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-])c1cc2[nH]c(-c3ccc(Cl)cc3Cl)nc2c(Cl)c1 ZINC000216922827 241223290 /nfs/dbraw/zinc/22/32/90/241223290.db2.gz CSRVLBGQYFHMSR-UHFFFAOYSA-N -1 1 341.581 4.888 40 0 EJABMM CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1 ZINC000020158442 212107807 /nfs/dbraw/zinc/10/78/07/212107807.db2.gz YAGHORCSZCGQJT-UHFFFAOYSA-N -1 1 326.421 4.654 40 0 EJABMM CCCCC(=O)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1 ZINC000020158446 212107663 /nfs/dbraw/zinc/10/76/63/212107663.db2.gz NXEPMRXCFUISNE-UHFFFAOYSA-N -1 1 326.421 4.798 40 0 EJABMM Cc1ccccc1COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000002775465 563450502 /nfs/dbraw/zinc/45/05/02/563450502.db2.gz VPPRNJBPJRGMLI-MHWRWJLKSA-N -1 1 341.457 4.903 40 0 EJABMM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000005598838 564014173 /nfs/dbraw/zinc/01/41/73/564014173.db2.gz UBIDOKYTGPCYSC-UHFFFAOYSA-N -1 1 337.444 4.771 40 0 EJABMM O=C1[N-]C(=S)SC1=Cc1cccc(OCc2ccc(F)cc2)c1 ZINC000059224905 564050466 /nfs/dbraw/zinc/05/04/66/564050466.db2.gz WZFMOBHNKNWWIT-OQLLNIDSSA-N -1 1 345.420 4.734 40 0 EJABMM CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c([O-])c1 ZINC000070462067 564063620 /nfs/dbraw/zinc/06/36/20/564063620.db2.gz FLSFCZNTCMNYPP-UHFFFAOYSA-N -1 1 344.798 4.838 40 0 EJABMM CC1(C)[C@@H]2C[C@H]1C=C(CCOC(=O)[N-]C(=O)c1ccc(Cl)cc1)C2 ZINC000000103624 563996614 /nfs/dbraw/zinc/99/66/14/563996614.db2.gz ACUJRDRFVKBRIY-CABCVRRESA-N -1 1 347.842 4.589 40 0 EJABMM S=c1[n-]nc(-c2ccccc2)n1NCc1cccc2ccccc21 ZINC000007601465 564015656 /nfs/dbraw/zinc/01/56/56/564015656.db2.gz DZXQASAKLFYQKL-UHFFFAOYSA-N -1 1 332.432 4.505 40 0 EJABMM CC(C)C(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)c([O-])c1 ZINC000070462050 564063628 /nfs/dbraw/zinc/06/36/28/564063628.db2.gz KGZVGIIVVUCFFX-UHFFFAOYSA-N -1 1 338.407 4.918 40 0 EJABMM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2cccc(Cl)c2C)c1C ZINC000011613719 211226450 /nfs/dbraw/zinc/22/64/50/211226450.db2.gz SQWXKXKZEMIONQ-UHFFFAOYSA-N -1 1 337.872 4.683 40 0 EJABMM CC(C)c1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1 ZINC000006316115 563564867 /nfs/dbraw/zinc/56/48/67/563564867.db2.gz ZSFFSPPAWYCPTA-UHFFFAOYSA-N -1 1 344.263 4.918 40 0 EJABMM CCSc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000015225553 563780482 /nfs/dbraw/zinc/78/04/82/563780482.db2.gz WPWVVEGNMLBCCR-UHFFFAOYSA-N -1 1 343.473 4.753 40 0 EJABMM CC(C)(C)C(=O)Nc1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1 ZINC000070462077 564063635 /nfs/dbraw/zinc/06/36/35/564063635.db2.gz