smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cccc2c1C(=O)c1c(OCc3ccccc3)cccc1C2=O ZINC000103243267 205989470 /nfs/dbraw/zinc/98/94/70/205989470.db2.gz GWEGIXNTOBSXBG-UHFFFAOYSA-N 0 0 356.377 4.244 1 10 FICFRN [O-]c1c(Cl)cc([C@@H]2C[NH2+]CCc3c(Cl)c(O)c(O)cc32)cc1Cl ZINC000027107184 204859550 /nfs/dbraw/zinc/85/95/50/204859550.db2.gz LBUCGEYLJXJMTP-JTQLQIEISA-N 0 0 374.651 4.041 1 10 FICFRN COc1ccc2c(c1)-c1nnc(-c3cccc(C(F)(F)F)c3)cc1C2=O ZINC000036241780 205008998 /nfs/dbraw/zinc/00/89/98/205008998.db2.gz BWEQEBUJVMCEEU-UHFFFAOYSA-N 0 0 356.303 4.382 1 10 FICFRN O=C(C(=O)c1ccccc1C(=O)N1CCCCC1)c1ccccc1Cl ZINC000040812660 205081697 /nfs/dbraw/zinc/08/16/97/205081697.db2.gz UGGJUDIWRCVBIA-UHFFFAOYSA-N 0 0 355.821 4.032 1 10 FICFRN COc1cc(-c2ccc(O)cc2)c(OC)c2oc3cc(O)c(O)cc3c21 ZINC000013382940 203882753 /nfs/dbraw/zinc/88/27/53/203882753.db2.gz LMJVXQOOTLMXHB-UHFFFAOYSA-N 0 0 352.342 4.387 1 10 in-vitro FICFRN O=C(c1n[nH]c2ccccc21)c1ccccc1NCc1ccc2n[nH]cc2c1 ZINC000040395418 205168326 /nfs/dbraw/zinc/16/83/26/205168326.db2.gz PFOPUBRYMLGYFO-UHFFFAOYSA-N 0 0 367.412 4.282 1 10 FICFRN COc1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@H]32)cc1[N+](=O)[O-] ZINC000013389152 206301662 /nfs/dbraw/zinc/30/16/62/206301662.db2.gz MDGJBZYEXRQXNJ-PJIJBLCYSA-N 0 0 367.361 4.338 1 10 FICFRN COc1cc2c(cc1C)[nH]c(Cl)c2/C=C1/C(=O)Nc2ccc(O)cc21 ZINC000006522237 204252744 /nfs/dbraw/zinc/25/27/44/204252744.db2.gz UIWDYTKMXZAVAX-VGOFMYFVSA-N 0 0 354.793 4.337 1 10 FICFRN CC(=O)N[C@H](c1ccco1)c1cc(Cl)c2ccc(Cl)nc2c1O ZINC000036388632 205014418 /nfs/dbraw/zinc/01/44/18/205014418.db2.gz JVJAWGCRXJZXIW-AWEZNQCLSA-N 0 0 351.189 4.066 3 10 FICFRN CC(C)=CCOc1ccc(C2=NN(C(C)=O)[C@@H](c3ccccc3)C2)c(O)c1 ZINC000064526686 205299368 /nfs/dbraw/zinc/29/93/68/205299368.db2.gz KYSYWSYEMSOXEN-OAQYLSRUSA-N 0 0 364.445 4.435 1 10 FICFRN COc1cc([C@H]2c3cccc4cccc(c43)[C@H]3CCC(=O)N32)cc(O)c1O ZINC000001654647 204016894 /nfs/dbraw/zinc/01/68/94/204016894.db2.gz XDONCFAHMRIQHS-IERDGZPVSA-N 0 0 361.397 4.026 1 10 FICFRN O=C1c2ccccc2C(=O)N1c1ccc(/C=C/c2ccc(O)c(O)c2)cc1 ZINC000045299228 205119077 /nfs/dbraw/zinc/11/90/77/205119077.db2.gz ZPSXLDRGOUALHZ-AATRIKPKSA-N 0 0 357.365 4.069 1 10 FICFRN CC(=O)O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 ZINC000064528086 205299547 /nfs/dbraw/zinc/29/95/47/205299547.db2.gz FNZIZWQXFYAOOE-IBGZPJMESA-N 0 0 358.434 4.081 1 10 biogenic,in-vitro FICFRN CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(F)cc3)c2C)C1=O ZINC000101955733 209232545 /nfs/dbraw/zinc/23/25/45/209232545.db2.gz UGRGUPFCKQNLBD-WOJGMQOQSA-N 0 0 368.408 4.424 1 10 FICFRN CNc1ccc(C2(c3ccc(NC)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000098084686 209204853 /nfs/dbraw/zinc/20/48/53/209204853.db2.gz ZLDNFPINCMVARU-UHFFFAOYSA-N 0 0 356.425 4.135 1 10 FICFRN Nc1nn(-c2nc3ccccc3s2)c(N)c1/N=N/c1ccc(F)cc1 ZINC000098082205 209204727 /nfs/dbraw/zinc/20/47/27/209204727.db2.gz VYLCUWHJURVXIX-QURGRASLSA-N 0 0 353.386 4.201 1 10 FICFRN CO[C@]12C(=C(c3ccccn3)C1c1ccccc1)C(=O)c1ccccc1C2=O ZINC000096934697 209162705 /nfs/dbraw/zinc/16/27/05/209162705.db2.gz CSPNPKODKGANTC-QPPBQGQZSA-N 0 0 367.404 4.087 1 10 FICFRN COc1ccc([C@H]2COc3c(ccc(O)c3O)C2)c2c1C=CC(C)(C)O2 ZINC000096902670 209159946 /nfs/dbraw/zinc/15/99/46/209159946.db2.gz KNTUHDQKUKWCPM-CYBMUJFWSA-N 0 0 354.402 4.009 1 10 FICFRN CCOC(=O)c1c(C)c(-c2ccccc2)sc1/N=N\N1CCOCC1 ZINC000045252881 208329744 /nfs/dbraw/zinc/32/97/44/208329744.db2.gz RCOGMGFFZKIOTH-VXPUYCOJSA-N 0 0 359.451 4.231 1 10 FICFRN CN(C)c1ccc(-c2nc3c(ccc4c3C(=O)c3ccccc3C4=O)[nH]2)cc1 ZINC000045388064 208333739 /nfs/dbraw/zinc/33/37/39/208333739.db2.gz ILPRDEDKIAQCMC-UHFFFAOYSA-N 0 0 367.408 4.071 1 10 in-vivo FICFRN CNC1=NC(=O)C(=Cc2c(C)n(Cc3ccccc3)c3ccccc23)S1 ZINC000073139193 208877032 /nfs/dbraw/zinc/87/70/32/208877032.db2.gz MTWBBYTWMXCZPJ-UNOMPAQXSA-N 0 0 361.470 4.188 1 10 FICFRN CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccccc3F)c2C)C1=O ZINC000101739894 209229618 /nfs/dbraw/zinc/22/96/18/209229618.db2.gz NCMWLXHCIGJQBD-GZTJUZNOSA-N 0 0 368.408 4.424 1 10 FICFRN CC(C)[C@@]1(C)N=C(c2ccc3c(c2)OCO3)C[C@H](c2ccccc2O)N1 ZINC000004729837 207043681 /nfs/dbraw/zinc/04/36/81/207043681.db2.gz SBFZWOPZJAQSEJ-UTKZUKDTSA-N 0 0 352.434 4.017 1 10 FICFRN CC(C)[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2cc(Cl)ccc2O)N1 ZINC000004729610 207043730 /nfs/dbraw/zinc/04/37/30/207043730.db2.gz SRVKWLXVSOAVPE-JXFKEZNVSA-N 0 0 372.852 4.280 1 10 FICFRN Cc1ccc(NN=C2c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000006426558 207141312 /nfs/dbraw/zinc/14/13/12/207141312.db2.gz CCUONORJTUMTFB-QURGRASLSA-N 0 0 350.422 4.360 1 10 FICFRN CCCCOc1cc(-n2c(C)cc3c2CC(C)(C)CC3=O)ccc1C(N)=O ZINC000036741098 208171155 /nfs/dbraw/zinc/17/11/55/208171155.db2.gz DMXDLBKSRUUPDF-UHFFFAOYSA-N 0 0 368.477 4.219 1 10 FICFRN