smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)/C=C/c2oc3ccccc3c2Cl)c(O)c1 ZINC000004771065 181149702 /nfs/dbraw/zinc/14/97/02/181149702.db2.gz QURDEQOXYDXRBO-CMDGGOBGSA-N 0 1 312.752 4.996 50 30 DJEAMN Clc1cccc(Cl)c1C=NN=c1ccc2ccccc2[nH]1 ZINC000004982295 181183929 /nfs/dbraw/zinc/18/39/29/181183929.db2.gz MPVSYTVPEJTOII-VXLYETTFSA-N 0 1 316.191 4.988 50 30 DJEAMN S=c1[nH]nc(C2CCCCC2)n1N=Cc1cccc(Cl)c1 ZINC000005996171 181304121 /nfs/dbraw/zinc/30/41/21/181304121.db2.gz ZWYLPQIGXRPQIG-LICLKQGHSA-N 0 1 320.849 4.524 50 30 DJEAMN N#Cc1ccc(CN[C@@H](c2cccs2)c2ccc(F)cc2)cc1 ZINC000040002640 183027211 /nfs/dbraw/zinc/02/72/11/183027211.db2.gz SQUZNSNKYFVLEN-LJQANCHMSA-N 0 1 322.408 4.638 50 30 DJEAMN Cc1ccsc1CN(Cc1cn2ccccc2c1C#N)C(C)C ZINC000058415796 184115260 /nfs/dbraw/zinc/11/52/60/184115260.db2.gz XREBTIUYPHRWEE-UHFFFAOYSA-N 0 1 323.465 4.592 50 30 DJEAMN CCCCCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000004017604 519916697 /nfs/dbraw/zinc/91/66/97/519916697.db2.gz UTSZTKMBNCJJPW-ZZEZOPTASA-N 0 1 311.385 4.991 50 30 DJEAMN CC(C)c1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000001322049 563281642 /nfs/dbraw/zinc/28/16/42/563281642.db2.gz BHSPDYJZXWFFIB-XDHOZWIPSA-N 0 1 322.437 4.613 50 30 DJEAMN Cc1ccc2nc(NN=Cc3ccc(Cl)cc3)sc2c1 ZINC000098086919 563524768 /nfs/dbraw/zinc/52/47/68/563524768.db2.gz HCPBZHPMLYOVQN-MFOYZWKCSA-N 0 1 301.802 4.704 50 30 DJEAMN Cc1ccc2nc([N-][NH+]=Cc3ccc(Cl)cc3)sc2c1 ZINC000098086919 563524770 /nfs/dbraw/zinc/52/47/70/563524770.db2.gz HCPBZHPMLYOVQN-MFOYZWKCSA-N 0 1 301.802 4.704 50 30 DJEAMN Brc1ccc(/C=N\C2C3CC4CC(C3)CC2C4)cc1 ZINC000000247097 563581539 /nfs/dbraw/zinc/58/15/39/563581539.db2.gz NYVFMAXEXMZJCG-GRSHGNNSSA-N 0 1 318.258 4.693 50 30 DJEAMN CC(N=Nc1nc2ccccc2o1)c1ccc2ccccc2c1 ZINC000245246801 563881662 /nfs/dbraw/zinc/88/16/62/563881662.db2.gz OKTAXBZYYPFDIV-UHFFFAOYSA-N 0 1 301.349 4.817 50 30 DJEAMN CC(=[NH+][N-]c1nc2ccccc2o1)c1ccc2ccccc2c1 ZINC000245246801 563881666 /nfs/dbraw/zinc/88/16/66/563881666.db2.gz OKTAXBZYYPFDIV-UHFFFAOYSA-N 0 1 301.349 4.817 50 30 DJEAMN Cc1[nH]c2ccccc2c1C=NNc1nc2ccccc2s1 ZINC000005536630 181254500 /nfs/dbraw/zinc/25/45/00/181254500.db2.gz FSWWSQVVZRQJGZ-VCHYOVAHSA-N 0 1 306.394 4.532 50 30 DJEAMN Cc1[nH]c2ccccc2c1C=[NH+][N-]c1nc2ccccc2s1 ZINC000005536630 181254504 /nfs/dbraw/zinc/25/45/04/181254504.db2.gz FSWWSQVVZRQJGZ-VCHYOVAHSA-N 0 1 306.394 4.532 50 30 DJEAMN O/N=C1\C[C@H](c2ccccc2)Oc2c(Cl)cc(Cl)cc21 ZINC000006061970 181310206 /nfs/dbraw/zinc/31/02/06/181310206.db2.gz UEXCNFZLBCZQAR-QFGUUYLXSA-N 0 1 308.164 4.696 50 30 DJEAMN S=c1[nH]nc(C2CCCCC2)n1N=CC=Cc1ccccc1 