DEUHTSLMVQYJHT-UHFFFAOYSA-N -1 1 344.798 4.838 40 0 EJABMM Cc1ccc(COc2cccc(-c3nc4ccccc4c(=O)[n-]3)c2)cc1 ZINC000575410993 564078860 /nfs/dbraw/zinc/07/88/60/564078860.db2.gz RTRZCINRIYLPRU-UHFFFAOYSA-N -1 1 342.398 4.890 40 0 EJABMM Cc1ccc(COc2ccccc2-c2nc3ccccc3c(=O)[n-]2)cc1 ZINC000575410977 564078870 /nfs/dbraw/zinc/07/88/70/564078870.db2.gz QVFDKNIUNDYREG-UHFFFAOYSA-N -1 1 342.398 4.890 40 0 EJABMM O=C(Nc1cccc(C(F)(F)F)c1)c1cc2ccccc2cc1[O-] ZINC000000995516 201359459 /nfs/dbraw/zinc/35/94/59/201359459.db2.gz TYINNZKCWQSFLU-UHFFFAOYSA-N -1 1 331.293 4.817 40 0 EJABMM [O-]c1c(Cl)cc(O)c(Cl)c1/C=C\COCc1ccccc1 ZINC000017062220 563830562 /nfs/dbraw/zinc/83/05/62/563830562.db2.gz WDFMGAARHUNEOU-DAXSKMNVSA-N -1 1 325.191 4.635 40 0 EJABMM [O-]c1cc(Cl)c(O)c(/C=C\COCc2ccccc2)c1Cl ZINC000017062220 563830565 /nfs/dbraw/zinc/83/05/65/563830565.db2.gz WDFMGAARHUNEOU-DAXSKMNVSA-N -1 1 325.191 4.635 40 0 EJABMM O=S(=O)([N-]c1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 ZINC000005902872 564014313 /nfs/dbraw/zinc/01/43/13/564014313.db2.gz NHIIRIBYKWKPIL-UHFFFAOYSA-N -1 1 343.835 4.808 40 0 EJABMM CCCc1n[n-]c(=S)n1NCc1ccc(-c2ccc(Cl)cc2)o1 ZINC000007602180 564015681 /nfs/dbraw/zinc/01/56/81/564015681.db2.gz WJNKXIFTNQZKKS-UHFFFAOYSA-N -1 1 348.859 4.550 40 0 EJABMM Cc1ccc(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000016406750 564024602 /nfs/dbraw/zinc/02/46/02/564024602.db2.gz GQDNVGOKDBWPHT-YBEGLDIGSA-N -1 1 341.457 4.903 40 0 EJABMM O=C1[N-]C(=O)C(=Cc2ccc(Sc3ccc(Cl)cc3)cc2)S1 ZINC000409073377 257880794 /nfs/dbraw/zinc/88/07/94/257880794.db2.gz HFTCUPPZMYOJCT-NTEUORMPSA-N -1 1 347.848 4.815 40 0 EJABMM O=S(=O)([N-]c1ccc2c(c1)oc1ccccc12)c1ccc(F)cc1 ZINC000223979418 564041338 /nfs/dbraw/zinc/04/13/38/564041338.db2.gz HQWHFYZEGQEKSB-UHFFFAOYSA-N -1 1 341.363 4.526 40 0 EJABMM O=S(=O)([N-]c1ccc(-c2ccc(Cl)cc2)cc1)c1ccccc1 ZINC000001621482 563397186 /nfs/dbraw/zinc/39/71/86/563397186.db2.gz GOKCBVHXMAHNRD-UHFFFAOYSA-N -1 1 343.835 4.808 40 0 EJABMM S=c1[n-]nc(-c2ccccc2)n1NCc1ccc(-c2ccccc2)o1 ZINC000007602128 564015672 /nfs/dbraw/zinc/01/56/72/564015672.db2.gz LTEBQNZQQBNFNQ-UHFFFAOYSA-N -1 1 348.431 4.611 40 0 EJABMM CCCCOc1ccc(-c2nc3ccccc3c(=O)[n-]2)cc1OCC ZINC000575410894 564078846 /nfs/dbraw/zinc/07/88/46/564078846.db2.gz KTBYIKVVUUQQLY-UHFFFAOYSA-N -1 1 338.407 4.580 40 0 EJABMM O=c1[n-]c(SCc2ccccc2F)nc2c3ccccc3oc21 ZINC000067259868 215128987 /nfs/dbraw/zinc/12/89/87/215128987.db2.gz KQNARVGWHPTESV-UHFFFAOYSA-N -1 1 326.352 4.513 40 0 EJABMM CC[C@]1(C2CCCCC2)Cc2ccccc2-c2[nH]c(=S)[n-]c(=O)c21 ZINC000005686593 210516406 /nfs/dbraw/zinc/51/64/06/210516406.db2.gz LEXYFSOLVVMROU-HXUWFJFHSA-N -1 1 340.492 4.884 40 0 EJABMM O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)C1CCCCC1 ZINC000000031421 563211667 /nfs/dbraw/zinc/21/16/67/563211667.db2.gz NUXYIFVCAZTDPE-UHFFFAOYSA-N -1 1 336.391 4.719 40 0 EJABMM Cc1cc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)ccc1F ZINC000225603852 564048271 /nfs/dbraw/zinc/04/82/71/564048271.db2.gz AWEBLDKVJXWLHN-UHFFFAOYSA-N -1 1 341.407 4.602 40 0 EJABMM CC(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c([O-])c1 ZINC000070462065 564063631 /nfs/dbraw/zinc/06/36/31/564063631.db2.gz KUBCGYVPRUSWCO-UHFFFAOYSA-N -1 1 344.798 4.838 40 0 EJABMM CCOc1c(Cl)cc(C=C2SC(=S)[N-]C2=O)cc1Cl ZINC000033675299 564128368 /nfs/dbraw/zinc/12/83/68/564128368.db2.gz BKGUOAWIMMRKOL-UITAMQMPSA-N -1 1 334.249 4.721 40 0 EJABMM CC(C)Oc1ccc2ccccc2c1C=C1SC(=S)[N-]C1=O ZINC000078326024 564128621 /nfs/dbraw/zinc/12/86/21/564128621.db2.gz BNQKYMGLLWOABN-DHDCSXOGSA-N -1 1 329.446 4.956 40 0 EJABMM CCn1c(CSCc2ccc(Cl)cc2Cl)n[n-]c1=S ZINC000005909233 563991822 /nfs/dbraw/zinc/99/18/22/563991822.db2.gz ZFUIERSCXXIDFR-UHFFFAOYSA-N -1 1 334.297 4.701 40 0 EJABMM COc1cccc(C[C@@H](C(=O)c2ccc([O-])cc2)c2ccccc2)c1 ZINC000005640561 563543720 /nfs/dbraw/zinc/54/37/20/563543720.db2.gz ZOIWZDVKQPFFKH-OAQYLSRUSA-N -1 1 332.399 4.610 40 0 EJABMM CC1(C)[C@H]2C=C(CCOC(=O)[N-]C(=O)c3ccc(Cl)cc3)C[C@@H]1C2 ZINC000000103618 563996610 /nfs/dbraw/zinc/99/66/10/563996610.db2.gz ACUJRDRFVKBRIY-LSDHHAIUSA-N -1 1 347.842 4.589 40 0 EJABMM O=C(Nc1cccc2ccccc21)c1cc(Br)ccc1[O-] ZINC000003154504 564013584 /nfs/dbraw/zinc/01/35/84/564013584.db2.gz QNZRQWWNVFNWKJ-UHFFFAOYSA-N -1 1 342.192 4.560 40 0 EJABMM CCCc1n[n-]c(=S)n1NCc1ccc(-c2cccc(Cl)c2)o1 ZINC000007602204 564015644 /nfs/dbraw/zinc/01/56/44/564015644.db2.gz VUZDSFCFXYOGBX-UHFFFAOYSA-N -1 1 348.859 4.550 40 0 EJABMM S=c1[n-]nc(-c2ccccc2)n1NC/C=C/c1ccc(Cl)cc1 ZINC000007602373 564015658 /nfs/dbraw/zinc/01/56/58/564015658.db2.gz JJSDIVIIOTXYEL-SNAWJCMRSA-N -1 1 342.855 4.518 40 0 EJABMM CC(C)CC(=O)Nc1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1 ZINC000070462072 564063637 /nfs/dbraw/zinc/06/36/37/564063637.db2.gz BCZUNRRLZHSKQG-UHFFFAOYSA-N -1 1 344.798 4.838 40 0 EJABMM CC(C)C(=O)Nc1ccc([O-])c(-c2nc3cc(C(C)C)ccc3o2)c1 ZINC000070462027 564063648 /nfs/dbraw/zinc/06/36/48/564063648.db2.gz JWCGYUDDSHSOHY-UHFFFAOYSA-N -1 1 338.407 4.918 40 0 EJABMM Cc1ccc(S(=O)(=O)[N-]c2cccc3cc(Cl)ccc32)cc1 ZINC000001871855 564130236 /nfs/dbraw/zinc/13/02/36/564130236.db2.gz SIEAZKUCBOCXER-UHFFFAOYSA-N -1 1 331.824 4.602 40 0 