smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCC(O)=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1 ZINC000085627195 291011333 /nfs/dbraw/zinc/01/13/33/291011333.db2.gz IUOLZVLUKNNKRE-UHFFFAOYSA-N 0 1 346.467 4.755 1 0 biogenic,in-vitro EJAFMN CC(C)c1cccc(CC[C@@]2(C3CCCC3)CC(=O)CC(=O)O2)c1 ZINC000036350465 213087467 /nfs/dbraw/zinc/08/74/67/213087467.db2.gz PBCKOBZTPBNOBL-NRFANRHFSA-N 0 1 328.452 4.578 1 0 EJAFMN C[C@H]1CCCN(Cc2coc(-c3ccc(Cl)cc3Cl)n2)C1 ZINC000072101381 216007990 /nfs/dbraw/zinc/00/79/90/216007990.db2.gz VXRZXKFNHLHAPB-NSHDSACASA-N 0 1 325.239 4.880 1 0 EJAFMN CC(C)c1ccc(CC[C@@]2(C3CCCC3)CC(=O)CC(=O)O2)cc1 ZINC000035013127 202283282 /nfs/dbraw/zinc/28/32/82/202283282.db2.gz KGJJXYKXFVQFOX-NRFANRHFSA-N 0 1 328.452 4.578 1 0 EJAFMN COc1ccc([C@H]2c3c(C)n[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100634662 219103584 /nfs/dbraw/zinc/10/35/84/219103584.db2.gz ICYHSBKPGPUABK-KRWDZBQOSA-N 0 1 337.423 4.577 1 0 EJAFMN Cc1ccc2c(c1)C(C)(C)[C@H]1CCN3Cc4ccccc4C[C@H]3[C@H]1N2 ZINC000026731102 202147789 /nfs/dbraw/zinc/14/77/89/202147789.db2.gz BRTLEVLABXVZDI-NYVOZVTQSA-N 0 1 332.491 4.514 1 0 EJAFMN c1ccc(SC[C@@]23N[C@@H](Cc4ccccc42)c2ccccc23)cc1 ZINC000027889839 202162033 /nfs/dbraw/zinc/16/20/33/202162033.db2.gz SROJYMZCSAUAAA-FCHUYYIVSA-N 0 1 329.468 4.923 1 0 EJAFMN N[C@](c1ccc(Cl)cc1)(c1cccnc1)c1ccccc1Cl ZINC000072102463 216008381 /nfs/dbraw/zinc/00/83/81/216008381.db2.gz ISDDYLQQZJPIMF-GOSISDBHSA-N 0 1 329.230 4.639 1 0 EJAFMN CCOc1ccc([C@H]2Sc3ccccc3N=C3COC(=O)C32)cc1 ZINC000100634932 219103386 /nfs/dbraw/zinc/10/33/86/219103386.db2.gz FDAXTRUEKARFEH-GOSISDBHSA-N 0 1 339.416 4.805 1 0 EJAFMN CC(C)c1ccc(CC[C@]2(C3CCCC3)CC(=O)CC(=O)O2)cc1 ZINC000035013125 213003363 /nfs/dbraw/zinc/00/33/63/213003363.db2.gz KGJJXYKXFVQFOX-OAQYLSRUSA-N 0 1 328.452 4.578 1 0 EJAFMN FC(F)(F)Oc1ccccc1/C=C1\CCN2Cc3ccccc3N=C12 ZINC000101030308 219114236 /nfs/dbraw/zinc/11/42/36/219114236.db2.gz WYXZTTITULJJOY-SDNWHVSQSA-N 0 1 344.336 4.918 1 0 EJAFMN C[C@@H]1CCCN(Cc2coc(-c3ccc(Cl)cc3Cl)n2)C1 ZINC000072101380 216008202 /nfs/dbraw/zinc/00/82/02/216008202.db2.gz VXRZXKFNHLHAPB-LLVKDONJSA-N 0 1 325.239 4.880 1 0 EJAFMN CC(C)c1cccc(CC[C@]2(C3CCCC3)CC(=O)CC(=O)O2)c1 ZINC000036350464 202322872 /nfs/dbraw/zinc/32/28/72/202322872.db2.gz PBCKOBZTPBNOBL-OAQYLSRUSA-N 0 1 328.452 4.578 1 0 EJAFMN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)C)c2)[nH]1 ZINC000071318710 203092191 /nfs/dbraw/zinc/09/21/91/203092191.db2.gz YMBYZMZNBCOMJZ-UHFFFAOYSA-N 0 1 342.443 4.820 1 0 EJAFMN CC(C)[C@](O)(c1cnc[nH]1)c1cccc(-c2ccc(Cl)cc2)c1 ZINC000059971978 214627080 /nfs/dbraw/zinc/62/70/80/214627080.db2.gz