smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1I ZINC000000537850 482528475 /nfs/dbraw/zinc/52/84/75/482528475.db2.gz XQFRJNBWHJMXHO-VQVTYTSYSA-N -1 3 354.100 -1.218 50 0 in-vitro FAAAHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I ZINC000001081238 210314609 /nfs/dbraw/zinc/31/46/09/210314609.db2.gz RKSLVDIXBGWPIS-UAKXSSHOSA-N -1 3 370.099 -2.247 50 0 FAAAHM CN1CCN(c2nc3c(nc[n-]c3=O)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)CC1 ZINC000002151124 482529738 /nfs/dbraw/zinc/52/97/38/482529738.db2.gz ULNYWSYTZHUVLX-AEHQLWAISA-N -1 3 366.378 -2.517 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1 ZINC000002571374 483716995 /nfs/dbraw/zinc/71/69/95/483716995.db2.gz YLAPSBFYSPSPLA-SFOZADRHSA-N -1 3 363.124 -2.213 50 0 FAAAHM Cn1c(N)c(C(=O)COC(=O)c2cc(=O)[n-]c(=O)[nH]2)c(=O)n(C)c1=O ZINC000003233053 483722686 /nfs/dbraw/zinc/72/26/86/483722686.db2.gz KOKNRSGUPSCPOL-UHFFFAOYSA-N -1 3 351.275 -2.918 50 0 FAAAHM Nc1c(=O)[n-]c(=O)[nH]c1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 ZINC000003434395 483723376 /nfs/dbraw/zinc/72/33/76/483723376.db2.gz BCIDDZGYKUMWOP-UHFFFAOYSA-N -1 3 362.298 -1.153 50 0 FAAAHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I ZINC000003586101 482530808 /nfs/dbraw/zinc/53/08/08/482530808.db2.gz XQFRJNBWHJMXHO-ACZMJKKPSA-N -1 3 354.100 -1.218 50 0 in-vitro FAAAHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I ZINC000003834173 482707882 /nfs/dbraw/zinc/70/78/82/482707882.db2.gz XQFRJNBWHJMXHO-RRKCRQDMSA-N -1 3 354.100 -1.218 50 0 biogenic,world FAAAHM O=c1[n-]cnc2c1nc(N1CCCCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004018108 483723858 /nfs/dbraw/zinc/72/38/58/483723858.db2.gz RLJFXPQTJCNTCL-AGSIJNCFSA-N -1 3 351.363 -1.279 50 0 FAAAHM O=c1[n-]cnc2c1nc(N1CCCCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004018110 204117739 /nfs/dbraw/zinc/11/77/39/204117739.db2.gz RLJFXPQTJCNTCL-ZMZKGCHWSA-N -1 3 351.363 -1.279 50 0 FAAAHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I ZINC000004216113 219554541 /nfs/dbraw/zinc/55/45/41/219554541.db2.gz IPVFGAYTKQKGBM-BYPJNBLXSA-N -1 3 372.090 -1.270 50 0 investigational FAAAHM O=c1[n-]cnc2c1nc(N1CCOCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004257481 207009898 /nfs/dbraw/zinc/00/98/98/207009898.db2.gz JQVIHFVVMMXNPV-YTDXRRJTSA-N -1 3 353.335 -2.432 50 0 FAAAHM O=c1[n-]cnc2c1nc(N1CCOCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004257483 482532838 /nfs/dbraw/zinc/53/28/38/482532838.db2.gz JQVIHFVVMMXNPV-DTITTZBUSA-N -1 3 353.335 -2.432 50 0 FAAAHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1I ZINC000004336849 204133882 /nfs/dbraw/zinc/13/38/82/204133882.db2.gz RKSLVDIXBGWPIS-BYPJNBLXSA-N -1 3 370.099 -2.247 50 0 FAAAHM O=c1[n-]cnc2c1nc(N1CCCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000004457928 482532024 /nfs/dbraw/zinc/53/20/24/482532024.db2.gz RLJFXPQTJCNTCL-IDTAVKCVSA-N -1 3 351.363 -1.279 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1 ZINC000004786922 482532204 /nfs/dbraw/zinc/53/22/04/482532204.db2.gz YLAPSBFYSPSPLA-REZRJACNSA-N -1 3 363.124 -1.801 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1 ZINC000004786926 482532594 /nfs/dbraw/zinc/53/25/94/482532594.db2.gz YLAPSBFYSPSPLA-WCHFOYDZSA-N -1 3 363.124 -1.801 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 ZINC000005131885 483348693 /nfs/dbraw/zinc/34/86/93/483348693.db2.gz YLAPSBFYSPSPLA-UMMCILCDSA-N -1 3 363.124 -2.213 50 0 FAAAHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1I ZINC000005223557 482704381 /nfs/dbraw/zinc/70/43/81/482704381.db2.gz XQFRJNBWHJMXHO-XVMARJQXSA-N -1 3 354.100 -1.218 50 0 biogenic,in-man FAAAHM O=c1[n-]cnc2c1nc(N1CCCCC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000005886092 206241039 /nfs/dbraw/zinc/24/10/39/206241039.db2.gz RLJFXPQTJCNTCL-AEHQLWAISA-N -1 3 351.363 -1.279 50 0 FAAAHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1I ZINC000006090975 482535460 /nfs/dbraw/zinc/53/54/60/482535460.db2.gz RKSLVDIXBGWPIS-MNCSTQPFSA-N -1 3 370.099 -2.247 50 0 FAAAHM CN1CCN(c2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC000008762259 206247922 /nfs/dbraw/zinc/24/79/22/206247922.db2.gz ULNYWSYTZHUVLX-IDTAVKCVSA-N -1 3 366.378 -2.517 50 0 FAAAHM O=c1[n-]cnc2c1nc(N1CCOCC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008817088 291021306 /nfs/dbraw/zinc/02/13/06/291021306.db2.gz JQVIHFVVMMXNPV-OJPPFWEXSA-N -1 3 353.335 -2.432 50 0 FAAAHM Cn1c(=O)cc(CNC(=O)C[N-]S(=O)(=O)c2cccs2)n(C)c1=O ZINC000009409493 207269940 /nfs/dbraw/zinc/26/99/40/207269940.db2.gz GHZQOFKBHYXFNM-UHFFFAOYSA-N -1 3 372.428 -1.260 50 0 FAAAHM CN1CCN(c2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000012318136 482541496 /nfs/dbraw/zinc/54/14/96/482541496.db2.gz ULNYWSYTZHUVLX-GCDPNZCJSA-N -1 3 366.378 -2.517 50 0 FAAAHM CC1CCN(c2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC000012318139 482885754 /nfs/dbraw/zinc/88/57/54/482885754.db2.gz UONWPCCRGXTMPY-ADGXKJENSA-N -1 3 365.390 -1.033 50 0 FAAAHM CN1CCN(c2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CC1 ZINC000012658809 220017363 /nfs/dbraw/zinc/01/73/63/220017363.db2.gz ULNYWSYTZHUVLX-RTOGKPCTSA-N -1 3 366.378 -2.517 50 0 FAAAHM CN1CCN(c2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC1 