smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1 ZINC000408694447 556096479 /nfs/dbraw/zinc/09/64/79/556096479.db2.gz HJZFOHDVHVOSAL-UHFFFAOYSA-N -1 3 436.533 4.921 40 30 IJEBHM CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000408898610 556883366 /nfs/dbraw/zinc/88/33/66/556883366.db2.gz QHANIHYZGPHIIJ-UHFFFAOYSA-N -1 3 445.943 4.504 40 30 IJEBHM CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1[O-] ZINC000409209377 557000157 /nfs/dbraw/zinc/00/01/57/557000157.db2.gz GKQCZLDYMPMTKM-HBVQVORYSA-N -1 3 427.364 4.643 40 30 IJEBHM COc1cc(Br)cc(/C=N/c2ccc(I)cc2)c1[O-] ZINC000100399191 557259940 /nfs/dbraw/zinc/25/99/40/557259940.db2.gz ILZSAILPGOHUPX-CAOOACKPSA-N -1 3 432.055 4.519 40 30 IJEBHM C=CCOc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)cc1 ZINC000030757751 568865811 /nfs/dbraw/zinc/86/58/11/568865811.db2.gz ABQUWGTYKCYSPR-UHFFFAOYSA-N -1 3 442.924 4.958 40 30 IJEBHM CCCOc1cccc(C=NN=c2nc(NN=Cc3cccc(OCCC)c3)c(C)n[n-]2)c1 ZINC000027579477 568895071 /nfs/dbraw/zinc/89/50/71/568895071.db2.gz PERULHOHBHYVKA-ZZZAPRPPSA-N -1 3 447.543 4.650 40 30 IJEBHM CC(C)COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000017095581 569172419 /nfs/dbraw/zinc/17/24/19/569172419.db2.gz ONCLLGGEDCWCHP-AWEZNQCLSA-N -1 3 427.595 4.906 40 30 IJEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(C#N)c1C ZINC000017094848 569172757 /nfs/dbraw/zinc/17/27/57/569172757.db2.gz YZJYUZFYEQDKNL-UHFFFAOYSA-N -1 3 426.479 4.532 40 30 IJEBHM CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)c1[O-] ZINC000408860277 556872473 /nfs/dbraw/zinc/87/24/73/556872473.db2.gz XQUZRFLGEVWUJC-DHDCSXOGSA-N -1 3 437.290 4.584 40 30 IJEBHM O=C1[C@H]2[C@@H](C(=O)N1c1cccc3ccccc31)C1(/C=N/[O-])c3ccccc3C2c2ccccc21 ZINC000408729521 556161213 /nfs/dbraw/zinc/16/12/13/556161213.db2.gz CAMWPNGEOZQZLD-QMDILKSCSA-N -1 3 444.490 4.851 40 30 IJEBHM COc1ccc(C=NNc2nnc(SCc3ccc(Cl)c(Cl)c3)[n-]2)cc1OC ZINC000020258853 557004147 /nfs/dbraw/zinc/00/41/47/557004147.db2.gz HOWNINPBZOUVBE-ZVBGSRNCSA-N -1 3 438.340 4.867 40 30 IJEBHM COc1ccc(C=[NH+][N-]c2nnc(SCc3ccc(Cl)c(Cl)c3)[n-]2)cc1OC ZINC000020258853 557004148 /nfs/dbraw/zinc/00/41/48/557004148.db2.gz HOWNINPBZOUVBE-ZVBGSRNCSA-N -1 3 438.340 4.867 40 30 IJEBHM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC1([O-])C(=O)c2ccccc2C1=O ZINC000118928839 557406900 /nfs/dbraw/zinc/40/69/00/557406900.db2.gz NDGAEZMCRKSCSO-JJAANBCZSA-N -1 3 448.559 4.671 40 30 IJEBHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 ZINC000017095591 569172486 /nfs/dbraw/zinc/17/24/86/569172486.db2.gz FXPRJFJZFZHWNE-AWEZNQCLSA-N -1 3 427.595 4.906 40 30 IJEBHM COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1[O-] ZINC000408730909 556187141 /nfs/dbraw/zinc/18/71/41/556187141.db2.gz VOTDQRIDITXYDZ-UHFFFAOYSA-N -1 3 441.480 4.709 40 30 IJEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc([N+](=O)[O-])c3)sc2C1 ZINC000014271524 