smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1nc2onc(C)c2c(N2CC[NH+](C)CC2)n1 ZINC000021645973 273694376 /nfs/dbraw/zinc/69/43/76/273694376.db2.gz YJUXKVQMNAEWEX-UHFFFAOYSA-N 1 1 305.338 0.855 1 0 DCAFMO C[C@@H]1CCN(C(=O)CO)C[C@H]1N(C)c1[nH+]cnc2[nH]ccc21 ZINC000073280967 191300568 /nfs/dbraw/zinc/30/05/68/191300568.db2.gz CCOHWQFOFWCBMH-ZYHUDNBSSA-N 1 1 303.366 0.623 1 0 DCAFMO CO[C@H]1[C@H](O)C2=CC[N@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000038820215 183010209 /nfs/dbraw/zinc/01/02/09/183010209.db2.gz ZQLQBAUVRGDBJL-BIVLZKPYSA-N 1 1 317.341 0.374 1 0 DCAFMO O=C1CCCN1C[C@@H](O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000103219824 415611746 /nfs/dbraw/zinc/61/17/46/415611746.db2.gz RHSWMANYLKYBHS-AWEZNQCLSA-N 1 1 321.396 0.931 1 0 DCAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)C=C[C@H](O)[C@@H]3O5 ZINC000005599928 181262214 /nfs/dbraw/zinc/26/22/14/181262214.db2.gz WYMBHLXUDPDGQJ-BRJGLHKUSA-N 1 1 301.342 0.313 1 0 DCAFMO CCCC[N@H+]1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1c1ccc(OC)c(O)c1 ZINC000040874462 183145448 /nfs/dbraw/zinc/14/54/48/183145448.db2.gz KJGUDJXMEMZRIH-RAEVTNRLSA-N 1 1 311.378 0.640 1 0 DCAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CCC(=O)[C@H]3O5 ZINC000000001880 180667683 /nfs/dbraw/zinc/66/76/83/180667683.db2.gz UQCNKQCJZOAFTQ-VZEFYGNVSA-N 1 1 301.342 0.745 1 0 DCAFMO CC(C)c1nnc(N2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)s1 ZINC000091738270 193100745 /nfs/dbraw/zinc/10/07/45/193100745.db2.gz WCIQOVSDGMSJNL-VXGBXAGGSA-N 1 1 314.455 0.630 1 0 DCAFMO C[N@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@@]2(O)CCC(=O)[C@H]3O5 ZINC000003831256 290252789 /nfs/dbraw/zinc/25/27/89/290252789.db2.gz UQCNKQCJZOAFTQ-DXEWXGHRSA-N 1 1 301.342 0.745 1 0 DCAFMO Cc1ccc(CN2C[C@@H](N3CC[NH+](C)CC3)CS2(=O)=O)cc1 ZINC000095600419 185382335 /nfs/dbraw/zinc/38/23/35/185382335.db2.gz QQRKNXJCIXQNNI-MRXNPFEDSA-N 1 1 323.462 0.756 3 0 DCAFMO C[N@@H+](CCO)CCN1C(=O)C[C@]2(CCCc3ccccc32)C1=O ZINC000003613198 181041083 /nfs/dbraw/zinc/04/10/83/181041083.db2.gz QOTRTIUPJIWTQI-SFHVURJKSA-N 1 1 316.401 0.944 1 0 DCAFMO C[N@@H+](CCO)CCN1C(=O)C[C@@]2(CCCc3ccccc32)C1=O ZINC000003613202 181040652 /nfs/dbraw/zinc/04/06/52/181040652.db2.gz QOTRTIUPJIWTQI-GOSISDBHSA-N 1 1 316.401 0.944 1 0 DCAFMO CC[C@@]1(O)CCN(C(=O)C[N@H+](C)Cc2ccc(F)cc2)C[C@H]1O ZINC000072474444 191176787 /nfs/dbraw/zinc/17/67/87/191176787.db2.gz MKRWGYGVPQCSLR-NVXWUHKLSA-N 1 1 324.396 0.992 1 0 DCAFMO CC[C@@]1(O)CCN(C(=O)C[N@@H+](C)Cc2ccc(F)cc2)C[C@H]1O