smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(Cl)cc(Cl)cc1/C=N/c1cccc2ccccc21 ZINC000000046309 180676971 /nfs/dbraw/zinc/67/69/71/180676971.db2.gz ZKKWAVSRHDMSER-KEBDBYFISA-N 0 1 316.187 5.603 50 30 DKEAMN Cc1cc(C)c(/N=C/c2cc(Cl)cc(Cl)c2O)c(C)c1 ZINC000000046315 563211637 /nfs/dbraw/zinc/21/16/37/563211637.db2.gz MCAUZWPGKJAZAW-UFWORHAWSA-N 0 1 308.208 5.375 50 30 DKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(F)c(Cl)c1 ZINC000000059956 563516273 /nfs/dbraw/zinc/51/62/73/563516273.db2.gz BDVJGPYGTDCZSF-NGYBGAFCSA-N 0 1 318.562 5.242 50 30 DKEAMN Cc1c(Cl)cccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000000061205 563212257 /nfs/dbraw/zinc/21/22/57/563212257.db2.gz PDCNGLCVKKCUDQ-CNHKJKLMSA-N 0 1 314.599 5.411 50 30 DKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2ccccc2c1 ZINC000000100926 180692563 /nfs/dbraw/zinc/69/25/63/180692563.db2.gz GNFJMQNESQPFMJ-KEBDBYFISA-N 0 1 316.187 5.603 50 30 DKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cl)cc1 ZINC000000101039 563217003 /nfs/dbraw/zinc/21/70/03/563217003.db2.gz ZBTJSQXBMJGBPW-REZTVBANSA-N 0 1 300.572 5.103 50 30 DKEAMN CC(C)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000000130737 563221502 /nfs/dbraw/zinc/22/15/02/563221502.db2.gz CVOXGAHYJDBPPX-DJKKODMXSA-N 0 1 308.208 5.573 50 30 DKEAMN Oc1c(Cl)cc(C2CCCCC2)cc1/N=C/c1cccnc1 ZINC000000155461 180710849 /nfs/dbraw/zinc/71/08/49/180710849.db2.gz ZVQPLNYKKFHTCM-CIAFOILYSA-N 0 1 314.816 5.239 50 30 DKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1C1CC1 ZINC000000173564 563227825 /nfs/dbraw/zinc/22/78/25/563227825.db2.gz LVEDIHUGQXELSF-DJKKODMXSA-N 0 1 306.192 5.327 50 30 DKEAMN CCCCCCCCCCCCCc1nc2cnccc2[nH]1 ZINC000001899596 563882976 /nfs/dbraw/zinc/88/29/76/563882976.db2.gz SAWNHMKDLNNDQI-UHFFFAOYSA-N 0 1 301.478 5.811 50 30 DKEAMN CCCCCCCCCCCCCc1nc2ccncc2[nH]1 ZINC000001899596 563882974 /nfs/dbraw/zinc/88/29/74/563882974.db2.gz SAWNHMKDLNNDQI-UHFFFAOYSA-N 0 1 301.478 5.811 50 30 DKEAMN CC(C)(C)c1cc(Cl)c(O)c(/N=C/C=C/c2ccccc2)c1 ZINC000001924023 563886333 /nfs/dbraw/zinc/88/63/33/563886333.db2.gz GBFJPLUKYFIKAV-WDECGGBJSA-N 0 1 313.828 5.759 50 30 DKEAMN Clc1ccc(C=NNc2nc3ccccc3s2)c(Cl)c1 ZINC000003909443 181057249 /nfs/dbraw/zinc/05/72/49/181057249.db2.gz YUPRYQYVCWVVLK-CAOOACKPSA-N 0 1 322.220 5.049 50 30 DKEAMN CC(C)(C)c1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000003909571 181057306 /nfs/dbraw/zinc/05/73/06/181057306.db2.gz RPTVVRZOVZBRQS-XDHOZWIPSA-N 0 1 309.438 5.040 50 30 DKEAMN C=CCSc1nc(-c2ccccc2)c(-c2ccc(OC)cc2)[nH]1 ZINC000004113195 181074688 /nfs/dbraw/zinc/07/46/88/181074688.db2.gz XOUFQFLEKOUOPV-UHFFFAOYSA-N 0 1 322.433 5.030 50 30 DKEAMN Clc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1Cl ZINC000004365006 181102454 /nfs/dbraw/zinc/10/24/54/181102454.db2.gz ASMRUCJMYFRMHJ-CAOOACKPSA-N 0 1 322.220 5.049 50 30 DKEAMN O=C(/C=C/c1c2ccccc2cc2ccccc21)c1ccccc1O ZINC000004582923 181126771 /nfs/dbraw/zinc/12/67/71/181126771.db2.gz IQBCAXKWFWUTKA-BUHFOSPRSA-N 0 1 324.379 5.595 50 30 DKEAMN CC(=[NH+][N-]c1nc2ccccc2s1)c1cccc2ccccc21 ZINC000004587168 181127428 /nfs/dbraw/zinc/12/74/28/181127428.db2.gz UHEZMLFOIPQAEF-FYJGNVAPSA-N 0 1 317.417 5.286 50 30 DKEAMN CC(=NNc1nc2ccccc2s1)c1cccc2ccccc21 ZINC000004587168 181127427 /nfs/dbraw/zinc/12/74/27/181127427.db2.gz UHEZMLFOIPQAEF-FYJGNVAPSA-N 0 1 317.417 5.286 50 30 DKEAMN Clc1cccc(C=NNc2nc3ccccc3s2)c1Cl ZINC000004600002 181128762 /nfs/dbraw/zinc/12/87/62/181128762.db2.gz HELVWCUXWGKRDJ-CAOOACKPSA-N 0 1 322.220 5.049 50 30 DKEAMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc2ccccc2c1 ZINC000004610972 181129099 /nfs/dbraw/zinc/12/90/99/181129099.db2.gz LEPLXYCVJIMSSP-BKUYFWCQSA-N 0 1 317.417 5.286 50 30 DKEAMN CC(=NNc1nc2ccccc2s1)c1ccc2ccccc2c1 ZINC000004610972 181129098 /nfs/dbraw/zinc/12/90/98/181129098.db2.gz LEPLXYCVJIMSSP-BKUYFWCQSA-N 0 1 317.417 5.286 50 30 DKEAMN O=C(/C=C/c1ccc(Cl)cc1)c1ccc2ccccc2c1O ZINC000004836767 181160226 /nfs/dbraw/zinc/16/02/26/181160226.db2.gz FSDAZTFQWAZVCC-KPKJPENVSA-N 0 1 308.764 5.095 50 30 DKEAMN Clc1ccccc1N=NC1c2ccccc2-c2ccccc21 ZINC000004934638 181175112 /nfs/dbraw/zinc/17/51/12/181175112.db2.gz CSWWFPYBFVALLM-UHFFFAOYSA-N 0 1 304.780 5.185 50 30 DKEAMN C=CC/N=C1\CCCc2c3cc(C4CCCCC4)ccc3[nH]c21 ZINC000004946962 563594583 /nfs/dbraw/zinc/59/45/83/563594583.db2.gz NTNNELMKIOBKSW-LSDHQDQOSA-N 0 1 306.453 5.527 50 30 DKEAMN CC(N=Nc1cccc2cccnc21)c1cccc2ccccc21 ZINC000005621285 181264560 /nfs/dbraw/zinc/26/45/60/181264560.db2.gz KMNCEWOELWISRT-HZHRSRAPSA-N 0 1 311.388 5.224 50 30 DKEAMN C[C@@H](/N=C\c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000005723053 181276983 /nfs/dbraw/zinc/27/69/83/181276983.db2.gz IRDCFPHSHHGXIY-OZBVOQRASA-N 0 1 301.861 5.364 50 30 DKEAMN Cc1c(C)c(C)c(CSC(=N)Nc2ccccc2)c(C)c1C ZINC000006520336 181348571 /nfs/dbraw/zinc/34/85/71/181348571.db2.gz SLPKRJPHEKQLFO-UHFFFAOYSA-N 0 1 312.482 5.108 50 30 DKEAMN C=CCCCCCCCCc1n[nH]c(SCCCCC)n1 ZINC000006783038 181387759 /nfs/dbraw/zinc/38/77/59/181387759.db2.gz MRVZTVTXRASKBL-UHFFFAOYSA-N 0 1 309.523 5.546 50 30 DKEAMN C=CCCCCCCCCc1nnc(SCCCCC)[nH]1 ZINC000006783038 181387756 /nfs/dbraw/zinc/38/77/56/181387756.db2.gz MRVZTVTXRASKBL-UHFFFAOYSA-N 0 1 309.523 5.546 50 30 DKEAMN C[C@H](/N=C/c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000008239459 257137864 /nfs/dbraw/zinc/13/78/64/257137864.db2.gz IRDCFPHSHHGXIY-NEVFJRBMSA-N 0 1 301.861 5.364 50 30 DKEAMN C=CCc1ccccc1O[C@H](C)c1nc2ccc(Cl)cc2[nH]1 ZINC000015833621 182019784 /nfs/dbraw/zinc/01/97/84/182019784.db2.gz XQUDRVNKBLVZJM-GFCCVEGCSA-N 0 1 312.800 5.085 50 30 DKEAMN C=CCc1ccccc1O[C@@H](C)c1nc2ccc(Cl)cc2[nH]1 ZINC000015833624 182019707 /nfs/dbraw/zinc/01/97/07/182019707.db2.gz XQUDRVNKBLVZJM-LBPRGKRZSA-N 0 1 312.800 5.085 50 30 DKEAMN C/N=C1\CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 ZINC000021300219 563935207 /nfs/dbraw/zinc/93/52/07/563935207.db2.gz MGBVAZJASCWJGJ-OKTMORDVSA-N 0 1 304.220 5.338 50 30 DKEAMN C/N=C1\CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 ZINC000021300224 563961665 /nfs/dbraw/zinc/96/16/65/563961665.db2.gz MGBVAZJASCWJGJ-ONBLHPBISA-N 0 1 304.220 5.338 50 30 DKEAMN CC(C)(C)c1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000032624026 519012784 /nfs/dbraw/zinc/01/27/84/519012784.db2.gz RPTVVRZOVZBRQS-UNOMPAQXSA-N 0 1 309.438 5.040 50 30 DKEAMN Fc1ccccc1C(N=Nc1ccccc1)=NNc1ccccc1 ZINC000043761159 563848157 /nfs/dbraw/zinc/84/81/57/563848157.db2.gz PGSOLOKNNBRHHR-MTCNYLKESA-N 0 1 318.355 5.383 50 30 DKEAMN CCCOc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000086040944 563521879 /nfs/dbraw/zinc/52/18/79/563521879.db2.gz MKBMDAGZXZEMDJ-VXLYETTFSA-N 0 1 324.207 5.238 50 30 DKEAMN CCCCCCCCCCCCSc1n[nH]c(=S)s1 ZINC000095725657 563836510 /nfs/dbraw/zinc/83/65/10/563836510.db2.gz WSYQMMUOSGMAAH-UHFFFAOYSA-N 0 1 318.577 5.840 50 30 DKEAMN c1ccc(-c2n[nH]c(-c3ccccc3N=C3CCCCC3)n2)cc1 ZINC000095946439 563932200 /nfs/dbraw/zinc/93/22/00/563932200.db2.gz WXKDHPWCTIHDMF-UHFFFAOYSA-N 0 1 316.408 5.175 50 30 DKEAMN CCCCCCCN(Cc1ccc(C)o1)Cc1ccc(C)o1 ZINC000098045554 563517633 /nfs/dbraw/zinc/51/76/33/563517633.db2.gz OYOOOKARWLJHAG-UHFFFAOYSA-N 0 1 303.446 5.462 50 30 DKEAMN O=C1C=C([O-])C=CC1=C[NH+]=C1C=CC(=NNc2ccccc2)C=C1 