557332364 /nfs/dbraw/zinc/33/23/64/557332364.db2.gz AAPMARAHUMWIBV-ZDUSSCGKSA-N -1 3 442.566 4.806 40 30 IJEBHM [O-]c1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000059475483 557824903 /nfs/dbraw/zinc/82/49/03/557824903.db2.gz VOPPNYVYVSASPY-FOKLQQMPSA-N -1 3 429.236 4.761 40 30 IJEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3Br)sc2C1 ZINC000017098772 569173446 /nfs/dbraw/zinc/17/34/46/569173446.db2.gz KYGWXINNMILNQE-JTQLQIEISA-N -1 3 434.384 4.634 40 30 IJEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc(Br)c3)sc2C1 ZINC000017098769 569173453 /nfs/dbraw/zinc/17/34/53/569173453.db2.gz FMKABNJTONABQM-SNVBAGLBSA-N -1 3 434.384 4.634 40 30 IJEBHM N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000017992475 569283758 /nfs/dbraw/zinc/28/37/58/569283758.db2.gz AKUJOPCVVSTSBO-UODIDJSMSA-N -1 3 445.478 4.763 40 30 IJEBHM CCN(CC)c1ccc(C=NN2C(=S)N=NC2Cc2cccc3ccccc32)c([O-])c1 ZINC000010022395 569299204 /nfs/dbraw/zinc/29/92/04/569299204.db2.gz DHXIYXQVWLJXNS-PCLIKHOPSA-N -1 3 431.565 4.745 40 30 IJEBHM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)cc1 ZINC000408681016 556075905 /nfs/dbraw/zinc/07/59/05/556075905.db2.gz VRBRSTAYJFRGDG-UHFFFAOYSA-N -1 3 442.924 4.958 40 30 IJEBHM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Cl)c([O-])c(OC)c2)S1 ZINC000408860417 556872431 /nfs/dbraw/zinc/87/24/31/556872431.db2.gz VGDINBFFCHZZKH-CHHVJCJISA-N -1 3 425.293 4.608 40 30 IJEBHM O=C1[C@H]2[C@H](C(=O)N1/N=C/c1c([O-])ccc3ccccc31)C1c3ccccc3C2c2ccccc21 ZINC000409144869 556976215 /nfs/dbraw/zinc/97/62/15/556976215.db2.gz LMUCWJICXHBORI-WHOPKGIQSA-N -1 3 444.490 4.772 40 30 IJEBHM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c([O-])ccc2ccccc21 ZINC000409323476 557059726 /nfs/dbraw/zinc/05/97/26/557059726.db2.gz ODOZYKRUSKPMOU-UHFFFAOYSA-N -1 3 436.309 4.853 40 30 IJEBHM [O-]c1ccc(Br)cc1/C=N/N=C1/c2ccccc2-c2nc3ccccc3nc21 ZINC000059488018 557825447 /nfs/dbraw/zinc/82/54/47/557825447.db2.gz YSYYVWLMXZPIET-KXKXIFFMSA-N -1 3 429.277 4.950 40 30 IJEBHM CCOc1cc(/C=N\[O-])cc(I)c1OCc1ccc(F)cc1Cl ZINC000216825977 568860814 /nfs/dbraw/zinc/86/08/14/568860814.db2.gz RJGLEABXYHBVRE-ZBKNUEDVSA-N -1 3 449.647 4.870 40 30 IJEBHM COc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 ZINC000017095587 569172726 /nfs/dbraw/zinc/17/27/26/569172726.db2.gz MCKMJDZIWXQRKF-AWEZNQCLSA-N -1 3 427.595 4.906 40 30 IJEBHM CC(C)COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000017095582 569172844 /nfs/dbraw/zinc/17/28/44/569172844.db2.gz ONCLLGGEDCWCHP-CQSZACIVSA-N -1 3 427.595 4.906 40 30 IJEBHM C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccccc1[O-] ZINC000408599860 555958348 /nfs/dbraw/zinc/95/83/48/555958348.db2.gz MYZOWFOKDVHTBT-UHFFFAOYSA-N -1 3 435.336 4.874 40 30 IJEBHM C[C@H]1C[C@H](C(F)F)n2nc(C(=O)[N-]c3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)nc2N1 ZINC000001121008 568660168 /nfs/dbraw/zinc/66/01/68/568660168.db2.gz