smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(COc2cc[nH+]cc2)cc1 5285902 537776441 /nfs/dbraw/zinc/77/64/41/537776441.db2.gz KUOKPCPOQSQRFI-UHFFFAOYSA-N 1 2 199.253 2.969 20 0 AFADLO CCOc1cc(C)[nH+]c2ccccc12 14491730 537779059 /nfs/dbraw/zinc/77/90/59/537779059.db2.gz AXOMORUNRJSTGD-UHFFFAOYSA-N 1 2 187.242 2.942 20 0 AFADLO CC(C)C[C@H](C)Nc1cccc[nH+]1 37265069 537814097 /nfs/dbraw/zinc/81/40/97/537814097.db2.gz HIQGFDLACITIED-JTQLQIEISA-N 1 2 178.279 2.928 20 0 AFADLO CC(C)C[C@@H](C)Nc1cccc[nH+]1 37265068 537818610 /nfs/dbraw/zinc/81/86/10/537818610.db2.gz HIQGFDLACITIED-SNVBAGLBSA-N 1 2 178.279 2.928 20 0 AFADLO Cc1cc(N[C@@H](C)CC(C)C)nc[nH+]1 40727143 537833942 /nfs/dbraw/zinc/83/39/42/537833942.db2.gz PEQOGVXKBSLCPC-JTQLQIEISA-N 1 2 193.294 2.632 20 0 AFADLO Cc1cc(N[C@H](C)CC(C)C)nc[nH+]1 40727145 537835561 /nfs/dbraw/zinc/83/55/61/537835561.db2.gz PEQOGVXKBSLCPC-SNVBAGLBSA-N 1 2 193.294 2.632 20 0 AFADLO CC[N@@H+](CC1CC1)c1ccccc1 41199271 537839749 /nfs/dbraw/zinc/83/97/49/537839749.db2.gz ZUJFNEOKBCYDLW-UHFFFAOYSA-N 1 2 175.275 2.923 20 0 AFADLO CC[N@H+](CC1CC1)c1ccccc1 41199271 537839735 /nfs/dbraw/zinc/83/97/35/537839735.db2.gz ZUJFNEOKBCYDLW-UHFFFAOYSA-N 1 2 175.275 2.923 20 0 AFADLO CNc1cc(C(C)C)[nH+]c(C(C)C)n1 50851539 537862338 /nfs/dbraw/zinc/86/23/38/537862338.db2.gz PMBQQAAPWARMQI-UHFFFAOYSA-N 1 2 193.294 2.765 20 0 AFADLO c1ccc2oc(Cn3cc[nH+]c3)cc2c1 96930258 537946499 /nfs/dbraw/zinc/94/64/99/537946499.db2.gz MVHMYCKJFFUJLX-UHFFFAOYSA-N 1 2 198.225 2.678 20 0 AFADLO Cc1[nH]c(-c2ccc(F)cc2)[nH+]c1C 138838560 537990341 /nfs/dbraw/zinc/99/03/41/537990341.db2.gz KNQADZYKLYHKQV-UHFFFAOYSA-N 1 2 190.221 2.833 20 0 AFADLO CC(C)(C)CCCn1cc[nH+]c1 140822794 537993087 /nfs/dbraw/zinc/99/30/87/537993087.db2.gz FXDXBWUOAXOYEA-UHFFFAOYSA-N 1 2 166.268 2.709 20 0 AFADLO c1cn(CC2CCCCCC2)c[nH+]1 142439818 537993150 /nfs/dbraw/zinc/99/31/50/537993150.db2.gz UPFPGJYIYLUACV-UHFFFAOYSA-N 1 2 178.279 2.854 20 0 AFADLO c1cn(CCCC2CCCC2)c[nH+]1 142513117 537994103 /nfs/dbraw/zinc/99/41/03/537994103.db2.gz NELNPHZUWUVNOY-UHFFFAOYSA-N 1 2 178.279 2.854 20 0 AFADLO CC(C)CCOc1cc[nH+]cc1 141405375 537996139 /nfs/dbraw/zinc/99/61/39/537996139.db2.gz XIKZJMUAFIAYCX-UHFFFAOYSA-N 1 2 165.236 2.507 20 0 AFADLO CCc1ccc(C[NH2+]CC(F)F)cc1 147348858 538002541 /nfs/dbraw/zinc/00/25/41/538002541.db2.gz GQIXWPVVPLXWJC-UHFFFAOYSA-N 1 2 199.244 2.604 20 0 AFADLO Cc1ccc(C[NH2+]CC(F)F)cc1C 147271775 538004071 /nfs/dbraw/zinc/00/40/71/538004071.db2.gz HOLLODXWVNXXBF-UHFFFAOYSA-N 1 2 199.244 2.658 20 0 AFADLO Cc1ccc(C[NH2+]CC(F)F)c(C)c1 147417216 538004288 /nfs/dbraw/zinc/00/42/88/538004288.db2.gz CMWHICVHJPCOFQ-UHFFFAOYSA-N 1 2 199.244 2.658 20 0 AFADLO Cc1cc(C)cc(C[NH2+]CC(F)F)c1 147327796 538005062 /nfs/dbraw/zinc/00/50/62/538005062.db2.gz IMJFRDXNZOGGCZ-UHFFFAOYSA-N 1 2 199.244 2.658 20 0 AFADLO Cc1cccc(C[NH2+]CC(F)F)c1C 147300117 538005184 /nfs/dbraw/zinc/00/51/84/538005184.db2.gz DCLDSWCCXKOQLT-UHFFFAOYSA-N 1 2 199.244 2.658 20 0 AFADLO Cc1ccc(N[C@H](C)CC2CC2)c[nH+]1 162929786 538077038 /nfs/dbraw/zinc/07/70/38/538077038.db2.gz RHPZYFRQYDUWFW-SNVBAGLBSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1ccc(N[C@@H](C)CC2CC2)c[nH+]1 162929664 538077370 /nfs/dbraw/zinc/07/73/70/538077370.db2.gz RHPZYFRQYDUWFW-JTQLQIEISA-N 1 2 190.290 2.991 20 0 AFADLO C[C@@H]1CC[C@@H](CNc2cccc[nH+]2)C1 230430560 538210492 /nfs/dbraw/zinc/21/04/92/538210492.db2.gz DQUCNLLGAWLCCN-GHMZBOCLSA-N 1 2 190.290 2.930 20 0 AFADLO C[C@H]1CC[C@H](CNc2cccc[nH+]2)C1 230430567 538210789 /nfs/dbraw/zinc/21/07/89/538210789.db2.gz DQUCNLLGAWLCCN-QWRGUYRKSA-N 1 2 190.290 2.930 20 0 AFADLO C[C@H]1CC[C@@H](CNc2cccc[nH+]2)C1 230430563 538212160 /nfs/dbraw/zinc/21/21/60/538212160.db2.gz DQUCNLLGAWLCCN-WDEREUQCSA-N 1 2 190.290 2.930 20 0 AFADLO C[C@@H]1CC[C@H](CNc2cccc[nH+]2)C1 230430564 538212808 /nfs/dbraw/zinc/21/28/08/538212808.db2.gz DQUCNLLGAWLCCN-MNOVXSKESA-N 1 2 190.290 2.930 20 0 AFADLO C[C@@H]1CCC[C@H]1CNc1cccc[nH+]1 230690740 538213717 /nfs/dbraw/zinc/21/37/17/538213717.db2.gz MXAPWCRLVUXOOI-MNOVXSKESA-N 1 2 190.290 2.930 20 0 AFADLO C[C@@H]1CCC[C@@H]1CNc1cccc[nH+]1 230690733 538214397 /nfs/dbraw/zinc/21/43/97/538214397.db2.gz MXAPWCRLVUXOOI-GHMZBOCLSA-N 1 2 190.290 2.930 20 0 AFADLO C[C@H]1CCC[C@H]1CNc1cccc[nH+]1 230690745 538214790 /nfs/dbraw/zinc/21/47/90/538214790.db2.gz MXAPWCRLVUXOOI-QWRGUYRKSA-N 1 2 190.290 2.930 20 0 AFADLO C[C@H]1CCC[C@@H]1CNc1cccc[nH+]1 230690737 538215332 /nfs/dbraw/zinc/21/53/32/538215332.db2.gz MXAPWCRLVUXOOI-WDEREUQCSA-N 1 2 190.290 2.930 20 0 AFADLO CCC(C)(C)CNc1cc(C)[nH+]cn1 233013519 538230622 /nfs/dbraw/zinc/23/06/22/538230622.db2.gz OFVUAVZTXXOPPO-UHFFFAOYSA-N 1 2 193.294 2.633 20 0 AFADLO CCC(C)(C)CNc1cc[nH+]c(C)n1 233033679 538230812 /nfs/dbraw/zinc/23/08/12/538230812.db2.gz MMDDIVNMLIYKSF-UHFFFAOYSA-N 1 2 193.294 2.633 20 0 AFADLO CCCCC[N@@H+]1CCC(F)(F)C1 259295658 538291180 /nfs/dbraw/zinc/29/11/80/538291180.db2.gz LEXYPDHKIPGQPQ-UHFFFAOYSA-N 1 2 177.238 2.518 20 0 AFADLO CCCCC[N@H+]1CCC(F)(F)C1 259295658 538291187 /nfs/dbraw/zinc/29/11/87/538291187.db2.gz LEXYPDHKIPGQPQ-UHFFFAOYSA-N 1 2 177.238 2.518 20 0 AFADLO CC[N@H+](CC(F)F)CC(C)(C)C 379312467 538339209 /nfs/dbraw/zinc/33/92/09/538339209.db2.gz ADGRSMJXNYUNAQ-UHFFFAOYSA-N 1 2 179.254 2.620 20 0 AFADLO CC[N@@H+](CC(F)F)CC(C)(C)C 379312467 538339216 /nfs/dbraw/zinc/33/92/16/538339216.db2.gz ADGRSMJXNYUNAQ-UHFFFAOYSA-N 1 2 179.254 2.620 20 0 AFADLO CC[C@H](C)[NH2+][C@@H](C1CC1)C(F)(F)F 379415909 538408733 /nfs/dbraw/zinc/40/87/33/538408733.db2.gz QMCUNFIYTINEAB-XPUUQOCRSA-N 1 2 195.228 2.715 20 0 AFADLO CCCOc1ccc(C)[nH+]c1CC 379415307 538408963 /nfs/dbraw/zinc/40/89/63/538408963.db2.gz PQOZAWOFAIEESD-UHFFFAOYSA-N 1 2 179.263 2.741 20 0 AFADLO CC[C@@H](C)[NH2+][C@H](C1CC1)C(F)(F)F 379415906 538409015 /nfs/dbraw/zinc/40/90/15/538409015.db2.gz QMCUNFIYTINEAB-HTRCEHHLSA-N 1 2 195.228 2.715 20 0 AFADLO CC[C@H](C)[NH2+][C@H](C1CC1)C(F)(F)F 379415907 538409210 /nfs/dbraw/zinc/40/92/10/538409210.db2.gz QMCUNFIYTINEAB-POYBYMJQSA-N 1 2 195.228 2.715 20 0 AFADLO CC[C@@H](C)[NH2+][C@@H](C1CC1)C(F)(F)F 379415908 538409925 /nfs/dbraw/zinc/40/99/25/538409925.db2.gz QMCUNFIYTINEAB-SVRRBLITSA-N 1 2 195.228 2.715 20 0 AFADLO CC/C=C\CC[N@H+](C)CC(F)F 388492938 538432670 /nfs/dbraw/zinc/43/26/70/538432670.db2.gz IGOTWQIKARETOT-PLNGDYQASA-N 1 2 177.238 2.540 20 0 AFADLO CC/C=C\CC[N@@H+](C)CC(F)F 388492938 538432671 /nfs/dbraw/zinc/43/26/71/538432671.db2.gz IGOTWQIKARETOT-PLNGDYQASA-N 1 2 177.238 2.540 20 0 AFADLO CC/C=C/CC[N@H+](C)CC(F)F 388492940 538432684 /nfs/dbraw/zinc/43/26/84/538432684.db2.gz IGOTWQIKARETOT-SNAWJCMRSA-N 1 2 177.238 2.540 20 0 AFADLO CC/C=C/CC[N@@H+](C)CC(F)F 388492940 538432685 /nfs/dbraw/zinc/43/26/85/538432685.db2.gz IGOTWQIKARETOT-SNAWJCMRSA-N 1 2 177.238 2.540 20 0 AFADLO CCC[C@@H]1C[C@H]1Nc1cccc[nH+]1 231662136 541321304 /nfs/dbraw/zinc/32/13/04/541321304.db2.gz IKSYHDKNTHHICS-NXEZZACHSA-N 1 2 176.263 2.682 20 0 AFADLO FC(F)(F)CCCCn1cc[nH+]c1 388362736 541342119 /nfs/dbraw/zinc/34/21/19/541342119.db2.gz UDDUJBHBHGHBEE-UHFFFAOYSA-N 1 2 192.184 2.616 20 0 AFADLO Clc1ccc(C[NH+]2CC3(CC3)C2)o1 334743843 757118712 /nfs/dbraw/zinc/11/87/12/757118712.db2.gz WXPKWLVDHDYTLR-UHFFFAOYSA-N 1 2 197.665 2.529 20 0 AFADLO Fc1ccc2[nH]c(CC3CC3)[nH+]c2c1 82821776 573216755 /nfs/dbraw/zinc/21/67/55/573216755.db2.gz YWRDYXGMJJBVTR-UHFFFAOYSA-N 1 2 190.221 2.655 20 0 AFADLO C[C@H](Cn1cc[nH+]c1)C(C)(C)C 711230606 673998910 /nfs/dbraw/zinc/99/89/10/673998910.db2.gz XMRONGFOIJAOJO-SECBINFHSA-N 1 2 166.268 2.565 20 0 AFADLO C[C@@H](Cn1cc[nH+]c1)C(C)(C)C 711230609 673998935 /nfs/dbraw/zinc/99/89/35/673998935.db2.gz XMRONGFOIJAOJO-VIFPVBQESA-N 1 2 166.268 2.565 20 0 AFADLO CCc1ccc(N2CCCCC2)[nH+]c1 145942133 1169230285 /nfs/dbraw/zinc/23/02/85/1169230285.db2.gz OIMQTIADPZZRBM-UHFFFAOYSA-N 1 2 190.290 2.634 20 0 AFADLO Cc1[nH]c2ccc(Cl)c(C)c2[nH+]1 146678011 1169234055 /nfs/dbraw/zinc/23/40/55/1169234055.db2.gz LWGZRQDMPMIPLD-UHFFFAOYSA-N 1 2 180.638 2.833 20 0 AFADLO Cc1[nH]c2c(C)c(Cl)ccc2[nH+]1 146678011 1169234062 /nfs/dbraw/zinc/23/40/62/1169234062.db2.gz LWGZRQDMPMIPLD-UHFFFAOYSA-N 1 2 180.638 2.833 20 0 AFADLO Cc1ccc(N[C@@H]2CC[C@H]2C)c(C)[nH+]1 306411101 674072390 /nfs/dbraw/zinc/07/23/90/674072390.db2.gz NYRWEERBOXDKRA-LDYMZIIASA-N 1 2 190.290 2.909 20 0 AFADLO CCCn1c[nH+]c(C(C)(C)C)c1 201883845 1169306763 /nfs/dbraw/zinc/30/67/63/1169306763.db2.gz DUDGWTGSCDIEGR-UHFFFAOYSA-N 1 2 166.268 2.591 20 0 AFADLO C(=C/c1ccccc1)\CCn1cc[nH+]c1 323314381 1169558108 /nfs/dbraw/zinc/55/81/08/1169558108.db2.gz QSOVGYIKZNGFJW-XBXARRHUSA-N 1 2 198.269 2.987 20 0 AFADLO C(=C\c1ccccc1)\CCn1cc[nH+]c1 323314382 1169558753 /nfs/dbraw/zinc/55/87/53/1169558753.db2.gz QSOVGYIKZNGFJW-YWEYNIOJSA-N 1 2 198.269 2.987 20 0 AFADLO CC[N@H+](CCC(C)C)CC(F)F 379313668 1169568795 /nfs/dbraw/zinc/56/87/95/1169568795.db2.gz JESXPCDPRGYYGP-UHFFFAOYSA-N 1 2 179.254 2.620 20 0 AFADLO CC[N@@H+](CCC(C)C)CC(F)F 379313668 1169568802 /nfs/dbraw/zinc/56/88/02/1169568802.db2.gz JESXPCDPRGYYGP-UHFFFAOYSA-N 1 2 179.254 2.620 20 0 AFADLO CC1(C)CN(c2cccc[nH+]2)C1(C)C 1319301140 1170199233 /nfs/dbraw/zinc/19/92/33/1170199233.db2.gz VPKTXMWQXLXVBX-UHFFFAOYSA-N 1 2 190.290 2.706 20 0 AFADLO CC[N@H+](CCF)Cc1ccccc1F 1324156430 1170220541 /nfs/dbraw/zinc/22/05/41/1170220541.db2.gz RVSMZHBOBSRSBH-UHFFFAOYSA-N 1 2 199.244 2.617 20 0 AFADLO CC[N@@H+](CCF)Cc1ccccc1F 1324156430 1170220544 /nfs/dbraw/zinc/22/05/44/1170220544.db2.gz RVSMZHBOBSRSBH-UHFFFAOYSA-N 1 2 199.244 2.617 20 0 AFADLO c1ccc(C2CC2)c(Cn2cc[nH+]c2)c1 1326717184 1170243299 /nfs/dbraw/zinc/24/32/99/1170243299.db2.gz OTJDOICERNETQO-UHFFFAOYSA-N 1 2 198.269 2.809 20 0 AFADLO CCc1ccc(N(C)C2CCC2)[nH+]c1 1339597022 1170421373 /nfs/dbraw/zinc/42/13/73/1170421373.db2.gz RVAFPZZNVVGQEV-UHFFFAOYSA-N 1 2 190.290 2.633 20 0 AFADLO CCc1ccc(N2CCC[C@H]2C)[nH+]c1 1354121169 1170545690 /nfs/dbraw/zinc/54/56/90/1170545690.db2.gz UZQNISHVBRTVNW-SNVBAGLBSA-N 1 2 190.290 2.633 20 0 AFADLO CCc1ccc(N2CCC[C@@H]2C)[nH+]c1 1354121167 1170546083 /nfs/dbraw/zinc/54/60/83/1170546083.db2.gz UZQNISHVBRTVNW-JTQLQIEISA-N 1 2 190.290 2.633 20 0 AFADLO C[C@H](C[NH+]1CC(F)C1)C1CCCCC1 1658586362 1170932774 /nfs/dbraw/zinc/93/27/74/1170932774.db2.gz LOUFODUSXUCWLV-SNVBAGLBSA-N 1 2 199.313 2.857 20 0 AFADLO C[C@@H](C[NH+]1CC(F)C1)C1CCCCC1 1658586361 1170934267 /nfs/dbraw/zinc/93/42/67/1170934267.db2.gz LOUFODUSXUCWLV-JTQLQIEISA-N 1 2 199.313 2.857 20 0 AFADLO CCCCCCNc1cc(C)[nH+]cn1 69630349 572125195 /nfs/dbraw/zinc/12/51/95/572125195.db2.gz ALRKTMPMZCDSPF-UHFFFAOYSA-N 1 2 193.294 2.777 20 0 AFADLO CCCCCCNc1cc[nH+]c(C)n1 70020125 572165742 /nfs/dbraw/zinc/16/57/42/572165742.db2.gz AHADHZLCZCGQRK-UHFFFAOYSA-N 1 2 193.294 2.777 20 0 AFADLO Cc1cc(N(C)C)ccc1[NH2+]C(C)C 36934942 572229897 /nfs/dbraw/zinc/22/98/97/572229897.db2.gz JGXOHWFJRAMKEO-UHFFFAOYSA-N 1 2 192.306 2.881 20 0 AFADLO Cc1cc([NH+](C)C)ccc1NC(C)C 36934942 572229901 /nfs/dbraw/zinc/22/99/01/572229901.db2.gz JGXOHWFJRAMKEO-UHFFFAOYSA-N 1 2 192.306 2.881 20 0 AFADLO CCCC[C@@H](C)[N@H+](C)CC(F)F 393369925 572241124 /nfs/dbraw/zinc/24/11/24/572241124.db2.gz KXLDJQSEUGAICH-MRVPVSSYSA-N 1 2 179.254 2.762 20 0 AFADLO CCCC[C@@H](C)[N@@H+](C)CC(F)F 393369925 572241125 /nfs/dbraw/zinc/24/11/25/572241125.db2.gz KXLDJQSEUGAICH-MRVPVSSYSA-N 1 2 179.254 2.762 20 0 AFADLO CCCC[C@H](C)[N@H+](C)CC(F)F 393369927 572244236 /nfs/dbraw/zinc/24/42/36/572244236.db2.gz KXLDJQSEUGAICH-QMMMGPOBSA-N 1 2 179.254 2.762 20 0 AFADLO CCCC[C@H](C)[N@@H+](C)CC(F)F 393369927 572244238 /nfs/dbraw/zinc/24/42/38/572244238.db2.gz KXLDJQSEUGAICH-QMMMGPOBSA-N 1 2 179.254 2.762 20 0 AFADLO CC(C)[NH2+]c1ccc2c(c1)C[C@H](C)O2 76635176 572431013 /nfs/dbraw/zinc/43/10/13/572431013.db2.gz XDMJIOPFQRYOIS-VIFPVBQESA-N 1 2 191.274 2.830 20 0 AFADLO CC(C)[NH2+]c1ccc2c(c1)C[C@@H](C)O2 76635174 572432231 /nfs/dbraw/zinc/43/22/31/572432231.db2.gz XDMJIOPFQRYOIS-SECBINFHSA-N 1 2 191.274 2.830 20 0 AFADLO Fc1ccc2[nH]c(C3CCC3)[nH+]c2c1 70234992 572667377 /nfs/dbraw/zinc/66/73/77/572667377.db2.gz KNJDTEQHNJNLCC-UHFFFAOYSA-N 1 2 190.221 2.970 20 0 AFADLO c1ccc2[nH+]c(CC3CC3)[nH]c2c1 49731384 572804871 /nfs/dbraw/zinc/80/48/71/572804871.db2.gz CGMDFQJABKJUGX-UHFFFAOYSA-N 1 2 172.231 2.515 20 0 AFADLO CCCCNc1ccc[nH+]c1C 85711956 573119348 /nfs/dbraw/zinc/11/93/48/573119348.db2.gz LVQZWKQPQHMCMK-UHFFFAOYSA-N 1 2 164.252 2.602 20 0 AFADLO Cc1[nH+]cccc1NCCC(C)C 85711632 573124041 /nfs/dbraw/zinc/12/40/41/573124041.db2.gz OZZOUGLHXJRFDQ-UHFFFAOYSA-N 1 2 178.279 2.848 20 0 AFADLO CCCc1cn2ccc(Cl)cc2[nH+]1 257972521 573210607 /nfs/dbraw/zinc/21/06/07/573210607.db2.gz NAAZDPRBAPRLIM-UHFFFAOYSA-N 1 2 194.665 2.940 20 0 AFADLO COc1ccc([NH2+]CCCCF)cc1 308544508 573305335 /nfs/dbraw/zinc/30/53/35/573305335.db2.gz PFNCNVOEMCDMIP-UHFFFAOYSA-N 1 2 197.253 2.857 20 0 AFADLO c1ccc(NCCC2CCC2)[nH+]c1 122081075 573692744 /nfs/dbraw/zinc/69/27/44/573692744.db2.gz RDDWIYNHKZAKJP-UHFFFAOYSA-N 1 2 176.263 2.684 20 0 AFADLO Cc1cc(-c2[nH+]ccn2C)ccc1F 75838589 573705549 /nfs/dbraw/zinc/70/55/49/573705549.db2.gz OIIZNEFHZFFULC-UHFFFAOYSA-N 1 2 190.221 2.535 20 0 AFADLO CCC(CC)Nc1cccc[nH+]1 20019336 486713104 /nfs/dbraw/zinc/71/31/04/486713104.db2.gz FYXYWYPCPZHLNR-UHFFFAOYSA-N 1 2 164.252 2.682 20 0 AFADLO CCc1ccc(-c2[nH+]ccn2C)cc1 41203505 486723994 /nfs/dbraw/zinc/72/39/94/486723994.db2.gz DEGFXKZHXJHFIH-UHFFFAOYSA-N 1 2 186.258 2.650 20 0 AFADLO Cc1ccc([C@H](C)[NH2+]CC(F)F)cc1 49556517 486731954 /nfs/dbraw/zinc/73/19/54/486731954.db2.gz OTGUGWSYDJAANG-VIFPVBQESA-N 1 2 199.244 2.911 20 0 AFADLO Cc1ccc([C@@H](C)[NH2+]CC(F)F)cc1 49556516 486732285 /nfs/dbraw/zinc/73/22/85/486732285.db2.gz OTGUGWSYDJAANG-SECBINFHSA-N 1 2 199.244 2.911 20 0 AFADLO CC[C@H]([NH2+]CC(F)F)c1ccccc1 51628180 486740391 /nfs/dbraw/zinc/74/03/91/486740391.db2.gz WIIWRJJUEJBQSS-JTQLQIEISA-N 1 2 199.244 2.992 20 0 AFADLO CC[C@@H]([NH2+]CC(F)F)c1ccccc1 51628182 486740761 /nfs/dbraw/zinc/74/07/61/486740761.db2.gz WIIWRJJUEJBQSS-SNVBAGLBSA-N 1 2 199.244 2.992 20 0 AFADLO CC[C@@H](C)C[N@H+](CC(F)F)C1CC1 674864197 486816843 /nfs/dbraw/zinc/81/68/43/486816843.db2.gz YXLNZTBBKUDWIJ-MRVPVSSYSA-N 1 2 191.265 2.762 20 0 AFADLO CC[C@@H](C)C[N@@H+](CC(F)F)C1CC1 674864197 486816846 /nfs/dbraw/zinc/81/68/46/486816846.db2.gz YXLNZTBBKUDWIJ-MRVPVSSYSA-N 1 2 191.265 2.762 20 0 AFADLO CC[C@H](C)C[N@H+](CC(F)F)C1CC1 674864199 486816906 /nfs/dbraw/zinc/81/69/06/486816906.db2.gz YXLNZTBBKUDWIJ-QMMMGPOBSA-N 1 2 191.265 2.762 20 0 AFADLO CC[C@H](C)C[N@@H+](CC(F)F)C1CC1 674864199 486816907 /nfs/dbraw/zinc/81/69/07/486816907.db2.gz YXLNZTBBKUDWIJ-QMMMGPOBSA-N 1 2 191.265 2.762 20 0 AFADLO CC[C@@]1(C)CCN(c2cccc[nH+]2)C1 675154152 486828745 /nfs/dbraw/zinc/82/87/45/486828745.db2.gz BFIZZEGKJFQXNB-LBPRGKRZSA-N 1 2 190.290 2.708 20 0 AFADLO CC[C@]1(C)CCN(c2cccc[nH+]2)C1 675154151 486829156 /nfs/dbraw/zinc/82/91/56/486829156.db2.gz BFIZZEGKJFQXNB-GFCCVEGCSA-N 1 2 190.290 2.708 20 0 AFADLO c1c[nH+]c(COCC2CCCCC2)[nH]1 677645657 486891465 /nfs/dbraw/zinc/89/14/65/486891465.db2.gz LZMKFRMWMDCTDD-UHFFFAOYSA-N 1 2 194.278 2.507 20 0 AFADLO CCC[NH2+][C@H](c1ccccc1)C(F)F 87687416 486900093 /nfs/dbraw/zinc/90/00/93/486900093.db2.gz KFVDIZUJPLJAAO-SNVBAGLBSA-N 1 2 199.244 2.992 20 