ZINC000100031755 256559786 /nfs/dbraw/zinc/55/97/86/256559786.db2.gz FGWAFVXSDJQNPJ-LCHYZJQESA-N 0 1 317.348 5.264 50 30 DKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1Cl ZINC000100033239 563545049 /nfs/dbraw/zinc/54/50/49/563545049.db2.gz ZUTWJIKLXFXBQX-REZTVBANSA-N 0 1 300.572 5.103 50 30 DKEAMN Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1Cl ZINC000100105845 256560442 /nfs/dbraw/zinc/56/04/42/256560442.db2.gz HJTOWFJSSOBDEJ-CNHKJKLMSA-N 0 1 314.599 5.411 50 30 DKEAMN CCCCCCCCCCCCSC(=N)Nc1ccccc1 ZINC000100167377 563547283 /nfs/dbraw/zinc/54/72/83/563547283.db2.gz UAXGORDEPZTCAQ-UHFFFAOYSA-N 0 1 320.546 6.687 50 30 DKEAMN Clc1[nH]c(-c2ccccc2)nc1C=Nc1ccc(Cl)cc1 ZINC000100390331 563592309 /nfs/dbraw/zinc/59/23/09/563592309.db2.gz XBQKFGVGSHYUBX-VXLYETTFSA-N 0 1 316.191 5.134 50 30 DKEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1cccc(Cl)c1 ZINC000100460226 563550896 /nfs/dbraw/zinc/55/08/96/563550896.db2.gz BQCKBJFBPOHHLB-REZTVBANSA-N 0 1 300.572 5.103 50 30 DKEAMN C=CC/N=C1/CCCc2c3cc(C4CCCCC4)ccc3[nH]c21 ZINC000103768816 563670231 /nfs/dbraw/zinc/67/02/31/563670231.db2.gz NTNNELMKIOBKSW-XDOYNYLZSA-N 0 1 306.453 5.527 50 30 DKEAMN C[C@@H](/N=C/c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000109936990 563477110 /nfs/dbraw/zinc/47/71/10/563477110.db2.gz IRDCFPHSHHGXIY-LKFGXTIWSA-N 0 1 301.861 5.364 50 30 DKEAMN Cc1cc2sc([N-][NH+]=C3CCCc4ccccc43)nc2c(C)c1 ZINC000223246570 563732924 /nfs/dbraw/zinc/73/29/24/563732924.db2.gz UEEAGCQGMFFQIH-LTGZKZEYSA-N 0 1 321.449 5.066 50 30 DKEAMN Cc1cc2sc(NN=C3CCCc4ccccc43)nc2c(C)c1 ZINC000223246570 563732923 /nfs/dbraw/zinc/73/29/23/563732923.db2.gz UEEAGCQGMFFQIH-LTGZKZEYSA-N 0 1 321.449 5.066 50 30 DKEAMN Cc1cc(C)c(N=Cc2cc(Cl)cc(Cl)c2O)c(C)c1 ZINC000252461415 563915108 /nfs/dbraw/zinc/91/51/08/563915108.db2.gz MCAUZWPGKJAZAW-UHFFFAOYSA-N 0 1 308.208 5.375 50 30 DKEAMN Oc1c(Cl)cc(Cl)cc1C=Nc1cccc2ccccc21 ZINC000252463174 563915307 /nfs/dbraw/zinc/91/53/07/563915307.db2.gz ZKKWAVSRHDMSER-UHFFFAOYSA-N 0 1 316.187 5.603 50 30 DKEAMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc2ccccc2c1 ZINC000252618170 563918047 /nfs/dbraw/zinc/91/80/47/563918047.db2.gz LEPLXYCVJIMSSP-UHFFFAOYSA-N 0 1 317.417 5.286 50 30 DKEAMN CC(=NNc1nc2ccccc2s1)c1ccc2ccccc2c1 ZINC000252618170 563918045 /nfs/dbraw/zinc/91/80/45/563918045.db2.gz LEPLXYCVJIMSSP-UHFFFAOYSA-N 0 1 317.417 5.286 50 30 DKEAMN