smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCOc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1 ZINC000082153412 1104980354 /nfs/dbraw/zinc/98/03/54/1104980354.db2.gz QBWYEQWVMQICMX-UHFFFAOYSA-N 0 1 340.489 2.580 1 0 EFAFMN C[C@@H](c1ccc(F)cc1C(F)(F)F)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000014948133 201944116 /nfs/dbraw/zinc/94/41/16/201944116.db2.gz NRNDRDJBWABBEZ-FWDPORAESA-N 0 1 336.304 2.846 1 0 EFAFMN COc1ccc(-c2cc(=O)c3c(O)cc(O)c(OC)c3o2)cc1OC ZINC000014645293 290982228 /nfs/dbraw/zinc/98/22/28/290982228.db2.gz YSSFBMRXSHCURK-UHFFFAOYSA-N 0 1 344.319 2.897 1 0 biogenic,in-vitro EFAFMN COc1ccc(Oc2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1O ZINC000014811473 290982458 /nfs/dbraw/zinc/98/24/58/290982458.db2.gz MEVADFZPXVBPPE-UHFFFAOYSA-N 0 1 346.291 2.719 1 0 biogenic,in-vitro EFAFMN COc1ccc(C)cc1NC(=O)N1CCC(CN2CCOCC2)CC1 ZINC000020532076 202048219 /nfs/dbraw/zinc/04/82/19/202048219.db2.gz ZKBQGNBCYBSKRD-UHFFFAOYSA-N 0 1 347.459 2.580 1 0 EFAFMN O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(F)cc1 ZINC000028524979 202171209 /nfs/dbraw/zinc/17/12/09/202171209.db2.gz OQFNODATXJBYQO-RTBURBONSA-N 0 1 339.414 2.656 1 0 EFAFMN O=C(Nc1ccc(F)cc1)C1=C(O)[C@@H](CCc2ccccc2)NC1=O ZINC000029126951 202181698 /nfs/dbraw/zinc/18/16/98/202181698.db2.gz GDEJDXFNHSTNQW-OAHLLOKOSA-N 0 1 340.354 2.708 1 0 EFAFMN CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-n3cccn3)c2[nH]1 ZINC000040423346 202439103 /nfs/dbraw/zinc/43/91/03/202439103.db2.gz DIIRMLRBGBCXMK-UHFFFAOYSA-N 0 1 347.382 2.952 1 0 EFAFMN O=C([O-])c1cc(C[N@H+]2CCc3ccccc3C2)c2ccccn2c1=O ZINC000066097798 202879018 /nfs/dbraw/zinc/87/90/18/202879018.db2.gz ODGUVXBIPINKLO-UHFFFAOYSA-N 0 1 334.375 2.556 1 0 EFAFMN CN1CCC[C@@H]1Cn1nc(Cc2ccc(O)cc2)c2ccccc2c1=O ZINC000071318422 203092476 /nfs/dbraw/zinc/09/24/76/203092476.db2.gz UJMUXUJLIHKBEA-MRXNPFEDSA-N 0 1 349.434 2.787 1 0 EFAFMN COC(=O)C1=CC([C@@H]2CCCCC(O)=C2C(=O)OC)CCCC1=O ZINC000102920487 204054381 /nfs/dbraw/zinc/05/43/81/204054381.db2.gz DNCPMBDRNMUOMB-LRDDRELGSA-N 0 1 336.384 2.630 1 0 EFAFMN Cc1occc1C(=O)N1CC[C@H]2[C@@H]1CCN2Cc1cccc(C)n1 ZINC000299843035 257655608 /nfs/dbraw/zinc/65/56/08/257655608.db2.gz LFBWBGWQVQIJOW-ROUUACIJSA-N 0 1 325.412 