EJABMM O=C([O-])c1cc2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2c(Cl)c1 ZINC000216923069 241223961 /nfs/dbraw/zinc/22/39/61/241223961.db2.gz YAQCJLVXUOCDMH-UHFFFAOYSA-N -1 1 341.581 4.888 40 0 EJABMM O=C1[N-]C(=S)SC1=Cc1ccccc1OCc1ccccc1F ZINC000059224813 257851029 /nfs/dbraw/zinc/85/10/29/257851029.db2.gz VAUBEHTZHCKKIM-OQLLNIDSSA-N -1 1 345.420 4.734 40 0 EJABMM CC(C)c1ccc2oc(-c3cc(N)cc(Br)c3[O-])nc2c1 ZINC000073634562 563921255 /nfs/dbraw/zinc/92/12/55/563921255.db2.gz SRZVMNFACSSKMG-UHFFFAOYSA-N -1 1 347.212 4.669 40 0 EJABMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1-c1ccccc1 ZINC000225594028 564048157 /nfs/dbraw/zinc/04/81/57/564048157.db2.gz UQMUNVORDUSTBI-UHFFFAOYSA-N -1 1 341.407 4.602 40 0 EJABMM CCCCC(=O)Nc1ccc(-c2nc3cc(CC)ccc3o2)c([O-])c1 ZINC000070462043 564063644 /nfs/dbraw/zinc/06/36/44/564063644.db2.gz NAJYFWQDSAAGRF-UHFFFAOYSA-N -1 1 338.407 4.892 40 0 EJABMM CCSc1ccccc1[N-]S(=O)(=O)c1c(C)cc(C)cc1C ZINC000020453038 212131109 /nfs/dbraw/zinc/13/11/09/212131109.db2.gz BFTSAIBXOPDPPS-UHFFFAOYSA-N -1 1 335.494 4.525 40 0 EJABMM Cc1cc(Br)ccc1NCc1ccc([O-])c(Cl)c1 ZINC000048727956 204356246 /nfs/dbraw/zinc/35/62/46/204356246.db2.gz NPYPRSHOIQLINJ-UHFFFAOYSA-N -1 1 326.621 4.729 40 0 EJABMM CCc1ccc2oc(-c3ccc(NC(=O)C(C)(C)C)cc3[O-])nc2c1 ZINC000070462055 564063653 /nfs/dbraw/zinc/06/36/53/564063653.db2.gz PZFGGGJFJQTRLH-UHFFFAOYSA-N -1 1 338.407 4.747 40 0 EJABMM CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c([O-])c1 ZINC000070462063 564063655 /nfs/dbraw/zinc/06/36/55/564063655.db2.gz BEMUEEUNTHAVON-UHFFFAOYSA-N -1 1 330.771 4.592 40 0 EJABMM O=c1oc2cc([O-])ccc2c(-c2ccccc2)c1-c1ccc(O)cc1 ZINC000071404996 215769193 /nfs/dbraw/zinc/76/91/93/215769193.db2.gz MLAIPUZEKYJFIL-UHFFFAOYSA-N -1 1 330.339 4.538 40 0 EJABMM Cc1cc(Nc2ccc(OC(F)F)cc2)c2cccc(C(=O)[O-])c2n1 ZINC000072242845 216082701 /nfs/dbraw/zinc/08/27/01/216082701.db2.gz AKDLQDJLMHCSFU-UHFFFAOYSA-N -1 1 344.317 4.586 40 0 EJABMM [O-]c1c(Br)cc(Br)cc1Cc1ccccc1 ZINC000040542431 201088144 /nfs/dbraw/zinc/08/81/44/201088144.db2.gz IBNIVQVHHBIOSC-UHFFFAOYSA-N -1 1 342.030 4.508 40 0 EJABMM [O-]c1c(Cl)cc(O)c(Cl)c1/C=C/COCc1ccccc1 ZINC000001559544 563392094 /nfs/dbraw/zinc/39/20/94/563392094.db2.gz WDFMGAARHUNEOU-QPJJXVBHSA-N -1 1 325.191 4.635 40 0 EJABMM [O-]c1cc(Cl)c(O)c(/C=C/COCc2ccccc2)c1Cl ZINC000001559544 563392097 /nfs/dbraw/zinc/39/20/97/563392097.db2.gz WDFMGAARHUNEOU-QPJJXVBHSA-N -1 1 325.191 4.635 40 0 EJABMM COc1cccc(C[C@H](C(=O)c2ccc([O-])cc2)c2ccccc2)c1 ZINC000001699179 563404604 /nfs/dbraw/zinc/40/46/04/563404604.db2.gz