0 AFADLO CC[NH2+][C@@H](c1ccccc1)C(F)F 87687413 486900195 /nfs/dbraw/zinc/90/01/95/486900195.db2.gz DPJUNROKQMIPQL-VIFPVBQESA-N 1 2 185.217 2.602 20 0 AFADLO CCC[NH2+][C@@H](c1ccccc1)C(F)F 87687415 486900535 /nfs/dbraw/zinc/90/05/35/486900535.db2.gz KFVDIZUJPLJAAO-JTQLQIEISA-N 1 2 199.244 2.992 20 0 AFADLO CC[NH2+][C@H](c1ccccc1)C(F)F 87687414 486900737 /nfs/dbraw/zinc/90/07/37/486900737.db2.gz DPJUNROKQMIPQL-SECBINFHSA-N 1 2 185.217 2.602 20 0 AFADLO C[C@@H](N(C)c1cccc[nH+]1)C1(C)CC1 677881600 486905743 /nfs/dbraw/zinc/90/57/43/486905743.db2.gz QECGJKAZJVGIGX-SNVBAGLBSA-N 1 2 190.290 2.706 20 0 AFADLO C[C@H](N(C)c1cccc[nH+]1)C1(C)CC1 677881599 486905881 /nfs/dbraw/zinc/90/58/81/486905881.db2.gz QECGJKAZJVGIGX-JTQLQIEISA-N 1 2 190.290 2.706 20 0 AFADLO Cc1cccc([C@@H](C)[NH2+]CC(F)F)c1 88162239 486910811 /nfs/dbraw/zinc/91/08/11/486910811.db2.gz WLQZSRZCIFSKHI-SECBINFHSA-N 1 2 199.244 2.911 20 0 AFADLO Cc1cccc([C@H](C)[NH2+]CC(F)F)c1 88162293 486911398 /nfs/dbraw/zinc/91/13/98/486911398.db2.gz WLQZSRZCIFSKHI-VIFPVBQESA-N 1 2 199.244 2.911 20 0 AFADLO C[C@@H]1CCN(c2cccc[nH+]2)C[C@@H]1C 678006398 486912160 /nfs/dbraw/zinc/91/21/60/486912160.db2.gz IAKHPROVBXKYHL-MNOVXSKESA-N 1 2 190.290 2.564 20 0 AFADLO C[C@H]1CCN(c2cccc[nH+]2)C[C@@H]1C 678006399 486912413 /nfs/dbraw/zinc/91/24/13/486912413.db2.gz IAKHPROVBXKYHL-QWRGUYRKSA-N 1 2 190.290 2.564 20 0 AFADLO C[C@H]1CCN(c2cccc[nH+]2)C[C@H]1C 678006400 486912666 /nfs/dbraw/zinc/91/26/66/486912666.db2.gz IAKHPROVBXKYHL-WDEREUQCSA-N 1 2 190.290 2.564 20 0 AFADLO C[C@@H]1CN(c2cccc[nH+]2)CC[C@H]1C 678006397 486912684 /nfs/dbraw/zinc/91/26/84/486912684.db2.gz IAKHPROVBXKYHL-GHMZBOCLSA-N 1 2 190.290 2.564 20 0 AFADLO CCC(CC)C[N@H+](C)CC(F)F 678215133 486925993 /nfs/dbraw/zinc/92/59/93/486925993.db2.gz DVTLKKPTIJWTQX-UHFFFAOYSA-N 1 2 179.254 2.620 20 0 AFADLO CCC(CC)C[N@@H+](C)CC(F)F 678215133 486926001 /nfs/dbraw/zinc/92/60/01/486926001.db2.gz DVTLKKPTIJWTQX-UHFFFAOYSA-N 1 2 179.254 2.620 20 0 AFADLO C[C@@H]1CC[C@H](Nc2cccc[nH+]2)C1 122087398 486930214 /nfs/dbraw/zinc/93/02/14/486930214.db2.gz GEAHMKVZVRMXNT-ZJUUUORDSA-N 1 2 176.263 2.682 20 0 AFADLO C[C@@H]1CC[C@@H](Nc2cccc[nH+]2)C1 122087871 486930395 /nfs/dbraw/zinc/93/03/95/486930395.db2.gz GEAHMKVZVRMXNT-NXEZZACHSA-N 1 2 176.263 2.682 20 0 AFADLO C[C@H]1CC[C@H](Nc2cccc[nH+]2)C1 122087665 486930500 /nfs/dbraw/zinc/93/05/00/486930500.db2.gz GEAHMKVZVRMXNT-UWVGGRQHSA-N 1 2 176.263 2.682 20 0 AFADLO C[C@H]1CC[C@@H](Nc2cccc[nH+]2)C1 122088105 486930717 /nfs/dbraw/zinc/93/07/17/486930717.db2.gz GEAHMKVZVRMXNT-VHSXEESVSA-N 1 2 176.263 2.682 20 0 AFADLO CC[C@H]1CC[C@H](C)N1c1cccc[nH+]1 678483518 486937265 /nfs/dbraw/zinc/93/72/65/486937265.db2.gz YATNEWAQOAVFKU-QWRGUYRKSA-N 1 2 190.290 2.849 20 0 AFADLO CC[C@@H]1CC[C@H](C)N1c1cccc[nH+]1 678483519 486937290 /nfs/dbraw/zinc/93/72/90/486937290.db2.gz YATNEWAQOAVFKU-WDEREUQCSA-N 1 2 190.290 2.849 20 0 AFADLO CC[C@@H]1CC[C@@H](C)N1c1cccc[nH+]1 678483516 486937587 /nfs/dbraw/zinc/93/75/87/486937587.db2.gz YATNEWAQOAVFKU-GHMZBOCLSA-N 1 2 190.290 2.849 20 0 AFADLO CC[C@H]1CC[C@@H](C)N1c1cccc[nH+]1 678483517 486937707 /nfs/dbraw/zinc/93/77/07/486937707.db2.gz YATNEWAQOAVFKU-MNOVXSKESA-N 1 2 190.290 2.849 20 0 AFADLO c1c[nH+]c(COCCC2CCCC2)[nH]1 679009063 486951749 /nfs/dbraw/zinc/95/17/49/486951749.db2.gz VFPKWMWQIJMIMI-UHFFFAOYSA-N 1 2 194.278 2.507 20 0 AFADLO CC[C@@H]1CCCN(c2cccc[nH+]2)C1 146959970 486953204 /nfs/dbraw/zinc/95/32/04/486953204.db2.gz KMCYRVLPRFUOPJ-LLVKDONJSA-N 1 2 190.290 2.708 20 0 AFADLO CC[C@H]1CCCN(c2cccc[nH+]2)C1 146960164 486953275 /nfs/dbraw/zinc/95/32/75/486953275.db2.gz KMCYRVLPRFUOPJ-NSHDSACASA-N 1 2 190.290 2.708 20 0 AFADLO Cc1ccc(C)c(C[NH2+]CC(F)F)c1 147417431 486955027 /nfs/dbraw/zinc/95/50/27/486955027.db2.gz FDYNDNJAUUSLLM-UHFFFAOYSA-N 1 2 199.244 2.658 20 0 AFADLO FC(F)C[NH2+]C/C=C/c1ccccc1 147641392 486955864 /nfs/dbraw/zinc/95/58/64/486955864.db2.gz YNVMXBZFBCZVAJ-QPJJXVBHSA-N 1 2 197.228 2.555 20 0 AFADLO CN(CCC(C)(C)C)c1cccc[nH+]1 200273804 487016212 /nfs/dbraw/zinc/01/62/12/487016212.db2.gz QGKPLJNJJHCWJM-UHFFFAOYSA-N 1 2 192.306 2.954 20 0 AFADLO CCCC[N@@H+]1CCCC(F)(F)C1 200099588 487016252 /nfs/dbraw/zinc/01/62/52/487016252.db2.gz HTWNMCXRMAYSHO-UHFFFAOYSA-N 1 2 177.238 2.518 20 0 AFADLO CCCC[N@H+]1CCCC(F)(F)C1 200099588 487016256 /nfs/dbraw/zinc/01/62/56/487016256.db2.gz HTWNMCXRMAYSHO-UHFFFAOYSA-N 1 2 177.238 2.518 20 0 AFADLO C[C@@H]1CCCCN(c2cccc[nH+]2)C1 681241676 487016601 /nfs/dbraw/zinc/01/66/01/487016601.db2.gz OCNASEXBXKPBCI-LLVKDONJSA-N 1 2 190.290 2.708 20 0 AFADLO C[C@H]1CCCCN(c2cccc[nH+]2)C1 681241677 487016627 /nfs/dbraw/zinc/01/66/27/487016627.db2.gz OCNASEXBXKPBCI-NSHDSACASA-N 1 2 190.290 2.708 20 0 AFADLO C[C@H]1CCCC[C@H]1Cn1cc[nH+]c1 221120643 487031760 /nfs/dbraw/zinc/03/17/60/487031760.db2.gz OISLJZUFFBBHJJ-QWRGUYRKSA-N 1 2 178.279 2.709 20 0 AFADLO C[C@H]1CCCC[C@@H]1Cn1cc[nH+]c1 221120514 487031971 /nfs/dbraw/zinc/03/19/71/487031971.db2.gz OISLJZUFFBBHJJ-WDEREUQCSA-N 1 2 178.279 2.709 20 0 AFADLO C[C@@H]1CCCC[C@H]1Cn1cc[nH+]c1 221120576 487032212 /nfs/dbraw/zinc/03/22/12/487032212.db2.gz OISLJZUFFBBHJJ-MNOVXSKESA-N 1 2 178.279 2.709 20 0 AFADLO C[C@@H]1CCCC[C@@H]1Cn1cc[nH+]c1 221120455 487032231 /nfs/dbraw/zinc/03/22/31/487032231.db2.gz OISLJZUFFBBHJJ-GHMZBOCLSA-N 1 2 178.279 2.709 20 0 AFADLO c1c[nH+]c(-c2ccc3c(c2)CCC3)[nH]1 223410069 487034886 /nfs/dbraw/zinc/03/48/86/487034886.db2.gz RRINZNZCGQOBMW-UHFFFAOYSA-N 1 2 184.242 2.565 20 0 AFADLO CC(C)(C)CCCOCc1[nH]cc[nH+]1 681958833 487040658 /nfs/dbraw/zinc/04/06/58/487040658.db2.gz RAEICMMNWUNMBU-UHFFFAOYSA-N 1 2 196.294 2.753 20 0 AFADLO CCc1[nH+]c(C)ccc1OCC(C)C 682710005 487067545 /nfs/dbraw/zinc/06/75/45/487067545.db2.gz ZFINJFXGKFTLOD-UHFFFAOYSA-N 1 2 193.290 2.987 20 0 AFADLO CCc1[nH+]c(C)ccc1OCC1CC1 682708327 487067744 /nfs/dbraw/zinc/06/77/44/487067744.db2.gz QYJANJJGPAFRJI-UHFFFAOYSA-N 1 2 191.274 2.741 20 0 AFADLO Cc1cccc(COc2cc[nH+]cc2)c1 682804478 487071138 /nfs/dbraw/zinc/07/11/38/487071138.db2.gz WBSFMHOYMBCSSY-UHFFFAOYSA-N 1 2 199.253 2.969 20 0 AFADLO CC(C)C[C@@H](C)COCc1[nH]cc[nH+]1 684887552 487136045 /nfs/dbraw/zinc/13/60/45/487136045.db2.gz NZVNKBQKPWAPRN-SNVBAGLBSA-N 1 2 196.294 2.609 20 0 AFADLO CC(C)C[C@H](C)COCc1[nH]cc[nH+]1 684887550 487136220 /nfs/dbraw/zinc/13/62/20/487136220.db2.gz NZVNKBQKPWAPRN-JTQLQIEISA-N 1 2 196.294 2.609 20 0 AFADLO CCCCC[N@@H+]1CCCC(F)(F)C1 259453269 487137981 /nfs/dbraw/zinc/13/79/81/487137981.db2.gz WILQTLVJPCPGCG-UHFFFAOYSA-N 1 2 191.265 2.908 20 0 AFADLO CCCCC[N@H+]1CCCC(F)(F)C1 259453269 487137985 /nfs/dbraw/zinc/13/79/85/487137985.db2.gz WILQTLVJPCPGCG-UHFFFAOYSA-N 1 2 191.265 2.908 20 0 AFADLO CCN(CCC1CC1)c1cccc[nH+]1 685913808 487151023 /nfs/dbraw/zinc/15/10/23/487151023.db2.gz XLTRKUKQUDJSNM-UHFFFAOYSA-N 1 2 190.290 2.708 20 0 AFADLO CC[C@H](C)CN(CC)c1cccc[nH+]1 685909295 487151036 /nfs/dbraw/zinc/15/10/36/487151036.db2.gz PPPVQBWQJILMQF-NSHDSACASA-N 1 2 192.306 2.954 20 0 AFADLO CC[C@@H](C)CN(CC)c1cccc[nH+]1 685909294 487151458 /nfs/dbraw/zinc/15/14/58/487151458.db2.gz PPPVQBWQJILMQF-LLVKDONJSA-N 1 2 192.306 2.954 20 0 AFADLO c1ccc(N[C@H]2CCC[C@H]3C[C@H]32)[nH+]c1 306773694 487166283 /nfs/dbraw/zinc/16/62/83/487166283.db2.gz UWLBTQMUNIVSAL-AXFHLTTASA-N 1 2 188.274 2.682 20 0 AFADLO CC(C)[C@]1(C)C[C@H]1Nc1cccc[nH+]1 306886409 487168429 /nfs/dbraw/zinc/16/84/29/487168429.db2.gz PFXJUMMXASBTKY-PWSUYJOCSA-N 1 2 190.290 2.928 20 0 AFADLO CC(C)[C@]1(C)C[C@@H]1Nc1cccc[nH+]1 306886408 487168514 /nfs/dbraw/zinc/16/85/14/487168514.db2.gz PFXJUMMXASBTKY-JQWIXIFHSA-N 1 2 190.290 2.928 20 0 AFADLO CC(C)[C@@]1(C)C[C@@H]1Nc1cccc[nH+]1 306886407 487168530 /nfs/dbraw/zinc/16/85/30/487168530.db2.gz PFXJUMMXASBTKY-CMPLNLGQSA-N 1 2 190.290 2.928 20 0 AFADLO CC(C)[C@@]1(C)C[C@H]1Nc1cccc[nH+]1 306886410 487168579 /nfs/dbraw/zinc/16/85/79/487168579.db2.gz PFXJUMMXASBTKY-ZYHUDNBSSA-N 1 2 190.290 2.928 20 0 AFADLO FC(F)C[NH2+]C/C=C\c1ccccc1 308383616 487199902 /nfs/dbraw/zinc/19/99/02/487199902.db2.gz YNVMXBZFBCZVAJ-DAXSKMNVSA-N 1 2 197.228 2.555 20 0 AFADLO c1ccc(NC2CC3(CCC3)C2)[nH+]c1 606261442 487304198 /nfs/dbraw/zinc/30/41/98/487304198.db2.gz WSNXEDSWUPIGTP-UHFFFAOYSA-N 1 2 188.274 2.826 20 0 AFADLO CN(c1cccc[nH+]1)C1CC(C)(C)C1 665738404 487314345 /nfs/dbraw/zinc/31/43/45/487314345.db2.gz IDYICHIREDXQJU-UHFFFAOYSA-N 1 2 190.290 2.706 20 0 AFADLO C[C@H]1CC(C)(C)CN1c1cccc[nH+]1 665750781 487315034 /nfs/dbraw/zinc/31/50/34/487315034.db2.gz AWUVAKUHYBFKFL-JTQLQIEISA-N 1 2 190.290 2.706 20 0 AFADLO C[C@@H]1CC(C)(C)CN1c1cccc[nH+]1 665750782 487315178 /nfs/dbraw/zinc/31/51/78/487315178.db2.gz AWUVAKUHYBFKFL-SNVBAGLBSA-N 1 2 190.290 2.706 20 0 AFADLO CC1(CCNc2cccc[nH+]2)CC1 307709707 582488641 /nfs/dbraw/zinc/48/86/41/582488641.db2.gz NFRZIRLLPUCIOB-UHFFFAOYSA-N 1 2 176.263 2.684 20 0 AFADLO c1ccc(CCOc2cc[nH+]cc2)cc1 200734412 582495855 /nfs/dbraw/zinc/49/58/55/582495855.db2.gz TXVIJMOIRWUCAR-UHFFFAOYSA-N 1 2 199.253 2.703 20 0 AFADLO Cc1c[nH+]cc(NC2CC(C)(C)C2)c1 306468390 582519512 /nfs/dbraw/zinc/51/95/12/582519512.db2.gz MLAPJHXTMDYJFY-UHFFFAOYSA-N 1 2 190.290 2.991 20 0 AFADLO CCc1cn2ccc(Cl)cc2[nH+]1 144399172 582540572 /nfs/dbraw/zinc/54/05/72/582540572.db2.gz QMJACFWOPIQBRW-UHFFFAOYSA-N 1 2 180.638 2.550 20 0 AFADLO CC[C@@H]1C[C@H]1COc1cc[nH+]cc1 902353711 582598239 /nfs/dbraw/zinc/59/82/39/582598239.db2.gz BBVXFOHLBSUBPG-ZJUUUORDSA-N 1 2 177.247 2.507 20 0 AFADLO CCc1ccccc1-c1c[nH]c(C)[nH+]1 904840886 582640483 /nfs/dbraw/zinc/64/04/83/582640483.db2.gz BWYHBZGMLZLGGD-UHFFFAOYSA-N 1 2 186.258 2.948 20 0 AFADLO Cc1ccc(-c2[nH+]ccn2C)cc1C 904797100 582640638 /nfs/dbraw/zinc/64/06/38/582640638.db2.gz REEOJYYEVUQDPC-UHFFFAOYSA-N 1 2 186.258 2.704 20 0 AFADLO Cn1cc[nH+]c1-c1cccc2c1CCC2 904804542 582640677 /nfs/dbraw/zinc/64/06/77/582640677.db2.gz ASSHVWMVFLDFIC-UHFFFAOYSA-N 1 2 198.269 2.576 20 0 AFADLO Cc1ccc(-c2c[nH+]cn2C)c(C)c1 904857319 582640721 /nfs/dbraw/zinc/64/07/21/582640721.db2.gz OTQSOOGAJRVGES-UHFFFAOYSA-N 1 2 186.258 2.704 20 0 AFADLO CCc1ccccc1-c1c[nH+]cn1C 905306344 582646707 /nfs/dbraw/zinc/64/67/07/582646707.db2.gz ZHEGBFFUAIKBFJ-UHFFFAOYSA-N 1 2 186.258 2.650 20 0 AFADLO CC(C)(C)CNc1cc(F)cc[nH+]1 905421262 582649173 /nfs/dbraw/zinc/64/91/73/582649173.db2.gz PTIRIKXKMRXSIK-UHFFFAOYSA-N 1 2 182.242 2.679 20 0 AFADLO c1cc(-c2cn3c([nH+]2)CCC3)cs1 906155647 582654246 /nfs/dbraw/zinc/65/42/46/582654246.db2.gz NZUJTZSAAVGOQT-UHFFFAOYSA-N 1 2 190.271 2.558 20 0 AFADLO c1ccc(-c2[nH+]cn3c2CCCC3)cc1 906155049 582654472 /nfs/dbraw/zinc/65/44/72/582654472.db2.gz BRJIFVVCONKWAT-UHFFFAOYSA-N 1 2 198.269 2.886 20 0 AFADLO Cc1ccccc1-c1cn2c([nH+]1)CCC2 906161906 582655242 /nfs/dbraw/zinc/65/52/42/582655242.db2.gz PHZBSEWJCXMKDS-UHFFFAOYSA-N 1 2 198.269 2.805 20 0 AFADLO CCCC[NH2+][C@@H](C1CC1)C(F)(F)F 906531713 582656749 /nfs/dbraw/zinc/65/67/49/582656749.db2.gz SFUNOOSBEFJWFZ-QMMMGPOBSA-N 1 2 195.228 2.717 20 0 AFADLO CCCC[NH2+][C@H](C1CC1)C(F)(F)F 906531701 582656877 /nfs/dbraw/zinc/65/68/77/582656877.db2.gz SFUNOOSBEFJWFZ-MRVPVSSYSA-N 1 2 195.228 2.717 20 0 AFADLO Cc1cccc(-c2cn3c([nH+]2)CCC3)c1 906539637 582657744 /nfs/dbraw/zinc/65/77/44/582657744.db2.gz WYJHXMPVESTFOU-UHFFFAOYSA-N 1 2 198.269 2.805 20 0 AFADLO CCc1cc(OC)c2ccccc2[nH+]1 199630002 582663980 /nfs/dbraw/zinc/66/39/80/582663980.db2.gz PNYIDLUCGIHAPO-UHFFFAOYSA-N 1 2 187.242 2.806 20 0 AFADLO CC(C)CCC[N@H+](C)CC(F)F 393374581 582675638 /nfs/dbraw/zinc/67/56/38/582675638.db2.gz SFCPKZKKANSEGE-UHFFFAOYSA-N 1 2 179.254 2.620 20 0 AFADLO CC(C)CCC[N@@H+](C)CC(F)F 393374581 582675640 /nfs/dbraw/zinc/67/56/40/582675640.db2.gz SFCPKZKKANSEGE-UHFFFAOYSA-N 1 2 179.254 2.620 20 0 AFADLO C[C@H]([NH2+]CC(F)F)c1cccs1 37755904 582711450 /nfs/dbraw/zinc/71/14/50/582711450.db2.gz YZHPSPXFKKCWBQ-LURJTMIESA-N 1 2 191.246 2.664 20 0 AFADLO CC[C@H](C)[C@@H](C)Nc1cccc[nH+]1 42557012 582713234 /nfs/dbraw/zinc/71/32/34/582713234.db2.gz GBRSGWBNUMJVBB-VHSXEESVSA-N 1 2 178.279 2.928 20 0 AFADLO CC[C@@H](C)[C@@H](C)Nc1cccc[nH+]1 42557009 582714200 /nfs/dbraw/zinc/71/42/00/582714200.db2.gz GBRSGWBNUMJVBB-NXEZZACHSA-N 1 2 178.279 2.928 20 0 AFADLO CC[C@H](C)[C@H](C)Nc1cccc[nH+]1 42557018 582714208 /nfs/dbraw/zinc/71/42/08/582714208.db2.gz GBRSGWBNUMJVBB-UWVGGRQHSA-N 1 2 178.279 2.928 20 0 AFADLO CC[C@@H](C)[C@H](C)Nc1cccc[nH+]1 42557015 582714317 /nfs/dbraw/zinc/71/43/17/582714317.db2.gz GBRSGWBNUMJVBB-ZJUUUORDSA-N 1 2 178.279 2.928 20 0 AFADLO C[C@H](c1ccccc1F)[N@H+](C)CCF 746503169 582746861 /nfs/dbraw/zinc/74/68/61/582746861.db2.gz PLLCHDVYNVUJQW-SECBINFHSA-N 1 2 199.244 2.788 20 0 AFADLO C[C@H](c1ccccc1F)[N@@H+](C)CCF 746503169 582746864 /nfs/dbraw/zinc/74/68/64/582746864.db2.gz PLLCHDVYNVUJQW-SECBINFHSA-N 1 2 199.244 2.788 20 0 AFADLO C[C@@H](c1ccccc1F)[N@H+](C)CCF 746503171 582747187 /nfs/dbraw/zinc/74/71/87/582747187.db2.gz PLLCHDVYNVUJQW-VIFPVBQESA-N 1 2 199.244 2.788 20 0 AFADLO C[C@@H](c1ccccc1F)[N@@H+](C)CCF 746503171 582747189 /nfs/dbraw/zinc/74/71/89/582747189.db2.gz PLLCHDVYNVUJQW-VIFPVBQESA-N 1 2 199.244 2.788 20 0 AFADLO Cc1ccc(C[N@H+](CCF)C2CC2)o1 759328832 582801970 /nfs/dbraw/zinc/80/19/70/582801970.db2.gz TUFNQVLHFRJSDH-UHFFFAOYSA-N 1 2 197.253 2.522 20 0 AFADLO Cc1ccc(C[N@@H+](CCF)C2CC2)o1 759328832 582801972 /nfs/dbraw/zinc/80/19/72/582801972.db2.gz TUFNQVLHFRJSDH-UHFFFAOYSA-N 1 2 197.253 2.522 20 0 AFADLO ClC(Cl)=CC[N@H+]1CC=CCC1 851909441 583198554 /nfs/dbraw/zinc/19/85/54/583198554.db2.gz FKJQCZRIWFGXJD-UHFFFAOYSA-N 1 2 192.089 2.567 20 0 AFADLO ClC(Cl)=CC[N@@H+]1CC=CCC1 851909441 583198556 /nfs/dbraw/zinc/19/85/56/583198556.db2.gz FKJQCZRIWFGXJD-UHFFFAOYSA-N 1 2 192.089 2.567 20 0 AFADLO FCC[N@@H+]1CC[C@@H]1c1ccc(F)cc1 852469219 583207036 /nfs/dbraw/zinc/20/70/36/583207036.db2.gz UNTWLFHYBDOTMF-LLVKDONJSA-N 1 2 197.228 2.542 20 0 AFADLO FCC[N@H+]1CC[C@@H]1c1ccc(F)cc1 852469219 583207038 /nfs/dbraw/zinc/20/70/38/583207038.db2.gz UNTWLFHYBDOTMF-LLVKDONJSA-N 1 2 197.228 2.542 20 0 AFADLO FCC[N@@H+]1CC[C@H]1c1ccc(F)cc1 852469222 583207080 /nfs/dbraw/zinc/20/70/80/583207080.db2.gz UNTWLFHYBDOTMF-NSHDSACASA-N 1 2 197.228 2.542 20 0 AFADLO FCC[N@H+]1CC[C@H]1c1ccc(F)cc1 852469222 583207082 /nfs/dbraw/zinc/20/70/82/583207082.db2.gz UNTWLFHYBDOTMF-NSHDSACASA-N 1 2 197.228 2.542 20 0 AFADLO CC(C)(C)c1cn(CCCF)c[nH+]1 865376526 583325833 /nfs/dbraw/zinc/32/58/33/583325833.db2.gz RLFBXMNXGMODBV-UHFFFAOYSA-N 1 2 184.258 2.540 20 0 AFADLO C[C@@H](COCc1[nH]cc[nH+]1)C(C)(C)C 865361980 583324288 /nfs/dbraw/zinc/32/42/88/583324288.db2.gz HTIQZBYNHZDCIN-VIFPVBQESA-N 1 2 196.294 2.609 20 0 AFADLO C[C@H](COCc1[nH]cc[nH+]1)C(C)(C)C 865361979 583324515 /nfs/dbraw/zinc/32/45/15/583324515.db2.gz HTIQZBYNHZDCIN-SECBINFHSA-N 1 2 196.294 2.609 20 0 AFADLO CSCn1c[nH+]c(C(C)(C)C)c1 865376507 583325313 /nfs/dbraw/zinc/32/53/13/583325313.db2.gz QLNPJPYWRGMTBQ-UHFFFAOYSA-N 1 2 184.308 2.501 20 0 AFADLO CC(C)(C)c1cn(CC2CCC2)c[nH+]1 865375860 583325339 /nfs/dbraw/zinc/32/53/39/583325339.db2.gz NVVXXLMNRZUAJK-UHFFFAOYSA-N 1 2 192.306 2.981 20 0 AFADLO CC(C)Cn1c[nH+]c(C(C)(C)C)c1 865375558 583325629 /nfs/dbraw/zinc/32/56/29/583325629.db2.gz YQCMTGQDVOOCIA-UHFFFAOYSA-N 1 2 180.295 2.837 20 0 AFADLO CCSCn1c[nH+]c(C(C)(C)C)c1 865376585 583325748 /nfs/dbraw/zinc/32/57/48/583325748.db2.gz