CC1=NN(c2ccccc2)C(=O)/C1=C1\C=C(C)N(c2ccccc2)C(=O)O1 ZINC000029060994 136153603 /nfs/dbraw/zinc/15/36/03/136153603.db2.gz IWVIAQATQSFURE-VHEBQXMUSA-N 0 0 359.385 4.224 1 10 FICFRN CCCCC(=O)NC(NC(=O)CCCC)c1ccc(N(CC)CC)cc1 ZINC000095577410 209082753 /nfs/dbraw/zinc/08/27/53/209082753.db2.gz NXSGZPGJDDGAMJ-UHFFFAOYSA-N 0 0 361.530 4.144 1 10 FICFRN COc1ccc2c(c1Cl)CN1CN2Cc2c(Cl)c(OC)ccc21 ZINC000103179613 537021218 /nfs/dbraw/zinc/02/12/18/537021218.db2.gz ADANHKQAHUZHCC-UHFFFAOYSA-N 0 0 351.233 4.308 1 10 FICFRN CC(=O)O[C@@H](CC/C=C/c1ccc(O)cc1)CCc1ccc(O)c(O)c1 ZINC000064512333 560078568 /nfs/dbraw/zinc/07/85/68/560078568.db2.gz QSIWSPJKOPVWIU-GVTIMSHASA-N 0 0 356.418 4.161 1 10 biogenic,in-vitro FICFRN COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(F)cc3)c2C)C1=O ZINC000101690424 209228896 /nfs/dbraw/zinc/22/88/96/209228896.db2.gz BFNYWCBWRCTEMR-LICLKQGHSA-N 0 0 354.381 4.034 1 10 FICFRN CC(C)[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2cc(Cl)ccc2O)N1 ZINC000004729613 207042776 /nfs/dbraw/zinc/04/27/76/207042776.db2.gz SRVKWLXVSOAVPE-OXQOHEQNSA-N 0 0 372.852 4.280 1 10 FICFRN O=C1Nc2ccccc2/C1=C1/c2ccccc2N(CCc2ccccc2)C1=O ZINC000045385254 208331472 /nfs/dbraw/zinc/33/14/72/208331472.db2.gz NMBJRKKDFTVHND-QURGRASLSA-N 0 0 366.420 4.139 1 10 FICFRN O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1 ZINC000028821318 581099575 /nfs/dbraw/zinc/09/95/75/581099575.db2.gz FITGAYHGSUWBQP-VBNMPBEYSA-N 0 0 371.465 4.351 1 10 FICFRN Cc1ccc(NN=C2c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000102677849 209239812 /nfs/dbraw/zinc/23/98/12/209239812.db2.gz CCUONORJTUMTFB-DQRAZIAOSA-N 0 0 350.422 4.360 1 10 FICFRN Cc1cccc2c1nc1c(C)ccc([N+](=O)[O-])c1c2NCCC[N+](C)(C)[O-] ZINC000026506686 207916930 /nfs/dbraw/zinc/91/69/30/207916930.db2.gz RXQQWJKAVMXZPL-UHFFFAOYSA-N 0 0 368.437 4.289 1 10 FICFRN COc1ccc2nc3ccccc3c(NC(=S)NCc3ccco3)c2c1 ZINC000045287013 208330140 /nfs/dbraw/zinc/33/01/40/208330140.db2.gz ZTCJNZHZQFGGLI-UHFFFAOYSA-N 0 0 363.442 4.476 1 10 FICFRN CC(=O)O[C@H](CC/C=C/c1ccc(O)cc1)CCc1ccc(O)c(O)c1 ZINC000064504105 208615454 /nfs/dbraw/zinc/61/54/54/208615454.db2.gz QSIWSPJKOPVWIU-NLJSWGTCSA-N 0 0 356.418 4.161 1 10 biogenic,in-vitro FICFRN COc1cc([O-])c([C@@H]2CCCC[N@@H+]2C)c2oc(-c3ccccc3)cc(=O)c12 ZINC000005922310 207123228 /nfs/dbraw/zinc/12/32/28/207123228.db2.gz XLJBNMLKEZOFPM-HNNXBMFYSA-N 0 0 365.429 4.331 1 10 FICFRN CC(C)Oc1ccc(-c2cc(=O)c3c(O)c(O)c(OC(C)C)cc3o2)cc1 