ZINC000006228019 181321004 /nfs/dbraw/zinc/32/10/04/181321004.db2.gz VCVALGNZBFXITM-CVUDBVLYSA-N 0 1 312.442 4.536 50 30 DJEAMN C(#Cc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1 ZINC000022200063 182312837 /nfs/dbraw/zinc/31/28/37/182312837.db2.gz JTMFMEGQHWWIHS-UHFFFAOYSA-N 0 1 311.428 4.741 50 30 DJEAMN CCc1ccc(C(=O)C=CSc2nc3ccc(C)cc3[nH]2)cc1 ZINC000000068550 523876572 /nfs/dbraw/zinc/87/65/72/523876572.db2.gz OEFOUCPCKSVCJM-ZHACJKMWSA-N 0 1 322.433 4.922 50 30 DJEAMN Cc1nc2ccc(N=Cc3ccc(Cl)cc3Cl)cc2[nH]1 ZINC000003155701 563323017 /nfs/dbraw/zinc/32/30/17/563323017.db2.gz TZIAQGSVLDGDPN-QGMBQPNBSA-N 0 1 304.180 4.929 50 30 DJEAMN N#Cc1ccccc1CN(Cc1cccnc1)C1CCCCCC1 ZINC000063845042 563863693 /nfs/dbraw/zinc/86/36/93/563863693.db2.gz MUCXVZWHLJARSB-UHFFFAOYSA-N 0 1 319.452 4.678 50 30 DJEAMN CCCCCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000252462608 568413729 /nfs/dbraw/zinc/41/37/29/568413729.db2.gz UTSZTKMBNCJJPW-UHFFFAOYSA-N 0 1 311.385 4.991 50 30 DJEAMN C[C@@H](/N=C/c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2 ZINC000004154693 181079213 /nfs/dbraw/zinc/07/92/13/181079213.db2.gz NRLHTUREWHBFOH-IASSVUMPSA-N 0 1 312.413 4.619 50 30 DJEAMN Cc1ccc(/N=C/c2ccc(O)c(Br)c2)c(C)c1 ZINC000004739373 181145236 /nfs/dbraw/zinc/14/52/36/181145236.db2.gz RJTDBXGLHSJJPQ-RQZCQDPDSA-N 0 1 304.187 4.522 50 30 DJEAMN Fc1ccc(NN=C2c3ccccc3-c3ccccc32)c(F)c1 ZINC000004922532 181173750 /nfs/dbraw/zinc/17/37/50/181173750.db2.gz WUJJIJZGIUASLH-UHFFFAOYSA-N 0 1 306.315 4.810 50 30 DJEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2cccnc2c1 ZINC000013281330 563421206 /nfs/dbraw/zinc/42/12/06/563421206.db2.gz OPTRKIUBBHQFCB-AWQFTUOYSA-N 0 1 317.175 4.998 50 30 DJEAMN Cc1ccc(CN=Cc2nc(-c3ccccc3)[nH]c2Cl)cc1 ZINC000100141795 563566168 /nfs/dbraw/zinc/56/61/68/563566168.db2.gz PXVWRQXRCVAZKZ-UDWIEESQSA-N 0 1 309.800 4.658 50 30 DJEAMN FC(F)(F)c1cccc(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000003909589 181057310 /nfs/dbraw/zinc/05/73/10/181057310.db2.gz JAOMJTAYZBGQHR-DJKKODMXSA-N 0 1 321.327 4.761 50 30 DJEAMN Oc1ccc(C=NNc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000004991978 181186744 /nfs/dbraw/zinc/18/67/44/181186744.db2.gz JPKNJIWZTHAODX-REZTVBANSA-N 0 1 315.587 4.798 50 30 DJEAMN O/N=C1\C[C@@H](c2ccccc2)Oc2c(Cl)cc(Cl)cc21 ZINC000006061853 181310158 /nfs/dbraw/zinc/31/01/58/181310158.db2.gz UEXCNFZLBCZQAR-RAOBZKRQSA-N 0 1 308.164 4.696 50 30 DJEAMN C=CCN(CC=C)CCOc1c(Cl)cc(Cl)cc1Cl ZINC000020272361 182202632 /nfs/dbraw/zinc/20/26/32/182202632.db2.gz STUDRKNQIVYAFD-UHFFFAOYSA-N 0 1 320.647 4.700 50 30 