smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1cccc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1 ZINC000011878768 210101893 /nfs/dbraw/zinc/10/18/93/210101893.db2.gz CCVZNIOLKWRWQS-AWEZNQCLSA-N 0 1 355.482 4.893 10 0 FJAEMN CC(C)CN1C(=O)c2n[nH]c(-c3ccc(Cl)cc3)c2[C@H]1c1ccccc1 ZINC000004629546 204151342 /nfs/dbraw/zinc/15/13/42/204151342.db2.gz MABVHAANMUXSGC-HXUWFJFHSA-N 0 1 365.864 4.931 10 0 FJAEMN CC[C@@H](C)N(Cc1ccsc1)Cc1cccnc1NC(=O)C(C)(C)C ZINC000055182849 205210491 /nfs/dbraw/zinc/21/04/91/205210491.db2.gz JZWNOETWQWTHQC-OAHLLOKOSA-N 0 1 359.539 4.928 10 0 FJAEMN CN1CCC[C@@H](OC(=O)c2c3ccccc3n(-c3ccccc3)c2Cl)C1 ZINC000211837450 206340760 /nfs/dbraw/zinc/34/07/60/206340760.db2.gz LIJHZDSYUROAFX-MRXNPFEDSA-N 0 1 368.864 4.535 10 0 FJAEMN Cc1cccc2c1OCCC[C@H]2NCc1ccc(Br)s1 ZINC000038018294 211354004 /nfs/dbraw/zinc/35/40/04/211354004.db2.gz YRGGHLIABSDAJU-CQSZACIVSA-N 0 1 352.297 4.823 10 0 FJAEMN C/C=C(\C)CN1CCOc2c(cc(-c3cccc(OC)c3)cc2OC)C1 ZINC000015004639 211112422 /nfs/dbraw/zinc/11/24/22/211112422.db2.gz HJTXDUQUYGCSCO-FZSIALSZSA-N 0 1 353.462 4.531 10 0 FJAEMN COc1ccc(Br)cc1CN[C@H](C)c1ccc(F)c(F)c1 ZINC000034992861 210316227 /nfs/dbraw/zinc/31/62/27/210316227.db2.gz LJAYTFKEEXYRAI-SNVBAGLBSA-N 0 1 356.210 4.587 10 0 FJAEMN Cc1cc(CN2[C@H](C)CCC[C@@H]2C)c(C)cc1I ZINC000675075169 571272441 /nfs/dbraw/zinc/27/24/41/571272441.db2.gz HJGZMWMLVHFPDO-OKILXGFUSA-N 0 1 357.279 4.671 10 0 FJAEMN C[C@H](NC(=O)[C@H](C)Sc1nc2ccc(Cl)cc2[nH]1)c1ccccc1 ZINC000009484058 210098880 /nfs/dbraw/zinc/09/88/80/210098880.db2.gz OFBHXFQPABMVCO-RYUDHWBXSA-N 0 1 359.882 4.574 10 0 FJAEMN CCN[C@@H](CC(F)(F)F)c1cc(Cl)cc(Br)c1OC ZINC000035509886 204298306 /nfs/dbraw/zinc/29/83/06/204298306.db2.gz QGNWIHXNRXDSST-JTQLQIEISA-N 0 1 360.601 4.714 10 0 FJAEMN CCCN[C@@H](c1ccc(F)cc1)c1ccccc1I ZINC000035574819 204316950 /nfs/dbraw/zinc/31/69/50/204316950.db2.gz XKKCSKBHCSPICI-INIZCTEOSA-N 0 1 369.221 4.519 10 0 FJAEMN Cc1cccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)n1 ZINC000039516313 205045822 /nfs/dbraw/zinc/04/58/22/205045822.db2.gz CMLGMRJSKNZSEN-FQEVSTJZSA-N 0 1 364.468 4.518 10 0 FJAEMN COc1ccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc1OC ZINC000226343530 206122149 /nfs/dbraw/zinc/12/21/49/206122149.db2.gz LSTXRKCUBSHQSK-UHFFFAOYSA-N 0 1 367.630 4.663 10 0 FJAEMN O=C(Nc1ccc(Cl)cc1Cl)c1ccc(Br)cc1O ZINC000104173373 206235703 /nfs/dbraw/zinc/23/57/03/206235703.db2.gz YWKWMZCMLQIKBP-UHFFFAOYSA-N 0 1 361.022 4.714 10 0 FJAEMN C[C@@H](N[C@H](C)c1ccccc1F)c1ccc(I)cc1 ZINC000037764330 211273533 /nfs/dbraw/zinc/27/35/33/211273533.db2.gz TYXSHTPVGACYQJ-VXGBXAGGSA-N 0 1 369.221 4.842 10 0 FJAEMN Clc1cccc(-c2c(I)[nH]nc2C2CCC2)c1 ZINC000675075621 571272554 /nfs/dbraw/zinc/27/25/54/571272554.db2.gz CDOTUXZTGZNZJX-UHFFFAOYSA-N 0 1 358.610 4.602 10 0 FJAEMN CCOc1cc2nccc(Nc3cc(OC)cc(OC)c3)c2cc1OCC ZINC000054202439 205199442 /nfs/dbraw/zinc/19/94/42/205199442.db2.gz LJOPJRVSWRFJHC-UHFFFAOYSA-N 0 1 368.433 4.793 10 0 FJAEMN CN[C@@H](c1ccc(Br)cc1)c1ccccc1Br ZINC000035462933 211636787 /nfs/dbraw/zinc/63/67/87/211636787.db2.gz WNMWGZSDHJZJQJ-AWEZNQCLSA-N 0 1 355.073 4.520 10 0 FJAEMN O=C(Nc1cc(C(F)(F)F)c(F)cc1F)c1cc(Cl)ccc1O ZINC000211832539 206339915 /nfs/dbraw/zinc/33/99/15/206339915.db2.gz FCPKIQLUZCRLSD-UHFFFAOYSA-N 0 1 351.658 4.595 10 0 FJAEMN Cc1cccc2c1OCCC[C@@H]2NCc1ccc(Br)s1 ZINC000038018293 211353821 /nfs/dbraw/zinc/35/38/21/211353821.db2.gz YRGGHLIABSDAJU-AWEZNQCLSA-N 0 1 352.297 4.823 10 0 FJAEMN Nc1c(Cl)cc(Cl)cc1-c1nc2ccc(Br)cc2[nH]1 ZINC000037441257 211179134 /nfs/dbraw/zinc/17/91/34/211179134.db2.gz CGEDCFANXXOTOG-UHFFFAOYSA-N 0 1 357.038 4.881 10 0 FJAEMN CCN[C@@H](c1ccc(Br)s1)c1cc(F)c(F)c(F)c1 ZINC000063006420 221140177 /nfs/dbraw/zinc/14/01/77/221140177.db2.gz HFJKYTBBBOUWSP-CYBMUJFWSA-N 0 1 350.203 4.627 10 0 FJAEMN Cc1cc2nc(-c3ccc(I)cc3)[nH]c2cc1Cl ZINC000073638962 205031791 /nfs/dbraw/zinc/03/17/91/205031791.db2.gz CHNNQEWSBAVWRQ-UHFFFAOYSA-N 0 1 368.605 4.796 10 0 FJAEMN CCOc1cc2nccc(Nc3ccccc3C(=O)OC)c2cc1OCC ZINC000054202401 205199279 /nfs/dbraw/zinc/19/92/79/205199279.db2.gz YVMXYAADUBLLAT-UHFFFAOYSA-N 0 1 366.417 4.562 10 0 FJAEMN COc1cc2nccc(Nc3ccc(C(=O)OC(C)C)cc3)c2cc1OC ZINC000065005335 205313832 /nfs/dbraw/zinc/31/38/32/205313832.db2.gz ZDCJCZHHUNPIKC-UHFFFAOYSA-N 0 1 366.417 4.561 10 0 FJAEMN Clc1ccc(CSc2nc(Cc3ccc(Cl)cc3)n[nH]2)cc1 ZINC000226299701 206119069 /nfs/dbraw/zinc/11/90/69/206119069.db2.gz CHNYENFWRWMZRG-UHFFFAOYSA-N 0 1 350.274 4.995 10 0 FJAEMN Nc1cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)ccc1Br ZINC000226343778 206121309 /nfs/dbraw/zinc/12/13/09/206121309.db2.gz KAMHMTISCPTKGP-UHFFFAOYSA-N 0 1 357.038 4.881 10 0 FJAEMN COc1cc(OC)cc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1 ZINC000226343545 206122054 /nfs/dbraw/zinc/12/20/54/206122054.db2.gz