ZINC000103207992 209248366 /nfs/dbraw/zinc/24/83/66/209248366.db2.gz OZLAQEFGBIKBQU-UHFFFAOYSA-N 0 0 370.401 4.446 1 10 FICFRN CCOC(=O)c1[nH]c2ccc(Cl)cc2c1/N=N\N1CCSCC1 ZINC000102467834 209235898 /nfs/dbraw/zinc/23/58/98/209235898.db2.gz DZIWULKUNIZNMX-HNENSFHCSA-N 0 0 352.847 4.046 1 10 FICFRN CC(C)[C@@]1(C)N=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccccc2O)N1 ZINC000004729834 207042885 /nfs/dbraw/zinc/04/28/85/207042885.db2.gz SBFZWOPZJAQSEJ-UWJYYQICSA-N 0 0 352.434 4.017 1 10 FICFRN CC(=O)N[C@@H](c1ccco1)c1cc(Cl)c2ccc(Cl)nc2c1O ZINC000036380899 208159275 /nfs/dbraw/zinc/15/92/75/208159275.db2.gz JVJAWGCRXJZXIW-CQSZACIVSA-N 0 0 351.189 4.066 3 10 FICFRN CC(=O)O[C@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 ZINC000064528087 560078525 /nfs/dbraw/zinc/07/85/25/560078525.db2.gz FNZIZWQXFYAOOE-LJQANCHMSA-N 0 0 358.434 4.081 1 10 biogenic,in-vitro FICFRN COc1cc2c(cc1C)[nH]c(Cl)c2/C=C1\c2cc(O)ccc2N(C)C1=O ZINC000006522234 207144032 /nfs/dbraw/zinc/14/40/32/207144032.db2.gz GDHDTCVRELNOPC-OVCLIPMQSA-N 0 0 368.820 4.361 1 10 FICFRN CN(C)c1ccc2[nH]c(Cl)c(/C=C3\c4cc(O)ccc4N(C)C3=O)c2c1 ZINC000058576612 212012511 /nfs/dbraw/zinc/01/25/11/212012511.db2.gz AXGRAOHNMGUNCR-MHWRWJLKSA-N 0 0 367.836 4.110 1 10 FICFRN CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1ccccc1O ZINC000103175633 222323681 /nfs/dbraw/zinc/32/36/81/222323681.db2.gz VKSQWDYIDVONRW-SFHVURJKSA-N 0 0 366.442 4.252 1 10 FICFRN COc1c2c(=O)cc(-c3ccccc3)oc2cc([O-])c1[C@@H]1CCCC[N@@H+]1C ZINC000069482464 291081529 /nfs/dbraw/zinc/08/15/29/291081529.db2.gz RKSINLCJJKCDFI-HNNXBMFYSA-N 0 0 365.429 4.331 1 10 biogenic,in-vitro FICFRN COc1ccc2c(c1)/C(=C\c1c(Cl)[nH]c3ccc(N(C)C)cc13)C(=O)N2 ZINC000058591435 212012349 /nfs/dbraw/zinc/01/23/49/212012349.db2.gz IFCSEKSMYSYUCD-MHWRWJLKSA-N 0 0 367.836 4.389 1 10 FICFRN CC(=O)c1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000013762067 211058184 /nfs/dbraw/zinc/05/81/84/211058184.db2.gz RYVHHALBIZKVNF-UHFFFAOYSA-N 0 0 353.443 4.059 1 10 FICFRN CCOC(=O)c1c(C)n(Cc2ccccc2)c2c1-c1ccccc1C(=O)C2=O ZINC000006403648 210671365 /nfs/dbraw/zinc/67/13/65/210671365.db2.gz FPJGLEYOEDMWDB-UHFFFAOYSA-N 0 0 373.408 4.068 3 10 FICFRN CCCN1CCc2c3cc(CC)ccc3[nH]c2[C@H]1c1ccc(O)c(O)c1 ZINC000071294826 221340033 /nfs/dbraw/zinc/34/00/33/221340033.db2.gz NWFSXZUZRXELBU-JOCHJYFZSA-N 0 0 350.462 4.499 1 10 FICFRN COc1cc2c(cc1Cl)N1Cc3cc(OC)c(Cl)cc3N(C2)C1 