ZINC000012658812 206334354 /nfs/dbraw/zinc/33/43/54/206334354.db2.gz ULNYWSYTZHUVLX-JMLLCIOISA-N -1 3 366.378 -2.517 50 0 FAAAHM O=c1[n-]cnc2c1nc(N1CCOCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000012661024 483140637 /nfs/dbraw/zinc/14/06/37/483140637.db2.gz JQVIHFVVMMXNPV-QYVSTXNMSA-N -1 3 353.335 -2.432 50 0 FAAAHM O=c1[n-]cnc2c1nc(N1CCOCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000013306054 204526954 /nfs/dbraw/zinc/52/69/54/204526954.db2.gz JQVIHFVVMMXNPV-SQFXPHBZSA-N -1 3 353.335 -2.432 50 0 FAAAHM CNC(=S)NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1 ZINC000013522657 483762840 /nfs/dbraw/zinc/76/28/40/483762840.db2.gz SWRUFLONUOYKKQ-UHFFFAOYSA-N -1 3 354.440 -1.034 50 0 FAAAHM CCN(C[C@@H](O)CN(C)C[C@@H](O)CN1CCOCC1)S(=O)(=O)[O-] ZINC000013562447 659211246 /nfs/dbraw/zinc/21/12/46/659211246.db2.gz UAHZPQZSATWLTO-OLZOCXBDSA-N -1 3 355.457 -1.903 50 0 FAAAHM CCN(C[C@H](O)CN(C)C[C@@H](O)CN1CCOCC1)S(=O)(=O)[O-] ZINC000013562449 659211136 /nfs/dbraw/zinc/21/11/36/659211136.db2.gz UAHZPQZSATWLTO-CHWSQXEVSA-N -1 3 355.457 -1.903 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1 ZINC000013783897 204553535 /nfs/dbraw/zinc/55/35/35/204553535.db2.gz YLAPSBFYSPSPLA-MITLYWJASA-N -1 3 363.124 -2.213 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1 ZINC000013783898 211060059 /nfs/dbraw/zinc/06/00/59/211060059.db2.gz YLAPSBFYSPSPLA-UZJDFGQCSA-N -1 3 363.124 -2.213 50 0 FAAAHM CS(=O)(=O)N1CCN(C(=O)Cn2[n-]c(=O)c3ccccc3c2=O)CC1 ZINC000014201810 204574934 /nfs/dbraw/zinc/57/49/34/204574934.db2.gz HJGZOWWVLBRUDD-UHFFFAOYSA-N -1 3 366.399 -1.206 50 0 FAAAHM O=C(c1ccco1)N1CCN(S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)CC1 ZINC000016047703 206317493 /nfs/dbraw/zinc/31/74/93/206317493.db2.gz WGPNCFAQVDPUHR-UHFFFAOYSA-N -1 3 354.344 -1.197 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 ZINC000019799533 220297979 /nfs/dbraw/zinc/29/79/79/220297979.db2.gz YLAPSBFYSPSPLA-RUVBSYQFSA-N -1 3 363.124 -2.213 50 0 FAAAHM O=c1[n-]cnc2c1nc(N1CCOCC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000019990545 482549347 /nfs/dbraw/zinc/54/93/47/482549347.db2.gz JQVIHFVVMMXNPV-ZRPKBAQZSA-N -1 3 353.335 -2.432 50 0 FAAAHM O=c1[n-]cnc2c1nc(N1CCOCC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000019990551 482548717 /nfs/dbraw/zinc/54/87/17/482548717.db2.gz JQVIHFVVMMXNPV-ISCDUZKHSA-N -1 3 353.335 -2.432 50 0 FAAAHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1I ZINC000027654519 483198210 /nfs/dbraw/zinc/19/82/10/483198210.db2.gz XQFRJNBWHJMXHO-QYNIQEEDSA-N -1 3 354.100 -1.218 50 0 in-vitro FAAAHM