ZINC000072474444 191176789 /nfs/dbraw/zinc/17/67/89/191176789.db2.gz MKRWGYGVPQCSLR-NVXWUHKLSA-N 1 1 324.396 0.992 1 0 DCAFMO C[N@H+]1[C@@H]2C[C@@H](O)[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2 ZINC000003871565 181051033 /nfs/dbraw/zinc/05/10/33/181051033.db2.gz WTQYWNWRJNXDEG-RFBLXINOSA-N 1 1 305.374 0.902 1 0 biogenic,in-vitro DCAFMO CCc1nn(CC(=O)N2CC[NH+](CC)CC2)c(=O)c2cccn21 ZINC000020467228 182221050 /nfs/dbraw/zinc/22/10/50/182221050.db2.gz ALRJFDJUWBNIHC-UHFFFAOYSA-N 1 1 317.393 0.223 3 0 DCAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CCC(=O)[C@@H]3O5 ZINC000003875482 181051438 /nfs/dbraw/zinc/05/14/38/181051438.db2.gz UQCNKQCJZOAFTQ-ZCPGHIKRSA-N 1 1 301.342 0.745 1 0 DCAFMO Cn1cc(C[N@H+]2CCC[C@H](Cn3cc(CCCO)nn3)C2)cn1 ZINC000019812336 182152956 /nfs/dbraw/zinc/15/29/56/182152956.db2.gz NLHDBPXRGJVWKT-AWEZNQCLSA-N 1 1 318.425 0.849 1 0 DCAFMO CC(=O)N[C@H]1[C@H]([N@H+]2[C@H]3CC[C@@H]2CCC3)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944956 581098628 /nfs/dbraw/zinc/09/86/28/581098628.db2.gz CBIVFZXLBGGJIX-XPABHHOTSA-N 1 1 307.394 0.619 1 0 DCAFMO COc1cc(Cc2c[nH+]c(N)nc2N)cc2c1NC[C@H](CO)C2 ZINC000029558172 182570476 /nfs/dbraw/zinc/57/04/76/182570476.db2.gz PXEPXKJNUDMGFE-SNVBAGLBSA-N 1 1 315.377 0.817 1 0 DCAFMO O=C1CCCN1C[C@H](O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000103219826 415612008 /nfs/dbraw/zinc/61/20/08/415612008.db2.gz RHSWMANYLKYBHS-CQSZACIVSA-N 1 1 321.396 0.931 1 0 DCAFMO CC(C)C[C@](O)(C(=O)OCC1=CC[N@H+]2CC[C@H](O)[C@@H]12)[C@H](C)O ZINC000095911850 560057814 /nfs/dbraw/zinc/05/78/14/560057814.db2.gz GUUJALLPQBZBHH-YYWXWVFPSA-N 1 1 313.394 0.063 1 0 biogenic,in-vitro DCAFMO CC(=O)O[C@@H]1C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2C(=O)[C@H]1O)[C@@H]34 ZINC000169344564 197744778 /nfs/dbraw/zinc/74/47/78/197744778.db2.gz RWHNFNHPUXWHRP-OLZWRCARSA-N 1 1 322.405 0.384 1 0 DCAFMO CN(C)c1ccc(-c2nc(N)nc(N3CC[NH+](C)CC3)n2)cc1 ZINC000169349143 197745484 /nfs/dbraw/zinc/74/54/84/197745484.db2.gz DCQRUGBVMMTFOE-UHFFFAOYSA-N 1 1 313.409 0.939 1 0 DCAFMO NC(=[NH2+])NCCC[C@H](N)C(=O)Nc1cnc2ccccc2c1 ZINC000103239272 185440202 /nfs/dbraw/zinc/44/02/02/185440202.db2.gz NNLXPVRUGCWFGM-LBPRGKRZSA-N 1 1 300.366 0.764 1 0 DCAFMO CC[NH+]1CCN(C(=O)Cn2ncc3ccsc3c2=O)CC1 ZINC000020355378 182211132 /nfs/dbraw/zinc/21/11/32/182211132.db2.gz JTQQHTPMBFPCGX-UHFFFAOYSA-N 1 1 306.391 0.622 3 0 DCAFMO COCC[N@H+]1CC[C@H](CN2CCCN(c3ncccn3)CC2)C1 ZINC000019790644 274033101 /nfs/dbraw/zinc/03/31/01/274033101.db2.gz KSQAGTPXDRIVRT-MRXNPFEDSA-N 