smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1[O-] ZINC000100547854 518448938 /nfs/dbraw/zinc/44/89/38/518448938.db2.gz JGTUIAWDPWRSRL-QOMWVZHYSA-N -1 3 385.511 4.523 40 30 GJEBHM CCCCOc1cccc(C(=O)NC(=S)[N-]c2sc(C)c(C)c2C#N)c1 ZINC000408628179 528690777 /nfs/dbraw/zinc/69/07/77/528690777.db2.gz QHNNOVSMSGYZIB-UHFFFAOYSA-N -1 3 387.530 4.542 40 30 GJEBHM [O-]c1ccc2ccccc2c1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000002222753 570279486 /nfs/dbraw/zinc/27/94/86/570279486.db2.gz HQHJNSCPLSXPPK-NHDPSOOVSA-N -1 3 380.860 4.628 40 30 GJEBHM [O-]C(C=C(NNc1ccccc1)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000005062842 204109033 /nfs/dbraw/zinc/10/90/33/204109033.db2.gz IRZXGKZQUKSGNS-VULFUBBASA-N -1 3 394.290 4.888 40 30 GJEBHM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(Cl)c1[O-] ZINC000408908364 533471612 /nfs/dbraw/zinc/47/16/12/533471612.db2.gz RPWRXDVWWPZIHS-JSDDMWTDSA-N -1 3 388.876 4.596 40 30 GJEBHM COc1cc(/C=N\[O-])ccc1OCc1ccc(OCc2ccccc2)c(OC)c1 ZINC000408540070 533483926 /nfs/dbraw/zinc/48/39/26/533483926.db2.gz MPDDYLJKKDHNAI-OYKKKHCWSA-N -1 3 393.439 4.670 40 30 GJEBHM [O-]C(C=C(NNc1ccccc1)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000017000278 527504068 /nfs/dbraw/zinc/50/40/68/527504068.db2.gz IRZXGKZQUKSGNS-WGARJPEWSA-N -1 3 394.290 4.888 40 30 GJEBHM Cc1ccc(COc2c(Br)cc(/C=N/[O-])cc2Br)cc1 ZINC000409041910 231150854 /nfs/dbraw/zinc/15/08/54/231150854.db2.gz KUHAWFYVZHADOB-QGMBQPNBSA-N -1 3 399.082 4.907 40 30 GJEBHM Cc1ccc(CCCN2CCC[C@H]2c2csc([N-]c3cc(C#N)ccn3)n2)o1 ZINC000585295433 570718273 /nfs/dbraw/zinc/71/82/73/570718273.db2.gz ZEQRXGANYMYVHQ-IBGZPJMESA-N -1 3 393.516 4.825 40 30 GJEBHM CC(C)c1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000006824567 204212882 /nfs/dbraw/zinc/21/28/82/204212882.db2.gz RFWCNWYUUJNFJM-ZDUSSCGKSA-N -1 3 397.569 4.995 40 30 GJEBHM N#Cc1ccsc1[N-]C(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 ZINC000002782466 206212311 /nfs/dbraw/zinc/21/23/11/206212311.db2.gz VJFPAMYTRGLBKK-UHFFFAOYSA-N -1 3 396.321 4.600 40 30 GJEBHM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Cl)ccc2[O-])S1 ZINC000408844177 533867164 /nfs/dbraw/zinc/86/71/64/533867164.db2.gz HEBMDLXKQYGFGG-CHHVJCJISA-N -1 3 395.267 4.599 40 30 GJEBHM CCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2[O-])C2=C1CCCC2=O ZINC000409043293 528175657 /nfs/dbraw/zinc/17/56/57/528175657.db2.gz DTHHHZYYHGUMJK-UHFFFAOYSA-N -1 3 385.891 4.869 40 30 GJEBHM Cc1cccnc1CN1CCCC[C@H]1c1csc([N-]c2cc(C#N)ccn2)n1 ZINC000585294814 570718307 /nfs/dbraw/zinc/71/83/07/570718307.db2.gz KNZPRIRNODZHNG-IBGZPJMESA-N -1 3 390.516 4.584 40 30 GJEBHM C=CCc1cc(/C=N/[O-])cc(OCC)c1OCc1ccc(Br)cc1 ZINC000253578011 570735128 /nfs/dbraw/zinc/73/51/28/570735128.db2.gz XTTBXUJRJBDUIE-CIAFOILYSA-N -1 3 390.277 4.963 40 30 GJEBHM CCCCCCOc1c(Br)cc(/C=N\[O-])cc1Br ZINC000108159290 570762910 /nfs/dbraw/zinc/76/29/10/570762910.db2.gz QMHLRQBVRPULTP-SXGWCWSVSA-N -1 3 379.092 4.979 40 30 GJEBHM CCCC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cc(Cl)c(C)cc1[O-] ZINC000055129758 519887049 /nfs/dbraw/zinc/88/70/49/519887049.db2.gz RRDIOBGELCYTOV-DYTRJAOYSA-N -1 3 394.924 4.535 40 30 GJEBHM O=c1[nH]c2c(cc(Cl)cc2[N+](=O)[O-])nc1C=C([O-])c1cccc2ccccc21 