PAXCIHPGNIANJJ-UHFFFAOYSA-N 0 1 367.630 4.663 10 0 FJAEMN CCCCc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(C)=O)cc1 ZINC000013492152 211035159 /nfs/dbraw/zinc/03/51/59/211035159.db2.gz ZLNXZVHHZQPIEK-UHFFFAOYSA-N 0 1 359.429 4.589 10 0 FJAEMN Cc1cc2nc(-c3cccc(I)c3)[nH]c2cc1Cl ZINC000073638963 205032096 /nfs/dbraw/zinc/03/20/96/205032096.db2.gz IBDSLAOQWVRHGS-UHFFFAOYSA-N 0 1 368.605 4.796 10 0 FJAEMN CCOc1c(Br)cc(-c2nc3ccc(C)cc3[nH]2)cc1OC ZINC000041005913 205087723 /nfs/dbraw/zinc/08/77/23/205087723.db2.gz LFKCCRMKNAEILG-UHFFFAOYSA-N 0 1 361.239 4.708 10 0 FJAEMN CNCc1nc(Oc2ccc(Cl)cc2Br)ccc1Cl ZINC000051550311 206135655 /nfs/dbraw/zinc/13/56/55/206135655.db2.gz JIXMXZINBFFFNE-UHFFFAOYSA-N 0 1 362.054 4.663 10 0 FJAEMN O=C(Nc1ccc(C(F)(F)F)c(F)c1F)c1cc(Cl)ccc1O ZINC000211832759 206340468 /nfs/dbraw/zinc/34/04/68/206340468.db2.gz ROHCCFUHICLCTD-UHFFFAOYSA-N 0 1 351.658 4.595 10 0 FJAEMN CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12 ZINC000038175151 210247796 /nfs/dbraw/zinc/24/77/96/210247796.db2.gz VXFHCMCZMKQIMR-UHFFFAOYSA-N 0 1 372.461 4.894 10 0 endogenous,in-man FJAEMN CCN[C@@H](c1ccsc1)c1cc(Cl)cc(Br)c1OC ZINC000035509669 204296222 /nfs/dbraw/zinc/29/62/22/204296222.db2.gz KKPABKWNVWUXJJ-ZDUSSCGKSA-N 0 1 360.704 4.872 10 0 FJAEMN CCN[C@@H](c1cc(C)sc1C)c1ccccc1I ZINC000035552217 211639923 /nfs/dbraw/zinc/63/99/23/211639923.db2.gz KCHXXWIYBDGURM-OAHLLOKOSA-N 0 1 371.287 4.668 10 0 FJAEMN C[C@@H](NCc1cc2c(c(Br)c1)OCO2)c1ccccc1Cl ZINC000022781310 206392052 /nfs/dbraw/zinc/39/20/52/206392052.db2.gz GQRGHISJMXTCJC-SNVBAGLBSA-N 0 1 368.658 4.682 10 0 FJAEMN CCOc1ccc(Nc2ccnc3cc(OC)c(OC)cc32)cc1OCC ZINC000065005343 221163839 /nfs/dbraw/zinc/16/38/39/221163839.db2.gz AAMRMRCNNRUPRL-UHFFFAOYSA-N 0 1 368.433 4.793 10 0 FJAEMN Cc1cc(CN2CCC[C@@H](C)[C@@H]2C)c(C)cc1I ZINC000675075252 571272511 /nfs/dbraw/zinc/27/25/11/571272511.db2.gz JFZYMQFHOAWELA-RISCZKNCSA-N 0 1 357.279 4.528 10 0 FJAEMN CSc1cccc(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)c1 ZINC000011878769 210102804 /nfs/dbraw/zinc/10/28/04/210102804.db2.gz CCVZNIOLKWRWQS-CQSZACIVSA-N 0 1 355.482 4.893 10 0 FJAEMN FC(F)(F)c1nc2ccccc2n1Cc1nc2ccc(Cl)cc2[nH]1 ZINC000073636119 205032528 /nfs/dbraw/zinc/03/25/28/205032528.db2.gz QAZSTMFYIISVFE-UHFFFAOYSA-N 0 1 350.731 4.633 10 0 FJAEMN CN[C@@H](c1ccc(Br)cc1)c1cc(F)ccc1Br ZINC000035462914 211635855 /nfs/dbraw/zinc/63/58/55/211635855.db2.gz ORHAFHOCGCOUTH-AWEZNQCLSA-N 0 1 373.063 4.660 10 0 FJAEMN Cc1ccccc1[C@@H](C)NCc1cc(Br)c(Br)o1 ZINC000050358739 205178230 /nfs/dbraw/zinc/17/82/30/205178230.db2.gz BJUYIUIBNKKVSK-SNVBAGLBSA-N 0 1 373.088 4.964 10 0 FJAEMN CC[C@H](C)N(Cc1ccsc1)Cc1cccnc1NC(=O)C(C)(C)C ZINC000055182850 205209687 /nfs/dbraw/zinc/20/96/87/205209687.db2.gz JZWNOETWQWTHQC-HNNXBMFYSA-N 0 1 359.539 4.928 10 0 FJAEMN O=S(=O)(Nc1cccc2ccccc21)c1ccc2c3c(cccc31)CC2 ZINC000226862220 206123859 /nfs/dbraw/zinc/12/38/59/206123859.db2.gz JJUNSHDYVXPGGE-UHFFFAOYSA-N 0 1 359.450 4.892 10 0 FJAEMN N[C@H](c1ccc(Br)cc1Cl)c1c(F)cc(F)cc1F ZINC000037365843 211154425 /nfs/dbraw/zinc/15/44/25/211154425.db2.gz RFRUJKIUXBUYSH-CYBMUJFWSA-N 0 1 350.565 4.568 10 0 FJAEMN C/C=C(\C)CN1CCOc2c(cc(-c3ccc(OC)cc3)cc2OC)C1 ZINC000015005925 211113792 /nfs/dbraw/zinc/11/37/92/211113792.db2.gz TWGXITSMRTZXEP-FZSIALSZSA-N 0 1 353.462 4.531 10 0 FJAEMN C[C@@H]1[C@H](OC(=O)CCCCCCCCC(=O)[O-])CC(C)(C)[N@@H+](C)C1(C)C ZINC000071622094 221352439 /nfs/dbraw/zinc/35/24/39/221352439.db2.gz BLAVTCXLVOGPEW-IAGOWNOFSA-N 0 1 369.546 4.632 10 0 FJAEMN Cc1cc(CN2[C@@H](C)CCC[C@@H]2C)c(C)cc1I ZINC000675075152 571272473 /nfs/dbraw/zinc/27/24/73/571272473.db2.gz HJGZMWMLVHFPDO-KBPBESRZSA-N 0 1 357.279 4.671 10 0 FJAEMN O=S(=O)(Nc1ccccc1-c1ccco1)c1cccc(C(F)(F)F)c1 ZINC000003819969 210229814 /nfs/dbraw/zinc/22/98/14/210229814.db2.gz XFBMDTAAOHWXMX-UHFFFAOYSA-N 0 1 367.348 4.766 10 0 FJAEMN CCOc1cc2nccc(Nc3cccc(C(=O)OC)c3)c2cc1OCC ZINC000053994686 210206017 /nfs/dbraw/zinc/20/60/17/210206017.db2.gz IPZDYNQLJSSBNS-UHFFFAOYSA-N 0 1 366.417 4.562 10 0 FJAEMN Clc1ccc(Cc2n[nH]c(SCc3ccccc3Cl)n2)cc1 ZINC000226299675 206119376 /nfs/dbraw/zinc/11/93/76/206119376.db2.gz MAAZNHNSWLMTNB-UHFFFAOYSA-N 0 1 350.274 4.995 10 0 FJAEMN COC(=O)c1cc2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2c(Cl)c1 ZINC000226344816 206121622 /nfs/dbraw/zinc/12/16/22/206121622.db2.gz HIPAVGCLBAQYDY-UHFFFAOYSA-N 0 1 355.608 4.977 10 0 FJAEMN Cc1c([C@@H](C)NCc2cccc(Cl)c2)cnn1-c1ccc(F)cc1F ZINC000012301431 211399114 /nfs/dbraw/zinc/39/91/14/211399114.db2.gz FGEWKAASMAQIPO-GFCCVEGCSA-N 0 1 361.823 4.963 10 0 FJAEMN N[C@H](c1cc(Br)ccc1Cl)c1c(F)cc(F)cc1F ZINC000037287843 211090679 /nfs/dbraw/zinc/09/06/79/211090679.db2.gz XWVGKYGUOALGLL-CYBMUJFWSA-N 0 1 350.565 4.568 10 0 FJAEMN Cc1cc(CN2CCC(C)(C)CC2)c(C)cc1I ZINC000675075338 