DJEAMN CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3cccs3)ccc2O1 ZINC000585672034 563927470 /nfs/dbraw/zinc/92/74/70/563927470.db2.gz OMVURDVBYIJCOI-FNORWQNLSA-N 0 1 312.390 4.534 50 30 DJEAMN CC(C)(C)c1ccc(-c2[nH]c3ccccc3c(=O)c2C#N)cc1 ZINC000095346092 563931205 /nfs/dbraw/zinc/93/12/05/563931205.db2.gz RUOMYPVYYBGSBP-UHFFFAOYSA-N 0 1 302.377 4.777 50 30 DJEAMN Cc1c(/C=C/C(=O)c2ccc(C)cc2O)oc2cc(C)ccc12 ZINC000004026016 181063634 /nfs/dbraw/zinc/06/36/34/181063634.db2.gz JGYYXKJKMJZWPE-CMDGGOBGSA-N 0 1 306.361 4.960 50 30 biogenic DJEAMN CN=C(Nc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 ZINC000004039904 181065595 /nfs/dbraw/zinc/06/55/95/181065595.db2.gz XUIYQAOICIHZKP-UHFFFAOYSA-N 0 1 312.722 4.847 50 30 DJEAMN COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c(O)c1 ZINC000004910762 181172368 /nfs/dbraw/zinc/17/23/68/181172368.db2.gz DWILKFPZOKJXMT-XVNBXDOJSA-N 0 1 323.175 4.604 50 30 DJEAMN O/N=C(/c1ccc(F)cc1)[C@H]1C[C@H]1c1c(F)cccc1Cl ZINC000005670416 181270148 /nfs/dbraw/zinc/27/01/48/181270148.db2.gz JCXMNOYJSMDBBD-RFNQNWDASA-N 0 1 307.727 4.600 50 30 DJEAMN CCN(CC)[C@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 ZINC000058012638 184066523 /nfs/dbraw/zinc/06/65/23/184066523.db2.gz KKHXPSCMSLMWAT-SFHVURJKSA-N 0 1 302.462 4.667 50 30 DJEAMN S=c1[nH]nc(C2CCCCC2)n1N=Cc1ccccc1Cl ZINC000001306192 563281183 /nfs/dbraw/zinc/28/11/83/563281183.db2.gz QGMZQDSFJWFOAK-LICLKQGHSA-N 0 1 320.849 4.524 50 30 DJEAMN C=CC[C@@H]1CC=C[C@@H](C)N1Cc1nc(-c2ccc(C)o2)oc1C ZINC000011839318 563838094 /nfs/dbraw/zinc/83/80/94/563838094.db2.gz GDKJJUIYOHPGQQ-CZUORRHYSA-N 0 1 312.413 4.647 50 30 DJEAMN N#CC(C(=O)c1ccsc1)c1nc2cc(Cl)ccc2s1 ZINC000076606793 185026528 /nfs/dbraw/zinc/02/65/28/185026528.db2.gz DIXNCYUDMWNDEZ-SNVBAGLBSA-N 0 1 318.810 4.501 50 30 DJEAMN N#C[C@H](C(=O)c1ccsc1)c1nc2cc(Cl)ccc2s1 ZINC000076606793 185026531 /nfs/dbraw/zinc/02/65/31/185026531.db2.gz DIXNCYUDMWNDEZ-SNVBAGLBSA-N 0 1 318.810 4.501 50 30 DJEAMN N#Cc1c(-c2ccccc2)cc(-c2ccc3ccccc3c2)[nH]c1=O ZINC000004705400 181140346 /nfs/dbraw/zinc/14/03/46/181140346.db2.gz ZIIRXXYDIKHPEQ-UHFFFAOYSA-N 0 1 322.367 4.734 50 30 DJEAMN C[C@H](NCc1cccc(C#N)c1)c1ccc(Cl)cc1Cl ZINC000011040471 257254003 /nfs/dbraw/zinc/25/40/03/257254003.db2.gz HQTMYCQWOCMJHJ-NSHDSACASA-N 0 1 305.208 4.716 50 30 DJEAMN C=CCc1ccc(O[C@H](C)c2nc3cccc(C)c3[nH]2)c(OC)c1 ZINC000016903909 519141675 /nfs/dbraw/zinc/14/16/75/519141675.db2.gz CJXCGZCBAFDOKY-CQSZACIVSA-N 0 1 322.408 4.748 50 30 biogenic DJEAMN CN(Cc1ccsc1)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000032899548 563410342 /nfs/dbraw/zinc/41/03/42/563410342.db2.gz VRYCFBPORFMQHV-UHFFFAOYSA-N 0 1 318.445 4.919 50 30 DJEAMN FC(F)(F)c1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000004419355 181108179 /nfs/dbraw/zinc/10/81/79/181108179.db2.gz QVYLJANSOBKBCU-DJKKODMXSA-N 0 1 321.327 4.761 50 30 DJEAMN Brc1ccc(NC2=Nc3ccccc3SC2)cc1 ZINC000017200682 182080100 /nfs/dbraw/zinc/08/01/00/182080100.db2.gz HKLOWWYQKAHRSF-UHFFFAOYSA-N 0 1 319.227 4.697 50 30 DJEAMN Cc1c2cc(Cl)ccc2sc1CN=Nc1ccccn1 ZINC000004347655 256517109 /nfs/dbraw/zinc/51/71/09/256517109.db2.gz TVEJPJVNKBMZQZ-GIJQJNRQSA-N 0 1 301.802 4.704 50 30 DJEAMN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1 ZINC000000068950 563518594 /nfs/dbraw/zinc/51/85/94/563518594.db2.gz CPZLBYAFBYFGJB-UHFFFAOYSA-N 0 1 320.779 4.542 50 30 DJEAMN CCCCCCCCCC[C@H](N)C(=O)c1ccc(OC)cc1 ZINC000104144236 563562432 /nfs/dbraw/zinc/56/24/32/563562432.db2.gz MJIKXQHHYCEVPJ-SFHVURJKSA-N 0 1 305.462 4.736 50 30 DJEAMN Cc1nc(NN=Cc2ccccc2Cl)cc(-c2ccccc2)n1 ZINC000004595543 181129073 /nfs/dbraw/zinc/12/90/73/181129073.db2.gz SSOSVQKJDRQIRH-UDWIEESQSA-N 0 1 322.799 4.551 50 30 DJEAMN Oc1ccc2ccccc2c1C=NN=c1ccc2ccccc2[nH]1 ZINC000004678236 181135134 /nfs/dbraw/zinc/13/51/34/181135134.db2.gz TWWDFHURQFXRJN-FYJGNVAPSA-N 0 1 313.360 4.540 50 30 DJEAMN Cc1cc(NN=Cc2ccccc2Cl)nc(-c2ccccc2)n1 ZINC000004947383 181177916 /nfs/dbraw/zinc/17/79/16/181177916.db2.gz LPFYSFMUGNXEQK-UDWIEESQSA-N 0 1 322.799 4.551 50 30 DJEAMN CC(=NNc1c(Cl)cc(Cl)cc1Cl)c1ccccn1 ZINC000005370541 181235130 /nfs/dbraw/zinc/23/51/30/181235130.db2.gz UGFNOEJBAOQWEC-QGMBQPNBSA-N 0 1 314.603 4.878 50 30 DJEAMN O/N=C(/c1ccc(F)cc1)[C@@H]1C[C@H]1c1c(F)cccc1Cl ZINC000005670419 181270155 /nfs/dbraw/zinc/27/01/55/181270155.db2.gz JCXMNOYJSMDBBD-XLYAEEFZSA-N 0 1 307.727 4.600 50 30 DJEAMN FC(F)(F)c1ccccc1C=NNc1nc2ccccc2s1 ZINC000006222259 181321040 /nfs/dbraw/zinc/32/10/40/181321040.db2.gz POSIHCSCLCOONB-DJKKODMXSA-N 0 1 321.327 4.761 50 30 DJEAMN Cc1ccc(-c2cc(-c3ccc(C)cc3C)c(C#N)c(=O)[nH]2)cc1 ZINC000013920204 181909679 /nfs/dbraw/zinc/90/96/79/181909679.db2.gz KTBUEFNCPBUYKA-UHFFFAOYSA-N 0 1 314.388 4.506 50 30 DJEAMN C=CCOc1ccc(CN(C)[C@H](C)c2ccccn2)cc1CC=C ZINC000055575370 519034299 /nfs/dbraw/zinc/03/42/99/519034299.db2.gz FISZJZUVLQLOIT-QGZVFWFLSA-N 0 1 322.452 4.568 50 30 DJEAMN C#CCN(Cc1nc(-c2ccccc2C)oc1C)C1CCCCC1 ZINC000014965749 563839425 /nfs/dbraw/zinc/83/94/25/563839425.db2.gz NIWYRCXSEPVCLK-UHFFFAOYSA-N 0 1 322.452 4.726 50 30 DJEAMN Oc1ccc2ccccc2c1C=NNc1nc2ccccc2s1 ZINC000004480721 563960155 /nfs/dbraw/zinc/96/01/55/563960155.db2.gz OEIQOKPNLCRCFM-YBFXNURJSA-N 0 1 319.389 4.601 50 