ZINC000008651668 570536596 /nfs/dbraw/zinc/53/65/96/570536596.db2.gz XODISNQIEZBJJP-MHWRWJLKSA-N -1 3 393.786 4.532 40 30 GJEBHM [O-]c1ccccc1/C=N/c1c(-c2ccco2)nc2ccc(Br)cn21 ZINC000408721290 231104461 /nfs/dbraw/zinc/10/44/61/231104461.db2.gz NYMSJNUTPSSGFO-KEBDBYFISA-N -1 3 382.217 4.813 40 30 GJEBHM Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cc(Cl)ccc2[O-])S1 ZINC000408863410 231122313 /nfs/dbraw/zinc/12/23/13/231122313.db2.gz NWDKVRAKNDKICF-NVNXTCNLSA-N -1 3 379.268 4.899 40 30 GJEBHM Cc1ccc(CCCN2CCC[C@@H]2c2csc([N-]c3cc(C#N)ccn3)n2)o1 ZINC000585295434 570719000 /nfs/dbraw/zinc/71/90/00/570719000.db2.gz ZEQRXGANYMYVHQ-LJQANCHMSA-N -1 3 393.516 4.825 40 30 GJEBHM CCOc1cc(/C=N/[O-])cc(Br)c1OCc1cc(C)cc(C)c1 ZINC000408941739 528200907 /nfs/dbraw/zinc/20/09/07/528200907.db2.gz PPFNQEUPVZZURZ-KEBDBYFISA-N -1 3 378.266 4.852 40 30 GJEBHM [O-]c1ccc2ccccc2c1C=NNC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000006584060 570483935 /nfs/dbraw/zinc/48/39/35/570483935.db2.gz VQSMXXOIRBRSML-YDZHTSKRSA-N -1 3 379.529 4.724 40 30 GJEBHM C=CCc1cc(/C=N/[O-])cc(OC)c1OCc1ccc(Br)cc1 ZINC000253570600 570735048 /nfs/dbraw/zinc/73/50/48/570735048.db2.gz NVBNMIVYMBZHPD-RGVLZGJSSA-N -1 3 376.250 4.573 40 30 GJEBHM Cc1sc([N-]C(=S)NC(=O)c2cc(Cl)ccc2Cl)c(C#N)c1C ZINC000408628926 231089372 /nfs/dbraw/zinc/08/93/72/231089372.db2.gz YFSNIDWGYNGYFO-UHFFFAOYSA-N -1 3 384.313 4.670 40 30 GJEBHM O=C(NCc1ccco1)c1c(/N=C/c2ccccc2[O-])sc2c1CCCC2 ZINC000408845592 231120822 /nfs/dbraw/zinc/12/08/22/231120822.db2.gz KRJDFNSOKWBYRH-FSJBWODESA-N -1 3 380.469 4.606 40 30 GJEBHM O=C(COc1ccc(/C=N/c2ccc([O-])cc2)cc1Cl)Nc1ccccc1F ZINC000409378698 231197540 /nfs/dbraw/zinc/19/75/40/231197540.db2.gz RRTUAWRJVZAQPP-WYMPLXKRSA-N -1 3 398.821 4.953 40 30 GJEBHM CCOc1cc(/C=N\[O-])cc(Br)c1OCc1ccc(Cl)cc1 ZINC000100250314 520647595 /nfs/dbraw/zinc/64/75/95/520647595.db2.gz KDTYLDXGROQMAF-OCKHKDLRSA-N -1 3 384.657 4.888 40 30 GJEBHM O=C(CC1=C([O-])c2ccccc2C1=C1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000103013698 570293988 /nfs/dbraw/zinc/29/39/88/570293988.db2.gz WSIXRANOLJEHJJ-FQEVSTJZSA-N -1 3 392.410 4.605 40 30 GJEBHM Cc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000005884068 570460189 /nfs/dbraw/zinc/46/01/89/570460189.db2.gz JHKWJMLYFMCMKL-NRFANRHFSA-N -1 3 387.410 4.917 40 30 GJEBHM Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000005884068 570460193 /nfs/dbraw/zinc/46/01/93/570460193.db2.gz JHKWJMLYFMCMKL-NRFANRHFSA-N -1 3 387.410 4.917 40 30 GJEBHM CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c([O-])c(OC)c3)S2)cc1 ZINC000006026826 570737685 /nfs/dbraw/zinc/73/76/85/570737685.db2.gz FEPBVFMNRLGRDR-YBEGLDIGSA-N -1 3 388.876 4.508 40 30 GJEBHM Cc1c(C#N)c([N-]C(=O)c2ccco2)sc1C(=O)Nc1cccc(C)c1C ZINC000000871288 211492724 /nfs/dbraw/zinc/49/27/24/211492724.db2.gz LNOPZYIFYQIFDJ-UHFFFAOYSA-N -1 3 379.441 4.643 40 30 GJEBHM COC(=O)c1cccc(Cn2cc(/C=N\c3ccccc3[O-])c3ccccc32)c1 ZINC000408541988 534267490 /nfs/dbraw/zinc/26/74/90/534267490.db2.gz IQPWMVNSMJRWAP-QFEZKATASA-N -1 3 384.435 4.932 40 30 GJEBHM CCCCCCCCCCCCS(=O)(=O)[N-]/N=C(\C)c1cccc(O)c1 ZINC000059608730 520014419 /nfs/dbraw/zinc/01/44/19/520014419.db2.gz PNZWKEFJBAROSB-DYTRJAOYSA-N -1 3 382.570 4.957 40 30 GJEBHM