)([O-])O)C[P@@](=O)([O-])O ZINC000005511626 170106426 /nfs/dbraw/zinc/10/64/26/170106426.db2.gz ZXSMUDIPLKKQMI-UHFFFAOYSA-N -2 2 289.205 1.139 10 0 CDAELL CCCCCCN(CP(=O)([O-])O)C[P@](=O)([O-])O ZINC000005511626 170106429 /nfs/dbraw/zinc/10/64/29/170106429.db2.gz ZXSMUDIPLKKQMI-UHFFFAOYSA-N -2 2 289.205 1.139 10 0 CDAELL