1 1 319.453 0.957 1 0 DCAFMO CC[C@H]([NH3+])COc1nc2c(ncn2C(C)C)c(NC(=N)N)n1 ZINC000095589145 185381881 /nfs/dbraw/zinc/38/18/81/185381881.db2.gz OJNJHTYAWHGSHZ-QMMMGPOBSA-N 1 1 306.374 0.829 1 0 DCAFMO Cc1ccc(CN2C[C@H](N3CC[NH+](C)CC3)CS2(=O)=O)cc1 ZINC000095600418 185382509 /nfs/dbraw/zinc/38/25/09/185382509.db2.gz QQRKNXJCIXQNNI-INIZCTEOSA-N 1 1 323.462 0.756 3 0 DCAFMO CCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2nc[nH+]c(N)c12 ZINC000073198300 191291897 /nfs/dbraw/zinc/29/18/97/191291897.db2.gz KXLDWUJWFIZREZ-UMGHXEBTSA-N 1 1 310.329 0.555 1 0 DCAFMO C[NH+]1CCN([C@H]2CN(C3CCCCC3)S(=O)(=O)C2)CC1 ZINC000095604544 185382607 /nfs/dbraw/zinc/38/26/07/185382607.db2.gz JZXVTGKTFLZAHR-AWEZNQCLSA-N 1 1 301.456 0.581 3 0 DCAFMO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1c1cc(CC)nc(N(C)C)n1 ZINC000091964500 193133440 /nfs/dbraw/zinc/13/34/40/193133440.db2.gz OANMKNXBOUSENG-JQWIXIFHSA-N 1 1 306.414 0.147 1 0 DCAFMO CCCc1nnc(N2CCC(N3CC[NH+](CCO)CC3)CC2)o1 ZINC000095366584 193433888 /nfs/dbraw/zinc/43/38/88/193433888.db2.gz RHPVKDDSPVVYKA-UHFFFAOYSA-N 1 1 323.441 0.601 1 0 DCAFMO C[NH+]1CCN(C(=O)CN2N=C(c3ccccc3)CCC2=O)CC1 ZINC000020688128 182243174 /nfs/dbraw/zinc/24/31/74/182243174.db2.gz AWMWCEOCTCDCMK-UHFFFAOYSA-N 1 1 314.389 0.787 1 0 DCAFMO C[N@H+]1CCC2=C[C@H](O)[C@H]3NC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 ZINC000096908968 185390926 /nfs/dbraw/zinc/39/09/26/185390926.db2.gz DODKLCRQANWRGB-AEAUEXCSSA-N 1 1 314.341 0.616 1 0 DCAFMO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31[C@H](O)C[N@H+](C)C2 ZINC000004102382 181073551 /nfs/dbraw/zinc/07/35/51/181073551.db2.gz YLFKDWVECRVHGB-SYEQVDHESA-N 1 1 303.358 0.821 1 0 DCAFMO C[C@H]1CCN(C(=O)CO)C[C@@H]1N(C)c1[nH+]cnc2[nH]ccc21 ZINC000073280965 191300550 /nfs/dbraw/zinc/30/05/50/191300550.db2.gz CCOHWQFOFWCBMH-JQWIXIFHSA-N 1 1 303.366 0.623 1 0 DCAFMO CC[NH+]1CCN(C(=O)[C@@H](C)n2ncn3cccc3c2=O)CC1 ZINC000020467245 182220730 /nfs/dbraw/zinc/22/07/30/182220730.db2.gz GTMMDLSAIVODAT-GFCCVEGCSA-N 1 1 303.366 0.221 1 0 DCAFMO Cc1cc([C@@H]2CCCN(C(=O)CN3CC[NH+](C)CC3)C2)[nH]n1 ZINC000078902307 545684516 /nfs/dbraw/zinc/68/45/16/545684516.db2.gz IPLYXCLJOADWLC-CQSZACIVSA-N 1 1 305.426 0.672 1 0 DCAFMO C[C@H]1CCN(C(=O)CO)C[C@H]1N(C)c1[nH+]cnc2[nH]ccc21 ZINC000073280969 191300239 /nfs/dbraw/zinc/30/02/39/191300239.db2.gz CCOHWQFOFWCBMH-CMPLNLGQSA-N 1 1 303.366 0.623 1 0 DCAFMO C[C@H](NS(C)(=O)=O)[C@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000022458714 182322168 /nfs/dbraw/zinc/32/21/68/182322168.db2.gz