ZINC000103179719 132236996 /nfs/dbraw/zinc/23/69/96/132236996.db2.gz DVVASCXPVNZDOT-UHFFFAOYSA-N 0 0 351.233 4.308 1 10 FICFRN CCCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(C)[C@H]31 ZINC000095554197 535283975 /nfs/dbraw/zinc/28/39/75/535283975.db2.gz RUGPNNUITLXLAI-NRFANRHFSA-N 0 0 361.445 4.104 1 10 FICFRN CONC1=NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 ZINC000000602044 210251873 /nfs/dbraw/zinc/25/18/73/210251873.db2.gz ZJFXWSPUWDWLPL-UVTDQMKNSA-N 0 0 362.495 4.109 1 10 FICFRN COc1cc([O-])c([C@H]2CCCC[N@@H+]2C)c2oc(-c3ccccc3)cc(=O)c12 ZINC000001653934 210179521 /nfs/dbraw/zinc/17/95/21/210179521.db2.gz XLJBNMLKEZOFPM-OAHLLOKOSA-N 0 0 365.429 4.331 1 10 FICFRN COc1ccc([C@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(O)c1O ZINC000015257355 291082169 /nfs/dbraw/zinc/08/21/69/291082169.db2.gz PPBISUGOQDBBEL-CYBMUJFWSA-N 0 0 354.402 4.009 1 10 endogenous,in-man FICFRN O=C(c1n[nH]c2ccccc21)c1ccccc1NCc1ccc2c[nH]nc2c1 ZINC000006718529 210230727 /nfs/dbraw/zinc/23/07/27/210230727.db2.gz OLDFNICSZFBDDX-UHFFFAOYSA-N 0 0 367.412 4.282 1 10 FICFRN COc1ccc(Cn2c3c(c4c2-c2ccccc2C4=O)C(=O)CCC3)cc1 ZINC000073314421 221563926 /nfs/dbraw/zinc/56/39/26/221563926.db2.gz WXZPMRFNTJNHPE-UHFFFAOYSA-N 0 0 357.409 4.275 1 10 FICFRN Cc1cc(-n2nc(N)c(/N=N/c3ccc(F)cc3)c2N)nc2ccccc12 ZINC000098084151 222227700 /nfs/dbraw/zinc/22/77/00/222227700.db2.gz ITNHZFNFKGOPSX-OCOZRVBESA-N 0 0 361.384 4.448 1 10 FICFRN O=C1N(c2ccccc2)c2ccccc2[C@]12NN=C(c1ccccc1)S2 ZINC000028824755 211500078 /nfs/dbraw/zinc/50/00/78/211500078.db2.gz AVHGVNUKOVLQOX-OAQYLSRUSA-N 0 0 357.438 4.216 1 10 FICFRN C[N@@H+]1CCCC[C@H]1c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000015114137 211122987 /nfs/dbraw/zinc/12/29/87/211122987.db2.gz BBZGOLNDVQZCIH-AWEZNQCLSA-N 0 0 351.402 4.028 1 10 in-vitro FICFRN CCS(=O)(=O)c1ccc(NN=C2C=CC(=O)c3ncccc32)c(OC)c1 ZINC000013544839 211039629 /nfs/dbraw/zinc/03/96/29/211039629.db2.gz JIVCISAVUBTQRK-MRCUWXFGSA-N 0 0 371.418 4.158 1 10 FICFRN CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccccc3)c2C)C1=O ZINC000013130250 211023981 /nfs/dbraw/zinc/02/39/81/211023981.db2.gz OJXKCHYJTIKQFA-PDGQHHTCSA-N 0 0 350.418 4.285 1 10 FICFRN C/C(=C\Cc1cc(O)ccc1O)CCc1c(C)c(O)c(O)c(C=O)c1C ZINC000001633255 210363831 /nfs/dbraw/zinc/36/38/31/210363831.db2.gz KTKUNEUPWDRROX-UUILKARUSA-N 0 0 356.418 4.060 1 10 FICFRN