571272506 /nfs/dbraw/zinc/27/25/06/571272506.db2.gz MTPMSKGIWRJCSA-UHFFFAOYSA-N 0 1 357.279 4.530 10 0 FJAEMN COc1ccc(CN2CCCn3cccc3[C@@H]2c2ccc(C)cc2)cc1O ZINC000036347271 208156359 /nfs/dbraw/zinc/15/63/59/208156359.db2.gz DMTLDXVVNYSZMU-QHCPKHFHSA-N 0 1 362.473 4.506 10 0 FJAEMN CC(C)CN(C(=O)OC(C)(C)C)[C@@H]1CC[N@@H+](Cc2ccccc2)[C@@H](C)C1 ZINC000073656620 208187785 /nfs/dbraw/zinc/18/77/85/208187785.db2.gz IKTCHJQTFZIPJZ-AZUAARDMSA-N 0 1 360.542 4.933 10 0 FJAEMN CC(C)CN(C(=O)OC(C)(C)C)[C@H]1CC[N@@H+](Cc2ccccc2)[C@@H](C)C1 ZINC000073656626 208188664 /nfs/dbraw/zinc/18/86/64/208188664.db2.gz IKTCHJQTFZIPJZ-ICSRJNTNSA-N 0 1 360.542 4.933 10 0 FJAEMN CCOc1cc(-c2nc3ccc(C)cc3[nH]2)cc(Br)c1OC ZINC000041005960 208279238 /nfs/dbraw/zinc/27/92/38/208279238.db2.gz DUYKAYRGLIVVPB-UHFFFAOYSA-N 0 1 361.239 4.708 10 0 FJAEMN COc1cc(CN2Cc3ccccc3O[C@@H](c3ccccc3)C2)ccc1O ZINC000020779883 220341359 /nfs/dbraw/zinc/34/13/59/220341359.db2.gz KRKHXHSVAYOIRX-HSZRJFAPSA-N 0 1 361.441 4.537 10 0 FJAEMN C[C@H](NCc1cc2c(c(Br)c1)OCO2)c1ccccc1Cl ZINC000022781317 220398033 /nfs/dbraw/zinc/39/80/33/220398033.db2.gz GQRGHISJMXTCJC-JTQLQIEISA-N 0 1 368.658 4.682 10 0 FJAEMN CCOc1cc2nccc(Nc3ccc(NC(C)=O)cc3)c2cc1OCC ZINC000054202425 221051583 /nfs/dbraw/zinc/05/15/83/221051583.db2.gz WLCSKTCBLHKJMP-UHFFFAOYSA-N 0 1 365.433 4.734 10 0 FJAEMN COc1cc2nccc(Nc3ccccc3Br)c2cc1OC ZINC000065005308 221164104 /nfs/dbraw/zinc/16/41/04/221164104.db2.gz WXOOCTREYSKFQU-UHFFFAOYSA-N 0 1 359.223 4.758 10 0 FJAEMN CC[C@@H]1c2ccsc2CCN1C(=O)CN[C@H](C)c1ccc(Cl)cc1 ZINC000097057269 222155922 /nfs/dbraw/zinc/15/59/22/222155922.db2.gz GQTXOMCYYISMGR-CXAGYDPISA-N 0 1 362.926 4.588 10 0 FJAEMN COc1ccc(C)cc1[C@H](C)N[C@@H](C)C(=O)Nc1ccccc1C(C)C ZINC000052661600 568378815 /nfs/dbraw/zinc/37/88/15/568378815.db2.gz HMTYWZINOFIKPT-IRXDYDNUSA-N 0 1 354.494 4.805 10 0 FJAEMN O=c1c(CN(Cc2cccnc2)C2CCCCCC2)coc2ccccc21 ZINC000055120614 571116675 /nfs/dbraw/zinc/11/66/75/571116675.db2.gz KRKYQWGIZWVCTR-UHFFFAOYSA-N 0 1 362.473 4.913 10 0 FJAEMN O=c1c2ccc(Cl)cc2[nH]c([O-])c1-c1cccc(Cc2ccoc2)c1 ZINC000013775724 220093178 /nfs/dbraw/zinc/09/31/78/220093178.db2.gz OUHUMSRECNFDEY-UHFFFAOYSA-N 0 1 351.789 4.738 10 0 FJAEMN O=c1c2ccc(Cl)cc2[nH]c(O)c1-c1cccc(Cc2ccoc2)c1 ZINC000013775724 220093181 /nfs/dbraw/zinc/09/31/81/220093181.db2.gz OUHUMSRECNFDEY-UHFFFAOYSA-N 0 1 351.789 4.738 10 0 FJAEMN CN[C@H](c1ccc(Br)cc1)c1cc(F)ccc1Br