ZOIWZDVKQPFFKH-NRFANRHFSA-N -1 1 332.399 4.610 40 0 EJABMM Cc1cc(OCc2n[n-]c(=S)n2C2CCCCC2)ccc1Cl ZINC000000151542 563987437 /nfs/dbraw/zinc/98/74/37/563987437.db2.gz DGICYFMCJOQERE-UHFFFAOYSA-N -1 1 337.876 4.987 40 0 EJABMM CCc1cccc(CC)c1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000000571674 564012819 /nfs/dbraw/zinc/01/28/19/564012819.db2.gz NMTJKNQXXMUFJJ-UHFFFAOYSA-N -1 1 339.460 4.765 40 0 EJABMM CC(C)(C)c1ccc(-c2nc3c(cc(C(=O)[O-])cc3Cl)[nH]2)cc1 ZINC000216922888 241223212 /nfs/dbraw/zinc/22/32/12/241223212.db2.gz NQVRKVVVVJTYNN-UHFFFAOYSA-N -1 1 328.799 4.879 40 0 EJABMM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1 ZINC000014255021 563756008 /nfs/dbraw/zinc/75/60/08/563756008.db2.gz MWPDZWLQAUECJG-UHFFFAOYSA-N -1 1 344.263 4.918 40 0 EJABMM O=c1nc(-c2cc(Cl)ccc2[O-])[nH]c2sc3c(c21)CCCCC3 ZINC000408990136 564008700 /nfs/dbraw/zinc/00/87/00/564008700.db2.gz MTZUYILCVJWVRT-UHFFFAOYSA-N -1 1 346.839 4.692 40 0 EJABMM O=C(Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1cccs1 ZINC000020158461 212107464 /nfs/dbraw/zinc/10/74/64/212107464.db2.gz CTNMLHUWAPJHHC-UHFFFAOYSA-N -1 1 336.372 4.514 40 0 EJABMM O=S(=O)([N-]c1ccccc1-c1ccc(Cl)cc1)c1ccccc1 ZINC000001621483 563397100 /nfs/dbraw/zinc/39/71/00/563397100.db2.gz WXBODUDDBIKKRO-UHFFFAOYSA-N -1 1 343.835 4.808 40 0 EJABMM CC(C)c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000006315967 563564847 /nfs/dbraw/zinc/56/48/47/563564847.db2.gz HNJMQVNBOKGSDE-UHFFFAOYSA-N -1 1 343.370 4.630 40 0 EJABMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)c1 ZINC000013948783 563732872 /nfs/dbraw/zinc/73/28/72/563732872.db2.gz LUKHPTBCWMAVDK-UHFFFAOYSA-N -1 1 337.444 4.771 40 0 EJABMM CC[C@@]1(C2CCCCC2)Cc2ccccc2-c2[nH]c(=S)[n-]c(=O)c21 ZINC000005686632 564006032 /nfs/dbraw/zinc/00/60/32/564006032.db2.gz LEXYFSOLVVMROU-FQEVSTJZSA-N -1 1 340.492 4.884 40 0 EJABMM O=C1[N-]C(=S)SC1=Cc1ccccc1OCc1ccc(F)cc1 ZINC000005771221 564014297 /nfs/dbraw/zinc/01/42/97/564014297.db2.gz NIHAYTXBCALHHY-OQLLNIDSSA-N -1 1 345.420 4.734 40 0 EJABMM CCCCC(=O)Nc1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1 ZINC000070462074 564063646 /nfs/dbraw/zinc/06/36/46/564063646.db2.gz HDSWJOCNMGZYIP-UHFFFAOYSA-N -1 1 344.798 4.983 40 0 EJABMM CCCC(=O)Nc1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1 ZINC000070462073 564063622 /nfs/dbraw/zinc/06/36/22/564063622.db2.gz VNVJMIBDQONYAA-UHFFFAOYSA-N -1 1 330.771 4.592 40 0 EJABMM CCc1ccc2oc(-c3ccc(NC(=O)CC(C)C)cc3[O-])nc2c1 ZINC000070462052 564063661 /nfs/dbraw/zinc/06/36/61/564063661.db2.gz OIMXODWNPFBQRQ-UHFFFAOYSA-N -1 1 338.407 4.747 40 0 EJABMM