C[N@@H+]1CCCC[C@@H]1c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000015114135 210182315 /nfs/dbraw/zinc/18/23/15/210182315.db2.gz BBZGOLNDVQZCIH-CQSZACIVSA-N 0 0 351.402 4.028 1 10 in-vitro FICFRN Cc1ccc(Nc2nc(-c3cc(O)c(O)c(O)c3)nc3ccccc32)cc1 ZINC000058590795 212011780 /nfs/dbraw/zinc/01/17/80/212011780.db2.gz PMWPBOVBOHTGOA-UHFFFAOYSA-N 0 0 359.385 4.466 1 10 FICFRN COC(=O)c1c(C)c(OC)cc(O)c1CNc1cc(Cl)cc(Cl)c1 ZINC000028950808 211502853 /nfs/dbraw/zinc/50/28/53/211502853.db2.gz QGHGMCGERQIQAB-UHFFFAOYSA-N 0 0 370.232 4.415 1 10 FICFRN O=c1c2c(F)cccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1 ZINC000072139360 221418547 /nfs/dbraw/zinc/41/85/47/221418547.db2.gz IONQKKYVCSQQCK-VAWYXSNFSA-N 0 0 357.388 4.149 1 10 FICFRN CCCCCCOC(=O)[C@]12O[C@@]1(CC=C(C)C)C(=O)c1ccccc1C2=O ZINC000085592754 291080593 /nfs/dbraw/zinc/08/05/93/291080593.db2.gz CJQMUTAPINGEHF-VXKWHMMOSA-N 0 0 370.445 4.053 1 10 biogenic,in-vitro FICFRN CN(O)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 ZINC000013734170 211053272 /nfs/dbraw/zinc/05/32/72/211053272.db2.gz RZASQSVWWQRSFT-UVTDQMKNSA-N 0 0 362.495 4.279 1 10 FICFRN COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccccc3F)c2C)C1=O ZINC000101738776 222282496 /nfs/dbraw/zinc/28/24/96/222282496.db2.gz NPHPJKZQXBQOSY-MHWRWJLKSA-N 0 0 354.381 4.034 1 10 FICFRN Oc1ccccc1CN1CCN(Cc2ccccc2O)C1c1ccccc1 ZINC000019329285 210235574 /nfs/dbraw/zinc/23/55/74/210235574.db2.gz WAYSQYILMUUVIY-UHFFFAOYSA-N 0 0 360.457 4.114 1 10 FICFRN Cc1nccn1Cc1c2nc(CSc3ccccc3)n(C)c2ccc1O ZINC000064550014 212038268 /nfs/dbraw/zinc/03/82/68/212038268.db2.gz MABBYTQLPAWTME-UHFFFAOYSA-N 0 0 364.474 4.124 1 10 FICFRN O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1cccc(Cl)c1 ZINC000066258287 221242914 /nfs/dbraw/zinc/24/29/14/221242914.db2.gz SDCVFMLIVHISGW-UHFFFAOYSA-N 0 0 364.788 4.053 1 10 FICFRN CO[C@]12C(=C(c3ccccn3)C1c1ccccc1)C(=O)c1ccccc1C2=O ZINC000096934699 222143952 /nfs/dbraw/zinc/14/39/52/222143952.db2.gz CSPNPKODKGANTC-URXFXBBRSA-N 0 0 367.404 4.087 1 10 FICFRN CC(C)[C@]1(C)N=C(c2ccc3c(c2)OCO3)C[C@H](c2ccccc2O)N1 ZINC000004729838 219602201 /nfs/dbraw/zinc/60/22/01/219602201.db2.gz SBFZWOPZJAQSEJ-DYESRHJHSA-N 0 0 352.434 4.017 1 10 FICFRN Cc1cc(C2=NNC(=NC3CC3)SC2)c(C)n1-c1ccc(C)c(C)c1 ZINC000007141002 219792654 /nfs/dbraw/zinc/79/26/54/219792654.db2.gz WOOZBUBGMIFTNL-UHFFFAOYSA-N 0 0 352.507 4.270 3 10 FICFRN CCS(=O)(=O)c1ccc(OC)c(NN=C2C=CC(=O)c3ncccc32)c1 