VGXCVJYJBDMTEG-MISXGVKJSA-N -1 3 448.543 4.625 40 30 IJEBHM [O-]c1ccc(Cl)cc1CN=Nc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1 ZINC000408975162 556905708 /nfs/dbraw/zinc/90/57/08/556905708.db2.gz IOKBLBUWOZNCCJ-ZMOGYAJESA-N -1 3 441.898 4.550 40 30 IJEBHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1Cl ZINC000017098716 569173423 /nfs/dbraw/zinc/17/34/23/569173423.db2.gz UENSSEDMXOELKI-NSHDSACASA-N -1 3 433.986 4.923 40 30 IJEBHM C=C(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c1 ZINC000224564044 518618736 /nfs/dbraw/zinc/61/87/36/518618736.db2.gz CEKIRWKYGTVDKU-UHFFFAOYSA-N -1 3 440.496 4.834 40 30 IJEBHM C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1[O-] ZINC000408600000 555958722 /nfs/dbraw/zinc/95/87/22/555958722.db2.gz QNTSCUPKNASEGF-UHFFFAOYSA-N -1 3 435.336 4.874 40 30 IJEBHM O=[N+]([O-])c1ccc(COc2c(Br)cc(/C=N/[O-])cc2Br)cc1 ZINC000409047914 556931829 /nfs/dbraw/zinc/93/18/29/556931829.db2.gz QAFMGWFVIOASIM-REZTVBANSA-N -1 3 430.052 4.507 40 30 IJEBHM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1[O-] ZINC000409326974 557061653 /nfs/dbraw/zinc/06/16/53/557061653.db2.gz PJRKSXIXLAPJIZ-LLVKDONJSA-N -1 3 434.721 4.914 40 30 IJEBHM C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1[O-] ZINC000409412715 557109132 /nfs/dbraw/zinc/10/91/32/557109132.db2.gz ZHZWFPHCGKFPCV-UHFFFAOYSA-N -1 3 435.336 4.874 40 30 IJEBHM CCCCCCCC[N-]S(=O)(=O)c1cc(Br)ccc1Br ZINC000147306015 568899516 /nfs/dbraw/zinc/89/95/16/568899516.db2.gz FJEAMNKNDCWBSJ-UHFFFAOYSA-N -1 3 427.202 4.850 40 30 IJEBHM CC(C)COc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000017095593 569173062 /nfs/dbraw/zinc/17/30/62/569173062.db2.gz VIRNUDCTILKHCF-AWEZNQCLSA-N -1 3 427.595 4.906 40 30 IJEBHM N#C[C@H](c1nc2ccccc2s1)[C@H](c1ccc(-c2ccccc2)o1)n1[n-]c(=O)cc1N ZINC000137090277 556795347 /nfs/dbraw/zinc/79/53/47/556795347.db2.gz NLJPWWYBZDMHAT-OYHNWAKOSA-N -1 3 427.489 4.619 40 30 IJEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000408841534 556867703 /nfs/dbraw/zinc/86/77/03/556867703.db2.gz JNUMVPJMVOXZCY-IBGZPJMESA-N -1 3 439.895 4.576 40 30 IJEBHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000014730316 557452467 /nfs/dbraw/zinc/45/24/67/557452467.db2.gz GQYLMOLJFFJRPR-UHFFFAOYSA-N -1 3 445.502 4.546 40 30 IJEBHM Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(O)c([O-])c(Br)c3)S2)cc1Cl ZINC000015015852 525971043 /nfs/dbraw/zinc/97/10/43/525971043.db2.gz AOQSPDOTDVANGV-NSIKDUERSA-N -1 3 439.718 4.714 40 30 IJEBHM C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccccc1[O-] ZINC000408599978 555958590 /nfs/dbraw/zinc/95/85/90/555958590.db2.gz QCDOVXQXBPIUKY-UHFFFAOYSA-N -1 3 435.336 4.874 40 30 IJEBHM COc1cc(/C=N/c2c(-c3ccc([O-])c(OC)c3)nc3ccccn32)cc2sc(=O)oc21 ZINC000016196045 556590395 /nfs/dbraw/zinc/59/03/95/556590395.db2.gz MZIPPZKMVVPXLK-WYMPLXKRSA-N -1 3 447.472 4.643 40 30 IJEBHM CCOc1cc(/C=N/[O-])cc(I)c1OCc1cccc(Cl)c1 