VCMUNJMJNQZAQL-UHFFFAOYSA-N 1 2 198.335 2.891 20 0 AFADLO CCCCn1c[nH+]c(C(C)(C)C)c1 865375890 583325796 /nfs/dbraw/zinc/32/57/96/583325796.db2.gz PHZVQRYWHYZBMT-UHFFFAOYSA-N 1 2 180.295 2.981 20 0 AFADLO CC(C)(C)c1cn(C/C=C\Cl)c[nH+]1 865375606 583325840 /nfs/dbraw/zinc/32/58/40/583325840.db2.gz ZNFWOYFYMBMDOM-PLNGDYQASA-N 1 2 198.697 2.933 20 0 AFADLO CC(C)(C)c1cn(C/C=C/Cl)c[nH+]1 865375607 583325860 /nfs/dbraw/zinc/32/58/60/583325860.db2.gz ZNFWOYFYMBMDOM-SNAWJCMRSA-N 1 2 198.697 2.933 20 0 AFADLO CC(C)[NH2+]c1ccc(N(C)C)c(F)c1 866625763 583332390 /nfs/dbraw/zinc/33/23/90/583332390.db2.gz NAXYZDVRNBOARW-UHFFFAOYSA-N 1 2 196.269 2.712 20 0 AFADLO c1cc(OCCCC2CC2)cc[nH+]1 871745083 583353790 /nfs/dbraw/zinc/35/37/90/583353790.db2.gz DATLBZRPLXBKBC-UHFFFAOYSA-N 1 2 177.247 2.651 20 0 AFADLO CC1CC(COc2cc[nH+]cc2)C1 877882274 583398166 /nfs/dbraw/zinc/39/81/66/583398166.db2.gz ZVEKUDHOQONUCD-UHFFFAOYSA-N 1 2 177.247 2.507 20 0 AFADLO FC1(F)CC[N@H+](CCCC2CC2)C1 878379179 583409749 /nfs/dbraw/zinc/40/97/49/583409749.db2.gz IXEJZPCZYKETNN-UHFFFAOYSA-N 1 2 189.249 2.518 20 0 AFADLO FC1(F)CC[N@@H+](CCCC2CC2)C1 878379179 583409751 /nfs/dbraw/zinc/40/97/51/583409751.db2.gz IXEJZPCZYKETNN-UHFFFAOYSA-N 1 2 189.249 2.518 20 0 AFADLO Cl/C=C\C[N@@H+]1CCC=C(Cl)C1 878792273 583414635 /nfs/dbraw/zinc/41/46/35/583414635.db2.gz LBUQSYLNSCDYJO-RQOWECAXSA-N 1 2 192.089 2.567 20 0 AFADLO Cl/C=C\C[N@H+]1CCC=C(Cl)C1 878792273 583414636 /nfs/dbraw/zinc/41/46/36/583414636.db2.gz LBUQSYLNSCDYJO-RQOWECAXSA-N 1 2 192.089 2.567 20 0 AFADLO Cl/C=C/C[N@@H+]1CCC=C(Cl)C1 878792272 583414767 /nfs/dbraw/zinc/41/47/67/583414767.db2.gz LBUQSYLNSCDYJO-DUXPYHPUSA-N 1 2 192.089 2.567 20 0 AFADLO Cl/C=C/C[N@H+]1CCC=C(Cl)C1 878792272 583414768 /nfs/dbraw/zinc/41/47/68/583414768.db2.gz LBUQSYLNSCDYJO-DUXPYHPUSA-N 1 2 192.089 2.567 20 0 AFADLO CSC(C)(C)CNc1cccc[nH+]1 128006548 583424889 /nfs/dbraw/zinc/42/48/89/583424889.db2.gz SQCCLBJRYVVKNW-UHFFFAOYSA-N 1 2 196.319 2.635 20 0 AFADLO Cc1cc(NC(C)C)ccc1[NH+](C)C 128599419 583439053 /nfs/dbraw/zinc/43/90/53/583439053.db2.gz ZDOWLPSHCZNOLP-UHFFFAOYSA-N 1 2 192.306 2.881 20 0 AFADLO CCNc1[nH+]ccc2ccc(F)cc12 123745292 490028615 /nfs/dbraw/zinc/02/86/15/490028615.db2.gz RVXNGMOZYHKCKZ-UHFFFAOYSA-N 1 2 190.221 2.806 20 0 AFADLO Cc1c[nH+]cc(N[C@H]2CCC[C@H]2C)c1 125085714 490032698 /nfs/dbraw/zinc/03/26/98/490032698.db2.gz VKDIHUNTKBABPJ-PWSUYJOCSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1c[nH+]cc(N[C@H]2CCC[C@@H]2C)c1 125085305 490032796 /nfs/dbraw/zinc/03/27/96/490032796.db2.gz VKDIHUNTKBABPJ-JQWIXIFHSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1c[nH+]cc(N[C@@H]2CC[C@@H](C)C2)c1 125088869 490032836 /nfs/dbraw/zinc/03/28/36/490032836.db2.gz DDWNPGOASPDIMG-MWLCHTKSSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1c[nH+]cc(N[C@H]2CC[C@@H](C)C2)c1 125089117 490032878 /nfs/dbraw/zinc/03/28/78/490032878.db2.gz DDWNPGOASPDIMG-KOLCDFICSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1c[nH+]cc(N[C@@H]2CCC[C@@H]2C)c1 125085051 490032908 /nfs/dbraw/zinc/03/29/08/490032908.db2.gz VKDIHUNTKBABPJ-CMPLNLGQSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1c[nH+]cc(N[C@@H]2CCC[C@H]2C)c1 125085489 490032959 /nfs/dbraw/zinc/03/29/59/490032959.db2.gz VKDIHUNTKBABPJ-ZYHUDNBSSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1c[nH+]cc(N[C@@H]2CC[C@H](C)C2)c1 125088421 490032992 /nfs/dbraw/zinc/03/29/92/490032992.db2.gz DDWNPGOASPDIMG-GXSJLCMTSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1c[nH+]cc(N[C@H]2CC[C@H](C)C2)c1 125088706 490033034 /nfs/dbraw/zinc/03/30/34/490033034.db2.gz DDWNPGOASPDIMG-ONGXEEELSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1c[nH+]cc(NC2CCCC2)c1 125082175 490033066 /nfs/dbraw/zinc/03/30/66/490033066.db2.gz BDBLSEXVXMQFJH-UHFFFAOYSA-N 1 2 176.263 2.745 20 0 AFADLO C[C@H](Nc1cccc[nH+]1)C1CCC1 125585252 490034380 /nfs/dbraw/zinc/03/43/80/490034380.db2.gz LQODCKWHGGUUJT-VIFPVBQESA-N 1 2 176.263 2.682 20 0 AFADLO C[C@@H](Nc1cccc[nH+]1)C1CCC1 125585476 490034479 /nfs/dbraw/zinc/03/44/79/490034479.db2.gz LQODCKWHGGUUJT-SECBINFHSA-N 1 2 176.263 2.682 20 0 AFADLO Cc1cccc(C)c1C[NH2+]CC(F)F 126201539 490036859 /nfs/dbraw/zinc/03/68/59/490036859.db2.gz OJTACGNHYTVMHJ-UHFFFAOYSA-N 1 2 199.244 2.658 20 0 AFADLO CC[C@@H](C)CNc1c[nH+]cc(C)c1 129111855 490048442 /nfs/dbraw/zinc/04/84/42/490048442.db2.gz YBNYHHCGBYCEQV-SECBINFHSA-N 1 2 178.279 2.848 20 0 AFADLO CC[C@H](C)CNc1c[nH+]cc(C)c1 129112069 490048574 /nfs/dbraw/zinc/04/85/74/490048574.db2.gz YBNYHHCGBYCEQV-VIFPVBQESA-N 1 2 178.279 2.848 20 0 AFADLO CC(C)C[C@H](C)Cn1cc[nH+]c1 300837212 490103913 /nfs/dbraw/zinc/10/39/13/490103913.db2.gz CSTCSAAOMSOQPB-JTQLQIEISA-N 1 2 166.268 2.565 20 0 AFADLO CC(C)C[C@@H](C)Cn1cc[nH+]c1 300837214 490104267 /nfs/dbraw/zinc/10/42/67/490104267.db2.gz CSTCSAAOMSOQPB-SNVBAGLBSA-N 1 2 166.268 2.565 20 0 AFADLO Cc1ccccc1C[NH2+]CC(C)(F)F 393210175 490142486 /nfs/dbraw/zinc/14/24/86/490142486.db2.gz IBOFAHMVXSSKEX-UHFFFAOYSA-N 1 2 199.244 2.740 20 0 AFADLO Fc1c[nH+]ccc1N1CCCCCC1 606268776 490165370 /nfs/dbraw/zinc/16/53/70/490165370.db2.gz DTORGEDFHPRHMX-UHFFFAOYSA-N 1 2 194.253 2.601 20 0 AFADLO COc1ccc([NH2+]CC2CC2)c(C)c1 61566340 491021320 /nfs/dbraw/zinc/02/13/20/491021320.db2.gz CUTXGMWLWCRWDM-UHFFFAOYSA-N 1 2 191.274 2.826 20 0 AFADLO C[C@H]([NH2+]CC(F)F)c1ccsc1 61363467 491021316 /nfs/dbraw/zinc/02/13/16/491021316.db2.gz BHBYVPCBMBTOSH-LURJTMIESA-N 1 2 191.246 2.664 20 0 AFADLO C[C@@H]([NH2+]CC(F)F)c1ccsc1 61363468 491021369 /nfs/dbraw/zinc/02/13/69/491021369.db2.gz BHBYVPCBMBTOSH-ZCFIWIBFSA-N 1 2 191.246 2.664 20 0 AFADLO CCC[NH2+][C@@H](C(C)(C)C)C(F)(F)F 85277879 491027503 /nfs/dbraw/zinc/02/75/03/491027503.db2.gz UYKWPIDCJNIABH-ZETCQYMHSA-N 1 2 197.244 2.963 20 0 AFADLO CCC[NH2+][C@H](C(C)(C)C)C(F)(F)F 85277881 491027600 /nfs/dbraw/zinc/02/76/00/491027600.db2.gz UYKWPIDCJNIABH-SSDOTTSWSA-N 1 2 197.244 2.963 20 0 AFADLO CCC[NH2+][C@@](C)(CC)C(F)(F)F 85277709 491027606 /nfs/dbraw/zinc/02/76/06/491027606.db2.gz ZAMXGKZUXGOQRW-ZETCQYMHSA-N 1 2 183.217 2.717 20 0 AFADLO CCC[NH2+][C@](C)(CC)C(F)(F)F 85277710 491027616 /nfs/dbraw/zinc/02/76/16/491027616.db2.gz ZAMXGKZUXGOQRW-SSDOTTSWSA-N 1 2 183.217 2.717 20 0 AFADLO Cc1ccc(N[C@H](C)C2CC2)c(C)[nH+]1 87151524 491029828 /nfs/dbraw/zinc/02/98/28/491029828.db2.gz HXLXMQDKUNQERR-SECBINFHSA-N 1 2 190.290 2.909 20 0 AFADLO Cc1ccc(N[C@@H](C)C2CC2)c(C)[nH+]1 87151523 491029857 /nfs/dbraw/zinc/02/98/57/491029857.db2.gz HXLXMQDKUNQERR-VIFPVBQESA-N 1 2 190.290 2.909 20 0 AFADLO CC[C@H](Nc1c[nH+]cc(C)c1)C1CC1 134341770 491038694 /nfs/dbraw/zinc/03/86/94/491038694.db2.gz QZJFBFSCKVEWIG-LBPRGKRZSA-N 1 2 190.290 2.991 20 0 AFADLO CC[C@@H](Nc1cccc[nH+]1)C1CC1 134142125 491038644 /nfs/dbraw/zinc/03/86/44/491038644.db2.gz WEKDXYJMQXXHAG-SNVBAGLBSA-N 1 2 176.263 2.682 20 0 AFADLO CC[C@H](Nc1cccc[nH+]1)C1CC1 134141924 491038660 /nfs/dbraw/zinc/03/86/60/491038660.db2.gz WEKDXYJMQXXHAG-JTQLQIEISA-N 1 2 176.263 2.682 20 0 AFADLO CC[C@@H](Nc1c[nH+]cc(C)c1)C1CC1 134341789 491038704 /nfs/dbraw/zinc/03/87/04/491038704.db2.gz QZJFBFSCKVEWIG-GFCCVEGCSA-N 1 2 190.290 2.991 20 0 AFADLO CCC1(CNc2cccc[nH+]2)CC1 226808356 491043089 /nfs/dbraw/zinc/04/30/89/491043089.db2.gz NDUQZRYOJDSSNT-UHFFFAOYSA-N 1 2 176.263 2.684 20 0 AFADLO Fc1c[nH+]ccc1NCC1CCCC1 306353728 491049142 /nfs/dbraw/zinc/04/91/42/491049142.db2.gz BCHVLJZYRQEMAE-UHFFFAOYSA-N 1 2 194.253 2.823 20 0 AFADLO CC(C)=CCCNc1cc(C)[nH+]cn1 306369515 491049482 /nfs/dbraw/zinc/04/94/82/491049482.db2.gz LZQQQPBBDIFURS-UHFFFAOYSA-N 1 2 191.278 2.553 20 0 AFADLO CC[C@@H]1CCC[C@H]1[NH2+]CC(F)(F)F 229616281 491045513 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/nfs/dbraw/zinc/06/05/58/491060558.db2.gz XXXFXHGCTBRTLO-PWSUYJOCSA-N 1 2 190.290 2.991 20 0 AFADLO CC[C@H]1CC[C@H]1Nc1c[nH+]cc(C)c1 307305994 491060568 /nfs/dbraw/zinc/06/05/68/491060568.db2.gz XXXFXHGCTBRTLO-CMPLNLGQSA-N 1 2 190.290 2.991 20 0 AFADLO CC[C@@H]1CC[C@H]1Nc1c[nH+]cc(C)c1 307306405 491060601 /nfs/dbraw/zinc/06/06/01/491060601.db2.gz XXXFXHGCTBRTLO-ZYHUDNBSSA-N 1 2 190.290 2.991 20 0 AFADLO CC(C)[C@@H](C)N(C)c1cccc[nH+]1 307319129 491060713 /nfs/dbraw/zinc/06/07/13/491060713.db2.gz RYWGTVOBYDYKHU-SNVBAGLBSA-N 1 2 178.279 2.562 20 0 AFADLO CC(C)[C@H](C)N(C)c1cccc[nH+]1 307319128 491060716 /nfs/dbraw/zinc/06/07/16/491060716.db2.gz RYWGTVOBYDYKHU-JTQLQIEISA-N 1 2 178.279 2.562 20 0 AFADLO CC[C@H]1CC[C@H]1Nc1ccc[nH+]c1C 307374513 491061178 /nfs/dbraw/zinc/06/11/78/491061178.db2.gz UEBOIYMWQFNYGY-CMPLNLGQSA-N 1 2 190.290 2.991 20 0 AFADLO CC[C@H]1CC[C@@H]1Nc1ccc[nH+]c1C 307374514 491061191 /nfs/dbraw/zinc/06/11/91/491061191.db2.gz UEBOIYMWQFNYGY-JQWIXIFHSA-N 1 2 190.290 2.991 20 0 AFADLO CC[C@@H]1CC[C@@H]1Nc1ccc[nH+]c1C 307374517 491061258 /nfs/dbraw/zinc/06/12/58/491061258.db2.gz UEBOIYMWQFNYGY-PWSUYJOCSA-N 1 2 190.290 2.991 20 0 AFADLO CC[C@@H]1CC[C@H]1Nc1ccc[nH+]c1C 307374518 491061305 /nfs/dbraw/zinc/06/13/05/491061305.db2.gz UEBOIYMWQFNYGY-ZYHUDNBSSA-N 1 2 190.290 2.991 20 0 AFADLO CC(C)Nc1cc[nH+]c(C(C)(C)C)n1 307613417 491064894 /nfs/dbraw/zinc/06/48/94/491064894.db2.gz LTSBANQMJFLGQX-UHFFFAOYSA-N 1 2 193.294 2.594 20 0 AFADLO CC[C@@H]1CC[C@@H]1Nc1ccc(C)[nH+]c1 307585382 491064509 /nfs/dbraw/zinc/06/45/09/491064509.db2.gz LKZNWKRNKZPUIL-PWSUYJOCSA-N 1 2 190.290 2.991 20 0 AFADLO CC[C@@H]1CC[C@H]1Nc1ccc(C)[nH+]c1 307585383 491064557 /nfs/dbraw/zinc/06/45/57/491064557.db2.gz LKZNWKRNKZPUIL-ZYHUDNBSSA-N 1 2 190.290 2.991 20 0 AFADLO CC[C@H]1CC[C@@H]1Nc1ccc(C)[nH+]c1 307585381 491064579 /nfs/dbraw/zinc/06/45/79/491064579.db2.gz LKZNWKRNKZPUIL-JQWIXIFHSA-N 1 2 190.290 2.991 20 0 AFADLO CC(C)CCNc1cc[nH+]cc1F 307592385 491064597 /nfs/dbraw/zinc/06/45/97/491064597.db2.gz DHGWFFZQYIOGOQ-UHFFFAOYSA-N 1 2 182.242 2.679 20 0 AFADLO CC[C@H]1CC[C@H]1Nc1ccc(C)[nH+]c1 307585380 491064632 /nfs/dbraw/zinc/06/46/32/491064632.db2.gz LKZNWKRNKZPUIL-CMPLNLGQSA-N 1 2 190.290 2.991 20 0 AFADLO Clc1ccc(C[N@H+]2CC=CCC2)o1 307752173 491070306 /nfs/dbraw/zinc/07/03/06/491070306.db2.gz QSGBYXDMGDURKS-UHFFFAOYSA-N 1 2 197.665 2.695 20 0 AFADLO Clc1ccc(C[N@@H+]2CC=CCC2)o1 307752173 491070307 /nfs/dbraw/zinc/07/03/07/491070307.db2.gz QSGBYXDMGDURKS-UHFFFAOYSA-N 1 2 197.665 2.695 20 0 AFADLO CC1(C)CC(CNc2cccc[nH+]2)C1 307685893 491067724 /nfs/dbraw/zinc/06/77/24/491067724.db2.gz JOFAMWYDSGUIPP-UHFFFAOYSA-N 1 2 190.290 2.930 20 0 AFADLO CC(C)C[NH2+][C@@H](C1CC1)C(F)(F)F 308162748 491081912 /nfs/dbraw/zinc/08/19/12/491081912.db2.gz WDWGRHAVBLQTAF-QMMMGPOBSA-N 1 2 195.228 2.573 20 0 AFADLO CC(C)C[NH2+][C@H](C1CC1)C(F)(F)F 308162747 491081933 /nfs/dbraw/zinc/08/19/33/491081933.db2.gz WDWGRHAVBLQTAF-MRVPVSSYSA-N 1 2 195.228 2.573 20 0 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491099594 /nfs/dbraw/zinc/09/95/94/491099594.db2.gz SVSROQLGUPQTNZ-ARJAWSKDSA-N 1 2 189.249 2.684 20 0 AFADLO CC/C=C\CC[N@H+]1CCC(F)(F)C1 308377407 491099595 /nfs/dbraw/zinc/09/95/95/491099595.db2.gz SVSROQLGUPQTNZ-ARJAWSKDSA-N 1 2 189.249 2.684 20 0 AFADLO CC/C=C/CC[N@@H+]1CCC(F)(F)C1 308377408 491099622 /nfs/dbraw/zinc/09/96/22/491099622.db2.gz SVSROQLGUPQTNZ-ONEGZZNKSA-N 1 2 189.249 2.684 20 0 AFADLO CC/C=C/CC[N@H+]1CCC(F)(F)C1 308377408 491099623 /nfs/dbraw/zinc/09/96/23/491099623.db2.gz SVSROQLGUPQTNZ-ONEGZZNKSA-N 1 2 189.249 2.684 20 0 AFADLO CCC[C@H]1CCC[N@H+](CC(F)F)C1 308387353 491100318 /nfs/dbraw/zinc/10/03/18/491100318.db2.gz XSFIYAJNDUQEGL-VIFPVBQESA-N 1 2 191.265 2.764 20 0 AFADLO CCC[C@H]1CCC[N@@H+](CC(F)F)C1 308387353 491100319 /nfs/dbraw/zinc/10/03/19/491100319.db2.gz XSFIYAJNDUQEGL-VIFPVBQESA-N 1 2 191.265 2.764 20 0 AFADLO CCC[C@@H]1CCC[N@H+](CC(F)F)C1 308387350 491100426 /nfs/dbraw/zinc/10/04/26/491100426.db2.gz XSFIYAJNDUQEGL-SECBINFHSA-N 1 2 191.265 2.764 20 0 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/nfs/dbraw/zinc/42/11/84/133421184.db2.gz QGNYQJXQBCOIMR-UHFFFAOYSA-N 1 2 186.258 2.548 20 0 AFADLO CCc1c[nH]c(-c2ccccc2)[nH+]1 6493565 343014971 /nfs/dbraw/zinc/01/49/71/343014971.db2.gz BQUSIXSOCHTUCV-UHFFFAOYSA-N 1 2 172.231 2.639 20 0 AFADLO C[C@H]1CCCC[C@@H]1[NH2+]CC(F)(F)F 19430811 343055034 /nfs/dbraw/zinc/05/50/34/343055034.db2.gz JKZWBYTUVJNJHE-YUMQZZPRSA-N 1 2 195.228 2.717 20 0 AFADLO CCCC[NH2+]c1ccc2c(c1)CCO2 37103943 343159752 /nfs/dbraw/zinc/15/97/52/343159752.db2.gz NNRLYPWAGUKGLJ-UHFFFAOYSA-N 1 2 191.274 2.834 20 0 AFADLO CCc1cc(NC(CC)CC)nc[nH+]1 40765001 343223110 /nfs/dbraw/zinc/22/31/10/343223110.db2.gz PZEDDZZDAKFAHR-UHFFFAOYSA-N 1 2 193.294 2.640 20 0 AFADLO Cc1nc(N[C@@H](C)CC(C)C)cc[nH+]1 54935803 343332013 /nfs/dbraw/zinc/33/20/13/343332013.db2.gz PJEHIYHZIJGDSE-VIFPVBQESA-N 1 2 193.294 2.632 20 0 AFADLO Cc1cc[nH+]cc1N[C@H]1CC[C@@H](C)C1 70762774 343529292 /nfs/dbraw/zinc/52/92/92/343529292.db2.gz GCWMKKSZQSLZME-KOLCDFICSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1cc[nH+]cc1N[C@@H]1CC[C@H](C)C1 70762769 343529303 /nfs/dbraw/zinc/52/93/03/343529303.db2.gz GCWMKKSZQSLZME-GXSJLCMTSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1cc[nH+]cc1NCC(C)(C)C 70958603 343544988 /nfs/dbraw/zinc/54/49/88/343544988.db2.gz QCRWQPVJBLZSNR-UHFFFAOYSA-N 1 2 178.279 2.848 20 0 AFADLO CCCCC(=O)Nc1cc[nH+]c(C)c1 74932049 343575102 /nfs/dbraw/zinc/57/51/02/343575102.db2.gz UXBOEUNTTCOQDJ-UHFFFAOYSA-N 1 2 192.262 2.519 20 0 AFADLO C[C@H]1CCC[C@H]1Nc1cccc[nH+]1 82425316 343603838 /nfs/dbraw/zinc/60/38/38/343603838.db2.gz WJNQFMBAPKPLJX-VHSXEESVSA-N 1 2 176.263 2.682 20 0 AFADLO Cc1cc[nH+]cc1N[C@H]1CCC[C@@H]1C 83391536 343619306 /nfs/dbraw/zinc/61/93/06/343619306.db2.gz NHABRRIRZIMUBI-ONGXEEELSA-N 1 2 190.290 2.991 20 0 AFADLO CCC(CC)CNc1cc(C)[nH+]cn1 123143140 343781628 /nfs/dbraw/zinc/78/16/28/343781628.db2.gz UCNXRPDXJGQFAX-UHFFFAOYSA-N 1 2 193.294 2.633 20 0 AFADLO C(=C/c1ccccc1)\Cn1cc[nH+]c1 33956027 166044269 /nfs/dbraw/zinc/04/42/69/166044269.db2.gz VYBGVUDMBNKIDR-QPJJXVBHSA-N 1 2 184.242 2.597 20 0 AFADLO C(=C\c1ccccc1)\Cn1cc[nH+]c1 95934556 166045896 /nfs/dbraw/zinc/04/58/96/166045896.db2.gz VYBGVUDMBNKIDR-DAXSKMNVSA-N 1 2 184.242 2.597 20 0 AFADLO C1=C(CCn2cc[nH+]c2)CCCC1 307521361 166071734 /nfs/dbraw/zinc/07/17/34/166071734.db2.gz ZGDLDONPGIKBQH-UHFFFAOYSA-N 1 2 176.263 2.774 20 0 AFADLO CC(C)(C)CCNc1cccc[nH+]1 83340360 166352066 /nfs/dbraw/zinc/35/20/66/166352066.db2.gz OATUJGKXMUFVEV-UHFFFAOYSA-N 1 2 178.279 2.930 20 0 AFADLO CC(C)c1nc(NC2CCC2)cc[nH+]1 306472070 166641712 /nfs/dbraw/zinc/64/17/12/166641712.db2.gz SNGQOIUONVTINR-UHFFFAOYSA-N 1 2 191.278 2.564 20 0 AFADLO CCC[C@@H](C)Nc1c[nH+]ccc1C 70957303 167034438 /nfs/dbraw/zinc/03/44/38/167034438.db2.gz IYBVJXIDSKKYCZ-SNVBAGLBSA-N 1 2 178.279 2.991 20 0 AFADLO CCC[C@@H](C)Nc1cc(CC)[nH+]cn1 40765013 167035920 /nfs/dbraw/zinc/03/59/20/167035920.db2.gz ZGHYEYQXZXBLIU-SECBINFHSA-N 1 2 193.294 2.640 20 0 AFADLO CCC[C@@H](C)Nc1ccc(C)[nH+]c1 96033350 167035981 /nfs/dbraw/zinc/03/59/81/167035981.db2.gz GUUCNXXLFLPGAP-SNVBAGLBSA-N 1 2 178.279 2.991 20 0 AFADLO CCC[C@@H](CC)Nc1cc(C)[nH+]cn1 50405649 167042202 /nfs/dbraw/zinc/04/22/02/167042202.db2.gz RQUXHJNQKJUFHD-SNVBAGLBSA-N 1 2 193.294 2.776 20 0 AFADLO CCC[C@H](C)Nc1cc(CC)[nH+]cn1 40765014 167070165 /nfs/dbraw/zinc/07/01/65/167070165.db2.gz ZGHYEYQXZXBLIU-VIFPVBQESA-N 1 2 193.294 2.640 20 0 AFADLO CCC[C@H](C)Nc1ccc(C)[nH+]c1 