ZINC000013544841 220072370 /nfs/dbraw/zinc/07/23/70/220072370.db2.gz FGANNBMGTBZWGA-QZQOTICOSA-N 0 0 371.418 4.158 1 10 FICFRN CCCC[NH2+]Cc1cc(C(C)(C)C)cc(I)c1[O-] ZINC000027858341 220548335 /nfs/dbraw/zinc/54/83/35/220548335.db2.gz IRHMAWYHKJFRSN-UHFFFAOYSA-N 0 0 361.267 4.184 1 10 FICFRN Oc1cc(-c2nc3ccccc3c(NCc3ccccc3)n2)cc(O)c1O ZINC000058583398 221121443 /nfs/dbraw/zinc/12/14/43/221121443.db2.gz RAWHJJQYDORXAN-UHFFFAOYSA-N 0 0 359.385 4.026 1 10 FICFRN COc1cc(-c2c3[nH]c4ccccc4c3cc3c2C(=O)OC3)cc(O)c1O ZINC000064750310 221151316 /nfs/dbraw/zinc/15/13/16/221151316.db2.gz NCQBOTTUNDDRNQ-UHFFFAOYSA-N 0 0 361.353 4.078 1 10 FICFRN CC(=O)N1N=C(c2ccc(-n3c(C)ccc3C)cc2)O[C@H]1c1ccccc1 ZINC000103191208 222324714 /nfs/dbraw/zinc/32/47/14/222324714.db2.gz IWPFEYVXDARLFX-QFIPXVFZSA-N 0 0 359.429 4.333 1 10 FICFRN CC(=O)c1cccc2c1C(=O)c1cccc(OCc3ccccc3)c1C2=O ZINC000103243264 222328417 /nfs/dbraw/zinc/32/84/17/222328417.db2.gz UDMJRGPNLHPJHR-UHFFFAOYSA-N 0 0 356.377 4.244 1 10 FICFRN CC(=O)N1N=C(c2cc3ccccc3nc2C)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000103273615 222330878 /nfs/dbraw/zinc/33/08/78/222330878.db2.gz XDKVLTWYZHQKLY-HSZRJFAPSA-N 0 0 372.472 4.307 1 10 FICFRN CC(C)(C)CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O ZINC000013735413 220092211 /nfs/dbraw/zinc/09/22/11/220092211.db2.gz UQHPIGQZXWZJOH-UHFFFAOYSA-N 0 0 359.422 4.009 1 10 FICFRN Cc1cc(C2=NN(C(=O)c3ccncc3)[C@H](c3ccccc3)C2)ccc1O ZINC000035013070 220772727 /nfs/dbraw/zinc/77/27/27/220772727.db2.gz NRMJLPBCZDCGBQ-FQEVSTJZSA-N 0 0 357.413 4.087 1 10 FICFRN CCCN1CCc2c3cc(CC)ccc3[nH]c2[C@@H]1c1ccc(O)c(O)c1 ZINC000071294825 221340182 /nfs/dbraw/zinc/34/01/82/221340182.db2.gz NWFSXZUZRXELBU-QFIPXVFZSA-N 0 0 350.462 4.499 1 10 FICFRN CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)C1=NNC(=O)c1ccncc1 ZINC000096901233 222136661 /nfs/dbraw/zinc/13/66/61/222136661.db2.gz SFWCQALOLWIKBC-OCOZRVBESA-N 0 0 373.416 4.369 1 10 FICFRN CO[C@@]12C(=C(c3ccccn3)C1c1ccccc1)C(=O)c1ccccc1C2=O ZINC000096934698 222142452 /nfs/dbraw/zinc/14/24/52/222142452.db2.gz CSPNPKODKGANTC-ZJSXRUAMSA-N 0 0 367.404 4.087 1 10 FICFRN CCOc1ccc(N(C)Cc2cc(=O)oc3ccc(OCC)cc23)cc1 ZINC000006743152 219765029 /nfs/dbraw/zinc/76/50/29/219765029.db2.gz ZCVYNQQMMAXNGS-UHFFFAOYSA-N 0 0 353.418 4.227 3 10 FICFRN COc1ccc2c(c1)C(=O)c1cc(-c3cccc(C(F)(F)F)c3)nnc1-2 ZINC000013743563 220092073 /nfs/dbraw/zinc/09/20/73/220092073.db2.gz