Cc1cncc(CN2CCCC[C@@H]2c2csc([N-]c3cc(C#N)ccn3)n2)c1 ZINC000585293887 570718354 /nfs/dbraw/zinc/71/83/54/570718354.db2.gz BMAKYGGEUZUZPB-LJQANCHMSA-N -1 3 390.516 4.584 40 30 GJEBHM C=CCc1cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)cc(OC)c1[O-] ZINC000008109015 570766969 /nfs/dbraw/zinc/76/69/69/570766969.db2.gz CNZSYKHUDHGQEZ-FSJBWODESA-N -1 3 379.485 4.510 40 30 GJEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Cl)cc3)sc2C1 ZINC000005920824 570804170 /nfs/dbraw/zinc/80/41/70/570804170.db2.gz NDTCKGIEHFVGIN-JTQLQIEISA-N -1 3 389.933 4.525 40 30 GJEBHM C/C(=N\N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1[O-] ZINC000019626208 571022328 /nfs/dbraw/zinc/02/23/28/571022328.db2.gz JGTUIAWDPWRSRL-LHLOQNFPSA-N -1 3 385.511 4.523 40 30 GJEBHM N#Cc1ccc(-c2ccc(/C=C3/[N-]C(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000409099989 231160490 /nfs/dbraw/zinc/16/04/90/231160490.db2.gz SQTMIDKHRALNMV-WOJGMQOQSA-N -1 3 389.798 4.569 40 30 GJEBHM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(Cl)ccc2[O-])S1 ZINC000409237370 231185212 /nfs/dbraw/zinc/18/52/12/231185212.db2.gz UBBHIVCQXDJHQZ-OVCLIPMQSA-N -1 3 379.268 4.899 40 30 GJEBHM O=C(COc1ccc(/C=N\c2ccccc2[O-])cc1Cl)Nc1ccccc1F ZINC000409385763 231199179 /nfs/dbraw/zinc/19/91/79/231199179.db2.gz KBPOABJLOCKDPR-MSXFZWOLSA-N -1 3 398.821 4.953 40 30 GJEBHM CC(=O)ON(Cc1c([O-])ccc2ccccc21)Cc1c(O)ccc2ccccc21 ZINC000004706078 204066507 /nfs/dbraw/zinc/06/65/07/204066507.db2.gz LQLWUSWKJFCCCQ-UHFFFAOYSA-N -1 3 387.435 4.885 40 30 GJEBHM COc1cc(/C=N\[O-])cc(Br)c1OCc1cccc2ccccc21 ZINC000100250210 522009641 /nfs/dbraw/zinc/00/96/41/522009641.db2.gz ONHVXIJWVJLDEQ-NHDPSOOVSA-N -1 3 386.245 4.998 40 30 GJEBHM Cc1[nH]c2ccccc2c1CC=Nc1ccccc1-c1n[n-]c(=S)[nH]c1=O ZINC000054363781 525441907 /nfs/dbraw/zinc/44/19/07/525441907.db2.gz LMBKCVZQQDYNHQ-SRZZPIQSSA-N -1 3 375.457 4.642 40 30 GJEBHM O=[N+]([O-])c1ccc(NN=Cc2cc(Cc3ccccc3Cl)ccc2[O-])cc1 ZINC000006343715 527359180 /nfs/dbraw/zinc/35/91/80/527359180.db2.gz JNPJNOFPXCCGPQ-LPYMAVHISA-N -1 3 381.819 4.991 40 30 GJEBHM O=c1[nH]c2c(cc(Cl)cc2[N+](=O)[O-])nc1C=C([O-])c1ccc2ccccc2c1 ZINC000104238077 570299876 /nfs/dbraw/zinc/29/98/76/570299876.db2.gz BWCNQUAZIJEXGE-YBEGLDIGSA-N -1 3 393.786 4.532 40 30 GJEBHM COc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1Br ZINC000006736684 570491155 /nfs/dbraw/zinc/49/11/55/570491155.db2.gz MODUOLFHPPOKNQ-CAOOACKPSA-N -1 3 385.055 4.676 40 30 GJEBHM Cc1cc(C)nc(Sc2ccc([N+](=O)[O-])cc2/C=N\c2ccc([O-])cc2)n1 ZINC000409113701 231164808 /nfs/dbraw/zinc/16/48/08/231164808.db2.gz GAUXJPGKUGOJRP-JAIQZWGSSA-N -1 3 380.429 4.609 40 30 GJEBHM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)ccc1[O-] ZINC000409281772 231188718 /nfs/dbraw/zinc/18/87/18/231188718.db2.gz LTDGNBCSUAVFNP-UHFFFAOYSA-N -1 3 381.863 4.685 40 30 GJEBHM O=C(CC1=C([O-])c2ccccc2C1=C1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000005839969 204152523 /nfs/dbraw/zinc/15/25/23/204152523.db2.gz WSIXRANOLJEHJJ-HXUWFJFHSA-N -1 3 392.410 4.605 40 30 GJEBHM CCOc1cc(Cl)cc(/C=N/c2ccc(OC)c(Br)c2)c1[O-] ZINC000006464395 204179935 /nfs/dbraw/zinc/17/99/35/204179935.db2.gz QREWJSWKMWHIPM-DJKKODMXSA-N -1 3 384.657 4.966 40 30 GJEBHM COc1cc(Br)cc(/C=N/c2cccc(NC(=O)C(C)C)c2)c1[O-] ZINC000005841347 