96033351 167071821 /nfs/dbraw/zinc/07/18/21/167071821.db2.gz GUUCNXXLFLPGAP-JTQLQIEISA-N 1 2 178.279 2.991 20 0 AFADLO CCC[C@H](C)Nc1c[nH+]ccc1C 70957312 167073978 /nfs/dbraw/zinc/07/39/78/167073978.db2.gz IYBVJXIDSKKYCZ-JTQLQIEISA-N 1 2 178.279 2.991 20 0 AFADLO CCC[C@H](CC)Nc1cc(C)[nH+]cn1 50405650 167075264 /nfs/dbraw/zinc/07/52/64/167075264.db2.gz RQUXHJNQKJUFHD-JTQLQIEISA-N 1 2 193.294 2.776 20 0 AFADLO CCCc1cc(N[C@H](C)CC)nc[nH+]1 40765524 167098943 /nfs/dbraw/zinc/09/89/43/167098943.db2.gz HOONJNDMSYIHDF-SECBINFHSA-N 1 2 193.294 2.640 20 0 AFADLO CCCc1cc(N[C@@H](C)CC)nc[nH+]1 40765523 167100756 /nfs/dbraw/zinc/10/07/56/167100756.db2.gz HOONJNDMSYIHDF-VIFPVBQESA-N 1 2 193.294 2.640 20 0 AFADLO Cc1c[nH+]cc(N[C@H](C)CC2CC2)c1 134340079 343940827 /nfs/dbraw/zinc/94/08/27/343940827.db2.gz SLMSEIQOAJBRPW-SNVBAGLBSA-N 1 2 190.290 2.991 20 0 AFADLO CC[C@@H](C)[C@@H](C)[NH2+]CC(F)(F)F 20084463 167485211 /nfs/dbraw/zinc/48/52/11/167485211.db2.gz PQBGTTOBYWOKJH-RNFRBKRXSA-N 1 2 183.217 2.573 20 0 AFADLO CC[C@H](C)Nc1c[nH+]ccc1C 70957295 167620220 /nfs/dbraw/zinc/62/02/20/167620220.db2.gz FUVXIEPMMOPPMQ-VIFPVBQESA-N 1 2 164.252 2.600 20 0 AFADLO COc1c(C)c[nH+]c(CSC)c1C 307407587 168222894 /nfs/dbraw/zinc/22/28/94/168222894.db2.gz LJNSKNAICCYUDB-UHFFFAOYSA-N 1 2 197.303 2.570 20 0 AFADLO COc1cc(C)[nH+]c2ccccc12 4552344 168232172 /nfs/dbraw/zinc/23/21/72/168232172.db2.gz MAMDZKZXIGHWCS-UHFFFAOYSA-N 1 2 173.215 2.552 20 0 AFADLO COc1cc(C)[nH+]c2ccc(C)cc12 82788903 168233019 /nfs/dbraw/zinc/23/30/19/168233019.db2.gz XHUGMGXLLRZIEC-UHFFFAOYSA-N 1 2 187.242 2.860 20 0 AFADLO COc1cc(C)ccc1[NH2+]CC1CC1 37783379 168233176 /nfs/dbraw/zinc/23/31/76/168233176.db2.gz MXQFKNFRSPHUAZ-UHFFFAOYSA-N 1 2 191.274 2.826 20 0 AFADLO COc1cc2cc[nH+]cc2cc1C 39089781 168242100 /nfs/dbraw/zinc/24/21/00/168242100.db2.gz SYRAHQKWRGBSDQ-UHFFFAOYSA-N 1 2 173.215 2.552 20 0 AFADLO COc1ccc([NH2+]C2CCC2)c(C)c1 61566870 168255440 /nfs/dbraw/zinc/25/54/40/168255440.db2.gz BUWSOYZKOOCGHW-UHFFFAOYSA-N 1 2 191.274 2.968 20 0 AFADLO COc1cccc2cc[nH+]c(C)c12 85224337 168276449 /nfs/dbraw/zinc/27/64/49/168276449.db2.gz KRTRYLDNEKLDSZ-UHFFFAOYSA-N 1 2 173.215 2.552 20 0 AFADLO CSCc1cn2cccc(C)c2[nH+]1 306253995 168303980 /nfs/dbraw/zinc/30/39/80/168303980.db2.gz NUEPXUYNDJOPQP-UHFFFAOYSA-N 1 2 192.287 2.506 20 0 AFADLO CSCc1cn2c(C)cccc2[nH+]1 307133046 168304097 /nfs/dbraw/zinc/30/40/97/168304097.db2.gz MHJQTYXIRDGPKZ-UHFFFAOYSA-N 1 2 192.287 2.506 20 0 AFADLO CSCc1cn2cc(C)ccc2[nH+]1 307110409 168304411 /nfs/dbraw/zinc/30/44/11/168304411.db2.gz KUPLTKDNHOGREH-UHFFFAOYSA-N 1 2 192.287 2.506 20 0 AFADLO CSCc1ccc2[nH]c(C)[nH+]c2c1 306667781 168304946 /nfs/dbraw/zinc/30/49/46/168304946.db2.gz JUACEYQYCDYHCA-UHFFFAOYSA-N 1 2 192.287 2.734 20 0 AFADLO CSCc1ccc2[nH+]c(C)[nH]c2c1 306667781 168304948 /nfs/dbraw/zinc/30/49/48/168304948.db2.gz JUACEYQYCDYHCA-UHFFFAOYSA-N 1 2 192.287 2.734 20 0 AFADLO C[C@@H]([NH2+]C1CCCCC1)C(F)(F)F 307447361 168378395 /nfs/dbraw/zinc/37/83/95/168378395.db2.gz PWYWHNMFCGQLJG-SSDOTTSWSA-N 1 2 195.228 2.860 20 0 AFADLO C[C@@H]([NH2+]CC(F)F)c1cccs1 37755905 168380711 /nfs/dbraw/zinc/38/07/11/168380711.db2.gz YZHPSPXFKKCWBQ-ZCFIWIBFSA-N 1 2 191.246 2.664 20 0 AFADLO C[C@@H](Nc1cccc[nH+]1)c1cccnc1 35122666 168385227 /nfs/dbraw/zinc/38/52/27/168385227.db2.gz UWXOIYUAOVFCMD-SNVBAGLBSA-N 1 2 199.257 2.650 20 0 AFADLO C[C@@H](Nc1cccc[nH+]1)c1ccccn1 35122229 168385763 /nfs/dbraw/zinc/38/57/63/168385763.db2.gz QVSXYVGOBAHPBW-SNVBAGLBSA-N 1 2 199.257 2.650 20 0 AFADLO C[C@@H]1CCCC[C@H]1[NH2+]CC(F)(F)F 19430813 168417733 /nfs/dbraw/zinc/41/77/33/168417733.db2.gz JKZWBYTUVJNJHE-HTQZYQBOSA-N 1 2 195.228 2.717 20 0 AFADLO Cc1ccc(NCCC(C)C)c[nH+]1 83340351 168826514 /nfs/dbraw/zinc/82/65/14/168826514.db2.gz SPLDDPYIRHSODC-UHFFFAOYSA-N 1 2 178.279 2.848 20 0 AFADLO Cc1cc[nH+]cc1N[C@@H](C)C(C)C 70958057 168890863 /nfs/dbraw/zinc/89/08/63/168890863.db2.gz JONMHBNAMXXHIG-JTQLQIEISA-N 1 2 178.279 2.846 20 0 AFADLO Cc1cc[nH+]cc1N[C@@H]1CC[C@@H](C)C1 70762773 168891614 /nfs/dbraw/zinc/89/16/14/168891614.db2.gz GCWMKKSZQSLZME-MWLCHTKSSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1[nH+]cccc1N[C@H]1CC[C@@H](C)C1 85726644 168971683 /nfs/dbraw/zinc/97/16/83/168971683.db2.gz WFIUOHKGILBDNC-KOLCDFICSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1[nH+]cccc1N[C@@H]1CCC[C@H]1C 85711699 168971976 /nfs/dbraw/zinc/97/19/76/168971976.db2.gz BOLYRFKZJMCIJW-MWLCHTKSSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1nc(N[C@H](C)CC(C)C)cc[nH+]1 54935805 168972255 /nfs/dbraw/zinc/97/22/55/168972255.db2.gz PJEHIYHZIJGDSE-SECBINFHSA-N 1 2 193.294 2.632 20 0 AFADLO Cc1occc1C[N@@H+]1CCC=C(F)C1 334835399 169010482 /nfs/dbraw/zinc/01/04/82/169010482.db2.gz HWQRYSQANZNRQV-UHFFFAOYSA-N 1 2 195.237 2.647 20 0 AFADLO Cc1occc1C[N@H+]1CCC=C(F)C1 334835399 169010485 /nfs/dbraw/zinc/01/04/85/169010485.db2.gz HWQRYSQANZNRQV-UHFFFAOYSA-N 1 2 195.237 2.647 20 0 AFADLO Cc1occc1CNc1cccc[nH+]1 307150755 169010820 /nfs/dbraw/zinc/01/08/20/169010820.db2.gz UMEAZKANCYMMED-UHFFFAOYSA-N 1 2 188.230 2.595 20 0 AFADLO Clc1ccsc1Cn1cc[nH+]c1 306450156 169026485 /nfs/dbraw/zinc/02/64/85/169026485.db2.gz ORTMGWMOEYGVPK-UHFFFAOYSA-N 1 2 198.678 2.646 20 0 AFADLO Cn1cc[nH+]c1CSC1CCCC1 306186724 169052969 /nfs/dbraw/zinc/05/29/69/169052969.db2.gz NKLSBKOKVOBSFG-UHFFFAOYSA-N 1 2 196.319 2.596 20 0 AFADLO Cn1cc[nH+]c1-c1ccccc1Cl 41206115 169053006 /nfs/dbraw/zinc/05/30/06/169053006.db2.gz ABSIIDYBHHNVIJ-UHFFFAOYSA-N 1 2 192.649 2.741 20 0 AFADLO Cn1c[nH+]cc1CSC1CCCC1 306263904 169057946 /nfs/dbraw/zinc/05/79/46/169057946.db2.gz ZIDWXQKRMXGGKN-UHFFFAOYSA-N 1 2 196.319 2.596 20 0 AFADLO FC(F)(F)C[NH2+]C1CCCCCC1 19514593 169072054 /nfs/dbraw/zinc/07/20/54/169072054.db2.gz UGLYJSWDTMDXRX-UHFFFAOYSA-N 1 2 195.228 2.861 20 0 AFADLO FC1(F)CC(CNc2cccc[nH+]2)C1 307737217 169076015 /nfs/dbraw/zinc/07/60/15/169076015.db2.gz UIFWADSCNBVBDG-UHFFFAOYSA-N 1 2 198.216 2.539 20 0 AFADLO FC1(F)CC(COc2cc[nH+]cc2)C1 334957275 169076084 /nfs/dbraw/zinc/07/60/84/169076084.db2.gz POHUYITWBHFDOC-UHFFFAOYSA-N 1 2 199.200 2.506 20 0 AFADLO FC1=CCC[N@H+](Cc2cccs2)C1 306753858 169076552 /nfs/dbraw/zinc/07/65/52/169076552.db2.gz JSJWQGNEDKVZHW-UHFFFAOYSA-N 1 2 197.278 2.807 20 0 AFADLO FC1=CCC[N@@H+](Cc2cccs2)C1 306753858 169076553 /nfs/dbraw/zinc/07/65/53/169076553.db2.gz JSJWQGNEDKVZHW-UHFFFAOYSA-N 1 2 197.278 2.807 20 0 AFADLO FC1=CCC[N@H+](Cc2ccsc2)C1 306232747 169076596 /nfs/dbraw/zinc/07/65/96/169076596.db2.gz DXULAFKZCLOANL-UHFFFAOYSA-N 1 2 197.278 2.807 20 0 AFADLO FC1=CCC[N@@H+](Cc2ccsc2)C1 306232747 169076598 /nfs/dbraw/zinc/07/65/98/169076598.db2.gz DXULAFKZCLOANL-UHFFFAOYSA-N 1 2 197.278 2.807 20 0 AFADLO Fc1ccc2[nH]c(C3CC3)[nH+]c2c1 70234985 169084557 /nfs/dbraw/zinc/08/45/57/169084557.db2.gz LWYDUKAQNOUBHV-UHFFFAOYSA-N 1 2 176.194 2.579 20 0 AFADLO O=Cc1ccccc1Oc1cc[nH+]cc1 98179016 171143045 /nfs/dbraw/zinc/14/30/45/171143045.db2.gz ILYIBYDYZFJRRA-UHFFFAOYSA-N 1 2 199.209 2.686 20 0 AFADLO Cc1ccccc1[C@H](C)[NH2+]CC(F)F 49525919 171153378 /nfs/dbraw/zinc/15/33/78/171153378.db2.gz LWMYQZGTJGHFED-VIFPVBQESA-N 1 2 199.244 2.911 20 0 AFADLO Cc1ccccc1[C@@H](C)[NH2+]CC(F)F 49525918 171153738 /nfs/dbraw/zinc/15/37/38/171153738.db2.gz LWMYQZGTJGHFED-SECBINFHSA-N 1 2 199.244 2.911 20 0 AFADLO c1ccc(CCCn2cc[nH+]c2)cc1 34061016 171185078 /nfs/dbraw/zinc/18/50/78/171185078.db2.gz DDGQVFKVBFAACE-UHFFFAOYSA-N 1 2 186.258 2.516 20 0 in-vivo AFADLO F[C@H]1CCC[C@H](Nc2cccc[nH+]2)C1 335377793 171202776 /nfs/dbraw/zinc/20/27/76/171202776.db2.gz DOMXGUKQHPZFDR-UWVGGRQHSA-N 1 2 194.253 2.774 20 0 AFADLO F[C@@H]1CCC[C@H](Nc2cccc[nH+]2)C1 335377795 171202797 /nfs/dbraw/zinc/20/27/97/171202797.db2.gz DOMXGUKQHPZFDR-ZJUUUORDSA-N 1 2 194.253 2.774 20 0 AFADLO F[C@@H]1CCC[C@@H](Nc2cccc[nH+]2)C1 335377792 171202877 /nfs/dbraw/zinc/20/28/77/171202877.db2.gz DOMXGUKQHPZFDR-NXEZZACHSA-N 1 2 194.253 2.774 20 0 AFADLO F[C@H]1CCC[C@@H](Nc2cccc[nH+]2)C1 335377794 171202908 /nfs/dbraw/zinc/20/29/08/171202908.db2.gz DOMXGUKQHPZFDR-VHSXEESVSA-N 1 2 194.253 2.774 20 0 AFADLO FC1(F)CCC[NH2+][C@H]1c1ccccc1 219885018 344428808 /nfs/dbraw/zinc/42/88/08/344428808.db2.gz VPPKFOAHCWWNEB-JTQLQIEISA-N 1 2 197.228 2.746 20 0 AFADLO CC1(C)C[C@H]1CNc1cccc[nH+]1 226530748 344505623 /nfs/dbraw/zinc/50/56/23/344505623.db2.gz VZUIOFYGQNLBFL-VIFPVBQESA-N 1 2 176.263 2.540 20 0 AFADLO CC1(C)C[C@@H]1CNc1cccc[nH+]1 226530745 344505648 /nfs/dbraw/zinc/50/56/48/344505648.db2.gz VZUIOFYGQNLBFL-SECBINFHSA-N 1 2 176.263 2.540 20 0 AFADLO Cc1ccc(NC2CC(C)C2)c[nH+]1 231789885 344660912 /nfs/dbraw/zinc/66/09/12/344660912.db2.gz DFFLEMRAUAYNBO-UHFFFAOYSA-N 1 2 176.263 2.600 20 0 AFADLO CC(C)C[C@@H]1C[C@H]1Nc1cccc[nH+]1 306806716 345626851 /nfs/dbraw/zinc/62/68/51/345626851.db2.gz KRCULCWDTRIOOJ-GHMZBOCLSA-N 1 2 190.290 2.928 20 0 AFADLO Cc1[nH+]cccc1N[C@H]1CC[C@H]1C 307272271 345939051 /nfs/dbraw/zinc/93/90/51/345939051.db2.gz DWZFMMIAQNQVQL-SCZZXKLOSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1[nH+]cccc1N[C@@H]1CC[C@@H]1C 307272272 345939077 /nfs/dbraw/zinc/93/90/77/345939077.db2.gz DWZFMMIAQNQVQL-WCBMZHEXSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1[nH+]cccc1N[C@H]1CC[C@@H]1C 307272273 345939096 /nfs/dbraw/zinc/93/90/96/345939096.db2.gz DWZFMMIAQNQVQL-WPRPVWTQSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1[nH+]cccc1N[C@@H]1CC[C@H]1C 307272270 345939106 /nfs/dbraw/zinc/93/91/06/345939106.db2.gz DWZFMMIAQNQVQL-PSASIEDQSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1ccc(N[C@H]2CC[C@@H]2C)c[nH+]1 307484148 346068255 /nfs/dbraw/zinc/06/82/55/346068255.db2.gz AXRAAZVIKRTNRK-KWQFWETISA-N 1 2 176.263 2.600 20 0 AFADLO C[C@H]1CC[C@@H](C)N1c1cc[nH+]cc1F 641434137 347572176 /nfs/dbraw/zinc/57/21/76/347572176.db2.gz RAATXJAFTHWMLI-DTORHVGOSA-N 1 2 194.253 2.598 20 0 AFADLO CC1CC(CNc2cccc[nH+]2)C1 575491308 352361484 /nfs/dbraw/zinc/36/14/84/352361484.db2.gz HHWKMIFMCNMEBG-UHFFFAOYSA-N 1 2 176.263 2.540 20 0 AFADLO Oc1ccc2c(c1)C1(CCCC1)C[NH2+]2 107134034 325618889 /nfs/dbraw/zinc/61/88/89/325618889.db2.gz ADABLTIASJDCGP-UHFFFAOYSA-N 1 2 189.258 2.630 20 0 AFADLO CCC[C@@H]1C[NH2+]c2ccc(N)cc21 536952809 325668753 /nfs/dbraw/zinc/66/87/53/325668753.db2.gz GTSOFQTYVOFGLF-MRVPVSSYSA-N 1 2 176.263 2.578 20 0 AFADLO CCC[C@H]1C[NH2+]c2ccc(N)cc21 536952811 325668778 /nfs/dbraw/zinc/66/87/78/325668778.db2.gz GTSOFQTYVOFGLF-QMMMGPOBSA-N 1 2 176.263 2.578 20 0 AFADLO CCC[C@@H]1C[NH2+]c2ccc(O)cc21 536953807 325669665 /nfs/dbraw/zinc/66/96/65/325669665.db2.gz QAFCYZPUZHYYBW-MRVPVSSYSA-N 1 2 177.247 2.701 20 0 AFADLO CC(C)[C@@H]1C[NH2+]c2ccc(O)cc21 536953870 325669758 /nfs/dbraw/zinc/66/97/58/325669758.db2.gz QTQUBOPOMAEGMH-JTQLQIEISA-N 1 2 177.247 2.557 20 0 AFADLO CC(C)[C@H]1C[NH2+]c2ccc(O)cc21 536953875 325669766 /nfs/dbraw/zinc/66/97/66/325669766.db2.gz QTQUBOPOMAEGMH-SNVBAGLBSA-N 1 2 177.247 2.557 20 0 AFADLO Cc1[nH+]ccc2cc(F)cc(F)c12 536961218 325674112 /nfs/dbraw/zinc/67/41/12/325674112.db2.gz YGLDUTYBVUMTHG-UHFFFAOYSA-N 1 2 179.169 2.821 20 0 AFADLO Cc1[nH]n2cc[nH+]c2c1-c1ccccc1 11610 342924300 /nfs/dbraw/zinc/92/43/00/342924300.db2.gz ORHPRTYFFSOUAR-UHFFFAOYSA-N 1 2 197.241 2.638 20 0 AFADLO CC(C)[C@@H](C)Nc1cccc[nH+]1 5284846 343000741 /nfs/dbraw/zinc/00/07/41/343000741.db2.gz QJNLADYTFCDDJH-SECBINFHSA-N 1 2 164.252 2.538 20 0 AFADLO CC(C)[C@H](C)Nc1cccc[nH+]1 5285004 343000810 /nfs/dbraw/zinc/00/08/10/343000810.db2.gz QJNLADYTFCDDJH-VIFPVBQESA-N 1 2 164.252 2.538 20 0 AFADLO Cc1[nH+]ccc2c1[nH]c1ccc(O)cc12 14489332 343038699 /nfs/dbraw/zinc/03/86/99/343038699.db2.gz QMMOFTKCULGVPS-UHFFFAOYSA-N 1 2 198.225 2.730 20 0 AFADLO C[C@H]1CCCC[C@H]1[NH2+]CC(F)(F)F 19430815 343055259 /nfs/dbraw/zinc/05/52/59/343055259.db2.gz JKZWBYTUVJNJHE-JGVFFNPUSA-N 1 2 195.228 2.717 20 0 AFADLO C[C@H]1CCC[C@@H]([NH2+]CC(F)(F)F)C1 19503740 343056583 /nfs/dbraw/zinc/05/65/83/343056583.db2.gz WMQFOSRMKYAWJS-JGVFFNPUSA-N 1 2 195.228 2.717 20 0 AFADLO C[C@H]1CCC[C@H]([NH2+]CC(F)(F)F)C1 19503744 343056784 /nfs/dbraw/zinc/05/67/84/343056784.db2.gz WMQFOSRMKYAWJS-YUMQZZPRSA-N 1 2 195.228 2.717 20 0 AFADLO CCc1[nH]cc(-c2ccccc2)[nH+]1 19801050 343060868 /nfs/dbraw/zinc/06/08/68/343060868.db2.gz JCQOGMHNCICGIX-UHFFFAOYSA-N 1 2 172.231 2.639 20 0 AFADLO CC[C@H](C)[C@@H](C)[NH2+]CC(F)(F)F 20084465 343067268 /nfs/dbraw/zinc/06/72/68/343067268.db2.gz PQBGTTOBYWOKJH-NKWVEPMBSA-N 1 2 183.217 2.573 20 0 AFADLO CC[C@H](C)[C@H](C)[NH2+]CC(F)(F)F 20084468 343067322 /nfs/dbraw/zinc/06/73/22/343067322.db2.gz PQBGTTOBYWOKJH-BQBZGAKWSA-N 1 2 183.217 2.573 20 0 AFADLO C[C@H]1CCCc2ccc[nH+]c21 20973203 343074652 /nfs/dbraw/zinc/07/46/52/343074652.db2.gz JNTHBIUSFJMMIA-QMMMGPOBSA-N 1 2 147.221 2.521 20 0 AFADLO Cc1cccc2c(C)[nH+]ccc12 34497419 343120500 /nfs/dbraw/zinc/12/05/00/343120500.db2.gz YOBUQOYYKCZRQU-UHFFFAOYSA-N 1 2 157.216 2.852 20 0 AFADLO Cc1ccc2[nH]c(CC3CC3)[nH+]c2c1 35075681 343127535 /nfs/dbraw/zinc/12/75/35/343127535.db2.gz LETZGYXRDWCYIL-UHFFFAOYSA-N 1 2 186.258 2.824 20 0 AFADLO Cc1ccc2[nH+]c(CC3CC3)[nH]c2c1 35075681 343127537 /nfs/dbraw/zinc/12/75/37/343127537.db2.gz LETZGYXRDWCYIL-UHFFFAOYSA-N 1 2 186.258 2.824 20 0 AFADLO C[C@H](Nc1cccc[nH+]1)c1cccnc1 35122664 343128318 /nfs/dbraw/zinc/12/83/18/343128318.db2.gz UWXOIYUAOVFCMD-JTQLQIEISA-N 1 2 199.257 2.650 20 0 AFADLO C[C@H](Nc1cccc[nH+]1)c1ccccn1 35122228 343128600 /nfs/dbraw/zinc/12/86/00/343128600.db2.gz QVSXYVGOBAHPBW-JTQLQIEISA-N 1 2 199.257 2.650 20 0 AFADLO CC(C)[NH2+]c1ccc(N(C)C)cc1 35164342 343129410 /nfs/dbraw/zinc/12/94/10/343129410.db2.gz PPROYGWEUQGZFL-UHFFFAOYSA-N 1 2 178.279 2.573 20 0 AFADLO CC(C)Nc1ccc([NH+](C)C)cc1 35164342 343129413 /nfs/dbraw/zinc/12/94/13/343129413.db2.gz PPROYGWEUQGZFL-UHFFFAOYSA-N 1 2 178.279 2.573 20 0 AFADLO Cc1ccc(Cn2cc[nH+]c2)cc1C 39378571 343211588 /nfs/dbraw/zinc/21/15/88/343211588.db2.gz ZQIMOEUCLLSGCB-UHFFFAOYSA-N 1 2 186.258 2.548 20 0 AFADLO CCC[N@H+](CC)c1ccccc1 39422768 343212601 /nfs/dbraw/zinc/21/26/01/343212601.db2.gz PAZVJIOFFOOQLQ-UHFFFAOYSA-N 1 2 163.264 2.923 20 0 AFADLO CCC[N@@H+](CC)c1ccccc1 39422768 343212603 /nfs/dbraw/zinc/21/26/03/343212603.db2.gz PAZVJIOFFOOQLQ-UHFFFAOYSA-N 1 2 163.264 2.923 20 0 AFADLO Cc1cc(NCCCC(C)C)nc[nH+]1 40727400 343222398 /nfs/dbraw/zinc/22/23/98/343222398.db2.gz QFAGAGKMHNAGLA-UHFFFAOYSA-N 1 2 193.294 2.633 20 0 AFADLO CCCCCNc1cc(CC)[nH+]cn1 40765025 343223124 /nfs/dbraw/zinc/22/31/24/343223124.db2.gz MHGYJLVYZMWNCK-UHFFFAOYSA-N 1 2 193.294 2.641 20 0 AFADLO Cc1ccc(Cn2cc[nH+]c2)c(C)c1 41203545 343231686 /nfs/dbraw/zinc/23/16/86/343231686.db2.gz SDPKPFDHYLGGNM-UHFFFAOYSA-N 1 2 186.258 2.548 20 0 AFADLO Cc1cc(NC2(C)CCCC2)nc[nH+]1 42187558 343237913 /nfs/dbraw/zinc/23/79/13/343237913.db2.gz PILNADOUDYWDTF-UHFFFAOYSA-N 1 2 191.278 2.530 20 0 AFADLO CC[C@H](C)[C@@H](C)Nc1cc(C)[nH+]cn1 42556907 343246905 /nfs/dbraw/zinc/24/69/05/343246905.db2.gz WCSLBDVAKWLNOJ-WCBMZHEXSA-N 1 2 193.294 2.632 20 0 AFADLO CC[C@H](C)[C@H](C)Nc1cc(C)[nH+]cn1 42556913 343246910 /nfs/dbraw/zinc/24/69/10/343246910.db2.gz WCSLBDVAKWLNOJ-WPRPVWTQSA-N 1 2 193.294 2.632 20 0 AFADLO CCC(CC)c1nc(N)c(C)c(C)[nH+]1 51690810 343291853 /nfs/dbraw/zinc/29/18/53/343291853.db2.gz HYASGXBCIDXYDX-UHFFFAOYSA-N 1 2 193.294 2.579 20 0 AFADLO CC[C@H](C)CNc1cccc[nH+]1 54474084 