NRNJUMUIHULYBM-WCQYABFASA-N 1 1 317.480 0.974 3 0 DCAFMO C[N@H+]1[C@@H]2C[C@H](OC(=O)[C@@](O)(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12 ZINC000100660285 395763696 /nfs/dbraw/zinc/76/36/96/395763696.db2.gz JEJREKXHLFEVHN-XHOLNKINSA-N 1 1 319.357 0.022 1 0 DCAFMO C[N@@H+]1[C@@H]2C[C@H](OC(=O)[C@@](O)(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12 ZINC000100660285 395763697 /nfs/dbraw/zinc/76/36/97/395763697.db2.gz JEJREKXHLFEVHN-XHOLNKINSA-N 1 1 319.357 0.022 1 0 DCAFMO Cn1cc(C[N@H+]2CCC[C@@H](Cn3cc(CCCO)nn3)C2)cn1 ZINC000019812333 182152769 /nfs/dbraw/zinc/15/27/69/182152769.db2.gz NLHDBPXRGJVWKT-CQSZACIVSA-N 1 1 318.425 0.849 1 0 DCAFMO C[C@@H]1CN(CC[N@H+]2C[C@@H](C)N(C=O)C[C@@H]2C)[C@H](C)CN1C=O ZINC000023480250 182362347 /nfs/dbraw/zinc/36/23/47/182362347.db2.gz GCZCLZLARXQADG-QKPAOTATSA-N 1 1 310.442 0.088 1 0 DCAFMO C[C@@H]1CN(CC[N@@H+]2C[C@@H](C)N(C=O)C[C@H]2C)[C@@H](C)CN1C=O ZINC000023480250 182362348 /nfs/dbraw/zinc/36/23/48/182362348.db2.gz GCZCLZLARXQADG-QKPAOTATSA-N 1 1 310.442 0.088 1 0 DCAFMO C[C@@H]1CN(CC[N@H+]2C[C@@H](C)N(C=O)C[C@H]2C)[C@@H](C)CN1C=O ZINC000023480250 182362349 /nfs/dbraw/zinc/36/23/49/182362349.db2.gz GCZCLZLARXQADG-QKPAOTATSA-N 1 1 310.442 0.088 1 0 DCAFMO C[C@@H](NS(C)(=O)=O)[C@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000022458720 182321986 /nfs/dbraw/zinc/32/19/86/182321986.db2.gz NRNJUMUIHULYBM-DGCLKSJQSA-N 1 1 317.480 0.974 3 0 DCAFMO C[NH+]1CCN(C(=O)C2=NO[C@]3(C2)c2ccccc2NC3=O)CC1 ZINC000095570827 185380588 /nfs/dbraw/zinc/38/05/88/185380588.db2.gz DFBXPIDFXALZJA-MRXNPFEDSA-N 1 1 314.345 0.384 3 0 DCAFMO C[C@H](NS(C)(=O)=O)[C@@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000022458703 182322007 /nfs/dbraw/zinc/32/20/07/182322007.db2.gz NRNJUMUIHULYBM-AAEUAGOBSA-N 1 1 317.480 0.974 3 0 DCAFMO CC[C@@H]([NH3+])COc1nc2c(ncn2C(C)C)c(NC(=N)N)n1 ZINC000095590040 185381873 /nfs/dbraw/zinc/38/18/73/185381873.db2.gz OJNJHTYAWHGSHZ-MRVPVSSYSA-N 1 1 306.374 0.829 1 0 DCAFMO COCC[N@H+]1CC[C@@H](CN2CCCN(c3ncccn3)CC2)C1 ZINC000019790643 274032477 /nfs/dbraw/zinc/03/24/77/274032477.db2.gz KSQAGTPXDRIVRT-INIZCTEOSA-N 1 1 319.453 0.957 1 0 DCAFMO COc1ccccc1OCC(=O)N1C[C@H]2C[N@@H+](C)CCO[C@@H]2C1 ZINC000299842606 257103650 /nfs/dbraw/zinc/10/36/50/257103650.db2.gz VCFHXBGPMRDLNB-CZUORRHYSA-N 1 1 320.389 0.863 1 0 DCAFMO Cc1cc([C@H]2CCCN(C(=O)CN3CC[NH+](C)CC3)C2)[nH]n1 ZINC000078902311 545684098 /nfs/dbraw/zinc/68/40/98/545684098.db2.gz IPLYXCLJOADWLC-AWEZNQCLSA-N 1 1 305.426 0.672 1 0 DCAFMO