2.780 1 0 EFAFMN O=C(Nc1ccc(N2CCCCC2)cc1)N1CCc2nc[nH]c2C1 ZINC000052569875 132184575 /nfs/dbraw/zinc/18/45/75/132184575.db2.gz CSSVHUNGYUVGHB-UHFFFAOYSA-N 0 1 325.416 2.990 1 0 EFAFMN Cc1nc(CN(C)[C@H]2CCN(Cc3ccc4ccccc4n3)C2)no1 ZINC000076047353 472252303 /nfs/dbraw/zinc/25/23/03/472252303.db2.gz ZKHLLZKAVRRBCR-KRWDZBQOSA-N 0 1 337.427 2.633 1 0 EFAFMN COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O)cc1 ZINC000006411538 560205705 /nfs/dbraw/zinc/20/57/05/560205705.db2.gz MSLBFGWANLXSOK-UHFFFAOYSA-N 0 1 330.292 2.594 1 0 biogenic,in-vitro EFAFMN COc1ccccc1NS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C ZINC000000182697 1335913344 /nfs/dbraw/zinc/91/33/44/1335913344.db2.gz NETXAUJXYLGNPC-SJKOYZFVSA-N 0 1 337.441 2.832 1 0 EFAFMN CCN(CC)C(=O)N[C@H]1C[C@H]2c3cccc4[nH]cc(c43)C[C@@H]2N(C)C1 ZINC000003875069 210082032 /nfs/dbraw/zinc/08/20/32/210082032.db2.gz JOAHPSVPXZTVEP-ZVZYQTTQSA-N 0 1 340.471 2.932 1 0 in-vitro EFAFMN C[C@H](c1ccccn1)N(C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000067677303 215183024 /nfs/dbraw/zinc/18/30/24/215183024.db2.gz XGBOGUWDQNSUCZ-GFCCVEGCSA-N 0 1 337.379 2.845 1 0 EFAFMN O=C1NC(=O)/C(=C/c2ccc(-c3cc(=O)c4ccccc4o3)cc2)N1 ZINC000039176995 213231693 /nfs/dbraw/zinc/23/16/93/213231693.db2.gz IOASMFVWZCPUFA-ZROIWOOFSA-N 0 1 332.315 2.640 1 0 EFAFMN CCOC(=O)c1ccc(-n2cccc2C=C2NC(=O)NC2=O)cc1 ZINC000036380146 213091824 /nfs/dbraw/zinc/09/18/24/213091824.db2.gz WFXMVRXENNDAML-UVTDQMKNSA-N 0 1 325.324 2.675 3 0 EFAFMN CCc1n[nH]c2c1CN(Cc1cc(=O)n3c4c(cccc14)CCC3)CC2 ZINC000023251788 212365198 /nfs/dbraw/zinc/36/51/98/212365198.db2.gz BPDLQULLYJJZNC-UHFFFAOYSA-N 0 1 348.450 2.792 1 0 EFAFMN O=C([O-])[C@H]1CCC[C@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@H]3[C@@H](O)[C@@H]21 ZINC000013139106 304190329 /nfs/dbraw/zinc/19/03/29/304190329.db2.gz FAJGWXJPBTUEOP-RNQHOBNJSA-N 0 1 340.423 2.559 1 0 EFAFMN O=C([O-])[C@H]1CCC[C@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@H]3[C@@H](O)[C@@H]21 ZINC000013139106 304190334 /nfs/dbraw/zinc/19/03/34/304190334.db2.gz FAJGWXJPBTUEOP-RNQHOBNJSA-N 0 1 340.423 2.559 1 0 EFAFMN Nc1nc(N)c2c(n1)CC[C@@H](Cc1cccc(OC(F)(F)F)c1)C2 ZINC000005974052 210570119 /nfs/dbraw/zinc/57/01/19/210570119.db2.gz GMRSQGMZHOCITF-JTQLQIEISA-N 