CCOC(=O)[N-]C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000028670741 483718756 /nfs/dbraw/zinc/71/87/56/483718756.db2.gz KPJZJQDMAOIMCO-UHFFFAOYSA-N -1 3 367.318 -1.750 50 0 FAAAHM CCOC([O-])=NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000028670741 483718753 /nfs/dbraw/zinc/71/87/53/483718753.db2.gz KPJZJQDMAOIMCO-UHFFFAOYSA-N -1 3 367.318 -1.750 50 0 FAAAHM COCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)C1 ZINC000031808131 208017803 /nfs/dbraw/zinc/01/78/03/208017803.db2.gz ORNBLWYKECMIBX-SNVBAGLBSA-N -1 3 374.419 -1.465 50 0 FAAAHM COCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)C1 ZINC000031808136 220646124 /nfs/dbraw/zinc/64/61/24/220646124.db2.gz ORNBLWYKECMIBX-JTQLQIEISA-N -1 3 374.419 -1.465 50 0 FAAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCO)C1 ZINC000031809746 208017754 /nfs/dbraw/zinc/01/77/54/208017754.db2.gz DDWRYDDPRDHOFV-SECBINFHSA-N -1 3 360.392 -2.119 50 0 FAAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCO)C1 ZINC000031809750 483723592 /nfs/dbraw/zinc/72/35/92/483723592.db2.gz DDWRYDDPRDHOFV-VIFPVBQESA-N -1 3 360.392 -2.119 50 0 FAAAHM O=c1[n-]cnc2c1nc(N1CCOCC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000032107391 483691756 /nfs/dbraw/zinc/69/17/56/483691756.db2.gz JQVIHFVVMMXNPV-PYSAPBNWSA-N -1 3 353.335 -2.432 50 0 FAAAHM CCN(C[C@H](O)CN(C)C[C@H](O)CN1CCOCC1)S(=O)(=O)[O-] ZINC000033910073 658352525 /nfs/dbraw/zinc/35/25/25/658352525.db2.gz UAHZPQZSATWLTO-QWHCGFSZSA-N -1 3 355.457 -1.903 50 0 FAAAHM CCN(C[C@@H](O)CN(C)C[C@H](O)CN1CCOCC1)S(=O)(=O)[O-] ZINC000033910075 658352091 /nfs/dbraw/zinc/35/20/91/658352091.db2.gz UAHZPQZSATWLTO-STQMWFEESA-N -1 3 355.457 -1.903 50 0 FAAAHM O=c1[n-]cnc2c1nc(N1CCCCC1)n2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000036589927 204380753 /nfs/dbraw/zinc/38/07/53/204380753.db2.gz RLJFXPQTJCNTCL-GEEFMHANSA-N -1 3 351.363 -1.279 50 0 FAAAHM Nc1[nH]c(=O)[n-]c(=O)c1C(c1ccc(F)cc1)c1c(N)[nH]c(=O)[nH]c1=O ZINC000040156596 208240606 /nfs/dbraw/zinc/24/06/06/208240606.db2.gz CMAVNDMKXZSYDA-UHFFFAOYSA-N -1 3 360.305 -1.077 50 0 FAAAHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1I ZINC000043710892 483285547 /nfs/dbraw/zinc/28/55/47/483285547.db2.gz RKSLVDIXBGWPIS-FZGKIIIMSA-N -1 3 370.099 -2.247 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2[nH]1 ZINC000043766940 205105141 /nfs/dbraw/zinc/10/51/41/205105141.db2.gz YLAPSBFYSPSPLA-KTJDJIJJSA-N -1 3 363.124 -1.801 50 0 FAAAHM C[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O ZINC000048547150 482848173 /nfs/dbraw/zinc/84/81/73/482848173.db2.gz PORDJTNLDOZAIR-JBDRJPRFSA-N -1 3 359.383 -2.822 50 0 FAAAHM