30 DJEAMN N#Cc1c(=O)[nH]c(-c2cccs2)cc1-c1ccc(Cl)cc1 ZINC000003623364 181042451 /nfs/dbraw/zinc/04/24/51/181042451.db2.gz IWIZJXPOCCACCY-UHFFFAOYSA-N 0 1 312.781 4.708 50 30 DJEAMN C[C@H](/N=C/c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2 ZINC000004154692 181079216 /nfs/dbraw/zinc/07/92/16/181079216.db2.gz NRLHTUREWHBFOH-CLOZSRMNSA-N 0 1 312.413 4.619 50 30 DJEAMN Clc1ccc(CN=Nc2ccc3ccccc3n2)c(Cl)c1 ZINC000004663503 181133518 /nfs/dbraw/zinc/13/35/18/181133518.db2.gz IVVMVDMZHKLGLV-VXLYETTFSA-N 0 1 316.191 4.988 50 30 DJEAMN C=CCOc1ccc(CN(C)[C@@H](C)c2ccccn2)cc1CC=C ZINC000055575369 519033099 /nfs/dbraw/zinc/03/30/99/519033099.db2.gz FISZJZUVLQLOIT-KRWDZBQOSA-N 0 1 322.452 4.568 50 30 DJEAMN CCCCCCCCCCc1c(O)c2ccccc2[nH]c1=O ZINC000002105684 563914071 /nfs/dbraw/zinc/91/40/71/563914071.db2.gz DKXUWTUCWZPLQF-UHFFFAOYSA-N 0 1 301.430 4.917 50 30 biogenic DJEAMN N#CCc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000000067102 563212878 /nfs/dbraw/zinc/21/28/78/563212878.db2.gz JZKGIRVWONVQMJ-DJKKODMXSA-N 0 1 305.164 4.516 50 30 DJEAMN Oc1c(Cl)cc(Cl)cc1/C=N/Cc1ccc(Cl)cc1 ZINC000000067479 563212923 /nfs/dbraw/zinc/21/29/23/563212923.db2.gz MEOKIEJUGIKDEY-QGMBQPNBSA-N 0 1 314.599 4.972 50 30 DJEAMN CCCCCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000012403573 563368469 /nfs/dbraw/zinc/36/84/69/563368469.db2.gz UTSZTKMBNCJJPW-CZIZESTLSA-N 0 1 311.385 4.991 50 30 DJEAMN O=CCC(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000100469506 563550851 /nfs/dbraw/zinc/55/08/51/563550851.db2.gz DAQRGWSMQMXBNX-VOTSOKGWSA-N 0 1 323.175 4.827 50 30 DJEAMN N#Cc1ccc(CN2CCC(Cc3ccccc3)CC2)c(Cl)c1 ZINC000000269294 563583365 /nfs/dbraw/zinc/58/33/65/563583365.db2.gz AZZALBCBKUYWLE-UHFFFAOYSA-N 0 1 324.855 4.666 50 30 DJEAMN O/N=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 ZINC000000138445 563740594 /nfs/dbraw/zinc/74/05/94/563740594.db2.gz DDTOPKBJUZVLHL-CGOBSMCZSA-N 0 1 323.192 4.792 50 30 DJEAMN C=CCN(CCc1ccccc1)Cc1nc2ccccc2s1 ZINC000060168336 563819982 /nfs/dbraw/zinc/81/99/82/563819982.db2.gz JQBZDHCSXOXXAQ-UHFFFAOYSA-N 0 1 308.450 4.527 50 30 DJEAMN C=CCC1(CC=C)CCCC[N@H+]1Cc1nc(-c2ccccc2)no1 ZINC000012763072 563838794 /nfs/dbraw/zinc/83/87/94/563838794.db2.gz OKZSUTYTMUMSMX-UHFFFAOYSA-N 0 1 323.440 4.614 50 30 DJEAMN CN=C(Nc1cccc(C(F)(F)F)c1)c1cc(C)cc(C)c1 ZINC000013285694 563929224 /nfs/dbraw/zinc/92/92/24/563929224.db2.gz ZAYTYRGLUZPFRU-UHFFFAOYSA-N 0 1 306.331 4.620 50 30 DJEAMN N#CC(C(=O)c1ccsc1)c1nc2cc(Cl)ccc2s1 ZINC000076606790 185026429 /nfs/dbraw/zinc/02/64/29/185026429.db2.gz DIXNCYUDMWNDEZ-JTQLQIEISA-N 0 1 318.810 4.501 50 