ZINC000035462917 208125948 /nfs/dbraw/zinc/12/59/48/208125948.db2.gz ORHAFHOCGCOUTH-CQSZACIVSA-N 0 1 373.063 4.660 10 0 FJAEMN CN[C@H](c1ccc(C)cc1)c1cc(Br)ccc1Br ZINC000035467368 208127190 /nfs/dbraw/zinc/12/71/90/208127190.db2.gz GXMWDCCAIKBZRF-OAHLLOKOSA-N 0 1 369.100 4.829 10 0 FJAEMN CCCN[C@H](c1ccoc1)c1cc(Br)ccc1Br ZINC000035578251 208132091 /nfs/dbraw/zinc/13/20/91/208132091.db2.gz PLXHHPHQDSSGHO-CQSZACIVSA-N 0 1 373.088 4.894 10 0 FJAEMN CCN[C@@H](c1ccc(Cl)s1)c1cc(Br)ccc1OC ZINC000051171628 221034545 /nfs/dbraw/zinc/03/45/45/221034545.db2.gz NUNZFIIIEWGZJO-CQSZACIVSA-N 0 1 360.704 4.872 10 0 FJAEMN CNCc1nc(Oc2ccc(Br)cc2Cl)ccc1Cl ZINC000051570215 221036227 /nfs/dbraw/zinc/03/62/27/221036227.db2.gz FYVDKBIFCLDYOV-UHFFFAOYSA-N 0 1 362.054 4.663 10 0 FJAEMN O=C(Nc1ccccc1OCCc1ccccc1)c1cc(Cl)ccc1O ZINC000090485070 527432695 /nfs/dbraw/zinc/43/26/95/527432695.db2.gz UZTPJCVTTNVLAQ-UHFFFAOYSA-N 0 1 367.832 4.919 10 0 FJAEMN Cc1cc(CN2CCC[C@H](C)[C@@H]2C)c(C)cc1I ZINC000675075251 571061981 /nfs/dbraw/zinc/06/19/81/571061981.db2.gz JFZYMQFHOAWELA-FZMZJTMJSA-N 0 1 357.279 4.528 10 0 FJAEMN O=C(c1ccc(Cl)cc1)[C@H]1CCCN(Cc2cc3ccccc3[nH]2)C1 ZINC000012573381 220008678 /nfs/dbraw/zinc/00/86/78/220008678.db2.gz GGRZQXSRAWBTHR-KRWDZBQOSA-N 0 1 352.865 4.916 10 0 FJAEMN CCCN[C@@H](c1ccc(Br)o1)c1ccc(Br)cc1 ZINC000035574108 208132699 /nfs/dbraw/zinc/13/26/99/208132699.db2.gz MWVUNZDPHBOLFF-CQSZACIVSA-N 0 1 373.088 4.894 10 0 FJAEMN COc1ccc(CN2CCCn3cccc3[C@H]2c2ccc(C)cc2)cc1O ZINC000036347270 208155434 /nfs/dbraw/zinc/15/54/34/208155434.db2.gz DMTLDXVVNYSZMU-HSZRJFAPSA-N 0 1 362.473 4.506 10 0 FJAEMN FC(F)(F)c1nn(-c2ccccc2)c2c1CNC/C2=C\c1ccccc1 ZINC000043464043 208306030 /nfs/dbraw/zinc/30/60/30/208306030.db2.gz RJIOGEZLCNOWNL-RVDMUPIBSA-N 0 1 355.363 4.535 10 0 FJAEMN CN[C@@H](c1ccc(Br)cc1)c1ccc(F)cc1Br ZINC000035462964 220785075 /nfs/dbraw/zinc/78/50/75/220785075.db2.gz GUOLZINHSZHJAS-AWEZNQCLSA-N 0 1 373.063 4.660 10 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/nfs/dbraw/zinc/21/21/43/221212143.db2.gz QZXJTYHWAKGQSF-MRXNPFEDSA-N 0 1 358.445 4.758 10 0 FJAEMN CN1CCN(CCCN2c3ccccc3Sc3c(Cl)cccc32)CC1 ZINC000077285739 132178770 /nfs/dbraw/zinc/17/87/70/132178770.db2.gz FRPMPGQTRXUECE-UHFFFAOYSA-N 0 1 373.953 4.580 10 0 in-vitro FJAEMN COc1ccnc(CSc2nc3ccc(C(F)(F)F)cc3[nH]2)c1C ZINC000005116089 560200705 /nfs/dbraw/zinc/20/07/05/560200705.db2.gz