O=C(C[N-]S(=O)(=O)c1cccs1)N1CCN2CCNC(=O)[C@@H]2C1 ZINC000065404341 221212821 /nfs/dbraw/zinc/21/28/21/221212821.db2.gz SWGAKVUFVAVQKH-JTQLQIEISA-N -1 3 358.445 -1.331 50 0 FAAAHM O=C(C[N-]S(=O)(=O)c1cccs1)N1CCN2CCNC(=O)[C@H]2C1 ZINC000065404342 221213584 /nfs/dbraw/zinc/21/35/84/221213584.db2.gz SWGAKVUFVAVQKH-SNVBAGLBSA-N -1 3 358.445 -1.331 50 0 FAAAHM Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCc2c(nc(N(C)C)[n-]c2=O)C1 ZINC000072158873 571175342 /nfs/dbraw/zinc/17/53/42/571175342.db2.gz KDVUCHMBQBLVDS-UHFFFAOYSA-N -1 3 360.374 -1.352 50 0 FAAAHM Cn1ncc(N2CCC(CNC(=O)C[C@H]3NC(=O)[N-]C3=O)CC2)cc1=O ZINC000072161635 136143267 /nfs/dbraw/zinc/14/32/67/136143267.db2.gz FXRSQEWDVYTBDS-GFCCVEGCSA-N -1 3 362.390 -1.289 50 0 FAAAHM Cn1ncc(N2CCC(CNC(=O)C[C@@H]3NC(=O)[N-]C3=O)CC2)cc1=O ZINC000072161636 136143275 /nfs/dbraw/zinc/14/32/75/136143275.db2.gz FXRSQEWDVYTBDS-LBPRGKRZSA-N -1 3 362.390 -1.289 50 0 FAAAHM Cc1cc(=O)n2nc(CC(=O)N3CCO[C@@]4(C3)CNCCOC4)[n-]c2n1 ZINC000072162899 571176094 /nfs/dbraw/zinc/17/60/94/571176094.db2.gz CXJBKMRHHUSFFC-MRXNPFEDSA-N -1 3 362.390 -1.102 50 0 FAAAHM Cc1cc(=O)n2nc(CC(=O)N3CCO[C@]4(C3)CNCCOC4)[n-]c2n1 ZINC000072162900 571176084 /nfs/dbraw/zinc/17/60/84/571176084.db2.gz CXJBKMRHHUSFFC-INIZCTEOSA-N -1 3 362.390 -1.102 50 0 FAAAHM CC(C)C(=O)N1CCN(C(=O)c2cnc[n-]c2=O)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072426836 571194421 /nfs/dbraw/zinc/19/44/21/571194421.db2.gz HGAHYCKLRFBDAH-NEPJUHHUSA-N -1 3 368.415 -1.124 50 0 FAAAHM O=C(c1cc(=O)[n-]c(=O)[nH]1)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000077356685 571208612 /nfs/dbraw/zinc/20/86/12/571208612.db2.gz HZVUUVIPOFUNEK-NEPJUHHUSA-N -1 3 368.415 -1.191 50 0 FAAAHM CCN1CCN(C(=O)Cc2cc(=O)[n-]c(N)n2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077536896 482618009 /nfs/dbraw/zinc/61/80/09/482618009.db2.gz IUMZKQDPXUCSBZ-MNOVXSKESA-N -1 3 355.420 -1.776 50 0 FAAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CCC[C@]2(CCC(=O)N(CCO)C2)C1 ZINC000077537948 482617351 /nfs/dbraw/zinc/61/73/51/482617351.db2.gz OIQJBHRVFKIGPS-KRWDZBQOSA-N -1 3 364.402 -1.171 50 0 FAAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CCC[C@@]2(CCC(=O)N(CCO)C2)C1 ZINC000077537951 482618590 /nfs/dbraw/zinc/61/85/90/482618590.db2.gz OIQJBHRVFKIGPS-QGZVFWFLSA-N -1 3 364.402 -1.171 50 0 FAAAHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCCC[C@@H]2CN2CCOCC2)c[nH]1 ZINC000082121636 482623190 /nfs/dbraw/zinc/62/31/90/482623190.db2.gz BTSLBXIBWBLYSU-LLVKDONJSA-N -1 3 358.420 -1.061 50 0 FAAAHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCCC[C@H]2CN2CCOCC2)c[nH]1 ZINC000082121637 