C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2nc[nH+]c(N)c12 ZINC000073198605 191291479 /nfs/dbraw/zinc/29/14/79/191291479.db2.gz YBXKIKKSBVGWFD-KNJXUWEQSA-N 1 1 308.313 0.635 1 0 DCAFMO CCC[NH2+][C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000026501759 182443908 /nfs/dbraw/zinc/44/39/08/182443908.db2.gz SGNMDWWVUFZKHH-QMMMGPOBSA-N 1 1 324.449 0.614 1 0 DCAFMO CCCCCOCCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000066103718 184389459 /nfs/dbraw/zinc/38/94/59/184389459.db2.gz LLUQYJRYJAPGMA-CAOSSQGBSA-N 1 1 319.442 0.123 1 0 DCAFMO OC[C@H]1CCC2(CCN(c3ncnc4[nH]cnc43)CC2)[NH2+]C1 ZINC000096910473 185391058 /nfs/dbraw/zinc/39/10/58/185391058.db2.gz FYLOWVJRPNBUAZ-NSHDSACASA-N 1 1 302.382 0.684 1 0 DCAFMO OC[C@@H]1CCC2(CCN(c3ncnc4[nH]cnc43)CC2)[NH2+]C1 ZINC000096910474 185391064 /nfs/dbraw/zinc/39/10/64/185391064.db2.gz FYLOWVJRPNBUAZ-LLVKDONJSA-N 1 1 302.382 0.684 1 0 DCAFMO C=Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2nc[nH+]c(N)c12 ZINC000082151424 192362126 /nfs/dbraw/zinc/36/21/26/192362126.db2.gz YBXKIKKSBVGWFD-UMGHXEBTSA-N 1 1 308.313 0.635 1 0 DCAFMO C[NH+]1CCN([C@@H]2CN(C3CCCCC3)S(=O)(=O)C2)CC1 ZINC000095604543 185382722 /nfs/dbraw/zinc/38/27/22/185382722.db2.gz JZXVTGKTFLZAHR-CQSZACIVSA-N 1 1 301.456 0.581 3 0 DCAFMO C[C@@H]1CN(CC[N@H+]2C[C@@H](C)N(C=O)C[C@@H]2C)[C@@H](C)CN1C=O ZINC000023477090 182361656 /nfs/dbraw/zinc/36/16/56/182361656.db2.gz GCZCLZLARXQADG-CAOSSQGBSA-N 1 1 310.442 0.088 1 0 DCAFMO Cc1cc(C)c2c(n1)sn(CC(=O)N1CC[NH+](C)CC1)c2=O ZINC000096910911 185390873 /nfs/dbraw/zinc/39/08/73/185390873.db2.gz KKQAWNXJWFUASZ-UHFFFAOYSA-N 1 1 320.418 0.849 1 0 DCAFMO CCC1=NO[C@@H](Cn2ncc(N3CCC[N@@H+](C)CC3)cc2=O)C1 ZINC000019789790 182149448 /nfs/dbraw/zinc/14/94/48/182149448.db2.gz CZRVEXZBDDIMQS-OAHLLOKOSA-N 1 1 319.409 0.940 1 0 DCAFMO CC(C)n1cnc2c1nc(OC[C@H]1CCC[NH2+]1)nc2NC(=N)N ZINC000095589972 185382100 /nfs/dbraw/zinc/38/21/00/185382100.db2.gz KGKVLKDXPJRNHF-SECBINFHSA-N 1 1 318.385 0.843 1 0 DCAFMO CC(C)C[C@](O)(C(=O)OCC1=CC[N@H+]2CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000095914823 560055448 /nfs/dbraw/zinc/05/54/48/560055448.db2.gz GUUJALLPQBZBHH-ADSMDIBLSA-N 1 1 313.394 0.063 1 0 biogenic,in-vitro DCAFMO C[C@H]1C(=O)O[C@@H](C)[C@@]1(C)C(=O)OCC1=CC[N@H+]2CC[C@@H](O)[C@H]12 ZINC000006037259 181307501 /nfs/dbraw/zinc/30/75/01/181307501.db2.gz ZUGXHQOKJKNPFK-QENPXYIGSA-N 1 1 309.362 0.493 1 0 biogenic,in-vitro DCAFMO CC(=O)O[C@@H]1C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2C(=O)[C@@H]1O)[C@@H]34 ZINC000066075905 184387213 /nfs/dbraw/zinc/38/72/13/184387213.db2.gz RWHNFNHPUXWHRP-NHOPFSRNSA-N 1 1 322.405 0.384 1 0 DCAFMO C[C@@H](NS(C)(=O)=O)[C@@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000022458709 182322304 /nfs/dbraw/zinc/32/23/04/182322304.db2.gz NRNJUMUIHULYBM-YPMHNXCESA-N 1 1 317.480 0.974 3 0 DCAFMO CC[N@H+]1CCN(C)C[C@@H](NC(=O)c2[nH]nc3ccccc32)C1 ZINC000022928228 182341997 /nfs/dbraw/zinc/34/19/97/182341997.db2.gz NACFTHCDWDMEDV-GFCCVEGCSA-N 1 1 301.394 0.929 1 0 DCAFMO CCN1CC[N@H+](C)C[C@@H](NC(=O)c2[nH]nc3ccccc32)C1 ZINC000022928228 182341998 /nfs/dbraw/zinc/34/19/98/182341998.db2.gz NACFTHCDWDMEDV-GFCCVEGCSA-N 1 1 301.394 0.929 1 0 DCAFMO CCN1CC[N@@H+](C)C[C@@H](NC(=O)c2[nH]nc3ccccc32)C1 ZINC000022928228 182341999 /nfs/dbraw/zinc/34/19/99/182341999.db2.gz NACFTHCDWDMEDV-GFCCVEGCSA-N 1 1 301.394 0.929 1 0 DCAFMO C[C@@H]1CN(CC[N@H+]2C[C@H](C)N(C=O)C[C@H]2C)[C@@H](C)CN1C=O ZINC000023480248 182362563 /nfs/dbraw/zinc/36/25/63/182362563.db2.gz GCZCLZLARXQADG-SYMSYNOKSA-N 1 1 310.442 0.088 3 0 DCAFMO C[C@@H]1C[N@@H+](CCN2C[C@H](C)N(C=O)C[C@H]2C)[C@@H](C)CN1C=O ZINC000023480248 182362565 /nfs/dbraw/zinc/36/25/65/182362565.db2.gz GCZCLZLARXQADG-SYMSYNOKSA-N 1 1 310.442 0.088 3 0 DCAFMO C[C@@H]1C[N@H+](CCN2C[C@H](C)N(C=O)C[C@H]2C)[C@@H](C)CN1C=O ZINC000023480248 182362567 /nfs/dbraw/zinc/36/25/67/182362567.db2.gz GCZCLZLARXQADG-SYMSYNOKSA-N 1 1 310.442 0.088 3 0 DCAFMO C[C@@H]1COc2cccc(N3CC[NH+](C)CC3)c2S(=O)(=O)N1 ZINC000095568193 185380358 /nfs/dbraw/zinc/38/03/58/185380358.db2.gz NUCQIFIHTSDYJT-LLVKDONJSA-N 1 1 311.407 0.498 3 0 DCAFMO C[C@@H]1CN(C=O)C[C@@H](C)N1CC[NH+]1[C@@H](C)CN(C=O)C[C@@H]1C ZINC000023480268 182362408 /nfs/dbraw/zinc/36/24/08/182362408.db2.gz FVBASKGPRGZFKZ-RUPPMWDTSA-N 1 1 310.442 0.088 1 0 DCAFMO CCCCCOCCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000066102961 184389534 /nfs/dbraw/zinc/38/95/34/184389534.db2.gz LLUQYJRYJAPGMA-QKPAOTATSA-N 1 1 319.442 0.123 1 0 DCAFMO OC[C@@H]1[C@@H](O)[C@@H](O)C[N@@H+]1Cc1cccc2ccc(Cl)nc21 ZINC000064548751 184299834 /nfs/dbraw/zinc/29/98/34/184299834.db2.gz XHLZIDPVPGGMQE-TYNCELHUSA-N 1 1 308.765 0.787 1 0 DCAFMO OC[C@@H]1[C@@H](O)[C@@H](O)C[N@H+]1Cc1cccc2ccc(Cl)nc21 ZINC000064548751 184299835 /nfs/dbraw/zinc/29/98/35/184299835.db2.gz XHLZIDPVPGGMQE-TYNCELHUSA-N 1 1 308.765 0.787 1 0 DCAFMO CC(=O)N[C@H]1[C@H]([N@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944907 581098696 /nfs/dbraw/zinc/09/86/96/581098696.db2.gz CJRHXCLZYDLFTK-RRFJBIMHSA-N 1 1 309.410 0.866 1 0 DCAFMO