30 DJEAMN N#C[C@@H](C(=O)c1ccsc1)c1nc2cc(Cl)ccc2s1 ZINC000076606790 185026431 /nfs/dbraw/zinc/02/64/31/185026431.db2.gz DIXNCYUDMWNDEZ-JTQLQIEISA-N 0 1 318.810 4.501 50 30 DJEAMN Cc1ccc(/C=N/CCc2csc(-c3ccccc3)n2)cc1 ZINC000082238075 185174378 /nfs/dbraw/zinc/17/43/78/185174378.db2.gz OHOVVRHTARQNAY-DEDYPNTBSA-N 0 1 306.434 4.780 50 30 DJEAMN Clc1ccc(C=NNc2nc3ccccc3o2)c(Cl)c1 ZINC000003909445 181057614 /nfs/dbraw/zinc/05/76/14/181057614.db2.gz DVHWKIHPMFKDGI-CAOOACKPSA-N 0 1 306.152 4.581 50 30 DJEAMN N#Cc1ccc(CN[C@H](c2cccs2)c2ccc(F)cc2)cc1 ZINC000040002641 183027338 /nfs/dbraw/zinc/02/73/38/183027338.db2.gz SQUZNSNKYFVLEN-IBGZPJMESA-N 0 1 322.408 4.638 50 30 DJEAMN C[C@@H](NCc1cccc(C#N)c1)c1ccc(Cl)cc1Cl ZINC000011040474 257253997 /nfs/dbraw/zinc/25/39/97/257253997.db2.gz HQTMYCQWOCMJHJ-LLVKDONJSA-N 0 1 305.208 4.716 50 30 DJEAMN CCCCCCCCCC[C@@H](N)C(=O)c1ccc(OC)cc1 ZINC000104144239 563562491 /nfs/dbraw/zinc/56/24/91/563562491.db2.gz MJIKXQHHYCEVPJ-GOSISDBHSA-N 0 1 305.462 4.736 50 30 DJEAMN CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2ccccc2O)c1 ZINC000001953805 563886125 /nfs/dbraw/zinc/88/61/25/563886125.db2.gz KFBVMXGVKKLWKW-VXLYETTFSA-N 0 1 303.789 4.799 50 30 DJEAMN Cc1ccc(-c2cc(-c3ccccc3Cl)[nH]c(=O)c2C#N)cc1 ZINC000004002337 181061416 /nfs/dbraw/zinc/06/14/16/181061416.db2.gz UVUFOWYQAYOLAZ-UHFFFAOYSA-N 0 1 320.779 4.542 50 30 DJEAMN COc1ccc(C(=O)/C=C/c2oc3cc(C)ccc3c2C)c(O)c1 ZINC000004012698 181062373 /nfs/dbraw/zinc/06/23/73/181062373.db2.gz PIBCCHFCJFFQPW-CMDGGOBGSA-N 0 1 322.360 4.660 50 30 biogenic DJEAMN S=c1[nH]nc(C2CCCCC2)n1N=Cc1ccc(Cl)cc1 ZINC000004898928 181170477 /nfs/dbraw/zinc/17/04/77/181170477.db2.gz HUCLVAVFELXLDO-LICLKQGHSA-N 0 1 320.849 4.524 50 30 DJEAMN c1ccc([N-][NH+]=C(Nc2ccccc2)Nc2ccccc2)cc1 ZINC000004421241 526482264 /nfs/dbraw/zinc/48/22/64/526482264.db2.gz IIKIDHJZPRTCEK-UHFFFAOYSA-N 0 1 302.381 4.594 50 30 DJEAMN C[C@@H](/N=C\c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2 ZINC000100092798 563555317 /nfs/dbraw/zinc/55/53/17/563555317.db2.gz NRLHTUREWHBFOH-RFYGJZHMSA-N 0 1 312.413 4.619 50 30 DJEAMN Oc1cccc2sc(/N=C/c3c(O)ccc4ccccc43)nc21 ZINC000000138939 563572554 /nfs/dbraw/zinc/57/25/54/563572554.db2.gz DTEBBJIEEYVVNJ-VXLYETTFSA-N 0 1 320.373 4.611 50 30 DJEAMN COc1ccc([C@H]2CCCCCN2Cc2ccccc2C#N)cc1 ZINC000057620330 563942164 /nfs/dbraw/zinc/94/21/64/563942164.db2.gz PBKIMWXEFMIOID-OAQYLSRUSA-N 0 1 320.436 4.684 50 30 DJEAMN CC(=NNc1cccc(Cl)n1)c1ccc(Cl)cc1Cl ZINC000005621283 181264426 /nfs/dbraw/zinc/26/44/26/181264426.db2.gz ICKKBOVPNNQIBG-QGMBQPNBSA-N 0 1 314.603 4.878 50 30 DJEAMN