482623205 /nfs/dbraw/zinc/62/32/05/482623205.db2.gz BTSLBXIBWBLYSU-NSHDSACASA-N -1 3 358.420 -1.061 50 0 FAAAHM O=C(c1cc(=O)[n-]c(=O)[nH]1)N1C[C@@H](CN2CCOCC2)C[C@H](CO)C1 ZINC000091425961 482635941 /nfs/dbraw/zinc/63/59/41/482635941.db2.gz STLZPHDAAPZKNF-NEPJUHHUSA-N -1 3 352.391 -1.122 50 0 FAAAHM O=C(c1c[nH]c(=O)[n-]c1=O)N1C[C@@H](CN2CCOCC2)C[C@H](CO)C1 ZINC000091617080 482636123 /nfs/dbraw/zinc/63/61/23/482636123.db2.gz MBHQMQCBFPBYLA-NEPJUHHUSA-N -1 3 352.391 -1.534 50 0 FAAAHM CCn1cc(S(=O)(=O)N2C[C@H]3CN(CCO)C[C@@]3(C(=O)[O-])C2)cn1 ZINC000091637136 482636440 /nfs/dbraw/zinc/63/64/40/482636440.db2.gz XVHMNFKHHQLQMG-BXUZGUMPSA-N -1 3 358.420 -1.098 50 0 FAAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1C[C@H](CO)[C@H](CN2CCOCC2)C1 ZINC000091656321 482635770 /nfs/dbraw/zinc/63/57/70/482635770.db2.gz ODWGBTMGHNAHPQ-CHWSQXEVSA-N -1 3 352.391 -1.995 50 0 FAAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CC[C@@]2(C1)CCCN(CCO)C2=O ZINC000091713797 482635374 /nfs/dbraw/zinc/63/53/74/482635374.db2.gz XZPITVGDECZDPQ-MRXNPFEDSA-N -1 3 350.375 -1.561 50 0 FAAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CC[C@]2(C1)CCCN(CCO)C2=O ZINC000091713798 221786817 /nfs/dbraw/zinc/78/68/17/221786817.db2.gz XZPITVGDECZDPQ-INIZCTEOSA-N -1 3 350.375 -1.561 50 0 FAAAHM COCCN1CCN(Cc2cc(=O)[n-]c(=O)[nH]2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000091747024 482635670 /nfs/dbraw/zinc/63/56/70/482635670.db2.gz IHTOFKJMRIMOFR-NEPJUHHUSA-N -1 3 358.420 -2.007 50 0 FAAAHM O=C(c1cc(=O)[n-]c(=O)[nH]1)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1 ZINC000091914621 482635515 /nfs/dbraw/zinc/63/55/15/482635515.db2.gz STLZPHDAAPZKNF-VXGBXAGGSA-N -1 3 352.391 -1.122 50 0 FAAAHM O=C(c1c[nH]c(=O)[n-]c1=O)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1 ZINC000092081593 658883609 /nfs/dbraw/zinc/88/36/09/658883609.db2.gz MBHQMQCBFPBYLA-VXGBXAGGSA-N -1 3 352.391 -1.534 50 0 FAAAHM O=C(c1cc(=O)[n-]c(=O)[nH]1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 ZINC000096124293 206540398 /nfs/dbraw/zinc/54/03/98/206540398.db2.gz MGBZZJDJCXMNIL-UHFFFAOYSA-N -1 3 369.345 -1.604 50 0 FAAAHM CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cnc(C)[n-]c2=O)CN1C(=O)COC ZINC000096166778 222065864 /nfs/dbraw/zinc/06/58/64/222065864.db2.gz VZKQPYNGICXNKO-JQWIXIFHSA-N -1 3 365.390 -1.440 50 0 FAAAHM CC1CCN(c2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC000096220817 209886287 /nfs/dbraw/zinc/88/62/87/209886287.db2.gz UONWPCCRGXTMPY-SDBHATRESA-N -1 3 365.390 -1.033 50 0 FAAAHM C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N)C(=O)[O-] ZINC000100655941 