343324810 /nfs/dbraw/zinc/32/48/10/343324810.db2.gz FAOXBHAVQQNBDF-VIFPVBQESA-N 1 2 164.252 2.540 20 0 AFADLO Cc1nc(NC2CCCCC2)cc[nH+]1 54935616 343331708 /nfs/dbraw/zinc/33/17/08/343331708.db2.gz NUXKPEGCBDAGAL-UHFFFAOYSA-N 1 2 191.278 2.530 20 0 AFADLO CCC[C@@H](CC)Nc1cc[nH+]c(C)n1 54936465 343332222 /nfs/dbraw/zinc/33/22/22/343332222.db2.gz HKWLDTOHHREMLT-SNVBAGLBSA-N 1 2 193.294 2.776 20 0 AFADLO CC[C@H](C)[C@H](C)Nc1cc[nH+]c(C)n1 54936160 343332284 /nfs/dbraw/zinc/33/22/84/343332284.db2.gz KKSVTNVUUOZXPF-IUCAKERBSA-N 1 2 193.294 2.632 20 0 AFADLO CC[C@H](C)[C@@H](C)Nc1cc[nH+]c(C)n1 54936157 343332293 /nfs/dbraw/zinc/33/22/93/343332293.db2.gz KKSVTNVUUOZXPF-DTWKUNHWSA-N 1 2 193.294 2.632 20 0 AFADLO Cc1nc(NC2(C)CCCC2)cc[nH+]1 54936135 343332317 /nfs/dbraw/zinc/33/23/17/343332317.db2.gz FOQIFDCWAJXIMF-UHFFFAOYSA-N 1 2 191.278 2.530 20 0 AFADLO Cc1nc(NCCCC(C)C)cc[nH+]1 54936044 343332338 /nfs/dbraw/zinc/33/23/38/343332338.db2.gz DPRRXCWSNXPCLK-UHFFFAOYSA-N 1 2 193.294 2.633 20 0 AFADLO CCC[C@H](CC)Nc1cc[nH+]c(C)n1 54936468 343332367 /nfs/dbraw/zinc/33/23/67/343332367.db2.gz HKWLDTOHHREMLT-JTQLQIEISA-N 1 2 193.294 2.776 20 0 AFADLO CCNc1[nH+]c2ccccc2cc1C 63105592 343403099 /nfs/dbraw/zinc/40/30/99/343403099.db2.gz RSPNPTXANGHEAT-UHFFFAOYSA-N 1 2 186.258 2.975 20 0 AFADLO Cc1cc(C)cc(Cn2cc[nH+]c2)c1 66112335 343409393 /nfs/dbraw/zinc/40/93/93/343409393.db2.gz UGFGJGUPNOPTLK-UHFFFAOYSA-N 1 2 186.258 2.548 20 0 AFADLO CC(C)c1[nH]c2ccc(F)cc2[nH+]1 70234670 343485080 /nfs/dbraw/zinc/48/50/80/343485080.db2.gz WBCAKMPRHHMJJD-UHFFFAOYSA-N 1 2 178.210 2.825 20 0 AFADLO Cc1cc[nH+]cc1N[C@H]1CC[C@H](C)C1 70762771 343529039 /nfs/dbraw/zinc/52/90/39/343529039.db2.gz GCWMKKSZQSLZME-ONGXEEELSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1cc[nH+]cc1N[C@@H](C)C1CC1 70958104 343544350 /nfs/dbraw/zinc/54/43/50/343544350.db2.gz CSNXPCMNTOVFKH-VIFPVBQESA-N 1 2 176.263 2.600 20 0 AFADLO CCC(CC)Nc1c[nH+]ccc1C 70958100 343544380 /nfs/dbraw/zinc/54/43/80/343544380.db2.gz RKVDGUAMVZFRPY-UHFFFAOYSA-N 1 2 178.279 2.991 20 0 AFADLO CC[C@H](C)CNc1c[nH+]ccc1C 70958273 343544383 /nfs/dbraw/zinc/54/43/83/343544383.db2.gz OTEMBRUSIMRZRF-VIFPVBQESA-N 1 2 178.279 2.848 20 0 AFADLO Cc1cc[nH+]cc1N[C@H](C)C1CC1 70958108 343544419 /nfs/dbraw/zinc/54/44/19/343544419.db2.gz CSNXPCMNTOVFKH-SECBINFHSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1cc[nH+]cc1NCc1ccco1 70957765 343544456 /nfs/dbraw/zinc/54/44/56/343544456.db2.gz RSELSVYENGRUPL-UHFFFAOYSA-N 1 2 188.230 2.595 20 0 AFADLO Cc1cc[nH+]cc1N[C@H](C)C(C)C 70958063 343544469 /nfs/dbraw/zinc/54/44/69/343544469.db2.gz JONMHBNAMXXHIG-SNVBAGLBSA-N 1 2 178.279 2.846 20 0 AFADLO Cc1cc[nH+]cc1NC1CCCC1 70957634 343544578 /nfs/dbraw/zinc/54/45/78/343544578.db2.gz NQUWJKHMUFVUBS-UHFFFAOYSA-N 1 2 176.263 2.745 20 0 AFADLO CCCC[N@H+](C)c1ccc(O)cc1 78955825 343585761 /nfs/dbraw/zinc/58/57/61/343585761.db2.gz OOEDUEYRRXFHPJ-UHFFFAOYSA-N 1 2 179.263 2.629 20 0 AFADLO CCCC[N@@H+](C)c1ccc(O)cc1 78955825 343585764 /nfs/dbraw/zinc/58/57/64/343585764.db2.gz OOEDUEYRRXFHPJ-UHFFFAOYSA-N 1 2 179.263 2.629 20 0 AFADLO C[C@@H]1CCC[C@@H]1Nc1cccc[nH+]1 82425313 343603534 /nfs/dbraw/zinc/60/35/34/343603534.db2.gz WJNQFMBAPKPLJX-ZJUUUORDSA-N 1 2 176.263 2.682 20 0 AFADLO C[C@@H]1CCC[C@H]1Nc1cccc[nH+]1 82425315 343603696 /nfs/dbraw/zinc/60/36/96/343603696.db2.gz WJNQFMBAPKPLJX-NXEZZACHSA-N 1 2 176.263 2.682 20 0 AFADLO C[C@H]1CCC[C@@H]1Nc1cccc[nH+]1 82425314 343603800 /nfs/dbraw/zinc/60/38/00/343603800.db2.gz WJNQFMBAPKPLJX-UWVGGRQHSA-N 1 2 176.263 2.682 20 0 AFADLO Cc1ccc(NCc2ccco2)c[nH+]1 83341356 343618649 /nfs/dbraw/zinc/61/86/49/343618649.db2.gz UJSJHZJHMOXCOF-UHFFFAOYSA-N 1 2 188.230 2.595 20 0 AFADLO CCC(CC)CNc1cccc[nH+]1 83340361 343618755 /nfs/dbraw/zinc/61/87/55/343618755.db2.gz UAOHUTHDTNPTET-UHFFFAOYSA-N 1 2 178.279 2.930 20 0 AFADLO Cc1cc[nH+]cc1N[C@H]1CCC[C@H]1C 83391541 343619174 /nfs/dbraw/zinc/61/91/74/343619174.db2.gz NHABRRIRZIMUBI-KOLCDFICSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1cc[nH+]cc1N[C@@H]1CCC[C@H]1C 83391538 343619129 /nfs/dbraw/zinc/61/91/29/343619129.db2.gz NHABRRIRZIMUBI-MWLCHTKSSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1cc[nH+]cc1N[C@@H]1CCC[C@@H]1C 83391534 343619521 /nfs/dbraw/zinc/61/95/21/343619521.db2.gz NHABRRIRZIMUBI-GXSJLCMTSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1[nH+]cccc1N[C@H]1CCC[C@@H]1C 85711698 343646399 /nfs/dbraw/zinc/64/63/99/343646399.db2.gz BOLYRFKZJMCIJW-ONGXEEELSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1[nH+]cccc1N[C@H](C)C1CC1 85711680 343646519 /nfs/dbraw/zinc/64/65/19/343646519.db2.gz UBFCPNZXSGHINC-MRVPVSSYSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1[nH+]cccc1N[C@@H]1CCC[C@@H]1C 85711697 343646699 /nfs/dbraw/zinc/64/66/99/343646699.db2.gz BOLYRFKZJMCIJW-GXSJLCMTSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1[nH+]cccc1N[C@H]1CCC[C@H]1C 85711700 343646795 /nfs/dbraw/zinc/64/67/95/343646795.db2.gz BOLYRFKZJMCIJW-KOLCDFICSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1[nH+]cccc1N[C@@H](C)C1CC1 85711676 343646816 /nfs/dbraw/zinc/64/68/16/343646816.db2.gz UBFCPNZXSGHINC-QMMMGPOBSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1[nH+]cccc1N[C@@H]1CC[C@H](C)C1 85726636 343647069 /nfs/dbraw/zinc/64/70/69/343647069.db2.gz WFIUOHKGILBDNC-GXSJLCMTSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1[nH+]cccc1N[C@H]1CC[C@H](C)C1 85726638 343647093 /nfs/dbraw/zinc/64/70/93/343647093.db2.gz WFIUOHKGILBDNC-ONGXEEELSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1[nH+]cccc1N[C@@H]1CC[C@@H](C)C1 85726641 343647238 /nfs/dbraw/zinc/64/72/38/343647238.db2.gz WFIUOHKGILBDNC-MWLCHTKSSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1ccc(N[C@H]2CCC[C@@H]2C)c[nH+]1 96033324 343693292 /nfs/dbraw/zinc/69/32/92/343693292.db2.gz XHMHSOQOZHXVND-CABZTGNLSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1ccc(N[C@@H]2CCC[C@@H]2C)c[nH+]1 96033323 343693394 /nfs/dbraw/zinc/69/33/94/343693394.db2.gz XHMHSOQOZHXVND-JOYOIKCWSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1ccc(N[C@@H](C)C(C)C)c[nH+]1 96033346 343693703 /nfs/dbraw/zinc/69/37/03/343693703.db2.gz ITIPRLOCRAWJJD-JTQLQIEISA-N 1 2 178.279 2.846 20 0 AFADLO Cc1ccc(N[C@H](C)C(C)C)c[nH+]1 96033347 343693707 /nfs/dbraw/zinc/69/37/07/343693707.db2.gz ITIPRLOCRAWJJD-SNVBAGLBSA-N 1 2 178.279 2.846 20 0 AFADLO Cc1ccc(N[C@H]2CC[C@H](C)C2)c[nH+]1 96033330 343693716 /nfs/dbraw/zinc/69/37/16/343693716.db2.gz URVSAJWMKYBAKZ-ONGXEEELSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1ccc(N[C@@H]2CC[C@H](C)C2)c[nH+]1 96033329 343693744 /nfs/dbraw/zinc/69/37/44/343693744.db2.gz URVSAJWMKYBAKZ-GXSJLCMTSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1ccc(N[C@H]2CCC[C@H]2C)c[nH+]1 96033326 343693769 /nfs/dbraw/zinc/69/37/69/343693769.db2.gz XHMHSOQOZHXVND-SKDRFNHKSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1ccc(N[C@@H]2CCC[C@H]2C)c[nH+]1 96033325 343693788 /nfs/dbraw/zinc/69/37/88/343693788.db2.gz XHMHSOQOZHXVND-BXKDBHETSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1ccc(NCC(C)(C)C)c[nH+]1 96033334 343693810 /nfs/dbraw/zinc/69/38/10/343693810.db2.gz QYUNUNYCTFLBRI-UHFFFAOYSA-N 1 2 178.279 2.848 20 0 AFADLO Cc1ccc(N[C@@H](C)C2CC2)c[nH+]1 96033356 343693829 /nfs/dbraw/zinc/69/38/29/343693829.db2.gz VWYSCBQUAWEJKJ-VIFPVBQESA-N 1 2 176.263 2.600 20 0 AFADLO CC[C@H](C)CNc1ccc(C)[nH+]c1 96033380 343693880 /nfs/dbraw/zinc/69/38/80/343693880.db2.gz JAPRDPIXNGTAMD-VIFPVBQESA-N 1 2 178.279 2.848 20 0 AFADLO CC[C@H](C)Nc1ccc(C)[nH+]c1 96033359 343693884 /nfs/dbraw/zinc/69/38/84/343693884.db2.gz OMMCAQBJSPGROQ-QMMMGPOBSA-N 1 2 164.252 2.600 20 0 AFADLO Cc1ccc(N[C@H]2CC[C@@H](C)C2)c[nH+]1 96033332 343693901 /nfs/dbraw/zinc/69/39/01/343693901.db2.gz URVSAJWMKYBAKZ-KOLCDFICSA-N 1 2 190.290 2.991 20 0 AFADLO CCC(CC)Nc1ccc(C)[nH+]c1 96033340 343693929 /nfs/dbraw/zinc/69/39/29/343693929.db2.gz LJANQUWKXVVJPV-UHFFFAOYSA-N 1 2 178.279 2.991 20 0 AFADLO Cc1ccc(N[C@@H]2CC[C@@H](C)C2)c[nH+]1 96033331 343693950 /nfs/dbraw/zinc/69/39/50/343693950.db2.gz URVSAJWMKYBAKZ-MWLCHTKSSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1ccc(N[C@H](C)C2CC2)c[nH+]1 96033357 343693984 /nfs/dbraw/zinc/69/39/84/343693984.db2.gz VWYSCBQUAWEJKJ-SECBINFHSA-N 1 2 176.263 2.600 20 0 AFADLO C[C@H](c1cccc(F)c1)c1c[nH]c[nH+]1 118038543 343774566 /nfs/dbraw/zinc/77/45/66/343774566.db2.gz GQQHNITWUIPDTG-MRVPVSSYSA-N 1 2 190.221 2.701 20 0 AFADLO Cc1cc(NCCC(C)(C)C)nc[nH+]1 123136829 343781813 /nfs/dbraw/zinc/78/18/13/343781813.db2.gz WCZVOAWQFNXIMD-UHFFFAOYSA-N 1 2 193.294 2.633 20 0 AFADLO Cc1cc2[nH+]cn(CCF)c2cc1C 123861305 343785184 /nfs/dbraw/zinc/78/51/84/343785184.db2.gz JSFLGTNOBLHKAV-UHFFFAOYSA-N 1 2 192.237 2.623 20 0 AFADLO Cc1c[nH+]cc(NCC(C)(C)C)c1 125082429 343788896 /nfs/dbraw/zinc/78/88/96/343788896.db2.gz HREJDEPLEYRLHG-UHFFFAOYSA-N 1 2 178.279 2.848 20 0 AFADLO Cc1c[nH+]cc(NCc2ccco2)c1 125087095 343789172 /nfs/dbraw/zinc/78/91/72/343789172.db2.gz DPVLTBPZNJJKRD-UHFFFAOYSA-N 1 2 188.230 2.595 20 0 AFADLO Cc1nc(NCCC(C)(C)C)cc[nH+]1 127163406 343805474 /nfs/dbraw/zinc/80/54/74/343805474.db2.gz VWHIBLPVKHHDKF-UHFFFAOYSA-N 1 2 193.294 2.633 20 0 AFADLO CCC(CC)CNc1cc[nH+]c(C)n1 127181375 343806171 /nfs/dbraw/zinc/80/61/71/343806171.db2.gz QBCFICKAIYSPJE-UHFFFAOYSA-N 1 2 193.294 2.633 20 0 AFADLO C[C@H](CNc1cccc[nH+]1)C1CC1 132828021 343905293 /nfs/dbraw/zinc/90/52/93/343905293.db2.gz IQXGSFGYFOEIJC-SECBINFHSA-N 1 2 176.263 2.540 20 0 AFADLO C[C@@H](CNc1cccc[nH+]1)C1CC1 132827827 343905373 /nfs/dbraw/zinc/90/53/73/343905373.db2.gz IQXGSFGYFOEIJC-VIFPVBQESA-N 1 2 176.263 2.540 20 0 AFADLO CCC(CC)Nc1c[nH+]cc(C)c1 134343065 343940687 /nfs/dbraw/zinc/94/06/87/343940687.db2.gz YZWHWDDWAJEJOZ-UHFFFAOYSA-N 1 2 178.279 2.991 20 0 AFADLO Cc1c[nH+]cc(N[C@H](C)C(C)C)c1 134340678 343940707 /nfs/dbraw/zinc/94/07/07/343940707.db2.gz AYRNQUKCNJNGQU-SNVBAGLBSA-N 1 2 178.279 2.846 20 0 AFADLO Cc1c[nH+]cc(N[C@@H](C)C(C)C)c1 134340656 343940744 /nfs/dbraw/zinc/94/07/44/343940744.db2.gz AYRNQUKCNJNGQU-JTQLQIEISA-N 1 2 178.279 2.846 20 0 AFADLO Cc1c[nH+]cc(N[C@@H](C)CC2CC2)c1 134340058 343940794 /nfs/dbraw/zinc/94/07/94/343940794.db2.gz SLMSEIQOAJBRPW-JTQLQIEISA-N 1 2 190.290 2.991 20 0 AFADLO CCSCCCNc1cccc[nH+]1 134758395 343949006 /nfs/dbraw/zinc/94/90/06/343949006.db2.gz HVCGTEXOXMSLTR-UHFFFAOYSA-N 1 2 196.319 2.637 20 0 AFADLO CCCn1c[nH+]c2cc(F)c(F)cc21 135908121 343971726 /nfs/dbraw/zinc/97/17/26/343971726.db2.gz KHDZSUARRCQBIO-UHFFFAOYSA-N 1 2 196.200 2.725 20 0 AFADLO c1ccc(N2Cc3ccccc3C2)[nH+]c1 137619134 343986316 /nfs/dbraw/zinc/98/63/16/343986316.db2.gz YEIKOPVJXJNNOE-UHFFFAOYSA-N 1 2 196.253 2.602 20 0 AFADLO CC1CCC(Cn2cc[nH+]c2)CC1 142019128 344009860 /nfs/dbraw/zinc/00/98/60/344009860.db2.gz DCVOKRHBEPYGRV-UHFFFAOYSA-N 1 2 178.279 2.709 20 0 AFADLO c1cn(CCC2CCCCC2)c[nH+]1 143150063 344017143 /nfs/dbraw/zinc/01/71/43/344017143.db2.gz YEBFQOFWRWDTQX-UHFFFAOYSA-N 1 2 178.279 2.854 20 0 AFADLO CCC1CCN(c2cccc[nH+]2)CC1 144288994 344025884 /nfs/dbraw/zinc/02/58/84/344025884.db2.gz WQZVACNUGXPMBE-UHFFFAOYSA-N 1 2 190.290 2.708 20 0 AFADLO CCc1ccc(-c2c[nH]c(C)[nH+]2)cc1 145767349 344035420 /nfs/dbraw/zinc/03/54/20/344035420.db2.gz HIARZUAJIZTVDO-UHFFFAOYSA-N 1 2 186.258 2.948 20 0 AFADLO CC[C@H](CSC)Nc1cccc[nH+]1 158819280 344133502 /nfs/dbraw/zinc/13/35/02/344133502.db2.gz INQZAWWQSZTAMX-SECBINFHSA-N 1 2 196.319 2.635 20 0 AFADLO CC[C@@H](CSC)Nc1cccc[nH+]1 158819175 344133510 /nfs/dbraw/zinc/13/35/10/344133510.db2.gz INQZAWWQSZTAMX-VIFPVBQESA-N 1 2 196.319 2.635 20 0 AFADLO Cc1[nH+]cccc1N[C@H](C)CC1CC1 162941829 344216318 /nfs/dbraw/zinc/21/63/18/344216318.db2.gz HSJQSQOVVGMFRB-SECBINFHSA-N 1 2 190.290 2.991 20 0 AFADLO Cc1[nH+]cccc1N[C@@H](C)CC1CC1 162941718 344216709 /nfs/dbraw/zinc/21/67/09/344216709.db2.gz HSJQSQOVVGMFRB-VIFPVBQESA-N 1 2 190.290 2.991 20 0 AFADLO C1=CC[C@H](CNc2cccc[nH+]2)CC1 163646986 344226062 /nfs/dbraw/zinc/22/60/62/344226062.db2.gz WIDJUKKTBKCGAM-NSHDSACASA-N 1 2 188.274 2.850 20 0 AFADLO C1=CC[C@@H](CNc2cccc[nH+]2)CC1 163647115 344226281 /nfs/dbraw/zinc/22/62/81/344226281.db2.gz WIDJUKKTBKCGAM-LLVKDONJSA-N 1 2 188.274 2.850 20 0 AFADLO CC[C@H](Nc1ccc(C)[nH+]c1)C1CC1 164628527 344248043 /nfs/dbraw/zinc/24/80/43/344248043.db2.gz MABJIRRPSFKIDD-LBPRGKRZSA-N 1 2 190.290 2.991 20 0 AFADLO CC[C@@H](Nc1ccc(C)[nH+]c1)C1CC1 164628636 344248140 /nfs/dbraw/zinc/24/81/40/344248140.db2.gz MABJIRRPSFKIDD-GFCCVEGCSA-N 1 2 190.290 2.991 20 0 AFADLO COc1ccc2c(c1)C(C)(C)CC[NH2+]2 164843572 344253486 /nfs/dbraw/zinc/25/34/86/344253486.db2.gz BYTLWWRUMSXZNL-UHFFFAOYSA-N 1 2 191.274 2.788 20 0 AFADLO Cc1ccoc1CNc1cccc[nH+]1 165879144 344271978 /nfs/dbraw/zinc/27/19/78/344271978.db2.gz IAWCJVWZTMHSMN-UHFFFAOYSA-N 1 2 188.230 2.595 20 0 AFADLO CC[N@@H+]1CCCCc2ccccc21 204813004 344370072 /nfs/dbraw/zinc/37/00/72/344370072.db2.gz GSDKXPWNLGBYOF-UHFFFAOYSA-N 1 2 175.275 2.849 20 0 AFADLO CC[N@H+]1CCCCc2ccccc21 204813004 344370074 /nfs/dbraw/zinc/37/00/74/344370074.db2.gz GSDKXPWNLGBYOF-UHFFFAOYSA-N 1 2 175.275 2.849 20 0 AFADLO FC1(F)CCC[NH2+][C@@H]1c1ccccc1 219884988 344429021 /nfs/dbraw/zinc/42/90/21/344429021.db2.gz VPPKFOAHCWWNEB-SNVBAGLBSA-N 1 2 197.228 2.746 20 0 AFADLO CC[C@@H]1CCCCN1c1cccc[nH+]1 225747013 344485732 /nfs/dbraw/zinc/48/57/32/344485732.db2.gz IZKKSDAHEJPJRE-LLVKDONJSA-N 1 2 190.290 2.851 20 0 AFADLO CC[C@H]1CCCCN1c1cccc[nH+]1 225747039 344485839 /nfs/dbraw/zinc/48/58/39/344485839.db2.gz IZKKSDAHEJPJRE-NSHDSACASA-N 1 2 190.290 2.851 20 0 AFADLO CC(C)C1(CNc2cccc[nH+]2)CC1 227824013 344548427 /nfs/dbraw/zinc/54/84/27/344548427.db2.gz RUGRLWGTQBNEJZ-UHFFFAOYSA-N 1 2 190.290 2.930 20 0 AFADLO Cc1sccc1-c1ccc(N)[nH+]c1 227808965 344548546 /nfs/dbraw/zinc/54/85/46/344548546.db2.gz WFTZQGFISVIIOL-UHFFFAOYSA-N 1 2 190.271 2.701 20 0 AFADLO Cc1[nH+]cccc1NC1CC(C)C1 231789928 344660925 /nfs/dbraw/zinc/66/09/25/344660925.db2.gz CLHRCMDJFFEGPR-UHFFFAOYSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1ccc(NC2CC(C)C2)c(C)[nH+]1 231789953 344660940 /nfs/dbraw/zinc/66/09/40/344660940.db2.gz CQVHAGFYLLMISR-UHFFFAOYSA-N 1 2 190.290 2.909 20 0 AFADLO Cc1c[nH+]cc(NC2CC(C)C2)c1 231789957 344660983 /nfs/dbraw/zinc/66/09/83/344660983.db2.gz JJXMKLODPHNJPO-UHFFFAOYSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1c[nH+]cc(C)c1C(F)F 238540617 344812032 /nfs/dbraw/zinc/81/20/32/344812032.db2.gz XUYYPYXMTKCFNA-UHFFFAOYSA-N 1 2 157.163 2.636 20 0 AFADLO FC1(F)CC[C@@H](Nc2cccc[nH+]2)C1 306154311 345044877 /nfs/dbraw/zinc/04/48/77/345044877.db2.gz BEWRASZDJPJMEO-MRVPVSSYSA-N 1 2 198.216 2.681 20 0 AFADLO FC1(F)CC[C@H](Nc2cccc[nH+]2)C1 306154312 345045055 /nfs/dbraw/zinc/04/50/55/345045055.db2.gz BEWRASZDJPJMEO-QMMMGPOBSA-N 1 2 198.216 2.681 20 0 AFADLO Cc1c[nH+]cc(N[C@@H]2CC[C@H]2C)c1 306194629 345083822 /nfs/dbraw/zinc/08/38/22/345083822.db2.gz MPIIZODPHIILRV-MWLCHTKSSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1c[nH+]cc(N[C@H]2CC[C@H]2C)c1 306194628 345083950 /nfs/dbraw/zinc/08/39/50/345083950.db2.gz MPIIZODPHIILRV-KOLCDFICSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1c[nH+]cc(N[C@@H]2CC[C@@H]2C)c1 306194627 345084043 /nfs/dbraw/zinc/08/40/43/345084043.db2.gz MPIIZODPHIILRV-GXSJLCMTSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1c[nH+]cc(N[C@H]2CC[C@@H]2C)c1 