NKGXIBYLFKGGQB-LJQANCHMSA-N 0 1 326.827 4.622 1 0 EJAFMN CCC(=O)N1c2ccccc2N=C2CCCC(=O)C2[C@@H]1c1cccnc1 ZINC000100632721 219103547 /nfs/dbraw/zinc/10/35/47/219103547.db2.gz UFYVRKXPZUGDNT-NRFANRHFSA-N 0 1 347.418 4.648 1 0 EJAFMN Cc1ccc2nc(CSc3nnc(-c4ccccc4)s3)[nH]c2c1 ZINC000103185480 219266437 /nfs/dbraw/zinc/26/64/37/219266437.db2.gz LOJFQDWEYQJOQB-UHFFFAOYSA-N 0 1 338.461 4.682 1 0 EJAFMN Clc1c[nH]c2c1c(OCCN1Cc3ccccc3C1)ccc2Cl ZINC000026154167 202138503 /nfs/dbraw/zinc/13/85/03/202138503.db2.gz XSKMHRCLPQLQNB-UHFFFAOYSA-N 0 1 347.245 4.869 1 0 EJAFMN Oc1cc(-c2nc(-c3cccnc3)[nH]c2-c2ccncc2)ccc1Cl ZINC000028563509 202173132 /nfs/dbraw/zinc/17/31/32/202173132.db2.gz AMZKSFNYIWXGDY-UHFFFAOYSA-N 0 1 348.793 4.560 1 0 EJAFMN FC(F)(F)c1ccc(-c2cnc(Nc3cccc4[nH]ncc43)o2)cc1 ZINC000053314805 214176458 /nfs/dbraw/zinc/17/64/58/214176458.db2.gz QRLHBTZPJJLLQB-UHFFFAOYSA-N 0 1 344.296 4.980 1 0 EJAFMN Cc1n[nH]c2c1[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000100641946 219103540 /nfs/dbraw/zinc/10/35/40/219103540.db2.gz IYRSAHAOTHAACT-INIZCTEOSA-N 0 1 325.387 4.707 1 0 EJAFMN Cc1n[nH]c2c1[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000100641944 219103598 /nfs/dbraw/zinc/10/35/98/219103598.db2.gz IYRSAHAOTHAACT-MRXNPFEDSA-N 0 1 325.387 4.707 1 0 EJAFMN Cc1cc(C)cc(CO[C@@H]2/C(=C/c3ccccc3)N3CCC2CC3)c1 ZINC000100713651 219105274 /nfs/dbraw/zinc/10/52/74/219105274.db2.gz HTLSINNHNFLIHS-AMCKHAKVSA-N 0 1 333.475 4.955 1 0 EJAFMN CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1cccc(O)c1-3 ZINC000029041612 202180371 /nfs/dbraw/zinc/18/03/71/202180371.db2.gz HQCQVUAWYQYIHX-HXUWFJFHSA-N 0 1 343.426 4.517 1 0 EJAFMN Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3 ZINC000027105999 202151833 /nfs/dbraw/zinc/15/18/33/202151833.db2.gz JYDCTFIFEUMCFH-HXUWFJFHSA-N 0 1 327.427 4.715 1 0 EJAFMN Fc1cc(C(F)(F)F)cc(Cl)c1Oc1ccc2[nH]nnc2c1 ZINC000034515940 202273313 /nfs/dbraw/zinc/27/33/13/202273313.db2.gz SOGDIHKXJIGUII-UHFFFAOYSA-N 0 1 331.656 4.562 1 0 EJAFMN FC(F)(F)Oc1ccc(Nc2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000040379048 213293071 /nfs/dbraw/zinc/29/30/71/213293071.db2.gz IYXKHSVZPKNRIC-UHFFFAOYSA-N 0 1 327.693 4.859 1 0 EJAFMN CCN1CCC2(CC1)c1ccccc1Oc1ccc(Cl)cc1C2=O ZINC000060051768 202779027 /nfs/dbraw/zinc/77/90/27/202779027.db2.gz RKAFPLRAPNKGNJ-UHFFFAOYSA-N 0 1 341.838 4.682 1 0 EJAFMN CC(C)(C)c1cc(C=CC2N=NC(=S)O2)cc(C(C)(C)C)c1O ZINC000013826636 211647000 /nfs/dbraw/zinc/64/70/00/211647000.db2.gz GSGJLFJLSJOIGJ-BQYQJAHWSA-N 0 1 332.469 4.829 1 0 EJAFMN O=c1oc2c(c(O)c1[C@@H](c1ccccc1)C1CC1)CCCCCCC2 ZINC000100805447 219107347 /nfs/dbraw/zinc/10/73/47/219107347.db2.gz WMCUHWFIGJEXHZ-IBGZPJMESA-N 