C=CCc1ccc(O[C@@H](C)c2nc3cccc(C)c3[nH]2)c(OC)c1 ZINC000016903907 519140874 /nfs/dbraw/zinc/14/08/74/519140874.db2.gz CJXCGZCBAFDOKY-AWEZNQCLSA-N 0 1 322.408 4.748 50 30 biogenic DJEAMN Cc1cc(C)c(O)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000000300595 563586940 /nfs/dbraw/zinc/58/69/40/563586940.db2.gz KUMHKXGDFOMVKL-CNHKJKLMSA-N 0 1 310.180 4.772 50 30 DJEAMN Cc1ccc(C(=O)C=CSc2nc3ccc(C)cc3[nH]2)cc1 ZINC000008648682 563348520 /nfs/dbraw/zinc/34/85/20/563348520.db2.gz LZXWMNJCTGTACQ-MDZDMXLPSA-N 0 1 308.406 4.668 50 30 DJEAMN Brc1ccc(/C=N/C2C3CC4CC(C3)CC2C4)cc1 ZINC000100056095 563539653 /nfs/dbraw/zinc/53/96/53/563539653.db2.gz NYVFMAXEXMZJCG-VXLYETTFSA-N 0 1 318.258 4.693 50 30 DJEAMN N#Cc1c(=O)[nH]c(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1 ZINC000001403323 563818507 /nfs/dbraw/zinc/81/85/07/563818507.db2.gz GRSMFZMBUBGBGJ-UHFFFAOYSA-N 0 1 324.742 4.785 50 30 DJEAMN O/N=C(/c1ccc(F)cc1)[C@@H]1C[C@@H]1c1c(F)cccc1Cl ZINC000013143095 563929313 /nfs/dbraw/zinc/92/93/13/563929313.db2.gz JCXMNOYJSMDBBD-PYHFRIFQSA-N 0 1 307.727 4.600 50 30 DJEAMN CCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1 ZINC000100730598 563962082 /nfs/dbraw/zinc/96/20/82/563962082.db2.gz HRFNCVKOUIZYTL-UHFFFAOYSA-N 0 1 312.409 4.972 50 30 DJEAMN CCCN(/C=N/c1sc2c(c1C#N)CCCCC2)CCC ZINC000100795535 563454025 /nfs/dbraw/zinc/45/40/25/563454025.db2.gz LOZVQUBWZGODMC-CPNJWEJPSA-N 0 1 303.475 4.670 50 30 DJEAMN Cc1ccc([C@H](NCc2cccc(C#N)c2)c2ccccc2)cc1 ZINC000025410062 563788009 /nfs/dbraw/zinc/78/80/09/563788009.db2.gz APCOOVACWQNOEO-JOCHJYFZSA-N 0 1 312.416 4.746 50 30 DJEAMN C(=N/Cc1ccccc1)\c1ccc(OCc2ccccc2)cc1 ZINC000001228367 563802799 /nfs/dbraw/zinc/80/27/99/563802799.db2.gz JLMBHPFCNXNUQQ-CJLVFECKSA-N 0 1 301.389 4.885 50 30 DJEAMN CC(=O)c1cccc(N=Cc2cc(Cl)cc(Cl)c2O)c1 ZINC000252462705 563915330 /nfs/dbraw/zinc/91/53/30/563915330.db2.gz VNAYYFPJOUJOGK-UHFFFAOYSA-N 0 1 308.164 4.652 50 30 DJEAMN FC(F)(F)c1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000252626088 563919232 /nfs/dbraw/zinc/91/92/32/563919232.db2.gz QVYLJANSOBKBCU-UHFFFAOYSA-N 0 1 321.327 4.761 50 30 DJEAMN Cc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1 ZINC000013126883 563929214 /nfs/dbraw/zinc/92/92/14/563929214.db2.gz FDTFHKCLUYOHHY-CAOOACKPSA-N 0 1 324.605 4.867 50 30 DJEAMN N#Cc1ccccc1-c1ccc(-c2nc[nH]c2-c2ccccc2)o1 ZINC000065375792 184331636 /nfs/dbraw/zinc/33/16/36/184331636.db2.gz FQSNLVJDOXAWSA-UHFFFAOYSA-N 0 1 311.344 4.875 50 30 DJEAMN C=CCOc1ccccc1CN1CC=C(c2ccc(F)cc2)CC1 ZINC000004986185 563450375 /nfs/dbraw/zinc/45/03/75/563450375.db2.gz UCLUZWZGIDPAFK-UHFFFAOYSA-N 0 