306194630 345084103 /nfs/dbraw/zinc/08/41/03/345084103.db2.gz MPIIZODPHIILRV-ONGXEEELSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1ccc(NC2CC(C)(C)C2)c[nH+]1 306216387 345107644 /nfs/dbraw/zinc/10/76/44/345107644.db2.gz IWWJTAAFPJELJO-UHFFFAOYSA-N 1 2 190.290 2.991 20 0 AFADLO CC[C@]1(C)CCC[N@H+](CC(F)F)C1 306217569 345109373 /nfs/dbraw/zinc/10/93/73/345109373.db2.gz DKRVQEWUBHFXSS-SNVBAGLBSA-N 1 2 191.265 2.764 20 0 AFADLO CC[C@]1(C)CCC[N@@H+](CC(F)F)C1 306217569 345109376 /nfs/dbraw/zinc/10/93/76/345109376.db2.gz DKRVQEWUBHFXSS-SNVBAGLBSA-N 1 2 191.265 2.764 20 0 AFADLO CC[C@@]1(C)CCC[N@H+](CC(F)F)C1 306217568 345109472 /nfs/dbraw/zinc/10/94/72/345109472.db2.gz DKRVQEWUBHFXSS-JTQLQIEISA-N 1 2 191.265 2.764 20 0 AFADLO CC[C@@]1(C)CCC[N@@H+](CC(F)F)C1 306217568 345109475 /nfs/dbraw/zinc/10/94/75/345109475.db2.gz DKRVQEWUBHFXSS-JTQLQIEISA-N 1 2 191.265 2.764 20 0 AFADLO CCC(CC)Nc1cc[nH+]cc1F 306243923 345135907 /nfs/dbraw/zinc/13/59/07/345135907.db2.gz TZNDHRJRWKTKSM-UHFFFAOYSA-N 1 2 182.242 2.821 20 0 AFADLO CCC1(C)CC[NH+](CC(F)F)CC1 306270255 345158468 /nfs/dbraw/zinc/15/84/68/345158468.db2.gz NYKVYCHBSUGICO-UHFFFAOYSA-N 1 2 191.265 2.764 20 0 AFADLO C[C@@H]1C[N@H+](CC(F)F)CC(C)(C)C1 306310610 345190204 /nfs/dbraw/zinc/19/02/04/345190204.db2.gz MDPWBYHEJBYJDN-QMMMGPOBSA-N 1 2 191.265 2.620 20 0 AFADLO C[C@@H]1C[N@@H+](CC(F)F)CC(C)(C)C1 306310610 345190205 /nfs/dbraw/zinc/19/02/05/345190205.db2.gz MDPWBYHEJBYJDN-QMMMGPOBSA-N 1 2 191.265 2.620 20 0 AFADLO C[C@H]1C[N@H+](CC(F)F)CC(C)(C)C1 306310609 345190276 /nfs/dbraw/zinc/19/02/76/345190276.db2.gz MDPWBYHEJBYJDN-MRVPVSSYSA-N 1 2 191.265 2.620 20 0 AFADLO C[C@H]1C[N@@H+](CC(F)F)CC(C)(C)C1 306310609 345190277 /nfs/dbraw/zinc/19/02/77/345190277.db2.gz MDPWBYHEJBYJDN-MRVPVSSYSA-N 1 2 191.265 2.620 20 0 AFADLO Cc1c[nH+]cc(NCC2(C)CC2)c1 306315304 345193576 /nfs/dbraw/zinc/19/35/76/345193576.db2.gz QIXVUXSTJSGFJX-UHFFFAOYSA-N 1 2 176.263 2.602 20 0 AFADLO Fc1c[nH+]ccc1NC1CCCC1 306358637 345229462 /nfs/dbraw/zinc/22/94/62/345229462.db2.gz BDPGWRLKYMXZOL-UHFFFAOYSA-N 1 2 180.226 2.575 20 0 AFADLO CC[C@H](C)Nc1cc[nH+]c(C(C)C)n1 306432806 345292139 /nfs/dbraw/zinc/29/21/39/345292139.db2.gz USPTZAXIXSRQKR-VIFPVBQESA-N 1 2 193.294 2.810 20 0 AFADLO CC[C@@H](C)Nc1cc[nH+]c(C(C)C)n1 306432805 345292249 /nfs/dbraw/zinc/29/22/49/345292249.db2.gz USPTZAXIXSRQKR-SECBINFHSA-N 1 2 193.294 2.810 20 0 AFADLO Cc1ccc(NCC2(C)CC2)c[nH+]1 306489413 345360739 /nfs/dbraw/zinc/36/07/39/345360739.db2.gz LXQRUEFZKAQHQS-UHFFFAOYSA-N 1 2 176.263 2.602 20 0 AFADLO CN(CC(C)(C)C)c1cccc[nH+]1 306507356 345380398 /nfs/dbraw/zinc/38/03/98/345380398.db2.gz XTLCYVGTIQPHCZ-UHFFFAOYSA-N 1 2 178.279 2.564 20 0 AFADLO Cc1[nH+]cccc1NC1CC(C)(C)C1 306543856 345418020 /nfs/dbraw/zinc/41/80/20/345418020.db2.gz SYCJNCXTMSUTOP-UHFFFAOYSA-N 1 2 190.290 2.991 20 0 AFADLO COc1ccc([NH2+]CC2(C)CC2)cc1 306552491 345428391 /nfs/dbraw/zinc/42/83/91/345428391.db2.gz GKVDSSJSBFJJFP-UHFFFAOYSA-N 1 2 191.274 2.907 20 0 AFADLO C[C@@H]1CC[N@H+](CC(F)F)CC1(C)C 306567749 345444198 /nfs/dbraw/zinc/44/41/98/345444198.db2.gz IFJFWLSIBSXVRD-MRVPVSSYSA-N 1 2 191.265 2.620 20 0 AFADLO C[C@@H]1CC[N@@H+](CC(F)F)CC1(C)C 306567749 345444202 /nfs/dbraw/zinc/44/42/02/345444202.db2.gz IFJFWLSIBSXVRD-MRVPVSSYSA-N 1 2 191.265 2.620 20 0 AFADLO C[C@H]1CC[N@H+](CC(F)F)CC1(C)C 306567751 345444280 /nfs/dbraw/zinc/44/42/80/345444280.db2.gz IFJFWLSIBSXVRD-QMMMGPOBSA-N 1 2 191.265 2.620 20 0 AFADLO C[C@H]1CC[N@@H+](CC(F)F)CC1(C)C 306567751 345444281 /nfs/dbraw/zinc/44/42/81/345444281.db2.gz IFJFWLSIBSXVRD-QMMMGPOBSA-N 1 2 191.265 2.620 20 0 AFADLO CC(C)(C)CNc1cc[nH+]cc1F 306925672 345701613 /nfs/dbraw/zinc/70/16/13/345701613.db2.gz NEMLDFOASVTTPD-UHFFFAOYSA-N 1 2 182.242 2.679 20 0 AFADLO CC1(C)CC[C@@H]1Nc1cccc[nH+]1 306941753 345710136 /nfs/dbraw/zinc/71/01/36/345710136.db2.gz RCIVAXKKIDPOIS-VIFPVBQESA-N 1 2 176.263 2.682 20 0 AFADLO CC1(C)CC[C@H]1Nc1cccc[nH+]1 306941752 345710197 /nfs/dbraw/zinc/71/01/97/345710197.db2.gz RCIVAXKKIDPOIS-SECBINFHSA-N 1 2 176.263 2.682 20 0 AFADLO Cc1cc(Cn2cc[nH+]c2)c(C)s1 306958588 345718968 /nfs/dbraw/zinc/71/89/68/345718968.db2.gz VXOWFVCHNVKDLU-UHFFFAOYSA-N 1 2 192.287 2.610 20 0 AFADLO CCCSc1[nH+]cc2ccccn12 307023730 345760563 /nfs/dbraw/zinc/76/05/63/345760563.db2.gz VRCYVDWUEBNVAY-UHFFFAOYSA-N 1 2 192.287 2.836 20 0 AFADLO C[C@H]([NH2+]C1CCCCC1)C(F)(F)F 307447362 346046060 /nfs/dbraw/zinc/04/60/60/346046060.db2.gz PWYWHNMFCGQLJG-ZETCQYMHSA-N 1 2 195.228 2.860 20 0 AFADLO Cc1ccc(N[C@@H]2CC[C@H]2C)c[nH+]1 307484150 346068211 /nfs/dbraw/zinc/06/82/11/346068211.db2.gz AXRAAZVIKRTNRK-LDYMZIIASA-N 1 2 176.263 2.600 20 0 AFADLO Cc1ccc(N[C@H]2CC[C@H]2C)c[nH+]1 307484146 346068279 /nfs/dbraw/zinc/06/82/79/346068279.db2.gz AXRAAZVIKRTNRK-KCJUWKMLSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1ccc(N[C@@H]2CC[C@@H]2C)c[nH+]1 307484145 346068376 /nfs/dbraw/zinc/06/83/76/346068376.db2.gz AXRAAZVIKRTNRK-GZMMTYOYSA-N 1 2 176.263 2.600 20 0 AFADLO Cc1cc[nH+]c(NCC2CC2)c1Cl 307712846 346198343 /nfs/dbraw/zinc/19/83/43/346198343.db2.gz YLPGEZAEBXBSJC-UHFFFAOYSA-N 1 2 196.681 2.865 20 0 AFADLO CC(C)[C@@H](C)SCc1c[nH+]cn1C 308142060 346260008 /nfs/dbraw/zinc/26/00/08/346260008.db2.gz JHZJEIXLUPAHAS-SECBINFHSA-N 1 2 198.335 2.698 20 0 AFADLO CC(C)[C@H](C)SCc1c[nH+]cn1C 308142062 346259919 /nfs/dbraw/zinc/25/99/19/346259919.db2.gz JHZJEIXLUPAHAS-VIFPVBQESA-N 1 2 198.335 2.698 20 0 AFADLO CC(C)CC[N@H+](CC(F)F)C1CC1 308144994 346260871 /nfs/dbraw/zinc/26/08/71/346260871.db2.gz LGYJZQIWRMIOGQ-UHFFFAOYSA-N 1 2 191.265 2.762 20 0 AFADLO CC(C)CC[N@@H+](CC(F)F)C1CC1 308144994 346260875 /nfs/dbraw/zinc/26/08/75/346260875.db2.gz LGYJZQIWRMIOGQ-UHFFFAOYSA-N 1 2 191.265 2.762 20 0 AFADLO CC(C)(C)CSCCn1cc[nH+]c1 308170830 346266074 /nfs/dbraw/zinc/26/60/74/346266074.db2.gz ZMDNHZKONGKERX-UHFFFAOYSA-N 1 2 198.335 2.662 20 0 AFADLO C[N@H+](CCC(C)(C)C)CC(F)F 308175133 346266589 /nfs/dbraw/zinc/26/65/89/346266589.db2.gz YXZROJZDVRKVGP-UHFFFAOYSA-N 1 2 179.254 2.620 20 0 AFADLO C[N@@H+](CCC(C)(C)C)CC(F)F 308175133 346266590 /nfs/dbraw/zinc/26/65/90/346266590.db2.gz YXZROJZDVRKVGP-UHFFFAOYSA-N 1 2 179.254 2.620 20 0 AFADLO Cn1c[nH+]cc1CSCC(C)(C)C 308197577 346268443 /nfs/dbraw/zinc/26/84/43/346268443.db2.gz UNCDHTFTURMPRB-UHFFFAOYSA-N 1 2 198.335 2.699 20 0 AFADLO CCCCC[N@H+](CC(F)F)C1CC1 308247566 346275394 /nfs/dbraw/zinc/27/53/94/346275394.db2.gz XUGSRVMAXGWSCP-UHFFFAOYSA-N 1 2 191.265 2.906 20 0 AFADLO CCCCC[N@@H+](CC(F)F)C1CC1 308247566 346275396 /nfs/dbraw/zinc/27/53/96/346275396.db2.gz XUGSRVMAXGWSCP-UHFFFAOYSA-N 1 2 191.265 2.906 20 0 AFADLO CC[C@@H](C)CSCc1[nH+]ccn1C 308292379 346283240 /nfs/dbraw/zinc/28/32/40/346283240.db2.gz HYUOBZNIOWBNAO-SECBINFHSA-N 1 2 198.335 2.699 20 0 AFADLO CC[C@H](C)CSCc1[nH+]ccn1C 308292380 346283711 /nfs/dbraw/zinc/28/37/11/346283711.db2.gz HYUOBZNIOWBNAO-VIFPVBQESA-N 1 2 198.335 2.699 20 0 AFADLO CC[C@@H](C)CSCc1c[nH+]cn1C 308322670 346288947 /nfs/dbraw/zinc/28/89/47/346288947.db2.gz ZRIIVDBIQLJCKC-SECBINFHSA-N 1 2 198.335 2.699 20 0 AFADLO CCC[C@H](C)N(C)c1cccc[nH+]1 308321859 346289088 /nfs/dbraw/zinc/28/90/88/346289088.db2.gz ZFAJDNOGHWGXBQ-JTQLQIEISA-N 1 2 178.279 2.706 20 0 AFADLO CCC[C@@H](C)N(C)c1cccc[nH+]1 308321960 346289258 /nfs/dbraw/zinc/28/92/58/346289258.db2.gz ZFAJDNOGHWGXBQ-SNVBAGLBSA-N 1 2 178.279 2.706 20 0 AFADLO CC[C@H](C)CSCc1c[nH+]cn1C 308322671 346289362 /nfs/dbraw/zinc/28/93/62/346289362.db2.gz ZRIIVDBIQLJCKC-VIFPVBQESA-N 1 2 198.335 2.699 20 0 AFADLO CC(C)=CCSCc1[nH+]ccn1C 308348000 346291614 /nfs/dbraw/zinc/29/16/14/346291614.db2.gz WQFUIRNTKIHTPW-UHFFFAOYSA-N 1 2 196.319 2.620 20 0 AFADLO CC(C)=CC[N@@H+](C)Cc1cscn1 308386934 346296137 /nfs/dbraw/zinc/29/61/37/346296137.db2.gz XMSLTRLFJVLCQI-UHFFFAOYSA-N 1 2 196.319 2.541 20 0 AFADLO CC(C)=CC[N@H+](C)Cc1cscn1 308386934 346296139 /nfs/dbraw/zinc/29/61/39/346296139.db2.gz XMSLTRLFJVLCQI-UHFFFAOYSA-N 1 2 196.319 2.541 20 0 AFADLO CCSCc1cc(OC)cc(C)[nH+]1 308398822 346298308 /nfs/dbraw/zinc/29/83/08/346298308.db2.gz GBLLTJVSWMQYLF-UHFFFAOYSA-N 1 2 197.303 2.652 20 0 AFADLO C[N@H+](CCC1CCCC1)CC(F)F 308454422 346304789 /nfs/dbraw/zinc/30/47/89/346304789.db2.gz FNBIKHCDWYGOJV-UHFFFAOYSA-N 1 2 191.265 2.764 20 0 AFADLO C[N@@H+](CCC1CCCC1)CC(F)F 308454422 346304790 /nfs/dbraw/zinc/30/47/90/346304790.db2.gz FNBIKHCDWYGOJV-UHFFFAOYSA-N 1 2 191.265 2.764 20 0 AFADLO C[N@H+](CC(F)F)CC1CCCCC1 308464946 346305115 /nfs/dbraw/zinc/30/51/15/346305115.db2.gz ITFGOEDIROOIFL-UHFFFAOYSA-N 1 2 191.265 2.764 20 0 AFADLO C[N@@H+](CC(F)F)CC1CCCCC1 308464946 346305119 /nfs/dbraw/zinc/30/51/19/346305119.db2.gz ITFGOEDIROOIFL-UHFFFAOYSA-N 1 2 191.265 2.764 20 0 AFADLO CC(C)([NH2+]CC(F)F)c1ccccc1 308516496 346310777 /nfs/dbraw/zinc/31/07/77/346310777.db2.gz FLTALNMWYLPGJV-UHFFFAOYSA-N 1 2 199.244 2.776 20 0 AFADLO Cc1ccc(C[N@@H+]2CCC=C(F)C2)o1 335249666 346384917 /nfs/dbraw/zinc/38/49/17/346384917.db2.gz SEBMXEOTSKLARB-UHFFFAOYSA-N 1 2 195.237 2.647 20 0 AFADLO Cc1ccc(C[N@H+]2CCC=C(F)C2)o1 335249666 346384918 /nfs/dbraw/zinc/38/49/18/346384918.db2.gz SEBMXEOTSKLARB-UHFFFAOYSA-N 1 2 195.237 2.647 20 0 AFADLO CC(C)[C@@H]1CCCN1c1cccc[nH+]1 336176493 346442064 /nfs/dbraw/zinc/44/20/64/346442064.db2.gz OMFUIKKKZNOIQT-NSHDSACASA-N 1 2 190.290 2.706 20 0 AFADLO CC(C)[C@H]1CCCN1c1cccc[nH+]1 336176492 346442491 /nfs/dbraw/zinc/44/24/91/346442491.db2.gz OMFUIKKKZNOIQT-LLVKDONJSA-N 1 2 190.290 2.706 20 0 AFADLO C[N@H+](Cc1c(F)cccc1F)C1CC1 336377731 346459199 /nfs/dbraw/zinc/45/91/99/346459199.db2.gz KHYHALNCGIPFFV-UHFFFAOYSA-N 1 2 197.228 2.559 20 0 AFADLO C[N@@H+](Cc1c(F)cccc1F)C1CC1 336377731 346459204 /nfs/dbraw/zinc/45/92/04/346459204.db2.gz KHYHALNCGIPFFV-UHFFFAOYSA-N 1 2 197.228 2.559 20 0 AFADLO Cc1ccoc1C[N@@H+]1CCC=C(F)C1 336420988 346461957 /nfs/dbraw/zinc/46/19/57/346461957.db2.gz UNGWILSGMUAOAI-UHFFFAOYSA-N 1 2 195.237 2.647 20 0 AFADLO Cc1ccoc1C[N@H+]1CCC=C(F)C1 336420988 346461961 /nfs/dbraw/zinc/46/19/61/346461961.db2.gz UNGWILSGMUAOAI-UHFFFAOYSA-N 1 2 195.237 2.647 20 0 AFADLO CC(C)C[C@@H](C)[N@H+](C)CC(F)F 379311008 346491950 /nfs/dbraw/zinc/49/19/50/346491950.db2.gz FKEOBNSCPZOLEC-MRVPVSSYSA-N 1 2 179.254 2.618 20 0 AFADLO CC(C)C[C@@H](C)[N@@H+](C)CC(F)F 379311008 346491952 /nfs/dbraw/zinc/49/19/52/346491952.db2.gz FKEOBNSCPZOLEC-MRVPVSSYSA-N 1 2 179.254 2.618 20 0 AFADLO CC(C)C[C@H](C)[N@H+](C)CC(F)F 379311009 346492049 /nfs/dbraw/zinc/49/20/49/346492049.db2.gz FKEOBNSCPZOLEC-QMMMGPOBSA-N 1 2 179.254 2.618 20 0 AFADLO CC(C)C[C@H](C)[N@@H+](C)CC(F)F 379311009 346492052 /nfs/dbraw/zinc/49/20/52/346492052.db2.gz FKEOBNSCPZOLEC-QMMMGPOBSA-N 1 2 179.254 2.618 20 0 AFADLO CCC(C)(C)CCn1cc[nH+]c1 379318586 346494979 /nfs/dbraw/zinc/49/49/79/346494979.db2.gz LWKMPLAJPWMSAO-UHFFFAOYSA-N 1 2 166.268 2.709 20 0 AFADLO CCCC[N@H+](CC(F)F)C1CC1 379327439 346498321 /nfs/dbraw/zinc/49/83/21/346498321.db2.gz KSFXJQHYPRJVEE-UHFFFAOYSA-N 1 2 177.238 2.516 20 0 AFADLO CCCC[N@@H+](CC(F)F)C1CC1 379327439 346498324 /nfs/dbraw/zinc/49/83/24/346498324.db2.gz KSFXJQHYPRJVEE-UHFFFAOYSA-N 1 2 177.238 2.516 20 0 AFADLO FC(F)C[N@H+](CC1CCC1)C1CC1 379362003 346507178 /nfs/dbraw/zinc/50/71/78/346507178.db2.gz GHXGOUVSQZTGQT-UHFFFAOYSA-N 1 2 189.249 2.516 20 0 AFADLO FC(F)C[N@@H+](CC1CCC1)C1CC1 379362003 346507181 /nfs/dbraw/zinc/50/71/81/346507181.db2.gz GHXGOUVSQZTGQT-UHFFFAOYSA-N 1 2 189.249 2.516 20 0 AFADLO CCCCCSCc1[nH+]ccn1C 379392154 346513950 /nfs/dbraw/zinc/51/39/50/346513950.db2.gz RFDXZZLMSYASAE-UHFFFAOYSA-N 1 2 198.335 2.844 20 0 AFADLO CCC(CC)SCc1[nH+]ccn1C 379393231 346514204 /nfs/dbraw/zinc/51/42/04/346514204.db2.gz UFEZJGQODGNMPH-UHFFFAOYSA-N 1 2 198.335 2.842 20 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196.319 2.635 20 0 AFADLO Cn1cc[nH+]c1CSCC(C)(C)C 388257264 346548676 /nfs/dbraw/zinc/54/86/76/346548676.db2.gz AEXPFXXPUVZCNG-UHFFFAOYSA-N 1 2 198.335 2.699 20 0 AFADLO CC(C)[C@@H](C)SCc1[nH+]ccn1C 388681991 346563566 /nfs/dbraw/zinc/56/35/66/346563566.db2.gz IXBLEMCWRDDYOK-SECBINFHSA-N 1 2 198.335 2.698 20 0 AFADLO CC(C)[C@H](C)SCc1[nH+]ccn1C 388681992 346563615 /nfs/dbraw/zinc/56/36/15/346563615.db2.gz IXBLEMCWRDDYOK-VIFPVBQESA-N 1 2 198.335 2.698 20 0 AFADLO CCC(CC)SCc1c[nH+]cn1C 388695284 346563984 /nfs/dbraw/zinc/56/39/84/346563984.db2.gz LZADCRDSEKDLPQ-UHFFFAOYSA-N 1 2 198.335 2.842 20 0 AFADLO CC(C)CSCCCn1cc[nH+]c1 388732128 346565453 /nfs/dbraw/zinc/56/54/53/346565453.db2.gz VQGSJKVTYVLLPK-UHFFFAOYSA-N 1 2 198.335 2.662 20 0 AFADLO FC(F)C[NH2+]C1(c2ccccc2)CC1 389292114 346571489 /nfs/dbraw/zinc/57/14/89/346571489.db2.gz IKYOCDFNZJIJGG-UHFFFAOYSA-N 1 2 197.228 2.530 20 0 AFADLO CCCSCc1c[nH+]ccc1OC 393556212 346579105 /nfs/dbraw/zinc/57/91/05/346579105.db2.gz 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/nfs/dbraw/zinc/79/17/32/346791732.db2.gz SRJCLQHFMSUCPC-UHFFFAOYSA-N 1 2 196.319 2.559 20 0 AFADLO C[C@H](c1ccccc1)[N@@H+](C)CC(F)F 592442499 346831224 /nfs/dbraw/zinc/83/12/24/346831224.db2.gz SMJPJPBUPFQFIM-SECBINFHSA-N 1 2 199.244 2.945 20 0 AFADLO C[C@H](c1ccccc1)[N@H+](C)CC(F)F 592442499 346831221 /nfs/dbraw/zinc/83/12/21/346831221.db2.gz SMJPJPBUPFQFIM-SECBINFHSA-N 1 2 199.244 2.945 20 0 AFADLO C[C@@H](c1ccccc1)[N@H+](C)CC(F)F 592442509 346831490 /nfs/dbraw/zinc/83/14/90/346831490.db2.gz SMJPJPBUPFQFIM-VIFPVBQESA-N 1 2 199.244 2.945 20 0 AFADLO C[C@@H](c1ccccc1)[N@@H+](C)CC(F)F 592442509 346831493 /nfs/dbraw/zinc/83/14/93/346831493.db2.gz SMJPJPBUPFQFIM-VIFPVBQESA-N 1 2 199.244 2.945 20 0 AFADLO CC1(C)CCCN(c2cccc[nH+]2)C1 602859582 346946521 /nfs/dbraw/zinc/94/65/21/346946521.db2.gz AOCFOJLREZXXIF-UHFFFAOYSA-N 1 2 190.290 2.708 20 0 AFADLO CC[C@@H](C)CSCc1cn(C)c[nH+]1 603332028 346953811 /nfs/dbraw/zinc/95/38/11/346953811.db2.gz WUYYBPRATHBEIV-SECBINFHSA-N 1 2 198.335 2.699 20 0 AFADLO Cn1c[nH+]c(CSC2CCCC2)c1 603299465 346952834 /nfs/dbraw/zinc/95/28/34/346952834.db2.gz HSZVYBXBDKOZDR-UHFFFAOYSA-N 1 2 196.319 2.596 20 0 AFADLO CC(C)=CCSCc1cn(C)c[nH+]1 603331209 346953655 /nfs/dbraw/zinc/95/36/55/346953655.db2.gz UVHAJVSEWHRXHD-UHFFFAOYSA-N 1 2 196.319 2.620 20 0 AFADLO CCC(CC)SCc1cn(C)c[nH+]1 603315995 346953766 /nfs/dbraw/zinc/95/37/66/346953766.db2.gz BEJDYRMAYZAYMD-UHFFFAOYSA-N 1 2 198.335 2.842 20 0 AFADLO CC[C@H](C)CSCc1cn(C)c[nH+]1 603332029 346953794 /nfs/dbraw/zinc/95/37/94/346953794.db2.gz WUYYBPRATHBEIV-VIFPVBQESA-N 1 2 198.335 2.699 20 0 AFADLO CCCCCSCc1cn(C)c[nH+]1 603322602 346953820 /nfs/dbraw/zinc/95/38/20/346953820.db2.gz JUVHCESDBUVJOO-UHFFFAOYSA-N 1 2 198.335 2.844 20 0 AFADLO CC(C)[C@H](C)SCc1cn(C)c[nH+]1 603318385 346953843 /nfs/dbraw/zinc/95/38/43/346953843.db2.gz HQEYRLDFGIUANH-VIFPVBQESA-N 1 2 198.335 2.698 20 0 AFADLO CC(C)[C@@H](C)SCc1cn(C)c[nH+]1 603318383 346953876 /nfs/dbraw/zinc/95/38/76/346953876.db2.gz HQEYRLDFGIUANH-SECBINFHSA-N 1 2 198.335 2.698 20 0 AFADLO Cn1c[nH+]c(CSCC(C)(C)C)c1 603327199 346953915 /nfs/dbraw/zinc/95/39/15/346953915.db2.gz BDBNDXHXXDMEBS-UHFFFAOYSA-N 1 2 198.335 2.699 20 0 AFADLO CC[N@@H+](Cc1ccccc1)CC(F)F 603413303 346955988 /nfs/dbraw/zinc/95/59/88/346955988.db2.gz LQNHEKXIOKQSGW-UHFFFAOYSA-N 1 2 199.244 2.774 20 0 AFADLO CC[N@H+](Cc1ccccc1)CC(F)F 603413303 346955990 /nfs/dbraw/zinc/95/59/90/346955990.db2.gz