0 1 338.447 4.936 1 0 EJAFMN C[C@@H]1[C@@H](O)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 ZINC000003902379 210088943 /nfs/dbraw/zinc/08/89/43/210088943.db2.gz BPCLELONGIWKCR-CITFOPHVSA-N 0 1 336.262 4.766 1 0 EJAFMN Fc1cccc(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1 ZINC000028133848 202165420 /nfs/dbraw/zinc/16/54/20/202165420.db2.gz RBNSMUIBIJELNJ-SZPZYZBQSA-N 0 1 330.406 4.853 1 0 EJAFMN Fc1c(F)c(F)c([C@@H]2CN3CCC[C@@H]3c3ccccc32)c(F)c1F ZINC000029235743 202183490 /nfs/dbraw/zinc/18/34/90/202183490.db2.gz WWPPRIFZHGLNFP-VXGBXAGGSA-N 0 1 339.307 4.665 1 0 EJAFMN CCCCN(Cc1coc(-c2ccc(O)cc2)n1)Cc1ccccc1 ZINC000072102848 216008097 /nfs/dbraw/zinc/00/80/97/216008097.db2.gz XWXPSMCTWMBLDR-UHFFFAOYSA-N 0 1 336.435 4.850 1 0 EJAFMN c1ccc2[nH]c(Nc3ccc(Nc4nc5ccccc5[nH]4)cc3)nc2c1 ZINC000034346491 202272747 /nfs/dbraw/zinc/27/27/47/202272747.db2.gz MOWJLIRPLBUMJZ-UHFFFAOYSA-N 0 1 340.390 4.926 1 0 EJAFMN O=c1oc2c(c(O)c1[C@H](c1ccccc1)C1CC1)CCCCCCC2 ZINC000100805444 219107299 /nfs/dbraw/zinc/10/72/99/219107299.db2.gz WMCUHWFIGJEXHZ-LJQANCHMSA-N 0 1 338.447 4.936 1 0 EJAFMN O=c1nc[nH]c2c(C=Cc3ccccc3)c(-c3ccc(F)cc3)sc21 ZINC000084669442 217629384 /nfs/dbraw/zinc/62/93/84/217629384.db2.gz KJJHEHHFJAPRGJ-IZZDOVSWSA-N 0 1 348.402 4.961 1 0 EJAFMN CC(C)(C)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1 ZINC000028563769 581091816 /nfs/dbraw/zinc/09/18/16/581091816.db2.gz GVBAIQGUTPWWPT-UHFFFAOYSA-N 0 1 327.815 4.795 1 0 EJAFMN CCOC(=O)C1=C(C)N=C(c2ccccc2)C[C@@H]1c1ccc(C)cc1 ZINC000169348101 206553938 /nfs/dbraw/zinc/55/39/38/206553938.db2.gz WVBSXFXYFWMWMR-LJQANCHMSA-N 0 1 333.431 4.560 1 0 EJAFMN CC(C)(C)c1cnc(CSc2cnc(Nc3ccncc3)s2)o1 ZINC000026750406 581091833 /nfs/dbraw/zinc/09/18/33/581091833.db2.gz GXAMBYHREJMOKQ-UHFFFAOYSA-N 0 1 346.481 4.860 1 0 EJAFMN Cc1ccc2nc(C3=C(O)c4cccc5cccc(c54)C3=O)ccc2c1 ZINC000100811743 219107822 /nfs/dbraw/zinc/10/78/22/219107822.db2.gz LVUJBGBHHAIKCZ-UHFFFAOYSA-N 0 1 337.378 4.859 3 0 EJAFMN CC(C)[C@@](O)(c1cnc[nH]1)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000071329141 203092858 /nfs/dbraw/zinc/09/28/58/203092858.db2.gz SVOSCUAPCVQCPN-IBGZPJMESA-N 0 1 326.827 4.622 1 0 EJAFMN c1csc(CCCCN2[C@@H]3CC[C@H]2Cc2[nH]c4ccccc4c23)n1 ZINC000012356105 211354272 /nfs/dbraw/zinc/35/42/72/211354272.db2.gz QQLXEKRGAGDWBA-KBXCAEBGSA-N 0 1 337.492 4.709 1 0 EJAFMN COc1ccc2nc(-c3cccc(NC(=O)c4cccs4)c3)[nH]c2c1 ZINC000064437099 214785094 /nfs/dbraw/zinc/78/50/94/214785094.db2.gz OZTDRKCNTDBSRM-UHFFFAOYSA-N 0 1 349.415 4.552 1 0 EJAFMN COc1ccc(-c2ccc3[nH]c(-c4ccc5nc[nH]c5c4)nc3c2)cc1 ZINC000066103741 215011739 /nfs/dbraw/zinc/01/17/39/215011739.db2.gz