0 1 338.333 2.887 1 0 EFAFMN CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2N(C)C1 ZINC000004245703 560197873 /nfs/dbraw/zinc/19/78/73/560197873.db2.gz JOAHPSVPXZTVEP-QGPMSJSTSA-N 0 1 340.471 2.932 1 0 in-vitro EFAFMN CO[C@H]1Oc2cc(O)ccc2-c2c(=O)c3c(O)c(C)c(O)cc3oc21 ZINC000013378580 560215750 /nfs/dbraw/zinc/21/57/50/560215750.db2.gz ZESAOJOQKPXOPG-SFHVURJKSA-N 0 1 342.303 2.923 1 0 biogenic,in-vitro EFAFMN COc1c(O)cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc12 ZINC000014779880 560226289 /nfs/dbraw/zinc/22/62/89/560226289.db2.gz QEXFTGWTWYZALN-UHFFFAOYSA-N 0 1 330.292 2.594 1 0 biogenic,in-vitro EFAFMN COc1ccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c(Cl)n1 ZINC000587084085 1316551944 /nfs/dbraw/zinc/55/19/44/1316551944.db2.gz UXBWTBFFXHLDNB-UHFFFAOYSA-N 0 1 330.731 2.618 1 0 EFAFMN Nc1nc(N)c2c(n1)CC[C@H](Cc1ccc(OC(F)(F)F)cc1)C2 ZINC000003814899 210076869 /nfs/dbraw/zinc/07/68/69/210076869.db2.gz XWYNMTCVJRLFSS-SNVBAGLBSA-N 0 1 338.333 2.887 1 0 EFAFMN COc1cc(=O)c2c(O)cc(-c3cc(O)c(OC)c(OC)c3)oc-2c1 ZINC000003589846 210059295 /nfs/dbraw/zinc/05/92/95/210059295.db2.gz WFVABHHWJPWNJJ-UHFFFAOYSA-N 0 1 344.319 2.897 1 0 EFAFMN COc1cc(O)c2c(=O)cc(-c3cc(O)c(OC)c(OC)c3)oc2c1 ZINC000003589846 210059298 /nfs/dbraw/zinc/05/92/98/210059298.db2.gz WFVABHHWJPWNJJ-UHFFFAOYSA-N 0 1 344.319 2.897 1 0 EFAFMN Cc1c(NC(=O)Cc2ccc(Cl)cc2)ccc2nc(N)nc(N)c12 ZINC000025968726 212503538 /nfs/dbraw/zinc/50/35/38/212503538.db2.gz WVFXIZUNABNAHT-UHFFFAOYSA-N 0 1 341.802 2.937 1 0 EFAFMN O=C1N(CC2CCCCC2)CCC[C@@]12CCN(Cc1ncc[nH]1)C2 ZINC000012305263 211339179 /nfs/dbraw/zinc/33/91/79/211339179.db2.gz NDUXRJXEEXEMTB-IBGZPJMESA-N 0 1 330.476 2.805 1 0 EFAFMN C[N@H+]1C[C@@H](n2cnc(-c3ccccc3)c2-c2ccccn2)C[C@H]1C(=O)[O-] ZINC000091364758 217997067 /nfs/dbraw/zinc/99/70/67/217997067.db2.gz ZMCWLIMJNAMURC-RDJZCZTQSA-N 0 1 348.406 2.942 1 0 EFAFMN COc1ccc([C@@H](C(=O)[O-])N2CCC[N@H+](C3CCCCC3)CC2)cn1 ZINC000095367365 295203033 /nfs/dbraw/zinc/20/30/33/295203033.db2.gz BGPBPBPQVLLUDZ-SFHVURJKSA-N 0 1 347.459 2.556 1 0 EFAFMN COc1ccc([C@H](C(=O)[O-])N2CCC[N@H+](C3CCCCC3)CC2)cn1 ZINC000095367366 295233387 /nfs/dbraw/zinc/23/33/87/295233387.db2.gz BGPBPBPQVLLUDZ-GOSISDBHSA-N 0 1 347.459 2.556 1 0 EFAFMN