1 323.411 4.680 50 30 DJEAMN Oc1c(Cl)cc(Br)cc1/C=N/c1ccccc1 ZINC000000226616 563579663 /nfs/dbraw/zinc/57/96/63/563579663.db2.gz WXKOVRUAIGZZHB-LZYBPNLTSA-N 0 1 310.578 4.559 50 30 DJEAMN O/N=C(/c1ccc(F)cc1)[C@H]1C[C@@H]1c1c(F)cccc1Cl ZINC000013143096 563929282 /nfs/dbraw/zinc/92/92/82/563929282.db2.gz JCXMNOYJSMDBBD-ZXXLURAQSA-N 0 1 307.727 4.600 50 30 DJEAMN Cc1[nH]c2ccc(C)cc2c1C=[NH+][N-]c1nc2ccccc2s1 ZINC000005101077 563959640 /nfs/dbraw/zinc/95/96/40/563959640.db2.gz NOVJVTWSDIFOFF-VXLYETTFSA-N 0 1 320.421 4.840 50 30 DJEAMN Cc1[nH]c2ccc(C)cc2c1C=NNc1nc2ccccc2s1 ZINC000005101077 563959642 /nfs/dbraw/zinc/95/96/42/563959642.db2.gz NOVJVTWSDIFOFF-VXLYETTFSA-N 0 1 320.421 4.840 50 30 DJEAMN CCOc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000086040929 563521715 /nfs/dbraw/zinc/52/17/15/563521715.db2.gz GGHBRFNYONCUEI-GIJQJNRQSA-N 0 1 310.180 4.848 50 30 DJEAMN Oc1ccccc1CN=Nc1c(Cl)cc(Cl)cc1Cl ZINC000004837985 181160138 /nfs/dbraw/zinc/16/01/38/181160138.db2.gz YXMRSGBXIWJCSV-REZTVBANSA-N 0 1 315.587 4.798 50 30 DJEAMN CCN(CC)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 ZINC000058012639 184066779 /nfs/dbraw/zinc/06/67/79/184066779.db2.gz KKHXPSCMSLMWAT-GOSISDBHSA-N 0 1 302.462 4.667 50 30 DJEAMN CC(=O)c1cccc(N=Cc2cc(Cl)cc(Cl)c2O)c1 ZINC000000046325 563211805 /nfs/dbraw/zinc/21/18/05/563211805.db2.gz VNAYYFPJOUJOGK-QGMBQPNBSA-N 0 1 308.164 4.652 50 30 DJEAMN CN(C)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1 ZINC000004136105 181077187 /nfs/dbraw/zinc/07/71/87/181077187.db2.gz VXPHVHMTDLBAKR-NTEUORMPSA-N 0 1 317.388 4.508 50 30 DJEAMN O=[N+]([O-])c1ccc(/C=N/CC23C[C@@H]4CC(C[C@@H](C4)C2)CC3)cc1 ZINC000018166749 182096000 /nfs/dbraw/zinc/09/60/00/182096000.db2.gz BVQAVWXDZWXYQC-BHGDGMJPSA-N 0 1 312.413 4.620 50 30 DJEAMN Cc1cccc(C=NNc2c(Cl)cc(Cl)cc2Cl)n1 ZINC000066091314 184388651 /nfs/dbraw/zinc/38/86/51/184388651.db2.gz XASHWWOTRAXSPQ-REZTVBANSA-N 0 1 314.603 4.796 50 30 DJEAMN FC(F)(F)C(F)(F)C(F)(F)c1nc2ccc(Cl)cc2[nH]1 ZINC000002029765 563298417 /nfs/dbraw/zinc/29/84/17/563298417.db2.gz RVOKGYWHSLJNQR-UHFFFAOYSA-N 0 1 320.595 4.506 50 30 DJEAMN Cc1cccc(/N=C/c2cc(Br)cc(Cl)c2O)c1 ZINC000013126885 563379016 /nfs/dbraw/zinc/37/90/16/563379016.db2.gz YLCMSTCJJFKXLY-CAOOACKPSA-N 0 1 324.605 4.867 50 30 DJEAMN Cc1oc2ccccc2c1C=NNc1nc2ccccc2s1 ZINC000252622024 563918979 /nfs/dbraw/zinc/91/89/79/563918979.db2.gz NMXBHUNNOUTGFG-UHFFFAOYSA-N 0 1 307.378 4.797 50 30 DJEAMN COc1ccc([C@@H]2CCCCCN2Cc2ccccc2C#N)cc1 ZINC000057620328 563942108 /nfs/dbraw/zinc/94/21/08/563942108.db2.gz PBKIMWXEFMIOID-NRFANRHFSA-N 0 1 320.436 4.684 50 30 DJEAMN