ZINC000408936037 556895694 /nfs/dbraw/zinc/89/56/94/556895694.db2.gz JRJSCXVIUJXUNQ-DJKKODMXSA-N -1 3 431.657 4.730 40 30 IJEBHM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1[O-] ZINC000409322196 557059450 /nfs/dbraw/zinc/05/94/50/557059450.db2.gz KZUKGAPAHWZGKU-UHFFFAOYSA-N -1 3 434.721 4.743 40 30 IJEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3[N+](=O)[O-])sc2C1 ZINC000014271520 557332636 /nfs/dbraw/zinc/33/26/36/557332636.db2.gz LWCARBNNWHAHEZ-LBPRGKRZSA-N -1 3 442.566 4.806 40 30 IJEBHM COc1ccccc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000017095579 569173074 /nfs/dbraw/zinc/17/30/74/569173074.db2.gz SGZJTXBLILGHNC-ZDUSSCGKSA-N -1 3 427.595 4.906 40 30 IJEBHM C=CCOc1ccccc1/C=C1\SC(=S)N([N-]C(=O)c2ccc(C)cc2Cl)C1=O ZINC000408530318 555726996 /nfs/dbraw/zinc/72/69/96/555726996.db2.gz KFGFUMUPAUVMTD-PDGQHHTCSA-N -1 3 444.965 4.759 40 30 IJEBHM O=C1[C@@H]2[C@H](C(=O)N1c1cccc3ccccc31)C1(/C=N/[O-])c3ccccc3C2c2ccccc21 ZINC000408729522 556161249 /nfs/dbraw/zinc/16/12/49/556161249.db2.gz CAMWPNGEOZQZLD-QOVWTORSSA-N -1 3 444.490 4.851 40 30 IJEBHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2Cl)cc1 ZINC000030856512 556510284 /nfs/dbraw/zinc/51/02/84/556510284.db2.gz BPKXMNQFLAKWDB-UHFFFAOYSA-N -1 3 439.924 4.768 40 30 IJEBHM C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccccc1[O-] ZINC000409412078 557104802 /nfs/dbraw/zinc/10/48/02/557104802.db2.gz QVVDTFHEQAAINM-UHFFFAOYSA-N -1 3 435.336 4.874 40 30 IJEBHM O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccccc2[O-])N1CCc1ccccc1 ZINC000100924483 557278894 /nfs/dbraw/zinc/27/88/94/557278894.db2.gz CRUHVQAHHRHAFG-XQQWXCBZSA-N -1 3 447.535 4.651 40 30 IJEBHM COc1ccccc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000017095580 569172378 /nfs/dbraw/zinc/17/23/78/569172378.db2.gz SGZJTXBLILGHNC-CYBMUJFWSA-N -1 3 427.595 4.906 40 30 IJEBHM COc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 ZINC000017095588 569172496 /nfs/dbraw/zinc/17/24/96/569172496.db2.gz MCKMJDZIWXQRKF-CQSZACIVSA-N -1 3 427.595 4.906 40 30 IJEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc4c(c3)OCO4)sc2C1 ZINC000032126453 569460374 /nfs/dbraw/zinc/46/03/74/569460374.db2.gz XULKQOHEUSAPCX-CYBMUJFWSA-N -1 3 441.578 4.626 40 30 IJEBHM COc1cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)cc(Br)c1[O-] ZINC000083313391 556663502 /nfs/dbraw/zinc/66/35/02/556663502.db2.gz RDZAIBVULFAYCW-MFOYZWKCSA-N -1 3 447.354 4.540 40 30 IJEBHM COc1cc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)cc(Br)c1[O-] ZINC000059459436 557821389 /nfs/dbraw/zinc/82/13/89/557821389.db2.gz KDQPDKKYFSAJJZ-SXGWCWSVSA-N -1 3 433.327 4.672 40 30 IJEBHM O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc31)C1c3ccccc3C2(/C=N/[O-])c2ccccc21 ZINC000408729523 556161186 /nfs/dbraw/zinc/16/11/86/556161186.db2.gz CAMWPNGEOZQZLD-ZWDGUXALSA-N -1 3 444.490 4.851 40 30 IJEBHM COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc(Br)c1[O-] ZINC000009235031 556263143 /nfs/dbraw/zinc/26/31/43/556263143.db2.gz OYJUXOCIPXZXAI-RIYZIHGNSA-N -1 3 439.718 4.708 40 30 IJEBHM N#C[C@@H](c1nc2ccccc2s1)[C@@H](c1ccc(-c2ccccc2)o1)n1[n-]c(=O)cc1N ZINC000011612380 556342387 /nfs/dbraw/zinc/34/23/87/556342387.db2.gz NLJPWWYBZDMHAT-QRQCRPRQSA-N -1 3 427.489 4.619 40 30 IJEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3[N+](=O)[O-])sc2C1 ZINC000014271518 557430734 /nfs/dbraw/zinc/43/07/34/557430734.db2.gz LWCARBNNWHAHEZ-GFCCVEGCSA-N -1 3 442.566 4.806 40 30 IJEBHM CCOc1ccc(/C=N/c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c([O-])c1 ZINC000102934921 568890742 /nfs/dbraw/zinc/89/07/42/568890742.db2.gz SNRTVILBOVUKIN-HZHRSRAPSA-N -1 3 436.961 4.760 40 30 IJEBHM CCOc1cc(C(=O)NC(=S)[N-]c2sc(C)c(C)c2C#N)cc(OCC)c1OCC ZINC000008831550 569290932 /nfs/dbraw/zinc/29/09/32/569290932.db2.gz XADQFJDYKDXTJL-UHFFFAOYSA-N -1 3 447.582 4.560 40 30 IJEBHM C=CCOc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)c1 ZINC000022526886 519056366 /nfs/dbraw/zinc/05/63/66/519056366.db2.gz QCLFRLPDNISGCA-UHFFFAOYSA-N -1 3 442.924 4.958 40 30 IJEBHM C=CCOc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1 ZINC000409150036 556974789 /nfs/dbraw/zinc/97/47/89/556974789.db2.gz YQERVUMHJWJVTG-LDADJPATSA-N -1 3 444.965 4.759 40 30 IJEBHM Cc1ccc(-n2c([O-])c(N=Nc3ccccc3Cl)c(=O)n(-c3ccccc3)c2=S)cc1 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COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccccc2[O-])ccc1O ZINC000408721788 556148383 /nfs/dbraw/zinc/14/83/83/556148383.db2.gz YMIAEAGBZCPAHD-FOKLQQMPSA-N -1 3 438.281 4.934 40 30 IJEBHM CCOc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000409251127 557036611 /nfs/dbraw/zinc/03/66/11/557036611.db2.gz OPHGQTUNDYHFPO-NKVSQWTQSA-N -1 3 441.709 4.635 40 30 IJEBHM O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)c1c(=O)[n-]c(N3CCCCC3)nc1N2 ZINC000022607053 526965729 /nfs/dbraw/zinc/96/57/29/526965729.db2.gz NDDAMUAEULNYRF-QGZVFWFLSA-N -1 3 445.350 4.632 40 30 IJEBHM C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccccc1[O-] ZINC000408598730 555957215 /nfs/dbraw/zinc/95/72/15/555957215.db2.gz AFNLLVZHJHMHRN-UHFFFAOYSA-N -1 3 435.336 4.874 40 30 IJEBHM CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c([O-])c(OC)c3)S2)cc1 ZINC000408754459 556236911 /nfs/dbraw/zinc/23/69/11/556236911.db2.gz NNJQXSCIKMBRLS-YBEGLDIGSA-N -1 3 433.327 4.617 40 30 IJEBHM CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc(Cl)c1[O-] ZINC000408864996 556873340 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441.622 4.971 40 30 IJEBHM COc1cc(/C=N\[O-])cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408551445 555859367 /nfs/dbraw/zinc/85/93/67/555859367.db2.gz CUAAZUCAYYOPHX-SCDVKCJHSA-N -1 3 448.100 4.590 40 30 IJEBHM COC(=O)[C@@H](NC(=O)c1ccc(/N=C/c2ccccc2[O-])cc1)C12CC3CC(CC(C3)C1)C2 