483691830 /nfs/dbraw/zinc/69/18/30/483691830.db2.gz XXAUOPDVAKGRPR-VAPHQMJDSA-N -1 3 373.410 -2.563 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 ZINC000101132999 482651194 /nfs/dbraw/zinc/65/11/94/482651194.db2.gz YLAPSBFYSPSPLA-MSTUQOROSA-N -1 3 363.124 -2.213 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 ZINC000101993413 482767262 /nfs/dbraw/zinc/76/72/62/482767262.db2.gz YLAPSBFYSPSPLA-LQCAPFFWSA-N -1 3 363.124 -2.213 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)c2[nH]1 ZINC000167541496 482716725 /nfs/dbraw/zinc/71/67/25/482716725.db2.gz YLAPSBFYSPSPLA-KBDBTLMNSA-N -1 3 363.124 -2.213 50 0 FAAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CCC[C@H](C(=O)N2CCOCC2)C1 ZINC000216237618 206356851 /nfs/dbraw/zinc/35/68/51/206356851.db2.gz CGEBMVSYRAJNCY-NSHDSACASA-N -1 3 350.375 -1.297 50 0 FAAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1 ZINC000216237661 482883241 /nfs/dbraw/zinc/88/32/41/482883241.db2.gz CGEBMVSYRAJNCY-LLVKDONJSA-N -1 3 350.375 -1.297 50 0 FAAAHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCn3nc([C@@H](O)C4CC4)cc3C2)c[nH]1 ZINC000220204578 482892439 /nfs/dbraw/zinc/89/24/39/482892439.db2.gz ZFNRRKXRIPSFDO-LBPRGKRZSA-N -1 3 367.387 -1.092 50 0 FAAAHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCn3nc([C@H](O)C4CC4)cc3C2)c[nH]1 ZINC000220204631 206399121 /nfs/dbraw/zinc/39/91/21/206399121.db2.gz ZFNRRKXRIPSFDO-GFCCVEGCSA-N -1 3 367.387 -1.092 50 0 FAAAHM CN(C)Cc1nnc([C@H]2C[C@H](NC(=O)c3cn(C)c(=O)[n-]c3=O)C2)n1C ZINC000220265246 482892459 /nfs/dbraw/zinc/89/24/59/482892459.db2.gz COFIQXYWFBEQFK-AOOOYVTPSA-N -1 3 361.406 -1.060 50 0 FAAAHM CS(=O)(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cc1cc(=O)[n-]c(N)n1 ZINC000220268234 482892571 /nfs/dbraw/zinc/89/25/71/482892571.db2.gz AQTBPONYZAJSCA-UYZPKGHCSA-N -1 3 357.392 -2.284 50 0 FAAAHM CN(C)Cc1nnc([C@H]2C[C@@H](NC(=O)c3cn(C)c(=O)[n-]c3=O)C2)n1C ZINC000222288829 482900304 /nfs/dbraw/zinc/90/03/04/482900304.db2.gz COFIQXYWFBEQFK-MGCOHNPYSA-N -1 3 361.406 -1.060 50 0 FAAAHM COCCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)CN2CC(=O)[N-]C2=O)C1 ZINC000244764169 482932745 /nfs/dbraw/zinc/93/27/45/482932745.db2.gz PCNORXMKPVQNTG-MGCOHNPYSA-N -1 3 366.378 -1.669 50 0 FAAAHM O=c1[n-]cnc2c1nc(N1CCOCC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O ZINC000253500960 482957748 /nfs/dbraw/zinc/95/77/48/482957748.db2.gz JQVIHFVVMMXNPV-OIORRXCASA-N -1 3 353.335 -2.020 50 0 FAAAHM C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000256012238 533241679 /nfs/dbraw/zinc/24/16/79/533241679.db2.gz XXAUOPDVAKGRPR-CHHOWFRJSA-N -1 3 373.410 -2.563 50 0 FAAAHM C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N)C(=O)[O-] ZINC000256012239 482961900 /nfs/dbraw/zinc/96/19/00/482961900.db2.gz XXAUOPDVAKGRPR-LOLPMWEVSA-N -1 3 373.410 -2.563 50 0 FAAAHM C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000256012240 482962033 /nfs/dbraw/zinc/96/20/33/482962033.db2.gz XXAUOPDVAKGRPR-MBXMOIHESA-N -1 3 373.410 -2.563 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)c2[nH]1 ZINC000257347893 223072719 /nfs/dbraw/zinc/07/27/19/223072719.db2.gz YLAPSBFYSPSPLA-BAFHMCBBSA-N -1 3 363.124 -1.389 50 0 FAAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000270175451 482562742 /nfs/dbraw/zinc/56/27/42/482562742.db2.gz BDEOUWKFERYUET-LBPRGKRZSA-N -1 3 351.407 -1.259 50 0 FAAAHM CCN1CCN(S(=O)(=O)c2cnc3c(c2)c(=O)[n-]c(=O)n3C)CC1=O ZINC000273509568 483018513 /nfs/dbraw/zinc/01/85/13/483018513.db2.gz LKGBDXGAIUIZON-UHFFFAOYSA-N -1 3 367.387 -1.113 50 0 FAAAHM CN(C)S(=O)(=O)N[C@@H]1CCN(C(=O)Cc2cnc[n-]c2=O)C[C@H]1O ZINC000299787767 210028954 /nfs/dbraw/zinc/02/89/54/210028954.db2.gz YVWQBIQXZSKHPZ-GHMZBOCLSA-N -1 3 359.408 -1.918 50 0 FAAAHM O=c1[n-]c(=O)c2nc(Br)n([C@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2[nH]1 ZINC000299804375 483098660 /nfs/dbraw/zinc/09/86/60/483098660.db2.gz YLAPSBFYSPSPLA-JULHXFFESA-N -1 3 363.124 -1.389 50 0 FAAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000584893290 483696149 /nfs/dbraw/zinc/69/61/49/483696149.db2.gz BDEOUWKFERYUET-GFCCVEGCSA-N -1 3 351.407 -1.259 50 0 FAAAHM Cn1cc(S(=O)(=O)[N-]CCN2CCC[C@@H](CO)C2)c(=O)n(C)c1=O ZINC000670448199 483723200 /nfs/dbraw/zinc/72/32/00/483723200.db2.gz ZADKDQFOUGMMGZ-LLVKDONJSA-N -1 3 360.436 -1.933 50 0 FAAAHM Cn1cc(S(=O)(=O)[N-]CCN2CCC[C@H](CO)C2)c(=O)n(C)c1=O ZINC000670448200 483723335 /nfs/dbraw/zinc/72/33/35/483723335.db2.gz ZADKDQFOUGMMGZ-NSHDSACASA-N -1 3 360.436 -1.933 50 0 FAAAHM COCCN1CC[C@H](C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000670466308 483724354 /nfs/dbraw/zinc/72/43/54/483724354.db2.gz LXMICWDVBXHTPM-LLVKDONJSA-N -1 3 360.436 -1.669 50 0 FAAAHM COCCN1CC[C@@H](C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000670466311 483724277 /nfs/dbraw/zinc/72/42/77/483724277.db2.gz LXMICWDVBXHTPM-NSHDSACASA-N -1 3 360.436 -1.669 50 0 FAAAHM Cn1cc(S(=O)(=O)[N-]CCN2CCCC[C@@H]2CO)c(=O)n(C)c1=O ZINC000670472389 483727730 /nfs/dbraw/zinc/72/77/30/483727730.db2.gz UCMFCRXABPWLGT-LLVKDONJSA-N -1 3 360.436 -1.791 50 0 FAAAHM Cn1cc(S(=O)(=O)[N-]CCN2CCCC[C@H]2CO)c(=O)n(C)c1=O ZINC000670472390 483727269 /nfs/dbraw/zinc/72/72/69/483727269.db2.gz UCMFCRXABPWLGT-NSHDSACASA-N -1 3 360.436 -1.791 50 0 FAAAHM