522026864 /nfs/dbraw/zinc/02/68/64/522026864.db2.gz UXBZHDUWGQNTRB-KEBDBYFISA-N -1 3 391.265 4.508 40 30 GJEBHM COc1cc2ccccc2cc1C(=O)NC(=S)[N-]c1sc(C)c(C)c1C#N ZINC000408624845 231086801 /nfs/dbraw/zinc/08/68/01/231086801.db2.gz CNUANBZEWQWWPZ-UHFFFAOYSA-N -1 3 395.509 4.525 40 30 GJEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2cc(Cl)ccc2[O-])ccc1O ZINC000408973231 533456046 /nfs/dbraw/zinc/45/60/46/533456046.db2.gz AAOSIYCAARIELN-FSJBWODESA-N -1 3 393.830 4.825 40 30 GJEBHM O=c1[nH]c2c(cc(Cl)cc2[N+](=O)[O-])nc1C=C([O-])c1ccc2ccccc2c1 ZINC000104238082 570299817 /nfs/dbraw/zinc/29/98/17/570299817.db2.gz BWCNQUAZIJEXGE-MHWRWJLKSA-N -1 3 393.786 4.532 40 30 GJEBHM [O-]c1c(Cl)cc(Br)cc1C=NNc1nc2ccccc2s1 ZINC000059514297 570660046 /nfs/dbraw/zinc/66/00/46/570660046.db2.gz FKOUTJIRIHWWCO-REZTVBANSA-N -1 3 382.670 4.864 40 30 GJEBHM COc1cc(Br)cc(/C=N/c2ccc(N3CCCC3)cc2)c1[O-] ZINC000003213514 570838177 /nfs/dbraw/zinc/83/81/77/570838177.db2.gz WMXAFWVCBUTSEF-UDWIEESQSA-N -1 3 375.266 4.514 40 30 GJEBHM Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3[O-])S2)cc1Cl ZINC000408739093 231109544 /nfs/dbraw/zinc/10/95/44/231109544.db2.gz TUFNRUBLVDLLEO-CHHVJCJISA-N -1 3 379.268 4.899 40 30 GJEBHM N#Cc1ccccc1-c1ccc(/C=C2/[N-]C(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000409068595 231154158 /nfs/dbraw/zinc/15/41/58/231154158.db2.gz SBHSFSWUCNOVPA-WOJGMQOQSA-N -1 3 389.798 4.569 40 30 GJEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Cl)cc3)sc2C1 ZINC000005919989 204157814 /nfs/dbraw/zinc/15/78/14/204157814.db2.gz NDTCKGIEHFVGIN-SNVBAGLBSA-N -1 3 389.933 4.525 40 30 GJEBHM CC(C)c1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000006764135 204202275 /nfs/dbraw/zinc/20/22/75/204202275.db2.gz RFWCNWYUUJNFJM-CYBMUJFWSA-N -1 3 397.569 4.995 40 30 GJEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3Cl)sc2C1 ZINC000006764141 204202435 /nfs/dbraw/zinc/20/24/35/204202435.db2.gz TXZJBUPNQKFMLD-SNVBAGLBSA-N -1 3 389.933 4.525 40 30 GJEBHM COc1cc([O-])c(C=Nc2ccc(N3CCCCC3)cc2)cc1Br ZINC000254836984 570309962 /nfs/dbraw/zinc/30/99/62/570309962.db2.gz MULCNZLLLDJDGB-UHFFFAOYSA-N -1 3 389.293 4.904 40 30 GJEBHM CCOc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1[O-] ZINC000005336061 570344959 /nfs/dbraw/zinc/34/49/59/570344959.db2.gz JREKWBNRYPLNRL-VXLYETTFSA-N -1 3 395.240 4.763 40 30 GJEBHM N#Cc1ccc(-c2ccc(/C=C3/[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000409166446 231173660 /nfs/dbraw/zinc/17/36/60/231173660.db2.gz FVIBQJMUPQUWPD-WOJGMQOQSA-N -1 3 389.798 4.569 40 30 GJEBHM COc1cc([O-])c(/C=N/c2ccc(N3CCCCC3)cc2)cc1Br ZINC000016194737 210186509 /nfs/dbraw/zinc/18/65/09/210186509.db2.gz MULCNZLLLDJDGB-FYJGNVAPSA-N -1 3 389.293 4.904 40 30 GJEBHM C=CCc1cc(/C=N\[O-])cc(OCC)c1OCc1ccc(Br)cc1 ZINC000226364319 570460813 /nfs/dbraw/zinc/46/08/13/570460813.db2.gz XTTBXUJRJBDUIE-MTJSOVHGSA-N -1 3 390.277 4.963 40 30 GJEBHM O=C(NCc1ccco1)c1c(/N=C\c2cccc([O-])c2)sc2c1CCCC2 ZINC000408845340 231120969 /nfs/dbraw/zinc/12/09/69/231120969.db2.gz MGLRYXHBTUJZIG-FMCGGJTJSA-N -1 3 380.469 4.606 40 30 GJEBHM C=CCN1C(=O)/C(=C2/SC(C)=C(C)N2CC)S/C1=N\c1cccc([O-])c1 ZINC000100505361 518828174 /nfs/dbraw/zinc/82/81/74/518828174.db2.gz JKIYHVAPDQYVPS-FRKBGCJLSA-N -1 3 387.530 