WMTOQCGNHNKWPG-UHFFFAOYSA-N 0 1 340.386 4.782 1 0 EJAFMN COc1ccc(-c2ccc3nc(-c4ccc5[nH]cnc5c4)[nH]c3c2)cc1 ZINC000066103741 215011743 /nfs/dbraw/zinc/01/17/43/215011743.db2.gz WMTOQCGNHNKWPG-UHFFFAOYSA-N 0 1 340.386 4.782 1 0 EJAFMN Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1 ZINC000066112248 215014296 /nfs/dbraw/zinc/01/42/96/215014296.db2.gz VXRPGIAZNJDSSJ-UHFFFAOYSA-N 0 1 337.732 4.998 1 0 EJAFMN N[C@@](c1ccc(Cl)cc1)(c1cccnc1)c1ccccc1Cl ZINC000072102464 216008481 /nfs/dbraw/zinc/00/84/81/216008481.db2.gz ISDDYLQQZJPIMF-SFHVURJKSA-N 0 1 329.230 4.639 1 0 EJAFMN COc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1 ZINC000073196190 203259377 /nfs/dbraw/zinc/25/93/77/203259377.db2.gz ZYBLHCIRPQDYGD-UHFFFAOYSA-N 0 1 340.386 4.553 1 0 EJAFMN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=C1C=Nc2ccccc21 ZINC000102572217 204041341 /nfs/dbraw/zinc/04/13/41/204041341.db2.gz IUADYGKGLBCALL-WJDWOHSUSA-N 0 1 329.403 4.760 1 0 EJAFMN COc1cccc([C@H]2c3c(C)n[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000101955267 219175866 /nfs/dbraw/zinc/17/58/66/219175866.db2.gz LCYJQZZWIZRKTC-KRWDZBQOSA-N 0 1 337.423 4.577 1 0 EJAFMN Oc1ccccc1-c1nc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1 ZINC000036222963 213077780 /nfs/dbraw/zinc/07/77/80/213077780.db2.gz NNHWDYPGAQBAMO-UHFFFAOYSA-N 0 1 331.350 4.650 1 0 EJAFMN Fc1ccc2nc(-c3cccc(-c4cn5ccc(F)cc5n4)c3)[nH]c2c1 ZINC000073170228 216360213 /nfs/dbraw/zinc/36/02/13/216360213.db2.gz HWDKGVNMSGILAJ-UHFFFAOYSA-N 0 1 346.340 4.823 1 0 EJAFMN CC(C)[C@@](O)(c1c[nH]nn1)c1ccc2cc(-c3cccs3)ccc2c1 ZINC000169334458 528880090 /nfs/dbraw/zinc/88/00/90/528880090.db2.gz WRXRPPQRURPMPT-FQEVSTJZSA-N 0 1 349.459 4.578 1 0 EJAFMN CCC(=O)N1c2ccccc2N=C2CCCC(=O)C2[C@H]1c1cccnc1 ZINC000100632723 219103190 /nfs/dbraw/zinc/10/31/90/219103190.db2.gz UFYVRKXPZUGDNT-OAQYLSRUSA-N 0 1 347.418 4.648 1 0 EJAFMN C[C@H]1[C@H](O)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 ZINC000003902378 210088486 /nfs/dbraw/zinc/08/84/86/210088486.db2.gz BPCLELONGIWKCR-RMDDBIGQSA-N 0 1 336.262 4.766 1 0 EJAFMN CC(C)[C@](O)(c1cnc[nH]1)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000071329140 203092604 /nfs/dbraw/zinc/09/26/04/203092604.db2.gz SVOSCUAPCVQCPN-LJQANCHMSA-N 0 1 326.827 4.622 1 0 EJAFMN Fc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1 ZINC000073141875 203257213 /nfs/dbraw/zinc/25/72/13/203257213.db2.gz BUKQLTRSESWIRN-UHFFFAOYSA-N 0 1 328.350 4.684 1 0 EJAFMN COc1cccc([C@@H]2c3c(C)n[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000101955263 204027136 /nfs/dbraw/zinc/02/71/36/204027136.db2.gz LCYJQZZWIZRKTC-QGZVFWFLSA-N 0 1 337.423 4.577 1 0 EJAFMN