CEXGUUCQSXKHRS-UHFFFAOYSA-N 0 1 353.369 4.586 10 0 in-vitro FJAEMN CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NCc2ccccn2)cc1 ZINC000011816657 207323633 /nfs/dbraw/zinc/32/36/33/207323633.db2.gz FEBLYLWTHIIFGC-NRFANRHFSA-N 0 1 360.505 4.732 10 0 FJAEMN Cc1cccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)n1 ZINC000012460120 207380385 /nfs/dbraw/zinc/38/03/85/207380385.db2.gz NVHMTJOKVLMLDM-HXUWFJFHSA-N 0 1 364.468 4.518 10 0 FJAEMN CCOc1cc2nccc(Nc3ccc(C(=O)OC)cc3)c2cc1OCC ZINC000053994683 221049414 /nfs/dbraw/zinc/04/94/14/221049414.db2.gz VRCPGTFJTPRYGC-UHFFFAOYSA-N 0 1 366.417 4.562 10 0 FJAEMN COc1cc2nccc(Nc3cc(NC(C)=O)ccc3Cl)c2cc1OC ZINC000065005323 221164036 /nfs/dbraw/zinc/16/40/36/221164036.db2.gz SEKYCWZODIKKCN-UHFFFAOYSA-N 0 1 371.824 4.607 10 0 FJAEMN CN1C[C@@H](c2ccccc2O)[C@H](c2cc(Cl)ccc2Br)C1 ZINC000065743344 221236187 /nfs/dbraw/zinc/23/61/87/221236187.db2.gz GSHVIOLHJDDSSY-GJZGRUSLSA-N 0 1 366.686 4.621 10 0 in-vitro FJAEMN Cc1cc(-c2nc3ccc(Cl)cc3[nH]2)ccc1I ZINC000226239580 209365750 /nfs/dbraw/zinc/36/57/50/209365750.db2.gz GCPLSWITCMMISR-UHFFFAOYSA-N 0 1 368.605 4.796 10 0 FJAEMN CC(C)c1ccc(O[C@@](C)(Cc2ccc(Cl)cc2)c2nn[nH]n2)cc1 ZINC000013604892 220078360 /nfs/dbraw/zinc/07/83/60/220078360.db2.gz HEVOMWVRCBZWPW-IBGZPJMESA-N 0 1 356.857 4.513 10 0 FJAEMN CN[C@@H](c1ccccc1I)c1c(C)cc(C)cc1C ZINC000035492442 207191560 /nfs/dbraw/zinc/19/15/60/207191560.db2.gz FOBBGLHELNSXRE-KRWDZBQOSA-N 0 1 365.258 4.525 10 0 FJAEMN CC(C)c1ccc(NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000009997010 207292508 /nfs/dbraw/zinc/29/25/08/207292508.db2.gz OMJYEDGKVITUJU-UHFFFAOYSA-N 0 1 350.506 4.703 10 0 FJAEMN CN[C@@H](c1cccc(C)c1)c1cc(Br)ccc1Br ZINC000035467315 208126643 /nfs/dbraw/zinc/12/66/43/208126643.db2.gz JWTIRVQEXFDXCB-HNNXBMFYSA-N 0 1 369.100 4.829 10 0 FJAEMN CCN[C@@H](c1ccc(Br)o1)c1ccc(Br)cc1 ZINC000035538807 208129771 /nfs/dbraw/zinc/12/97/71/208129771.db2.gz SDJKKUIHGHMDKW-CYBMUJFWSA-N 0 1 359.061 4.504 10 0 FJAEMN O=C(Nc1ccccc1N1CCCC1)c1cc(-c2cccc(Cl)c2)n[nH]1 ZINC000106048694 222381581 /nfs/dbraw/zinc/38/15/81/222381581.db2.gz KKALHLGSNPJDOE-UHFFFAOYSA-N 0 1 366.852 4.583 10 0 FJAEMN COc1ccccc1C(=O)Nc1c(C2CC2)n[nH]c1-c1ccc(C)cc1C ZINC000034794863 570557811 /nfs/dbraw/zinc/55/78/11/570557811.db2.gz QEYSZIQLNDPRBP-UHFFFAOYSA-N 0 1 361.445 4.832 10 0 FJAEMN NC(=O)c1ccc([C@@H]2CCCN2Cc2ccc(-c3ccccc3)s2)s1 ZINC000023251794 