4.630 40 30 GJEBHM CCOc1cc(C=C2CCCC(C(=O)C(F)(F)F)=C2O)cc(Cl)c1[O-] ZINC000408563442 528197543 /nfs/dbraw/zinc/19/75/43/528197543.db2.gz LZUKMEBKZQCAKZ-FAIWILQLSA-N -1 3 376.758 4.955 40 30 GJEBHM CCOc1cc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c1[O-] ZINC000408974185 528200229 /nfs/dbraw/zinc/20/02/29/528200229.db2.gz DDAZCOLTKRWBTJ-RREIPUBJSA-N -1 3 380.700 4.586 40 30 GJEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000044902433 570929107 /nfs/dbraw/zinc/92/91/07/570929107.db2.gz XPMKGZOJOODWGR-UHFFFAOYSA-N -1 3 381.453 4.845 40 30 GJEBHM [O-]c1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccccc2)cc1 ZINC000001780525 570987445 /nfs/dbraw/zinc/98/74/45/570987445.db2.gz CZSHRPZNFYMZGA-HZHRSRAPSA-N -1 3 386.480 4.825 40 30 GJEBHM COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Cl)c1[O-] ZINC000408533417 533474548 /nfs/dbraw/zinc/47/45/48/533474548.db2.gz YMNGSZROGVVKPG-ZSOIEALJSA-N -1 3 395.267 4.599 40 30 GJEBHM CCOc1cc(/C=N\[O-])cc(Cl)c1OCc1ccc(Br)cc1 ZINC000100250335 520646615 /nfs/dbraw/zinc/64/66/15/520646615.db2.gz JKMIDPRBXMDAQM-OCKHKDLRSA-N -1 3 384.657 4.888 40 30 GJEBHM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccccc1 ZINC000005448625 570663190 /nfs/dbraw/zinc/66/31/90/570663190.db2.gz DNNBHIKGRGWOFD-IBGZPJMESA-N -1 3 390.826 4.518 40 30 GJEBHM COc1cc(C=NNc2ccc(C(F)(F)F)cc2)c(Br)cc1[O-] ZINC000408932340 231133215 /nfs/dbraw/zinc/13/32/15/231133215.db2.gz VVXZRYAIGORCRI-ZBKNUEDVSA-N -1 3 389.171 4.628 40 30 GJEBHM CCOc1cc(/C=N/[O-])cc(Br)c1OCc1ccccc1Cl ZINC000011993470 520643350 /nfs/dbraw/zinc/64/33/50/520643350.db2.gz LKMMSCKHQFNYEN-DJKKODMXSA-N -1 3 384.657 4.888 40 30 GJEBHM COc1cccc(C(C)=[NH+][N-]c2nnc(SCc3c(C)cc(C)cc3C)[n-]2)c1 ZINC000020344382 525757999 /nfs/dbraw/zinc/75/79/99/525757999.db2.gz TWVFVQVGLPTANS-XQNSMLJCSA-N -1 3 395.532 4.867 40 30 GJEBHM COc1cccc(C(C)=NNc2nnc(SCc3c(C)cc(C)cc3C)[n-]2)c1 ZINC000020344382 525758004 /nfs/dbraw/zinc/75/80/04/525758004.db2.gz TWVFVQVGLPTANS-XQNSMLJCSA-N -1 3 395.532 4.867 40 30 GJEBHM CCOc1cc(/C=N/[O-])cc(Br)c1OCc1cccc(Cl)c1 ZINC000103856167 528201442 /nfs/dbraw/zinc/20/14/42/528201442.db2.gz RZBADJFSVPIQIU-DJKKODMXSA-N -1 3 384.657 4.888 40 30 GJEBHM COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc(Cl)c1[O-] ZINC000002773266 570988911 /nfs/dbraw/zinc/98/89/11/570988911.db2.gz SKDKSQNSFUGWIS-RIYZIHGNSA-N -1 3 395.267 4.599 40 30 GJEBHM C=CCc1cc(-c2nc(=O)c3c4c(sc3[nH]2)CCCCC4)cc(OC)c1[O-] ZINC000409002939 527227350 /nfs/dbraw/zinc/22/73/50/527227350.db2.gz QFOHQFKGEPAOQK-UHFFFAOYSA-N -1 3 382.485 4.776 40 30 GJEBHM Cc1cccnc1CN1CCCC[C@@H]1c1csc([N-]c2cc(C#N)ccn2)n1 ZINC000585294816 570717827 /nfs/dbraw/zinc/71/78/27/570717827.db2.gz KNZPRIRNODZHNG-LJQANCHMSA-N -1 3 390.516 4.584 40 30 GJEBHM Cc1cc(C)nc(Sc2ccc(/C=N\c3ccc([O-])cc3)cc2[N+](=O)[O-])n1 ZINC000409121460 231166112 /nfs/dbraw/zinc/16/61/12/231166112.db2.gz XADJVHUXVJLREC-JAIQZWGSSA-N -1 3 380.429 4.609 40 30 GJEBHM Cc1ccc(C(C)C)c(O)c1NC(=S)N/N=C/c1cc(Cl)ccc1[O-] ZINC000006546292 570483114 /nfs/dbraw/zinc/48/31/14/570483114.db2.gz WHSPWYBPWLPSNH-AWQFTUOYSA-N -1 3 377.897 4.504 40 30 GJEBHM COc1cc(Br)cc(/C=N/c2ccc(C(C)(C)C)cc2[O-])c1O ZINC000006615502 570484782 /nfs/dbraw/zinc/48/47/82/570484782.db2.gz