LQNHEKXIOKQSGW-UHFFFAOYSA-N 1 2 199.244 2.774 20 0 AFADLO FC(F)C[N@H+](CCC1CC1)C1CC1 608496090 347005521 /nfs/dbraw/zinc/00/55/21/347005521.db2.gz LNEWYNVZCOUOFQ-UHFFFAOYSA-N 1 2 189.249 2.516 20 0 AFADLO FC(F)C[N@@H+](CCC1CC1)C1CC1 608496090 347005523 /nfs/dbraw/zinc/00/55/23/347005523.db2.gz LNEWYNVZCOUOFQ-UHFFFAOYSA-N 1 2 189.249 2.516 20 0 AFADLO C[C@@H]1CCCN(c2cccc[nH+]2)CC1 621051484 347222666 /nfs/dbraw/zinc/22/26/66/347222666.db2.gz NAOHIRGOSWSMLK-LLVKDONJSA-N 1 2 190.290 2.708 20 0 AFADLO C[C@H]1CCCN(c2cccc[nH+]2)CC1 621051500 347222897 /nfs/dbraw/zinc/22/28/97/347222897.db2.gz NAOHIRGOSWSMLK-NSHDSACASA-N 1 2 190.290 2.708 20 0 AFADLO CN(CC1CCCC1)c1cccc[nH+]1 621623310 347229259 /nfs/dbraw/zinc/22/92/59/347229259.db2.gz KLFOEKCKQXJMLB-UHFFFAOYSA-N 1 2 190.290 2.708 20 0 AFADLO C[C@]12CCCC[C@H]1C[N@@H+]2CC(F)F 626103562 347297598 /nfs/dbraw/zinc/29/75/98/347297598.db2.gz GBIFRUMYKSGGQW-WPRPVWTQSA-N 1 2 189.249 2.516 20 0 AFADLO C[C@]12CCCC[C@H]1C[N@H+]2CC(F)F 626103562 347297603 /nfs/dbraw/zinc/29/76/03/347297603.db2.gz GBIFRUMYKSGGQW-WPRPVWTQSA-N 1 2 189.249 2.516 20 0 AFADLO C[NH2+]c1ccc(NCC2CC2)cc1 629389931 347341972 /nfs/dbraw/zinc/34/19/72/347341972.db2.gz XKFSBMOEUCAISG-UHFFFAOYSA-N 1 2 176.263 2.550 20 0 AFADLO C[NH2+]c1ccc(NC[C@H]2C[C@H]2C)cc1 629655525 347354859 /nfs/dbraw/zinc/35/48/59/347354859.db2.gz YRPBUDQMQGORMS-NXEZZACHSA-N 1 2 190.290 2.796 20 0 AFADLO C[NH2+]c1ccc(NCC2(C)CC2)cc1 629653233 347354953 /nfs/dbraw/zinc/35/49/53/347354953.db2.gz DIZAVPIATWOIAO-UHFFFAOYSA-N 1 2 190.290 2.940 20 0 AFADLO C[NH2+]c1ccc(NC[C@@H]2C[C@H]2C)cc1 629655532 347354959 /nfs/dbraw/zinc/35/49/59/347354959.db2.gz YRPBUDQMQGORMS-ZJUUUORDSA-N 1 2 190.290 2.796 20 0 AFADLO C[NH2+]c1ccc(NC[C@H]2C[C@@H]2C)cc1 629655531 347354984 /nfs/dbraw/zinc/35/49/84/347354984.db2.gz YRPBUDQMQGORMS-VHSXEESVSA-N 1 2 190.290 2.796 20 0 AFADLO C[NH2+]c1ccc(NC[C@@H]2C[C@@H]2C)cc1 629655530 347355077 /nfs/dbraw/zinc/35/50/77/347355077.db2.gz YRPBUDQMQGORMS-UWVGGRQHSA-N 1 2 190.290 2.796 20 0 AFADLO Cc1[nH]cc(-c2cccc3c2CCC3)[nH+]1 629734930 347357767 /nfs/dbraw/zinc/35/77/67/347357767.db2.gz AZKOKWHQYXAKIM-UHFFFAOYSA-N 1 2 198.269 2.874 20 0 AFADLO Cc1ccc(-c2c[nH+]c(C)n2C)s1 630054378 347359168 /nfs/dbraw/zinc/35/91/68/347359168.db2.gz QICJWXBZKKOVCD-UHFFFAOYSA-N 1 2 192.287 2.765 20 0 AFADLO Cc1ccc(C)c(-c2c[nH+]cn2C)c1 630052508 347359264 /nfs/dbraw/zinc/35/92/64/347359264.db2.gz VYUAITHQMJQOIH-UHFFFAOYSA-N 1 2 186.258 2.704 20 0 AFADLO Cc1ccsc1-c1c[nH+]c(C)n1C 630051275 347359341 /nfs/dbraw/zinc/35/93/41/347359341.db2.gz KUPCLEDJDLTUMW-UHFFFAOYSA-N 1 2 192.287 2.765 20 0 AFADLO CCCCc1cc(NC(C)C)nc[nH+]1 631030543 347375278 /nfs/dbraw/zinc/37/52/78/347375278.db2.gz UWZHUAKICIUPCA-UHFFFAOYSA-N 1 2 193.294 2.640 20 0 AFADLO CC1(C)C[NH+](Cc2ccc(Cl)o2)C1 639406710 347516785 /nfs/dbraw/zinc/51/67/85/347516785.db2.gz STJPLQFHGINAKF-UHFFFAOYSA-N 1 2 199.681 2.775 20 0 AFADLO C[C@@H]1CCCCN1c1cc[nH+]cc1F 641253985 347569421 /nfs/dbraw/zinc/56/94/21/347569421.db2.gz QHUOTIOXDOJFKL-SECBINFHSA-N 1 2 194.253 2.600 20 0 AFADLO C[C@H]1CCCCN1c1cc[nH+]cc1F 641253987 347569439 /nfs/dbraw/zinc/56/94/39/347569439.db2.gz QHUOTIOXDOJFKL-VIFPVBQESA-N 1 2 194.253 2.600 20 0 AFADLO CC(C)[C@@H](C)N(C)c1cc[nH+]cc1F 641309082 347569828 /nfs/dbraw/zinc/56/98/28/347569828.db2.gz DTFAFYJHZBVTHD-SECBINFHSA-N 1 2 196.269 2.701 20 0 AFADLO CC(C)[C@H](C)N(C)c1cc[nH+]cc1F 641309083 347569977 /nfs/dbraw/zinc/56/99/77/347569977.db2.gz DTFAFYJHZBVTHD-VIFPVBQESA-N 1 2 196.269 2.701 20 0 AFADLO CCC[C@@H](C)N(C)c1cc[nH+]cc1F 641290485 347570017 /nfs/dbraw/zinc/57/00/17/347570017.db2.gz QPVSKBVTQVQCGK-SECBINFHSA-N 1 2 196.269 2.846 20 0 AFADLO CCC[C@H](C)N(C)c1cc[nH+]cc1F 641290487 347570195 /nfs/dbraw/zinc/57/01/95/347570195.db2.gz QPVSKBVTQVQCGK-VIFPVBQESA-N 1 2 196.269 2.846 20 0 AFADLO CN(CC(C)(C)C)c1cc[nH+]cc1F 641335057 347571009 /nfs/dbraw/zinc/57/10/09/347571009.db2.gz OJFZWQKDYMRIGM-UHFFFAOYSA-N 1 2 196.269 2.703 20 0 AFADLO C[C@@H]1CC[C@@H](C)N1c1cc[nH+]cc1F 641434141 347572188 /nfs/dbraw/zinc/57/21/88/347572188.db2.gz RAATXJAFTHWMLI-RKDXNWHRSA-N 1 2 194.253 2.598 20 0 AFADLO C[C@H]1CC[C@H](C)N1c1cc[nH+]cc1F 641434139 347572298 /nfs/dbraw/zinc/57/22/98/347572298.db2.gz RAATXJAFTHWMLI-IUCAKERBSA-N 1 2 194.253 2.598 20 0 AFADLO CCCN(c1cc[nH+]cc1F)C1CC1 641477406 347573815 /nfs/dbraw/zinc/57/38/15/347573815.db2.gz AWKZPYSSNOVTEC-UHFFFAOYSA-N 1 2 194.253 2.600 20 0 AFADLO C[C@H]1C[C@@H](C)CN(c2cccc[nH+]2)C1 641936116 347585949 /nfs/dbraw/zinc/58/59/49/347585949.db2.gz DBZRSAQPVRWBQL-PHIMTYICSA-N 1 2 190.290 2.564 20 0 AFADLO C[C@H]1C[C@H](C)CN(c2cccc[nH+]2)C1 641936117 347586278 /nfs/dbraw/zinc/58/62/78/347586278.db2.gz DBZRSAQPVRWBQL-QWRGUYRKSA-N 1 2 190.290 2.564 20 0 AFADLO C[C@@H]1C[C@@H](C)CN(c2cccc[nH+]2)C1 641936115 347586350 /nfs/dbraw/zinc/58/63/50/347586350.db2.gz DBZRSAQPVRWBQL-GHMZBOCLSA-N 1 2 190.290 2.564 20 0 AFADLO C[C@@H]1CN(c2cccc[nH+]2)[C@H](C)[C@@H]1C 642318067 347593152 /nfs/dbraw/zinc/59/31/52/347593152.db2.gz PVOQCJXBNLAONY-GMTAPVOTSA-N 1 2 190.290 2.562 20 0 AFADLO C[C@@H]1CN(c2cccc[nH+]2)[C@@H](C)[C@@H]1C 642318068 347593234 /nfs/dbraw/zinc/59/32/34/347593234.db2.gz PVOQCJXBNLAONY-MXWKQRLJSA-N 1 2 190.290 2.562 20 0 AFADLO C[C@@H]1CN(c2cccc[nH+]2)[C@@H](C)[C@H]1C 642318070 347593301 /nfs/dbraw/zinc/59/33/01/347593301.db2.gz PVOQCJXBNLAONY-VWYCJHECSA-N 1 2 190.290 2.562 20 0 AFADLO C[C@@H]1CN(c2cccc[nH+]2)[C@H](C)[C@H]1C 642318069 347593400 /nfs/dbraw/zinc/59/34/00/347593400.db2.gz PVOQCJXBNLAONY-OUAUKWLOSA-N 1 2 190.290 2.562 20 0 AFADLO c1ccc(NCC2CCCC2)[nH+]c1 8699340 351357451 /nfs/dbraw/zinc/35/74/51/351357451.db2.gz ZABSNKOTYDPECQ-UHFFFAOYSA-N 1 2 176.263 2.684 20 0 AFADLO C[C@@H]1CCC[C@@H]([NH2+]CC(F)(F)F)C1 19503738 351391577 /nfs/dbraw/zinc/39/15/77/351391577.db2.gz WMQFOSRMKYAWJS-HTQZYQBOSA-N 1 2 195.228 2.717 20 0 AFADLO C[C@@H]1CCC[C@H]([NH2+]CC(F)(F)F)C1 19503742 351391812 /nfs/dbraw/zinc/39/18/12/351391812.db2.gz WMQFOSRMKYAWJS-SFYZADRCSA-N 1 2 195.228 2.717 20 0 AFADLO CC(C)CCNc1cccc[nH+]1 19990260 351399133 /nfs/dbraw/zinc/39/91/33/351399133.db2.gz MXKKUORUIPIRIA-UHFFFAOYSA-N 1 2 164.252 2.540 20 0 AFADLO CC[C@@H](C)[C@H](C)[NH2+]CC(F)(F)F 20084466 351400005 /nfs/dbraw/zinc/40/00/05/351400005.db2.gz PQBGTTOBYWOKJH-RQJHMYQMSA-N 1 2 183.217 2.573 20 0 AFADLO C[C@@H]1CCCc2ccc[nH+]c21 20973198 351407741 /nfs/dbraw/zinc/40/77/41/351407741.db2.gz JNTHBIUSFJMMIA-MRVPVSSYSA-N 1 2 147.221 2.521 20 0 AFADLO c1ccc(-c2cn3c([nH+]2)CCCC3)cc1 27526864 351420865 /nfs/dbraw/zinc/42/08/65/351420865.db2.gz NBGNOWWMPCFNQR-UHFFFAOYSA-N 1 2 198.269 2.886 20 0 AFADLO c1ccc(NCc2ccsc2)[nH+]c1 33605199 351431384 /nfs/dbraw/zinc/43/13/84/351431384.db2.gz FFWIYCMLEXESOW-UHFFFAOYSA-N 1 2 190.271 2.755 20 0 AFADLO CC(C)CNc1ccc([NH+](C)C)cc1 36335263 351456596 /nfs/dbraw/zinc/45/65/96/351456596.db2.gz BTACLLGCKIBVOS-UHFFFAOYSA-N 1 2 192.306 2.821 20 0 AFADLO CC(C)C[NH2+]c1ccc2c(c1)CCO2 37103686 351462183 /nfs/dbraw/zinc/46/21/83/351462183.db2.gz NUEXHRZJGYRZQE-UHFFFAOYSA-N 1 2 191.274 2.689 20 0 AFADLO Oc1ccc(Oc2cc[nH+]cc2)cc1 37674449 351471145 /nfs/dbraw/zinc/47/11/45/351471145.db2.gz JPVVRFKXDFIJLM-UHFFFAOYSA-N 1 2 187.198 2.580 20 0 in-vitro AFADLO c1ccc(NC(C2CC2)C2CC2)[nH+]c1 42237817 351520142 /nfs/dbraw/zinc/52/01/42/351520142.db2.gz QXIONDXUDQCXSW-UHFFFAOYSA-N 1 2 188.274 2.682 20 0 AFADLO CC[C@@H](C)[C@@H](C)Nc1cc(C)[nH+]cn1 42556904 351524205 /nfs/dbraw/zinc/52/42/05/351524205.db2.gz WCSLBDVAKWLNOJ-PSASIEDQSA-N 1 2 193.294 2.632 20 0 AFADLO CC[C@@H](C)[C@H](C)Nc1cc(C)[nH+]cn1 42556910 351524431 /nfs/dbraw/zinc/52/44/31/351524431.db2.gz WCSLBDVAKWLNOJ-SCZZXKLOSA-N 1 2 193.294 2.632 20 0 AFADLO c1ccc(-c2[nH]c3c([nH+]2)CCCC3)cc1 49811899 351549851 /nfs/dbraw/zinc/54/98/51/351549851.db2.gz BACJJTXQMLXPKM-UHFFFAOYSA-N 1 2 198.269 2.956 20 0 AFADLO CC(C)CSCc1ccc[nH+]c1N 52756241 351567539 /nfs/dbraw/zinc/56/75/39/351567539.db2.gz FIINVICMYJVUPY-UHFFFAOYSA-N 1 2 196.319 2.553 20 0 AFADLO CC[C@@H](C)CNc1cccc[nH+]1 54474081 351574009 /nfs/dbraw/zinc/57/40/09/351574009.db2.gz FAOXBHAVQQNBDF-SECBINFHSA-N 1 2 164.252 2.540 20 0 AFADLO CC[C@@H](C)[C@H](C)Nc1cc[nH+]c(C)n1 54936158 351576636 /nfs/dbraw/zinc/57/66/36/351576636.db2.gz KKSVTNVUUOZXPF-BDAKNGLRSA-N 1 2 193.294 2.632 20 0 AFADLO CC[C@@H](C)[C@@H](C)Nc1cc[nH+]c(C)n1 54936155 351576660 /nfs/dbraw/zinc/57/66/60/351576660.db2.gz KKSVTNVUUOZXPF-RKDXNWHRSA-N 1 2 193.294 2.632 20 0 AFADLO c1cn(C2CCCCCC2)c[nH+]1 59193971 351581049 /nfs/dbraw/zinc/58/10/49/351581049.db2.gz YEXVVXDMRKHBKQ-UHFFFAOYSA-N 1 2 164.252 2.778 20 0 AFADLO CC[C@@H](C)CNc1c[nH+]ccc1C 70958268 351608376 /nfs/dbraw/zinc/60/83/76/351608376.db2.gz OTEMBRUSIMRZRF-SECBINFHSA-N 1 2 178.279 2.848 20 0 AFADLO CC[C@@H](C)Nc1c[nH+]ccc1C 70957290 351608472 /nfs/dbraw/zinc/60/84/72/351608472.db2.gz FUVXIEPMMOPPMQ-SECBINFHSA-N 1 2 164.252 2.600 20 0 AFADLO CC[C@@H](C)Nc1ccc(C)[nH+]c1 96033358 351678028 /nfs/dbraw/zinc/67/80/28/351678028.db2.gz OMMCAQBJSPGROQ-MRVPVSSYSA-N 1 2 164.252 2.600 20 0 AFADLO CC[C@@H](C)CNc1ccc(C)[nH+]c1 96033379 351678212 /nfs/dbraw/zinc/67/82/12/351678212.db2.gz JAPRDPIXNGTAMD-SECBINFHSA-N 1 2 178.279 2.848 20 0 AFADLO C[C@@H](c1cccc(F)c1)c1c[nH]c[nH+]1 118038545 351725650 /nfs/dbraw/zinc/72/56/50/351725650.db2.gz GQQHNITWUIPDTG-QMMMGPOBSA-N 1 2 190.221 2.701 20 0 AFADLO CC(C)C1CC[NH+](CC(F)F)CC1 201005447 351781201 /nfs/dbraw/zinc/78/12/01/351781201.db2.gz MUVXJLAAPITTLV-UHFFFAOYSA-N 1 2 191.265 2.620 20 0 AFADLO F[C@@H]1CCCC[C@H]1Nc1cccc[nH+]1 216150686 351787515 /nfs/dbraw/zinc/78/75/15/351787515.db2.gz UXNVKBGQKIBEHN-NXEZZACHSA-N 1 2 194.253 2.774 20 0 AFADLO Cc1[nH]cc(-c2ccc3c(c2)CCC3)[nH+]1 259122417 351869792 /nfs/dbraw/zinc/86/97/92/351869792.db2.gz QCTYNQGNYURRAW-UHFFFAOYSA-N 1 2 198.269 2.874 20 0 AFADLO CCSCc1cn2ccccc2[nH+]1 307658273 352029448 /nfs/dbraw/zinc/02/94/48/352029448.db2.gz CAKVMHWCHYQDNY-UHFFFAOYSA-N 1 2 192.287 2.587 20 0 AFADLO c1cn(CCSC2CCCC2)c[nH+]1 308338687 352049180 /nfs/dbraw/zinc/04/91/80/352049180.db2.gz POOGBQXXFFBZFG-UHFFFAOYSA-N 1 2 196.319 2.559 20 0 AFADLO CCCCN(CC)c1cccc[nH+]1 308427300 352050741 /nfs/dbraw/zinc/05/07/41/352050741.db2.gz RRQNNKHZDMSJLC-UHFFFAOYSA-N 1 2 178.279 2.708 20 0 AFADLO C/C(Cl)=C\C[N@@H+]1CCC=C(F)C1 528431993 352178657 /nfs/dbraw/zinc/17/86/57/352178657.db2.gz OPOMORBCXDPWMQ-XBXARRHUSA-N 1 2 189.661 2.688 20 0 AFADLO C/C(Cl)=C\C[N@H+]1CCC=C(F)C1 528431993 352178662 /nfs/dbraw/zinc/17/86/62/352178662.db2.gz OPOMORBCXDPWMQ-XBXARRHUSA-N 1 2 189.661 2.688 20 0 AFADLO C/C(Cl)=C/C[N@@H+]1CCC=C(F)C1 528432004 352178987 /nfs/dbraw/zinc/17/89/87/352178987.db2.gz OPOMORBCXDPWMQ-YWEYNIOJSA-N 1 2 189.661 2.688 20 0 AFADLO C/C(Cl)=C/C[N@H+]1CCC=C(F)C1 528432004 352178988 /nfs/dbraw/zinc/17/89/88/352178988.db2.gz OPOMORBCXDPWMQ-YWEYNIOJSA-N 1 2 189.661 2.688 20 0 AFADLO CCC[C@H]1C[NH2+]c2ccc(O)cc21 536953812 352191827 /nfs/dbraw/zinc/19/18/27/352191827.db2.gz QAFCYZPUZHYYBW-QMMMGPOBSA-N 1 2 177.247 2.701 20 0 AFADLO CCC1(CC)C[NH2+]c2ccc(O)cc21 536953821 352192026 /nfs/dbraw/zinc/19/20/26/352192026.db2.gz QHAUALVKMKCHDD-UHFFFAOYSA-N 1 2 191.274 2.876 20 0 AFADLO Nc1ccc2c(c1)C1(CCCC1)C[NH2+]2 536953766 352192126 /nfs/dbraw/zinc/19/21/26/352192126.db2.gz PLILTALKMBLOEQ-UHFFFAOYSA-N 1 2 188.274 2.506 20 0 AFADLO CCC1(CC)C[NH2+]c2ccc(N)cc21 536954627 352192753 /nfs/dbraw/zinc/19/27/53/352192753.db2.gz WHQQWAYYOPIFBO-UHFFFAOYSA-N 1 2 190.290 2.752 20 0 AFADLO COc1cc(F)c2c(C)[nH+]ccc2c1 536960900 352195261 /nfs/dbraw/zinc/19/52/61/352195261.db2.gz VQCXFTBEMVIFHC-UHFFFAOYSA-N 1 2 191.205 2.691 20 0 AFADLO C1=C(CNc2cccc[nH+]2)CCC1 575469459 352279304 /nfs/dbraw/zinc/27/93/04/352279304.db2.gz PYOCQIDYZJIKCA-UHFFFAOYSA-N 1 2 174.247 2.604 20 0 AFADLO CC[C@@H](C)[C@@H](C)[NH2+][C@@H](C)C(F)(F)F 643907334 353008759 /nfs/dbraw/zinc/00/87/59/353008759.db2.gz ADZRXOIJAOSUBB-PRJMDXOYSA-N 1 2 197.244 2.961 20 0 AFADLO C[C@H]1CCC[C@H]1[NH2+][C@@H](C)C(F)(F)F 643907034 353008781 /nfs/dbraw/zinc/00/87/81/353008781.db2.gz BLNXLZODYBEVDU-BIIVOSGPSA-N 1 2 195.228 2.715 20 0 AFADLO CC[C@@H](C)[C@H](C)[NH2+][C@@H](C)C(F)(F)F 643907333 353008842 /nfs/dbraw/zinc/00/88/42/353008842.db2.gz ADZRXOIJAOSUBB-CSMHCCOUSA-N 1 2 197.244 2.961 20 0 AFADLO C[C@H]1CCC[C@@H]1[NH2+][C@@H](C)C(F)(F)F 643907035 353009154 /nfs/dbraw/zinc/00/91/54/353009154.db2.gz BLNXLZODYBEVDU-FXQIFTODSA-N 1 2 195.228 2.715 20 0 AFADLO C[C@@H]1CCCC[C@@H]1[NH2+]CC(F)(F)F 19430809 371626415 /nfs/dbraw/zinc/62/64/15/371626415.db2.gz JKZWBYTUVJNJHE-SFYZADRCSA-N 1 2 195.228 2.717 20 0 AFADLO C[C@@H](N(C)c1cccc[nH+]1)C(C)(C)C 603375047 371862456 /nfs/dbraw/zinc/86/24/56/371862456.db2.gz CXZBLDYHTVUIKX-SNVBAGLBSA-N 1 2 192.306 2.952 20 0 AFADLO C[C@H](N(C)c1cccc[nH+]1)C(C)(C)C 603375046 371862548 /nfs/dbraw/zinc/86/25/48/371862548.db2.gz CXZBLDYHTVUIKX-JTQLQIEISA-N 1 2 192.306 2.952 20 0 AFADLO C[C@@H]1CCN(c2cccc[nH+]2)[C@H](C)C1 644881172 371925858 /nfs/dbraw/zinc/92/58/58/371925858.db2.gz NNKDASJZGHVWQM-GHMZBOCLSA-N 1 2 190.290 2.706 20 0 AFADLO CCCCCNc1cccc[nH+]1 20545526 375291614 /nfs/dbraw/zinc/29/16/14/375291614.db2.gz QMMWTDUYMPKMMS-UHFFFAOYSA-N 1 2 164.252 2.684 20 0 AFADLO Clc1ccc(Cn2cc[nH+]c2)s1 59601892 375305645 /nfs/dbraw/zinc/30/56/45/375305645.db2.gz DGIPDDULRWQSAB-UHFFFAOYSA-N 1 2 198.678 2.646 20 0 AFADLO C1=C(COc2cc[nH+]cc2)CCC1 647158617 375623876 /nfs/dbraw/zinc/62/38/76/375623876.db2.gz VSJYJGZZLOEJDL-UHFFFAOYSA-N 1 2 175.231 2.571 20 0 AFADLO CC[C@@H]([NH2+]Cc1ccccc1)C(F)F 648617998 375722994 /nfs/dbraw/zinc/72/29/94/375722994.db2.gz BHMYEGPHVQOFMH-SNVBAGLBSA-N 1 2 199.244 2.820 20 0 AFADLO CC[C@H]([NH2+]Cc1ccccc1)C(F)F 648617997 375723012 /nfs/dbraw/zinc/72/30/12/375723012.db2.gz BHMYEGPHVQOFMH-JTQLQIEISA-N 1 2 199.244 2.820 20 0 AFADLO CCc1cccc(C[NH2+]CC(F)F)c1 651806165 409338945 /nfs/dbraw/zinc/33/89/45/409338945.db2.gz VSJIMWAKGJHKDG-UHFFFAOYSA-N 1 2 199.244 2.604 20 0 AFADLO CC1(C[N@@H+]2CCCC(F)(F)C2)CC1 651896519 409340926 /nfs/dbraw/zinc/34/09/26/409340926.db2.gz VRRRIKCJJWOOTI-UHFFFAOYSA-N 1 2 189.249 2.518 20 0 AFADLO CC1(C[N@H+]2CCCC(F)(F)C2)CC1 651896519 409340928 /nfs/dbraw/zinc/34/09/28/409340928.db2.gz VRRRIKCJJWOOTI-UHFFFAOYSA-N 1 2 189.249 2.518 20 0 AFADLO c1[nH]cc(-c2ccc3c(c2)CCC3)[nH+]1 41202653 409346299 /nfs/dbraw/zinc/34/62/99/409346299.db2.gz DCOXEPYNPQMGBH-UHFFFAOYSA-N 1 2 184.242 2.565 20 0 AFADLO c1[nH]cc(-c2ccc3c(c2)CCCC3)[nH+]1 41209395 409347372 /nfs/dbraw/zinc/34/73/72/409347372.db2.gz DKHBCCPTUSEDBG-UHFFFAOYSA-N 1 2 198.269 2.956 20 0 AFADLO CCC[NH+]1Cc2cc(F)c(F)cc2C1 653833703 409380456 /nfs/dbraw/zinc/38/04/56/409380456.db2.gz RCAFDJKQZBLIHK-UHFFFAOYSA-N 1 2 197.228 2.690 20 0 AFADLO CC(C)[NH+]1Cc2cc(F)c(F)cc2C1 653832284 409380861 /nfs/dbraw/zinc/38/08/61/409380861.db2.gz CRFFIYLOOMUAAK-UHFFFAOYSA-N 1 2 197.228 2.689 20 0 AFADLO CCc1cccc(-c2[nH+]ccn2C)c1 656371688 409426294 /nfs/dbraw/zinc/42/62/94/409426294.db2.gz OTJUANKUJFKNLN-UHFFFAOYSA-N 1 2 186.258 2.650 20 0 AFADLO Cc1cc(C)cc(-c2[nH+]ccn2C)c1 656371714 409426309 /nfs/dbraw/zinc/42/63/09/409426309.db2.gz QIDXFYHCNFQKHE-UHFFFAOYSA-N 1 2 186.258 2.704 20 0 AFADLO Cn1cc[nH+]c1-c1ccc2c(c1)CCC2 656371730 409426403 /nfs/dbraw/zinc/42/64/03/409426403.db2.gz QYJDIZGVDHVPGA-UHFFFAOYSA-N 1 2 198.269 2.576 20 0 AFADLO