571237311 /nfs/dbraw/zinc/23/73/11/571237311.db2.gz FMGSVHSKOSENGX-INIZCTEOSA-N 0 1 368.527 4.913 10 0 FJAEMN Cc1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1 ZINC000226236431 209366367 /nfs/dbraw/zinc/36/63/67/209366367.db2.gz NHTWHQRDXVWLOG-UHFFFAOYSA-N 0 1 368.605 4.796 10 0 FJAEMN C[C@H](N[C@@H](C)c1cccc(Cl)c1)C(=O)Nc1cccc2ncccc21 ZINC000115551465 209341859 /nfs/dbraw/zinc/34/18/59/209341859.db2.gz HFLUYXICAKBDLY-KBPBESRZSA-N 0 1 353.853 4.566 10 0 FJAEMN Cc1ccccc1-c1ncc(CN2CCC[C@@H](Nc3ccccc3)C2)cn1 ZINC000012308640 207359190 /nfs/dbraw/zinc/35/91/90/207359190.db2.gz PFRYBMOBQDWTEM-OAQYLSRUSA-N 0 1 358.489 4.529 10 0 FJAEMN CN[C@H](c1ccc(Br)cc1)c1cc(Br)ccc1F ZINC000035462568 208126895 /nfs/dbraw/zinc/12/68/95/208126895.db2.gz GIVASWVMYZKLDJ-CQSZACIVSA-N 0 1 373.063 4.660 10 0 FJAEMN CN[C@H](c1ccc(F)cc1)c1cc(Br)ccc1Br ZINC000035467330 208126953 /nfs/dbraw/zinc/12/69/53/208126953.db2.gz HTQFSBFKSGGSMC-CQSZACIVSA-N 0 1 373.063 4.660 10 0 FJAEMN Nc1c(NNc2ccccc2)ncnc1Nc1cc(Cl)cc(Cl)c1 ZINC000040700951 208264028 /nfs/dbraw/zinc/26/40/28/208264028.db2.gz IXDKZKSTLMAYRD-UHFFFAOYSA-N 0 1 361.236 4.548 10 0 FJAEMN CCN[C@H](c1ccc(Cl)s1)c1cc(Br)ccc1OC ZINC000051171630 221034823 /nfs/dbraw/zinc/03/48/23/221034823.db2.gz NUNZFIIIEWGZJO-AWEZNQCLSA-N 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4.660 10 0 FJAEMN CN[C@H](c1ccc(Br)cc1)c1ccc(Br)cc1F ZINC000035462557 208127098 /nfs/dbraw/zinc/12/70/98/208127098.db2.gz PMFBSCIDKJDQQG-CQSZACIVSA-N 0 1 373.063 4.660 10 0 FJAEMN Nc1c(NNc2ccccc2)ncnc1Nc1cc(Cl)ccc1Cl ZINC000040757426 208268765 /nfs/dbraw/zinc/26/87/65/208268765.db2.gz LTPHRVLLOIDDEB-UHFFFAOYSA-N 0 1 361.236 4.548 10 0 FJAEMN Cc1c(Cl)cccc1NC(=O)[C@@H](C)N[C@H](C)c1cccc(Cl)c1 ZINC000045643835 208335559 /nfs/dbraw/zinc/33/55/59/208335559.db2.gz ZGAQULIOYWWTEC-CHWSQXEVSA-N 0 1 351.277 4.980 10 0 FJAEMN COc1cccc([C@H](C)NC(=O)c2cc3c(s2)CN(C2CCCC2)C3)c1 ZINC000065238998 221184557 /nfs/dbraw/zinc/18/45/57/221184557.db2.gz ZZFOUDSOVVIVRQ-AWEZNQCLSA-N 0 1 370.518 4.506 10 0 FJAEMN CCCCOC(=O)c1ccc(NC(=O)[C@@H](CCCC)N2CCCCC2)cc1 ZINC000095936244 209086520 /nfs/dbraw/zinc/08/65/20/209086520.db2.gz YVXFZRGWIUTMIN-HXUWFJFHSA-N 0 1 374.525 4.627 10 0 FJAEMN CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NCc2ccncc2)cc1 ZINC000011817505 263368086 /nfs/dbraw/zinc/36/80/86/263368086.db2.gz 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