FPURTLKOCHCWAD-KEBDBYFISA-N -1 3 378.266 4.917 40 30 GJEBHM CCOc1cc(/C=N\[O-])cc(Br)c1OCc1ccccc1Cl ZINC000103841763 520647024 /nfs/dbraw/zinc/64/70/24/520647024.db2.gz LKMMSCKHQFNYEN-OCKHKDLRSA-N -1 3 384.657 4.888 40 30 GJEBHM COc1c(Br)cc(Br)cc1/C=N/c1ccc([O-])cc1C ZINC000005793014 570456918 /nfs/dbraw/zinc/45/69/18/570456918.db2.gz WAUCZGLLUCSOQA-QGMBQPNBSA-N -1 3 399.082 4.985 40 30 GJEBHM O=C1C(=O)N(c2cccnc2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccccc1 ZINC000005448665 570663392 /nfs/dbraw/zinc/66/33/92/570663392.db2.gz DNNBHIKGRGWOFD-LJQANCHMSA-N -1 3 390.826 4.518 40 30 GJEBHM O=c1o[n-]c(-c2ccccc2)c1C=CC=CC=C1C(=O)ON=C1c1ccccc1 ZINC000016491801 570926531 /nfs/dbraw/zinc/92/65/31/570926531.db2.gz NEDZCQDBZLHEGJ-GQANEQPESA-N -1 3 384.391 4.504 40 30 GJEBHM Cc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000006233985 570472926 /nfs/dbraw/zinc/47/29/26/570472926.db2.gz JHKWJMLYFMCMKL-OAQYLSRUSA-N -1 3 387.410 4.917 40 30 GJEBHM Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000006233985 570472927 /nfs/dbraw/zinc/47/29/27/570472927.db2.gz JHKWJMLYFMCMKL-OAQYLSRUSA-N -1 3 387.410 4.917 40 30 GJEBHM CCOc1cc(Br)cc(/C=N/c2ccccc2N2CCCC2)c1[O-] ZINC000006350510 570477889 /nfs/dbraw/zinc/47/78/89/570477889.db2.gz MLIOGTWLIUFKDU-FYJGNVAPSA-N -1 3 389.293 4.904 40 30 GJEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C#N)c1C ZINC000408623991 231084995 /nfs/dbraw/zinc/08/49/95/231084995.db2.gz ADBJUOUSWOTOIL-UHFFFAOYSA-N -1 3 384.313 4.670 40 30 GJEBHM O=C(NC1CCCCC1)c1c(/N=C/c2ccc([O-])cc2O)sc2c1CCCC2 ZINC000017081566 527516612 /nfs/dbraw/zinc/51/66/12/527516612.db2.gz PNJNWFDFJBODKJ-YDZHTSKRSA-N -1 3 398.528 4.851 40 30 GJEBHM O=C(NC1CCCCC1)c1c(/N=C/c2ccc(O)cc2[O-])sc2c1CCCC2 ZINC000017081566 527516621 /nfs/dbraw/zinc/51/66/21/527516621.db2.gz PNJNWFDFJBODKJ-YDZHTSKRSA-N -1 3 398.528 4.851 40 30 GJEBHM [O-]c1ccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn32)cc1 ZINC000408721572 231105620 /nfs/dbraw/zinc/10/56/20/231105620.db2.gz UKBBPOAQDPCFPV-KEBDBYFISA-N -1 3 382.217 4.813 40 30 GJEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c(C#N)c1C ZINC000408628418 231088907 /nfs/dbraw/zinc/08/89/07/231088907.db2.gz STRAETIAMXXBEU-UHFFFAOYSA-N -1 3 384.313 4.670 40 30 GJEBHM O=c1[nH]c2ccc(/N=C/c3cc(Cc4ccccc4Cl)ccc3[O-])cc2[nH]1 ZINC000006528714 570482606 /nfs/dbraw/zinc/48/26/06/570482606.db2.gz GULKSOARYYGATR-FSJBWODESA-N -1 3 377.831 4.557 40 30 GJEBHM CCOc1cc(Br)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1[O-] ZINC000006439481 570743312 /nfs/dbraw/zinc/74/33/12/570743312.db2.gz UYMAHJSLGHPAHZ-SRZZPIQSSA-N -1 3 378.310 4.941 40 30 GJEBHM CCOc1cc(Br)cc(/C=N/c2ccc(N3CCCC3)cc2)c1[O-] ZINC000003213522 570838242 /nfs/dbraw/zinc/83/82/42/570838242.db2.gz GLRHKVLQOCYXSC-FYJGNVAPSA-N -1 3 389.293 4.904 40 30 GJEBHM [O-]N=Cc1ccc(OCc2ccc(Br)cc2Br)cc1 ZINC000409187178 231176546 /nfs/dbraw/zinc/17/65/46/231176546.db2.gz NBNDTOARVYFQPV-UHFFFAOYSA-N -1 3 385.055 4.599 40 30 GJEBHM CN(/N=C/c1ccc(O)cc1[O-])c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000004595666 523770297 /nfs/dbraw/zinc/77/02/97/523770297.db2.gz UNVYPRQZSMDVIN-PCLIKHOPSA-N -1 3 396.450 4.692 40 30 GJEBHM [O-]c1ccc(Br)cc1CN=Nc1nc(-c2ccc(F)cc2)cs1 ZINC000005864241 526341321 /nfs/dbraw/zinc/34/13/21/526341321.db2.gz HMRRPTSETDWVTF-UFWORHAWSA-N -1 3 392.253 4.863 40 30 GJEBHM COc1ccc(Br)c(C=NNc2ccc(Cl)cc2Cl)c1[O-] ZINC000005249042 570432484 /nfs/dbraw/zinc/43/24/84/570432484.db2.gz HMPHFKUTBXZUJQ-CNHKJKLMSA-N -1 3 390.064 4.916 40 30 GJEBHM Cc1cc(Cl)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1[O-] ZINC000006275782 570475428 /nfs/dbraw/zinc/47/54/28/570475428.db2.gz UPAFXTXOKSQCKX-BHGWPJFGSA-N -1 3 398.812 4.960 40 30 GJEBHM COc1cc(/C=N/c2ccc(/N=C/c3ccc(O)c(OC)c3)cc2)ccc1[O-] ZINC000016196012 570917267 /nfs/dbraw/zinc/91/72/67/570917267.db2.gz IGWHEIWVYHFRDR-RNIAWFEPSA-N -1 3 376.412 4.616 40 30 GJEBHM Cc1sc([N-]C(=S)NC(=O)C=Cc2ccc(C(C)C)cc2)c(C#N)c1C ZINC000408628202 231087510 /nfs/dbraw/zinc/08/75/10/231087510.db2.gz QSRCTZPMWNTPPC-JXMROGBWSA-N -1 3 383.542 4.886 40 30 GJEBHM O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1c([O-])ccc2ccccc21 ZINC000409401100 231201155 /nfs/dbraw/zinc/20/11/55/231201155.db2.gz CDQJXXVDCZDDEY-UHFFFAOYSA-N -1 3 391.430 4.805 40 30 GJEBHM CCCCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000408628627 528088102 /nfs/dbraw/zinc/08/81/02/528088102.db2.gz VNMNYUZLFCATCN-LBPRGKRZSA-N -1 3 377.579 4.774 40 30 GJEBHM COc1ccc(Br)c(/C=N/c2cc(C(C)(C)C)ccc2[O-])c1O ZINC000000793463 570482066 /nfs/dbraw/zinc/48/20/66/570482066.db2.gz OFXWUBCJEKFJEG-KEBDBYFISA-N -1 3 378.266 4.917 40 30 GJEBHM COc1ccc(/N=C/c2cc(Br)cc(C)c2[O-])cc1Br ZINC000006825844 570496279 /nfs/dbraw/zinc/49/62/79/570496279.db2.gz FUCXPZKVDRTUNM-QGMBQPNBSA-N -1 3 399.082 4.985 40 30 GJEBHM COc1cc(C=C2CCCCC(C(=O)C(F)(F)F)=C2O)cc(Cl)c1[O-] ZINC000408563954 533472678 /nfs/dbraw/zinc/47/26/78/533472678.db2.gz SQYNIISIKQRNJD-FAIWILQLSA-N -1 3 376.758 4.955 40 30 GJEBHM CCCCCOc1ccc(C2=NOC(=O)/C2=C\c2cc(Cl)ccc2[O-])cc1 ZINC000100245466 520252432 /nfs/dbraw/zinc/25/24/32/520252432.db2.gz ITVWHWYDSFMVAQ-AQTBWJFISA-N -1 3 385.847 4.959 40 30 biogenic,in-vitro GJEBHM CCOc1cc(Br)cc(/C=C2\Sc3ccccc3C2=O)c1[O-] ZINC000013550397 520650925 /nfs/dbraw/zinc/65/09/25/520650925.db2.gz WWVGOYFBJSEJLJ-NVNXTCNLSA-N -1 3 377.259 4.883 40 30 GJEBHM [O-]c1ccccc1-c1cc(-c2ccccc2)nc(N=NCc2ccccc2O)n1 ZINC000004535007 570631715 /nfs/dbraw/zinc/63/17/15/570631715.db2.gz SOIMNOLSNZZADW-BUVRLJJBSA-N -1 3 382.423 4.668 40 30 GJEBHM O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccccc2[O-])cc1 ZINC000068603179 527344970 /nfs/dbraw/zinc/34/49/70/527344970.db2.gz DQXGKGQBAOKYMN-OEAKJJBVSA-N -1 3 384.395 4.904 40 30 GJEBHM Cc1cncc(CN2CCCC[C@H]2c2csc([N-]c3cc(C#N)ccn3)n2)c1 ZINC000585293885 570718676 /nfs/dbraw/zinc/71/86/76/570718676.db2.gz BMAKYGGEUZUZPB-IBGZPJMESA-N -1 3 390.516 4.584 40 30 GJEBHM [O-]/N=C/c1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000409054395 231152614 /nfs/dbraw/zinc/15/26/14/231152614.db2.gz FTYBZNPVMLLGEJ-CAOOACKPSA-N -1 3 385.055 4.599 40 30 GJEBHM N#Cc1ccccc1-c1ccc(/C=C2/[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000409229772 231184615 /nfs/dbraw/zinc/18/46/15/231184615.db2.gz UVVNBTXLMSCRFY-WOJGMQOQSA-N -1 3 389.798 4.569 40 30 GJEBHM Cc1ccc(NC(=O)COc2c(Cl)cc(/C=N\[O-])cc2Cl)cc1Cl ZINC000409261044 231188258 /nfs/dbraw/zinc/18/82/58/231188258.db2.gz AKNWTBFUHOYJAX-SCDVKCJHSA-N -1 3 387.650 4.781 40 30 GJEBHM COc1cc([O-])c(/C=N\c2ccc(N3CCCCC3)cc2)cc1Br