CC(=O)N[C@H]1[C@H]([N@@H+](C)C2CCCCC2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944907 581098697 /nfs/dbraw/zinc/09/86/97/581098697.db2.gz CJRHXCLZYDLFTK-RRFJBIMHSA-N 1 1 309.410 0.866 1 0 DCAFMO OC[C@@H]1[C@@H](O)[C@@H](O)C[N@@H+]1Cc1cccc2c(Cl)ccnc12 ZINC000059149026 184135067 /nfs/dbraw/zinc/13/50/67/184135067.db2.gz RULTZSPXXVPACP-VNHYZAJKSA-N 1 1 308.765 0.787 1 0 DCAFMO OC[C@@H]1[C@@H](O)[C@@H](O)C[N@H+]1Cc1cccc2c(Cl)ccnc12 ZINC000059149026 184135069 /nfs/dbraw/zinc/13/50/69/184135069.db2.gz RULTZSPXXVPACP-VNHYZAJKSA-N 1 1 308.765 0.787 1 0 DCAFMO COc1ccc(C[N@@H+]2CCC(=O)N(CCO)CC2)cc1OC ZINC000015934029 182025107 /nfs/dbraw/zinc/02/51/07/182025107.db2.gz SREHYVURYPMXAE-UHFFFAOYSA-N 1 1 308.378 0.730 3 0 DCAFMO Cc1cccc(NC(=O)CNC(=O)CN2CC[NH+](C)CC2)c1C ZINC000022795083 182334870 /nfs/dbraw/zinc/33/48/70/182334870.db2.gz WMGSACSJBVGBAI-UHFFFAOYSA-N 1 1 318.421 0.606 3 0 DCAFMO CN1CC[NH+](CCC(=O)Nc2cccc3c2CNC3=O)CC1 ZINC000022932316 182342857 /nfs/dbraw/zinc/34/28/57/182342857.db2.gz JZLGIPNLMDOTKK-UHFFFAOYSA-N 1 1 302.378 0.506 1 0 DCAFMO C[C@@H]1CN(CC[N@H+]2C[C@H](C)N(C=O)C[C@@H]2C)[C@@H](C)CN1C=O ZINC000023480249 182362618 /nfs/dbraw/zinc/36/26/18/182362618.db2.gz GCZCLZLARXQADG-YHUYYLMFSA-N 1 1 310.442 0.088 3 0 DCAFMO C[C@@H]1C[N@@H+](CCN2C[C@H](C)N(C=O)C[C@@H]2C)[C@@H](C)CN1C=O ZINC000023480249 182362620 /nfs/dbraw/zinc/36/26/20/182362620.db2.gz GCZCLZLARXQADG-YHUYYLMFSA-N 1 1 310.442 0.088 3 0 DCAFMO C[C@@H]1C[N@H+](CCN2C[C@H](C)N(C=O)C[C@@H]2C)[C@@H](C)CN1C=O ZINC000023480249 182362622 /nfs/dbraw/zinc/36/26/22/182362622.db2.gz GCZCLZLARXQADG-YHUYYLMFSA-N 1 1 310.442 0.088 3 0 DCAFMO CCn1c(N)nc2cc(C(=O)N3CCC[N@@H+](C)CC3)cnc21 ZINC000077377251 670395947 /nfs/dbraw/zinc/39/59/47/670395947.db2.gz PZODKZXDFASPAT-UHFFFAOYSA-N 1 1 302.382 0.811 1 0 DCAFMO C[NH+]1CCN(C(=O)C2=NO[C@@]3(C2)c2ccccc2NC3=O)CC1 ZINC000095570826 185380494 /nfs/dbraw/zinc/38/04/94/185380494.db2.gz DFBXPIDFXALZJA-INIZCTEOSA-N 1 1 314.345 0.384 3 0 DCAFMO CC[NH+]1CCN(C(=O)[C@H](C)n2ncn3cccc3c2=O)CC1 ZINC000020467247 182220726 /nfs/dbraw/zinc/22/07/26/182220726.db2.gz GTMMDLSAIVODAT-LBPRGKRZSA-N 1 1 303.366 0.221 1 0 DCAFMO CC(C)[C@](O)(CC(=O)OCC1=CC[N@H+]2CC[C@@H](O)[C@H]12)[C@H](C)O ZINC000069482411 560078314 /nfs/dbraw/zinc/07/83/14/560078314.db2.gz HSLNGMXZIPFAKH-RUAUBTSSSA-N 1 1 313.394 0.063 1 0 biogenic,in-vitro DCAFMO CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2nc[nH+]c(N)c12 ZINC000082148889 192361425 /nfs/dbraw/zinc/36/14/25/192361425.db2.gz KXLDWUJWFIZREZ-KNJXUWEQSA-N 1 1 310.329 0.555 1 0 DCAFMO CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@@H](C)[C@@]34C[C@]5([C@@H]1CCC[N@H+]5CC3)[C@@]24O ZINC000095913394 560056741 /nfs/dbraw/zinc/05/67/41/560056741.db2.gz GEUQIQIOEWRBOW-BEXPWVKBSA-N 1 1 321.417 0.924 1 0 biogenic,in-vitro DCAFMO c1cnc(N2CCO[C@@H]3C[N@H+](CC4CCOCC4)C[C@H]32)nc1 ZINC000299841845 257104058 /nfs/dbraw/zinc/10/40/58/257104058.db2.gz AEHBMTGHTCYNLR-HUUCEWRRSA-N 1 1 304.394 0.793 1 0 DCAFMO COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](O)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000096910740 185390902 /nfs/dbraw/zinc/39/09/02/185390902.db2.gz BJQNUZBUEACKKM-UVYLXKOISA-N 1 1 317.385 0.696 1 0 DCAFMO C[N@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)C=C[C@H](O)[C@@H]3O5 ZINC000040786521 183133469 /nfs/dbraw/zinc/13/34/69/183133469.db2.gz WYMBHLXUDPDGQJ-PASATYPHSA-N 1 1 301.342 0.313 1 0 DCAFMO O=C(N1C[C@H]2C[NH+](Cc3nccs3)C[C@@H]2C1)N1CCOCC1 ZINC000299843806 340532010 /nfs/dbraw/zinc/53/20/10/340532010.db2.gz YMLFOTGUFHJSLU-CHWSQXEVSA-N 1 1 322.434 0.959 1 0 DCAFMO C/C=C1\C[C@@H](C)[C@H](O)C(=O)OCC2=CC[N@@H+]3CC[C@@H](OC1=O)[C@H]23 ZINC000014613855 560223186 /nfs/dbraw/zinc/22/31/86/560223186.db2.gz GDNOZPZFNGELHS-JXGAWUSRSA-N 1 1 321.373 0.803 1 0 biogenic,in-vitro DCAFMO C/C=C1\C[C@@H](C)[C@H](O)C(=O)OCC2=CC[N@H+]3CC[C@@H](OC1=O)[C@H]23 ZINC000014613855 560223188 /nfs/dbraw/zinc/22/31/88/560223188.db2.gz GDNOZPZFNGELHS-JXGAWUSRSA-N 1 1 321.373 0.803 1 0 biogenic,in-vitro DCAFMO Cc1nc(N)sc1C(=O)N[C@H]1C[N@@H+](CCO)C[C@@H]1C1CC1 ZINC000091536624 193070291 /nfs/dbraw/zinc/07/02/91/193070291.db2.gz YSBURUFMDNSCDT-MNOVXSKESA-N 1 1 310.423 0.466 1 0 DCAFMO CCC1=NO[C@H](Cn2ncc(N3CCC[N@@H+](C)CC3)cc2=O)C1 ZINC000019789792 182149401 /nfs/dbraw/zinc/14/94/01/182149401.db2.gz CZRVEXZBDDIMQS-HNNXBMFYSA-N 1 1 319.409 0.940 1 0 DCAFMO Cn1cc(N2C[C@H]3C[N@@H+](CC4CCOCC4)C[C@@H]3C2=O)cn1 ZINC000299841884 257103784 /nfs/dbraw/zinc/10/37/84/257103784.db2.gz AVYZXIMCSOHZFV-HIFRSBDPSA-N 1 1 304.394 0.741 1 0 DCAFMO COCC[N@@H+]1CCO[C@H]2CCN(C(=O)c3ccnnc3)CC[C@H]21 ZINC000299842539 257103972 /nfs/dbraw/zinc/10/39/72/257103972.db2.gz RKWOTQAMKXOCGM-CABCVRRESA-N 1 1 320.393 0.428 1 0 DCAFMO COCC[N@H+]1CCO[C@H]2CCN(C(=O)c3ccnnc3)CC[C@H]21 ZINC000299842539 257103973 /nfs/dbraw/zinc/10/39/73/257103973.db2.gz RKWOTQAMKXOCGM-CABCVRRESA-N 1 1 320.393 0.428 1 0 DCAFMO CC(=O)O[C@H]1C[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2C(=O)[C@@H]1O)[C@@H]34 ZINC000066075907 184387044 /nfs/dbraw/zinc/38/70/44/184387044.db2.gz RWHNFNHPUXWHRP-CIUQCDBWSA-N 1 1 322.405 0.384 1 0 DCAFMO