YWTWKPBBWASJFY-UHFFFAOYSA-N 0 0 356.303 4.382 1 10 FICFRN CN(C)/C=C/c1nc(-c2ccccc2)cc2c1C(=O)c1ccccc1C2=O ZINC000096934759 222143785 /nfs/dbraw/zinc/14/37/85/222143785.db2.gz CVFZXSFQTLTVKF-OUKQBFOZSA-N 0 0 354.409 4.056 1 10 FICFRN C/C(=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C)c1ccc(Cl)cc1 ZINC000103020943 222319927 /nfs/dbraw/zinc/31/99/27/222319927.db2.gz CVWOVBSWYMPGIY-BOPFTXTBSA-N 0 0 355.781 4.444 1 10 FICFRN CCCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(C)[C@@H]31 ZINC000095554196 535285007 /nfs/dbraw/zinc/28/50/07/535285007.db2.gz RUGPNNUITLXLAI-OAQYLSRUSA-N 0 0 361.445 4.104 1 10 FICFRN CO[C@@]12C(=C(c3ccccn3)C1c1ccccc1)C(=O)c1ccccc1C2=O ZINC000096934700 222144126 /nfs/dbraw/zinc/14/41/26/222144126.db2.gz CSPNPKODKGANTC-XUZZJYLKSA-N 0 0 367.404 4.087 1 10 FICFRN Nc1nn(-c2nc3ccc(F)cc3s2)c(N)c1/N=N/c1ccc(F)cc1 ZINC000098082208 222227027 /nfs/dbraw/zinc/22/70/27/222227027.db2.gz UXSAFFXXBVXODU-GHVJWSGMSA-N 0 0 371.376 4.340 1 10 FICFRN CN(C)/C=C/c1nc(-c2ccc(F)cc2)cc2c1C(=O)c1ccccc1C2=O ZINC000096934761 222143677 /nfs/dbraw/zinc/14/36/77/222143677.db2.gz ZKLWSMYCYYKPNP-VAWYXSNFSA-N 0 0 372.399 4.195 1 10 FICFRN Cc1ccc(NC(=O)CN2c3ccccc3C(N=NC(N)=S)C2=O)cc1 ZINC000103108453 222320822 /nfs/dbraw/zinc/32/08/22/222320822.db2.gz HCISABJHKXKDMN-QURGRASLSA-N 0 0 367.434 4.242 1 10 FICFRN O=C1c2ccccc2-c2nnc(COc3ccc(C(F)(F)F)cc3)cc21 ZINC000014970101 220136695 /nfs/dbraw/zinc/13/66/95/220136695.db2.gz KCCJCSCMDDBSEB-UHFFFAOYSA-N 0 0 356.303 4.286 1 10 FICFRN CSc1ccc(C2=C(c3ccc(O)c(O)c3)C(=O)N3CCC[C@@H]3C2)cc1 ZINC000029404623 220601559 /nfs/dbraw/zinc/60/15/59/220601559.db2.gz NXPXNHYSKFMLOB-OAHLLOKOSA-N 0 0 367.470 4.125 1 10 FICFRN COC(=O)c1cc(/N=N/c2c(C)[nH]c3ccccc32)cc(C(=O)OC)c1 ZINC000101761024 222284318 /nfs/dbraw/zinc/28/43/18/222284318.db2.gz IFOLSFOOWQDBTN-QURGRASLSA-N 0 0 351.362 4.465 1 10 FICFRN O=c1cc(O)n(-c2ccccc2)n1/C(=C/c1ccccc1)c1ccccc1 ZINC000102979816 222316544 /nfs/dbraw/zinc/31/65/44/222316544.db2.gz CJSGWAAGUVCPFG-LTGZKZEYSA-N 0 0 354.409 4.365 1 10 FICFRN COc1cc([C@@H]2c3cccc4cccc(c43)[C@@H]3CCC(=O)N32)cc(O)c1O ZINC000001654650 219414985 /nfs/dbraw/zinc/41/49/85/219414985.db2.gz XDONCFAHMRIQHS-HRAATJIYSA-N 0 0 361.397 4.026 1 10 FICFRN CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@@H]1c1ccccc1O ZINC000103175630 222322839 /nfs/dbraw/zinc/32/28/39/222322839.db2.gz VKSQWDYIDVONRW-GOSISDBHSA-N 0 0 366.442 4.252 1 10 FICFRN