ZINC000100933834 136189369 /nfs/dbraw/zinc/18/93/69/136189369.db2.gz MULCNZLLLDJDGB-BKUYFWCQSA-N -1 3 389.293 4.904 40 30 GJEBHM CCCCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000408628626 528088549 /nfs/dbraw/zinc/08/85/49/528088549.db2.gz VNMNYUZLFCATCN-GFCCVEGCSA-N -1 3 377.579 4.774 40 30 GJEBHM CCCCCCCCS(=O)(=O)[N-]/N=C(\CCCC)c1cc(C)ccc1O ZINC000100955152 528132697 /nfs/dbraw/zinc/13/26/97/528132697.db2.gz SZUIZZNTEQFOEC-XUTLUUPISA-N -1 3 382.570 4.875 40 30 GJEBHM Cc1cc(Br)cc(/C=N/c2cccc(NC(=O)C(C)C)c2)c1[O-] ZINC000005960008 570463309 /nfs/dbraw/zinc/46/33/09/570463309.db2.gz BKPJCULVQGRHEQ-KEBDBYFISA-N -1 3 375.266 4.808 40 30 GJEBHM COc1cc(Br)cc(/C=N/c2sc3c(c2C#N)CCCC3)c1[O-] ZINC000000826927 570486005 /nfs/dbraw/zinc/48/60/05/570486005.db2.gz HXVBXXZOVKVLSN-AWQFTUOYSA-N -1 3 391.290 4.726 40 30 GJEBHM Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cc(Cl)ccc2[O-])S1 ZINC000059145678 570651284 /nfs/dbraw/zinc/65/12/84/570651284.db2.gz MSLLPPQWNUYENV-CHHVJCJISA-N -1 3 379.268 4.899 40 30 GJEBHM [O-]c1ccc(Cl)cc1/C=N/c1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000059475482 570657762 /nfs/dbraw/zinc/65/77/62/570657762.db2.gz OQSSGBRWIYIYGT-FOKLQQMPSA-N -1 3 384.785 4.652 40 30 GJEBHM CCCCC(=O)Nc1ccc(/N=C/c2cc(Cl)cc(OC)c2[O-])cc1OC ZINC000032115035 519914060 /nfs/dbraw/zinc/91/40/60/519914060.db2.gz JIMAPJGBMYBRGM-WSDLNYQXSA-N -1 3 390.867 4.942 40 30 GJEBHM O=C(Oc1ccc(C=N[N-]c2nc3ccccc3o2)cc1)c1c(F)cccc1F ZINC000409013336 534567056 /nfs/dbraw/zinc/56/70/56/534567056.db2.gz MZTJJLZZBYDMTQ-WYMPLXKRSA-N -1 3 393.349 4.771 40 30 GJEBHM CCN1C(=O)/C(=C\c2cc(Cl)ccc2[O-])S/C1=N/c1ccc(F)cc1 ZINC000409246100 528944733 /nfs/dbraw/zinc/94/47/33/528944733.db2.gz DWRNDRVPVHYPQL-XSGZQOPMSA-N -1 3 376.840 4.809 40 30 GJEBHM COc1c(Br)cc(Br)cc1/C=N/c1ccc([O-])cc1 ZINC000005356772 570435282 /nfs/dbraw/zinc/43/52/82/570435282.db2.gz RVYNIENFWRUXGV-CAOOACKPSA-N -1 3 385.055 4.676 40 30 GJEBHM COC(=O)c1cccc(Cn2cc(/C=N/c3ccc([O-])cc3)c3ccccc32)c1 ZINC000408544085 534266987 /nfs/dbraw/zinc/26/69/87/534266987.db2.gz UPFXTHUGGBKTJO-AFUMVMLFSA-N -1 3 384.435 4.932 40 30 GJEBHM [O-]/N=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1 ZINC000103841393 527589665 /nfs/dbraw/zinc/58/96/65/527589665.db2.gz NUKHRDSOJQJXLQ-CAOOACKPSA-N -1 3 385.055 4.599 40 30 GJEBHM O=C(C=C([O-])c1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000100244428 527592999 /nfs/dbraw/zinc/59/29/99/527592999.db2.gz MQFSFADSLXOZBH-WEVVVXLNSA-N -1 3 395.068 4.907 40 30 GJEBHM O=C(C=C([O-])C(F)(F)C(F)(F)C(F)(F)F)c1ccc(Br)cc1 ZINC000100244428 527593002 /nfs/dbraw/zinc/59/30/02/527593002.db2.gz MQFSFADSLXOZBH-WEVVVXLNSA-N -1 3 395.068 4.907 40 30 GJEBHM O=c1[nH]c2c(cc(Cl)cc2[N+](=O)[O-])nc1C=C([O-])c1cccc2ccccc21 ZINC000104238065 570299753 /nfs/dbraw/zinc/29/97/53/570299753.db2.gz XODISNQIEZBJJP-YBEGLDIGSA-N -1 3 393.786 4.532 40 30 GJEBHM CCCC(=O)Nc1ccc(/N=C/c2cc(Br)cc(C)c2[O-])cc1 ZINC000005950945 570462951 /nfs/dbraw/zinc/46/29/51/570462951.db2.gz GQXYUSHHQMSIGJ-RGVLZGJSSA-N -1 3 375.266 4.952 40 30 GJEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc(Cl)c3)sc2C1 ZINC000006764137 570575570 /nfs/dbraw/zinc/57/55/70/570575570.db2.gz WPUXTTBDHBLPQY-SNVBAGLBSA-N -1 3 389.933 4.525 40 30 GJEBHM