Cc1ccc(C)c(-c2[nH+]ccn2C)c1 656371645 409426904 /nfs/dbraw/zinc/42/69/04/409426904.db2.gz MEXDBMFGPQILGM-UHFFFAOYSA-N 1 2 186.258 2.704 20 0 AFADLO Cc1cccc(-c2[nH+]ccn2C)c1C 656371555 409427476 /nfs/dbraw/zinc/42/74/76/409427476.db2.gz IBHIEOMYEUIMNB-UHFFFAOYSA-N 1 2 186.258 2.704 20 0 AFADLO Cc1cc(-c2[nH+]ccn2C)c(C)s1 656371660 409427724 /nfs/dbraw/zinc/42/77/24/409427724.db2.gz MXKKTZXLBCSUHT-UHFFFAOYSA-N 1 2 192.287 2.765 20 0 AFADLO CCc1ccccc1-c1[nH+]ccn1C 656371862 409427998 /nfs/dbraw/zinc/42/79/98/409427998.db2.gz ZCTGBOCOYZOIKM-UHFFFAOYSA-N 1 2 186.258 2.650 20 0 AFADLO CN(c1cccc[nH+]1)C1CCCCC1 71711175 409437366 /nfs/dbraw/zinc/43/73/66/409437366.db2.gz AWQLIXKLYCRIPE-UHFFFAOYSA-N 1 2 190.290 2.851 20 0 AFADLO c1c[nH+]c(COCCCC2CCC2)[nH]1 657255346 409462849 /nfs/dbraw/zinc/46/28/49/409462849.db2.gz JYKGPNCKEQFLSJ-UHFFFAOYSA-N 1 2 194.278 2.507 20 0 AFADLO CC[C@H](CC(F)F)Cn1cc[nH+]c1 657256270 409462240 /nfs/dbraw/zinc/46/22/40/409462240.db2.gz XYWKXKGKXMIWCG-MRVPVSSYSA-N 1 2 188.221 2.565 20 0 AFADLO CC[C@@H](CC(F)F)Cn1cc[nH+]c1 657256272 409462352 /nfs/dbraw/zinc/46/23/52/409462352.db2.gz XYWKXKGKXMIWCG-QMMMGPOBSA-N 1 2 188.221 2.565 20 0 AFADLO CC(C)CCN(C)c1cccc[nH+]1 197751290 409508123 /nfs/dbraw/zinc/50/81/23/409508123.db2.gz LQMDEXITHCBBLF-UHFFFAOYSA-N 1 2 178.279 2.564 20 0 AFADLO C[C@@H]1CCC[C@@H]1[NH2+][C@H](C)C(F)(F)F 306319829 409558488 /nfs/dbraw/zinc/55/84/88/409558488.db2.gz BLNXLZODYBEVDU-PRJMDXOYSA-N 1 2 195.228 2.715 20 0 AFADLO C[C@H]([NH2+][C@H]1CCC[C@H]1C)C(F)(F)F 306319802 409558551 /nfs/dbraw/zinc/55/85/51/409558551.db2.gz BLNXLZODYBEVDU-CSMHCCOUSA-N 1 2 195.228 2.715 20 0 AFADLO C[C@H]([NH2+][C@@H]1CCC[C@H]1C)C(F)(F)F 306319814 409558568 /nfs/dbraw/zinc/55/85/68/409558568.db2.gz BLNXLZODYBEVDU-GJMOJQLCSA-N 1 2 195.228 2.715 20 0 AFADLO C[C@@H]1CCC[C@H]1[NH2+][C@H](C)C(F)(F)F 306319797 409558696 /nfs/dbraw/zinc/55/86/96/409558696.db2.gz BLNXLZODYBEVDU-BWZBUEFSSA-N 1 2 195.228 2.715 20 0 AFADLO C[N@H+](CCCC1CCC1)CC(F)F 659878259 409559126 /nfs/dbraw/zinc/55/91/26/409559126.db2.gz KASGIJHSXMMTBE-UHFFFAOYSA-N 1 2 191.265 2.764 20 0 AFADLO C[N@@H+](CCCC1CCC1)CC(F)F 659878259 409559130 /nfs/dbraw/zinc/55/91/30/409559130.db2.gz KASGIJHSXMMTBE-UHFFFAOYSA-N 1 2 191.265 2.764 20 0 AFADLO CC(C)=CCC[N@@H+](C)CC(F)F 659879033 409560828 /nfs/dbraw/zinc/56/08/28/409560828.db2.gz QAEWMVAURYEFQR-UHFFFAOYSA-N 1 2 177.238 2.540 20 0 AFADLO CC(C)=CCC[N@H+](C)CC(F)F 659879033 409560836 /nfs/dbraw/zinc/56/08/36/409560836.db2.gz QAEWMVAURYEFQR-UHFFFAOYSA-N 1 2 177.238 2.540 20 0 AFADLO c1cc(OCC2CCCC2)cc[nH+]1 306417244 409564458 /nfs/dbraw/zinc/56/44/58/409564458.db2.gz YBAWGLYRNYBRPP-UHFFFAOYSA-N 1 2 177.247 2.651 20 0 AFADLO CC(F)(F)CCNc1cccc[nH+]1 306420704 409565097 /nfs/dbraw/zinc/56/50/97/409565097.db2.gz XOAHQUOIIRSAJD-UHFFFAOYSA-N 1 2 186.205 2.539 20 0 AFADLO CC(C)=CCC[N@@H+]1CCC(F)(F)C1 660214666 409588571 /nfs/dbraw/zinc/58/85/71/409588571.db2.gz MFKUGYAYMMNBKG-UHFFFAOYSA-N 1 2 189.249 2.684 20 0 AFADLO CC(C)=CCC[N@H+]1CCC(F)(F)C1 660214666 409588573 /nfs/dbraw/zinc/58/85/73/409588573.db2.gz MFKUGYAYMMNBKG-UHFFFAOYSA-N 1 2 189.249 2.684 20 0 AFADLO FC1(F)CC[N@H+](CCC2CCC2)C1 660213469 409589317 /nfs/dbraw/zinc/58/93/17/409589317.db2.gz FTWGUINLKHBFMZ-UHFFFAOYSA-N 1 2 189.249 2.518 20 0 AFADLO FC1(F)CC[N@@H+](CCC2CCC2)C1 660213469 409589326 /nfs/dbraw/zinc/58/93/26/409589326.db2.gz FTWGUINLKHBFMZ-UHFFFAOYSA-N 1 2 189.249 2.518 20 0 AFADLO c1ccc(N[C@@H]2CCC[C@H]3C[C@H]32)[nH+]c1 306773695 409590978 /nfs/dbraw/zinc/59/09/78/409590978.db2.gz UWLBTQMUNIVSAL-HBNTYKKESA-N 1 2 188.274 2.682 20 0 AFADLO CC[C@@H]1C[C@H]1CNc1cccc[nH+]1 306799649 409591591 /nfs/dbraw/zinc/59/15/91/409591591.db2.gz NEKCVOWFVYIWJP-ZJUUUORDSA-N 1 2 176.263 2.540 20 0 AFADLO CC(C)Sc1[nH+]cc2ccccn12 307213779 409627269 /nfs/dbraw/zinc/62/72/69/409627269.db2.gz YORQQIIWFWYANU-UHFFFAOYSA-N 1 2 192.287 2.835 20 0 AFADLO C1=C(CNc2cccc[nH+]2)CCCC1 307488329 409649129 /nfs/dbraw/zinc/64/91/29/409649129.db2.gz WLQSXVUIHUYMSZ-UHFFFAOYSA-N 1 2 188.274 2.994 20 0 AFADLO CC(C)[C@H](C)[NH2+][C@@H](C)C(F)(F)F 307956093 409676821 /nfs/dbraw/zinc/67/68/21/409676821.db2.gz FRKTYOAZSIWMDA-BQBZGAKWSA-N 1 2 183.217 2.571 20 0 AFADLO CC(C)[C@H](C)[NH2+][C@H](C)C(F)(F)F 307956094 409677322 /nfs/dbraw/zinc/67/73/22/409677322.db2.gz FRKTYOAZSIWMDA-NKWVEPMBSA-N 1 2 183.217 2.571 20 0 AFADLO CC(C)[C@@H](C)[NH2+][C@H](C)C(F)(F)F 307956095 409677618 /nfs/dbraw/zinc/67/76/18/409677618.db2.gz FRKTYOAZSIWMDA-RNFRBKRXSA-N 1 2 183.217 2.571 20 0 AFADLO CC(C)[C@@H](C)[NH2+][C@@H](C)C(F)(F)F 307956096 409678287 /nfs/dbraw/zinc/67/82/87/409678287.db2.gz FRKTYOAZSIWMDA-RQJHMYQMSA-N 1 2 183.217 2.571 20 0 AFADLO CC[C@H](C)[C@@H](C)[NH2+][C@@H](C)C(F)(F)F 308136594 409686481 /nfs/dbraw/zinc/68/64/81/409686481.db2.gz ADZRXOIJAOSUBB-RNJXMRFFSA-N 1 2 197.244 2.961 20 0 AFADLO CC[C@H](C)[C@H](C)[NH2+][C@@H](C)C(F)(F)F 308136593 409686774 /nfs/dbraw/zinc/68/67/74/409686774.db2.gz ADZRXOIJAOSUBB-FXQIFTODSA-N 1 2 197.244 2.961 20 0 AFADLO CC[C@H](C)[C@H](C)[NH2+][C@H](C)C(F)(F)F 308136592 409688236 /nfs/dbraw/zinc/68/82/36/409688236.db2.gz ADZRXOIJAOSUBB-BIIVOSGPSA-N 1 2 197.244 2.961 20 0 AFADLO CC[C@H](C)[C@@H](C)[NH2+][C@H](C)C(F)(F)F 308136595 409689770 /nfs/dbraw/zinc/68/97/70/409689770.db2.gz ADZRXOIJAOSUBB-XLPZGREQSA-N 1 2 197.244 2.961 20 0 AFADLO CC(C)(C)CCOc1cc[nH+]cc1 308295959 409707598 /nfs/dbraw/zinc/70/75/98/409707598.db2.gz VILAGBNXPNRKEW-UHFFFAOYSA-N 1 2 179.263 2.897 20 0 AFADLO C[C@@H]([NH2+][C@H](C)C(F)(F)F)C1CCC1 308338691 409709968 /nfs/dbraw/zinc/70/99/68/409709968.db2.gz POPKERPXONIYOL-RNFRBKRXSA-N 1 2 195.228 2.715 20 0 AFADLO C[C@H]([NH2+][C@H](C)C(F)(F)F)C1CCC1 308338690 409709994 /nfs/dbraw/zinc/70/99/94/409709994.db2.gz POPKERPXONIYOL-NKWVEPMBSA-N 1 2 195.228 2.715 20 0 AFADLO C[C@H]([NH2+][C@@H](C)C(F)(F)F)C1CCC1 308338689 409710624 /nfs/dbraw/zinc/71/06/24/409710624.db2.gz POPKERPXONIYOL-BQBZGAKWSA-N 1 2 195.228 2.715 20 0 AFADLO C[C@H]([NH2+][C@H](C)C1CCC1)C(F)(F)F 308338692 409710779 /nfs/dbraw/zinc/71/07/79/409710779.db2.gz POPKERPXONIYOL-RQJHMYQMSA-N 1 2 195.228 2.715 20 0 AFADLO CC[C@H]([NH2+][C@@H](C)C(F)(F)F)C1CC1 308482968 409726019 /nfs/dbraw/zinc/72/60/19/409726019.db2.gz NWQALKIUFCVTOS-XPUUQOCRSA-N 1 2 195.228 2.715 20 0 AFADLO CC[C@@H]([NH2+][C@H](C)C(F)(F)F)C1CC1 308482445 409726432 /nfs/dbraw/zinc/72/64/32/409726432.db2.gz NWQALKIUFCVTOS-HTRCEHHLSA-N 1 2 195.228 2.715 20 0 AFADLO CC[C@H]([NH2+][C@H](C)C(F)(F)F)C1CC1 308482967 409726542 /nfs/dbraw/zinc/72/65/42/409726542.db2.gz NWQALKIUFCVTOS-SVRRBLITSA-N 1 2 195.228 2.715 20 0 AFADLO CC[C@@H]([NH2+][C@@H](C)C(F)(F)F)C1CC1 308482966 409727005 /nfs/dbraw/zinc/72/70/05/409727005.db2.gz NWQALKIUFCVTOS-POYBYMJQSA-N 1 2 195.228 2.715 20 0 AFADLO C[C@H]([NH2+]CC(C)(F)F)c1ccccc1 378855701 409806604 /nfs/dbraw/zinc/80/66/04/409806604.db2.gz KCEOYJWUPQSWKZ-VIFPVBQESA-N 1 2 199.244 2.992 20 0 AFADLO Cc1ccc(C[NH2+]CC(C)(F)F)cc1 378757477 409797464 /nfs/dbraw/zinc/79/74/64/409797464.db2.gz YYXLUBIKVWXQMT-UHFFFAOYSA-N 1 2 199.244 2.740 20 0 AFADLO C[C@@H]([NH2+]CC(C)(F)F)c1ccccc1 378855700 409805746 /nfs/dbraw/zinc/80/57/46/409805746.db2.gz KCEOYJWUPQSWKZ-SECBINFHSA-N 1 2 199.244 2.992 20 0 AFADLO c1cc(OCCC2CCC2)cc[nH+]1 664016878 409805874 /nfs/dbraw/zinc/80/58/74/409805874.db2.gz TVGCNTZROHYMFT-UHFFFAOYSA-N 1 2 177.247 2.651 20 0 AFADLO CCC(CC)COc1cc[nH+]cc1 664014426 409807060 /nfs/dbraw/zinc/80/70/60/409807060.db2.gz BAMBLIHLITUKCE-UHFFFAOYSA-N 1 2 179.263 2.897 20 0 AFADLO CC1(COc2cc[nH+]cc2)CCC1 664017191 409807075 /nfs/dbraw/zinc/80/70/75/409807075.db2.gz VUCMYJAOIZVWCN-UHFFFAOYSA-N 1 2 177.247 2.651 20 0 AFADLO C[C@@H]([NH2+]CC(C)(F)F)c1ccoc1 378868401 409813006 /nfs/dbraw/zinc/81/30/06/409813006.db2.gz HMURTOLDZZFJEO-SSDOTTSWSA-N 1 2 189.205 2.585 20 0 AFADLO C[C@H]([NH2+]CC(C)(F)F)c1ccoc1 378868402 409813270 /nfs/dbraw/zinc/81/32/70/409813270.db2.gz HMURTOLDZZFJEO-ZETCQYMHSA-N 1 2 189.205 2.585 20 0 AFADLO CC[C@@H](C)CCNc1cc[nH+]c(C)n1 664231093 409821982 /nfs/dbraw/zinc/82/19/82/409821982.db2.gz TZYKLCNNIZNHTA-SECBINFHSA-N 1 2 193.294 2.633 20 0 AFADLO CC[C@H](C)CCNc1cccc[nH+]1 664229009 409822074 /nfs/dbraw/zinc/82/20/74/409822074.db2.gz AXBXDWLDKKZMQD-JTQLQIEISA-N 1 2 178.279 2.930 20 0 AFADLO CC[C@H](C)CCNc1cc(C)[nH+]cn1 664227940 409822140 /nfs/dbraw/zinc/82/21/40/409822140.db2.gz IVUZIRYUTDQJBE-VIFPVBQESA-N 1 2 193.294 2.633 20 0 AFADLO CC[C@H](C)CCNc1cc[nH+]c(C)n1 664231094 409822447 /nfs/dbraw/zinc/82/24/47/409822447.db2.gz TZYKLCNNIZNHTA-VIFPVBQESA-N 1 2 193.294 2.633 20 0 AFADLO CC[C@H](C)C[NH2+][C@@H](C)C(F)(F)F 379313541 409822484 /nfs/dbraw/zinc/82/24/84/409822484.db2.gz IFDVHEPRKCRTSD-BQBZGAKWSA-N 1 2 183.217 2.573 20 0 AFADLO CC[C@@H](C)C[NH2+][C@H](C)C(F)(F)F 379313543 409822501 /nfs/dbraw/zinc/82/25/01/409822501.db2.gz IFDVHEPRKCRTSD-RNFRBKRXSA-N 1 2 183.217 2.573 20 0 AFADLO CC[C@@H](C)CCNc1cccc[nH+]1 664229010 409823216 /nfs/dbraw/zinc/82/32/16/409823216.db2.gz AXBXDWLDKKZMQD-SNVBAGLBSA-N 1 2 178.279 2.930 20 0 AFADLO CC[C@@H](C)C[NH2+][C@@H](C)C(F)(F)F 379313544 409823346 /nfs/dbraw/zinc/82/33/46/409823346.db2.gz IFDVHEPRKCRTSD-RQJHMYQMSA-N 1 2 183.217 2.573 20 0 AFADLO CC[C@@H](C)CCNc1cc(C)[nH+]cn1 664227939 409823864 /nfs/dbraw/zinc/82/38/64/409823864.db2.gz IVUZIRYUTDQJBE-SECBINFHSA-N 1 2 193.294 2.633 20 0 AFADLO CC[C@H](C)C[NH2+][C@H](C)C(F)(F)F 379313542 409824021 /nfs/dbraw/zinc/82/40/21/409824021.db2.gz IFDVHEPRKCRTSD-NKWVEPMBSA-N 1 2 183.217 2.573 20 0 AFADLO CC(C)(F)CCNc1cccc[nH+]1 664370084 409826169 /nfs/dbraw/zinc/82/61/69/409826169.db2.gz ZIUREQNMFKKZBE-UHFFFAOYSA-N 1 2 182.242 2.632 20 0 AFADLO CCC(CC)[NH2+][C@H](C)C(F)(F)F 379339160 409829240 /nfs/dbraw/zinc/82/92/40/409829240.db2.gz YDSMSPMWYIUYPC-ZCFIWIBFSA-N 1 2 183.217 2.715 20 0 AFADLO CCC(CC)[NH2+][C@@H](C)C(F)(F)F 379339159 409829417 /nfs/dbraw/zinc/82/94/17/409829417.db2.gz YDSMSPMWYIUYPC-LURJTMIESA-N 1 2 183.217 2.715 20 0 AFADLO CN(C[C@H]1CC1(C)C)c1cccc[nH+]1 664671512 409830473 /nfs/dbraw/zinc/83/04/73/409830473.db2.gz VNEDPNAWXWAHOT-SNVBAGLBSA-N 1 2 190.290 2.564 20 0 AFADLO CN(C[C@@H]1CC1(C)C)c1cccc[nH+]1 664671510 409831277 /nfs/dbraw/zinc/83/12/77/409831277.db2.gz VNEDPNAWXWAHOT-JTQLQIEISA-N 1 2 190.290 2.564 20 0 AFADLO Cc1ccc(-c2c[nH+]cn2C)cc1C 665184214 409847054 /nfs/dbraw/zinc/84/70/54/409847054.db2.gz LXODSWVBHSWQDA-UHFFFAOYSA-N 1 2 186.258 2.704 20 0 AFADLO c1cc2c(c(-c3[nH]cc[nH+]3)c1)CCC2 665188574 409849382 /nfs/dbraw/zinc/84/93/82/409849382.db2.gz NSNOZGKCMMYOPR-UHFFFAOYSA-N 1 2 184.242 2.565 20 0 AFADLO Cn1c[nH+]cc1-c1cccc2c1CCC2 665188624 409849467 /nfs/dbraw/zinc/84/94/67/409849467.db2.gz PDIMAGFHRAVIQW-UHFFFAOYSA-N 1 2 198.269 2.576 20 0 AFADLO c1cc2c(c(-c3c[nH]c[nH+]3)c1)CCC2 665188777 409850216 /nfs/dbraw/zinc/85/02/16/409850216.db2.gz TXJQCJLBTCJSCP-UHFFFAOYSA-N 1 2 184.242 2.565 20 0 AFADLO CC[N@H+](CC(F)F)C1CC(C)(C)C1 665249132 409860572 /nfs/dbraw/zinc/86/05/72/409860572.db2.gz NXEXLUBJGAKSEP-UHFFFAOYSA-N 1 2 191.265 2.762 20 0 AFADLO CC[N@@H+](CC(F)F)C1CC(C)(C)C1 665249132 409860583 /nfs/dbraw/zinc/86/05/83/409860583.db2.gz NXEXLUBJGAKSEP-UHFFFAOYSA-N 1 2 191.265 2.762 20 0 AFADLO Cc1cccc(C[NH2+]CC(C)(F)F)c1 382441899 409907829 /nfs/dbraw/zinc/90/78/29/409907829.db2.gz VPRMAAJORGCLBA-UHFFFAOYSA-N 1 2 199.244 2.740 20 0 AFADLO CC/C=C\CCOc1cc[nH+]cc1 388375807 409955282 /nfs/dbraw/zinc/95/52/82/409955282.db2.gz ZFPGGRYDFGRDFR-ARJAWSKDSA-N 1 2 177.247 2.817 20 0 AFADLO CC/C=C/CCOc1cc[nH+]cc1 388375809 409956134 /nfs/dbraw/zinc/95/61/34/409956134.db2.gz ZFPGGRYDFGRDFR-ONEGZZNKSA-N 1 2 177.247 2.817 20 0 AFADLO CNc1ccc(-c2ccsc2)c[nH+]1 629690999 410148097 /nfs/dbraw/zinc/14/80/97/410148097.db2.gz PAIBUWLWYBNBJA-UHFFFAOYSA-N 1 2 190.271 2.852 20 0 AFADLO CNc1ccc(-c2cccs2)c[nH+]1 629690904 410148118 /nfs/dbraw/zinc/14/81/18/410148118.db2.gz QLOFBGPRKGFEJV-UHFFFAOYSA-N 1 2 190.271 2.852 20 0 AFADLO c1c[nH+]c(-c2ccc3c(c2)CCCC3)[nH]1 649425397 410198608 /nfs/dbraw/zinc/19/86/08/410198608.db2.gz PTSURVXQTZRLEQ-UHFFFAOYSA-N 1 2 198.269 2.956 20 0 AFADLO Cn1c[nH+]cc1-c1ccc2c(c1)CCC2 649425415 410199040 /nfs/dbraw/zinc/19/90/40/410199040.db2.gz QPTWINMTLUEKEE-UHFFFAOYSA-N 1 2 198.269 2.576 20 0 AFADLO CCc1ccc(-c2c[nH+]cn2C)cc1 649439241 410200313 /nfs/dbraw/zinc/20/03/13/410200313.db2.gz NRALOFCFCJPAGD-UHFFFAOYSA-N 1 2 186.258 2.650 20 0 AFADLO CC(C)[C@@H]1C[C@H]1CNc1cccc[nH+]1 649467787 410203479 /nfs/dbraw/zinc/20/34/79/410203479.db2.gz BGFAQBYFBWAYEA-QWRGUYRKSA-N 1 2 190.290 2.786 20 0 AFADLO CC(C)=CC[N@@H+]1CCCC(F)(F)C1 649692569 410225500 /nfs/dbraw/zinc/22/55/00/410225500.db2.gz WGTCFOQWTIKLPI-UHFFFAOYSA-N 1 2 189.249 2.684 20 0 AFADLO CC(C)=CC[N@H+]1CCCC(F)(F)C1 649692569 410225506 /nfs/dbraw/zinc/22/55/06/410225506.db2.gz WGTCFOQWTIKLPI-UHFFFAOYSA-N 1 2 189.249 2.684 20 0 AFADLO CCCC[NH2+][C@@H](C(C)C)C(F)(F)F 308405421 573592700 /nfs/dbraw/zinc/59/27/00/573592700.db2.gz JKPYSTUCPFJGNW-QMMMGPOBSA-N 1 2 197.244 2.963 20 0 AFADLO Cl/C=C/C[NH+]1Cc2ccccc2C1 306968914 629710466 /nfs/dbraw/zinc/71/04/66/629710466.db2.gz RNSFOMRZVONDQG-ZZXKWVIFSA-N 1 2 193.677 2.755 20 0 AFADLO C[C@H]1CCC[C@H](Cn2cc[nH+]c2)C1 306996485 629729532 /nfs/dbraw/zinc/72/95/32/629729532.db2.gz SPXAWLVVEJPKQO-QWRGUYRKSA-N 1 2 178.279 2.709 20 0 AFADLO C[C@H]1CCC[C@@H](Cn2cc[nH+]c2)C1 306996486 629730308 /nfs/dbraw/zinc/73/03/08/629730308.db2.gz SPXAWLVVEJPKQO-WDEREUQCSA-N 1 2 178.279 2.709 20 0 AFADLO C[C@@H]1CCC[C@H](Cn2cc[nH+]c2)C1 306996484 629730396 /nfs/dbraw/zinc/73/03/96/629730396.db2.gz SPXAWLVVEJPKQO-MNOVXSKESA-N 1 2 178.279 2.709 20 0 AFADLO C[C@@H]1CCC[C@@H](Cn2cc[nH+]c2)C1 306996483 629730995 /nfs/dbraw/zinc/73/09/95/629730995.db2.gz SPXAWLVVEJPKQO-GHMZBOCLSA-N 1 2 178.279 2.709 20 0 AFADLO CC(C)(C)c1cn(CC2CC2)c[nH+]1 307201866 629754679 /nfs/dbraw/zinc/75/46/79/629754679.db2.gz DHRCCLFLQKOHBT-UHFFFAOYSA-N 1 2 178.279 2.591 20 0 AFADLO CC1=C(C)CN(c2cccc[nH+]2)CC1 336077208 520837932 /nfs/dbraw/zinc/83/79/32/520837932.db2.gz WPYVUWBTVPKPDG-UHFFFAOYSA-N 1 2 188.274 2.628 20 0 AFADLO Cl/C=C\C[NH+]1Cc2ccccc2C1 308194876 629843471 /nfs/dbraw/zinc/84/34/71/629843471.db2.gz RNSFOMRZVONDQG-UTCJRWHESA-N 1 2 193.677 2.755 20 0 AFADLO Cc1ccc(N[C@@H]2CC[C@@H]2C)c(C)[nH+]1 306411098 630106732 /nfs/dbraw/zinc/10/67/32/630106732.db2.gz NYRWEERBOXDKRA-GZMMTYOYSA-N 1 2 190.290 2.909 20 0 AFADLO Cc1ccc(N[C@H]2CC[C@H]2C)c(C)[nH+]1 306411099 630108061 /nfs/dbraw/zinc/10/80/61/630108061.db2.gz NYRWEERBOXDKRA-KCJUWKMLSA-N 1 2 190.290 2.909 20 0 AFADLO Cc1ccc(N[C@H]2CC[C@@H]2C)c(C)[nH+]1 306411100 630108142 /nfs/dbraw/zinc/10/81/42/630108142.db2.gz NYRWEERBOXDKRA-KWQFWETISA-N 1 2 190.290 2.909 20 0 AFADLO c1ccc(N2CCCCCCC2)[nH+]c1 912733910 630823917 /nfs/dbraw/zinc/82/39/17/630823917.db2.gz VKCCGFOEZVYODD-UHFFFAOYSA-N 1 2 190.290 2.852 20 0 AFADLO C=CCCn1c[nH+]c(C(C)(C)C)c1 59584535 630853869 /nfs/dbraw/zinc/85/38/69/630853869.db2.gz ZEILHGQEXOIURS-UHFFFAOYSA-N 1 2 178.279 2.757 20 0 AFADLO CCCc1cn2cc(Cl)ccc2[nH+]1 228012142 630861900 /nfs/dbraw/zinc/86/19/00/630861900.db2.gz SKUMPGBEOUNKPR-UHFFFAOYSA-N 1 2 194.665 2.940 20 0 AFADLO c1cc(-c2ccoc2)n2cc[nH+]c2c1 61903497 630873786 /nfs/dbraw/zinc/87/37/86/630873786.db2.gz JMDIZJLSVKIODL-UHFFFAOYSA-N 1 2 184.198 2.594 20 0 AFADLO