CC[C@@H](C)N1Cc2c(c3ccccc3nc2N2CCN(C)CC2)C1=O ZINC000013644239 535567946 /nfs/dbraw/zinc/56/79/46/535567946.db2.gz JVFCOYQBUSTUJO-CQSZACIVSA-N 0 1 338.455 2.741 1 0 EFAFMN COc1cc(C)c(S(=O)(=O)Nc2c(C)nn(C)c2C)c(C)c1C ZINC000082149618 1295458288 /nfs/dbraw/zinc/45/82/88/1295458288.db2.gz FHWPTZQYVNRXMX-UHFFFAOYSA-N 0 1 337.445 2.772 1 0 in-vitro EFAFMN COc1c(F)cc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1F ZINC000587133837 1316552357 /nfs/dbraw/zinc/55/23/57/1316552357.db2.gz COCYEWJZJYXBER-UHFFFAOYSA-N 0 1 331.278 2.848 1 0 EFAFMN C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(Cl)c(N)cc3[O-])CC[N@H+]12 ZINC000003951727 210094739 /nfs/dbraw/zinc/09/47/39/210094739.db2.gz SQQXDSFKORQHET-GRYCIOLGSA-N 0 1 337.851 2.763 1 0 in-vivo EFAFMN C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(Cl)c(N)cc3[O-])CC[N@@H+]12 ZINC000003951727 210094742 /nfs/dbraw/zinc/09/47/42/210094742.db2.gz SQQXDSFKORQHET-GRYCIOLGSA-N 0 1 337.851 2.763 1 0 in-vivo EFAFMN CCOC(=O)C1(C(=O)c2ccccc2)SCC(N(C)C)CS1 ZINC000103169658 219265236 /nfs/dbraw/zinc/26/52/36/219265236.db2.gz XJHOFESXVJVBHH-UHFFFAOYSA-N 0 1 339.482 2.539 1 0 EFAFMN CCN1CCN(c2ncnc3sc(Nc4ccccc4)nc32)CC1 ZINC000103287379 219283342 /nfs/dbraw/zinc/28/33/42/219283342.db2.gz VUMXVAVTACGLEO-UHFFFAOYSA-N 0 1 340.456 2.972 1 0 EFAFMN COc1cc2oc3c(c(=O)c2c(O)c1OC)OCc1cccc(O)c1-3 ZINC000014725557 290982328 /nfs/dbraw/zinc/98/23/28/290982328.db2.gz QVHFICYAHDSZBK-UHFFFAOYSA-N 0 1 342.303 2.781 1 0 biogenic,in-vitro EFAFMN O=C(c1cc(-c2ccc(Cl)cc2Cl)[nH]n1)N1CCOCC1 ZINC000040403350 213298479 /nfs/dbraw/zinc/29/84/79/213298479.db2.gz VZTPMJQBHNOGHM-UHFFFAOYSA-N 0 1 326.183 2.856 1 0 EFAFMN COc1ccc(C2(NC(C)=O)CCN(Cc3cccnc3)CC2)cc1 ZINC000004927323 210326040 /nfs/dbraw/zinc/32/60/40/210326040.db2.gz BLRHINVNQZOOKK-UHFFFAOYSA-N 0 1 339.439 2.718 3 0 EFAFMN CN1CCN(c2ccc3[nH]c(-c4n[nH]c5ccccc54)nc3c2)CC1 ZINC000036176911 132390703 /nfs/dbraw/zinc/39/07/03/132390703.db2.gz RBOQJYWZBIOHKR-UHFFFAOYSA-N 0 1 332.411 2.858 1 0 EFAFMN Cc1nc(CN(C)[C@@H]2CCN(Cc3ccc4ccccc4n3)C2)no1 ZINC000076047352 472251036 /nfs/dbraw/zinc/25/10/36/472251036.db2.gz ZKHLLZKAVRRBCR-QGZVFWFLSA-N 0 1 337.427 2.633 1 0 EFAFMN CC1(C)C[C@@]1(C(=O)NCCCCN1CCOCC1)c1ccc(F)cc1 ZINC000874060199 1290186418 /nfs/dbraw/zinc/18/64/18/1290186418.db2.gz UBGWPCADLKGFKD-FQEVSTJZSA-N 0 1 348.462 2.722 1 0 EFAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2ccc(C=O)cc2)C1C(=O)OC ZINC000026385807 202142885 /nfs/dbraw/zinc/14/28/85/202142885.db2.gz SDDDDTFBAWGGJK-WECAROLCSA-N 0 1 329.352 2.920 1 0 EFAFMN O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(F)cc1 ZINC000034634526 202274249 /nfs/dbraw/zinc/27/42/49/202274249.db2.gz OQFNODATXJBYQO-RBUKOAKNSA-N 0 1 339.414 2.656 1 0 EFAFMN COc1ccc2c(c1)[nH]nc2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000035259839 202292345 /nfs/dbraw/zinc/29/23/45/202292345.db2.gz MJBZIPZVQFVULA-UHFFFAOYSA-N 0 1 342.351 2.828 1 0 EFAFMN O[C@@H](CN1CCOCC1)[C@H](c1ccccc1)n1ccc2ccccc21 ZINC000035839989 202310391 /nfs/dbraw/zinc/31/03/91/202310391.db2.gz DXTDNUFZTNALDJ-SFTDATJTSA-N 0 1 336.435 2.924 1 0 EFAFMN CSc1ccccc1NC(=S)NCc1nc(Cl)cnc1N ZINC000071296045 203090804 /nfs/dbraw/zinc/09/08/04/203090804.db2.gz MNGBOMSYSNDYPE-UHFFFAOYSA-N 0 1 339.877 2.921 1 0 EFAFMN CCC1(CC)C[C@@H](CN2CCN(c3ccc(O)cc3)CC2)OC1=O ZINC000103221307 204066930 /nfs/dbraw/zinc/06/69/30/204066930.db2.gz QZEUGCAGTXMMLV-KRWDZBQOSA-N 0 1 332.444 2.636 1 0 EFAFMN COC(=O)C1=CC([C@H]2CCCCC(O)=C2C(=O)OC)CCCC1=O ZINC000102920494 204054857 /nfs/dbraw/zinc/05/48/57/204054857.db2.gz DNCPMBDRNMUOMB-WBMJQRKESA-N 0 1 336.384 2.630 1 0 EFAFMN COC(=O)C1=CC([C@H]2CCCCC(O)=C2C(=O)OC)CCCC1=O ZINC000102920490 204055275 /nfs/dbraw/zinc/05/52/75/204055275.db2.gz DNCPMBDRNMUOMB-MLGOLLRUSA-N 0 1 336.384 2.630 1 0 EFAFMN COc1ccc(S(=O)(=O)Nc2cccc3cccnc32)c(N)c1 ZINC000013815809 207537392 /nfs/dbraw/zinc/53/73/92/207537392.db2.gz VKQOIZUNHIVGHA-UHFFFAOYSA-N 0 1 329.381 2.626 1 0 EFAFMN C[C@@H](c1cccnc1)N(C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000067851154 274278659 /nfs/dbraw/zinc/27/86/59/274278659.db2.gz RGJQCKMRUKKWKY-LBPRGKRZSA-N 0 1 337.379 2.845 1 0 EFAFMN CCc1cnc(N2CCN(Cc3ccccc3-c3cn[nH]c3)CC2)nc1 ZINC000066080434 536059446 /nfs/dbraw/zinc/05/94/46/536059446.db2.gz NHKLMKXWYFTXGA-UHFFFAOYSA-N 0 1 348.454 2.751 1 0 EFAFMN COc1cc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2cc1C ZINC000586950825 1316551432 /nfs/dbraw/zinc/55/14/32/1316551432.db2.gz 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