ZINC000008385575 556841199 /nfs/dbraw/zinc/84/11/99/556841199.db2.gz CWYHILHPMCLADW-NJZFWNLVSA-N -1 3 446.547 4.631 40 30 IJEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1[O-] ZINC000059105723 557814630 /nfs/dbraw/zinc/81/46/30/557814630.db2.gz FZQHXBVUEJLOPP-OQLLNIDSSA-N -1 3 437.290 4.584 40 30 IJEBHM COc1ccc2[nH]c(CN3CCC[C@H]3c3csc([N-]c4cc(C#N)ccn4)n3)cc2c1 ZINC000585295176 568632703 /nfs/dbraw/zinc/63/27/03/568632703.db2.gz OLIMPXZJDSQDLR-NRFANRHFSA-N -1 3 430.537 4.980 40 30 IJEBHM COc1ccc2[nH]c(CN3CCC[C@@H]3c3csc([N-]c4cc(C#N)ccn4)n3)cc2c1 ZINC000585295177 568633546 /nfs/dbraw/zinc/63/35/46/568633546.db2.gz OLIMPXZJDSQDLR-OAQYLSRUSA-N -1 3 430.537 4.980 40 30 IJEBHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc(C)c(C)c2C#N)cc1Br ZINC000017101985 569173937 /nfs/dbraw/zinc/17/39/37/569173937.db2.gz IRQMPSDMJVWZJB-UHFFFAOYSA-N -1 3 438.372 4.525 40 30 IJEBHM N#C[C@H](c1nc2ccccc2s1)[C@@H](c1ccc(-c2ccccc2)o1)n1[n-]c(=O)cc1N ZINC000137090316 556694111 /nfs/dbraw/zinc/69/41/11/556694111.db2.gz NLJPWWYBZDMHAT-NYHFZMIOSA-N -1 3 427.489 4.619 40 30 IJEBHM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Br)ccc2[O-])S1 ZINC000408871386 556875057 /nfs/dbraw/zinc/87/50/57/556875057.db2.gz XYUIUCQUMMBMMH-CHHVJCJISA-N -1 3 439.718 4.708 40 30 IJEBHM C=CCOc1cccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)c1 ZINC000409334201 557066693 /nfs/dbraw/zinc/06/66/93/557066693.db2.gz VCKGVJMCWUINOW-LDADJPATSA-N -1 3 444.965 4.759 40 30 IJEBHM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(O)cc1[O-] ZINC000409325518 557067044 /nfs/dbraw/zinc/06/70/44/557067044.db2.gz ZMZSHAXFUCFQAC-UHFFFAOYSA-N -1 3 442.313 4.500 40 30 IJEBHM Cc1c(C#N)c([N-]C(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)Nc1cccc(C)c1C ZINC000008926590 569292298 /nfs/dbraw/zinc/29/22/98/569292298.db2.gz MZBWMOLTBJTQBQ-UHFFFAOYSA-N -1 3 434.477 4.958 40 30 IJEBHM CCOc1cc(Br)cc(/C=N/N/C(=N/c2ccccc2)c2ccccn2)c1[O-] ZINC000001958596 555726608 /nfs/dbraw/zinc/72/66/08/555726608.db2.gz QSRSHVZGHQYFBC-ZVHZXABRSA-N -1 3 439.313 4.650 40 30 IJEBHM CC(C)(C)c1ccc(C2N=NC(=S)N2N=Cc2cc(Br)ccc2[O-])cc1 ZINC000013941012 556975064 /nfs/dbraw/zinc/97/50/64/556975064.db2.gz ZCJSKXOSCPDSOI-NHDPSOOVSA-N -1 3 431.359 4.882 40 30 IJEBHM O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1c([O-])ccc3ccccc31)C1c3ccccc3C2c2ccccc21 ZINC000409144863 556976224 /nfs/dbraw/zinc/97/62/24/556976224.db2.gz LMUCWJICXHBORI-PYAUOHCOSA-N -1 3 444.490 4.772 40 30 IJEBHM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)ccc1[O-] ZINC000409282198 557047505 /nfs/dbraw/zinc/04/75/05/557047505.db2.gz PBJNEGWYQPCDQN-UHFFFAOYSA-N -1 3 426.314 4.795 40 30 IJEBHM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(Br)c1[O-] ZINC000101466588 557123733 /nfs/dbraw/zinc/12/37/33/557123733.db2.gz NLQQNQDQZOBFMZ-JSDDMWTDSA-N -1 3 433.327 4.706 40 30 IJEBHM Cc1cc2c(cc1CN1CCCC[C@H]1c1csc([N-]c3cc(C#N)ccn3)n1)OCO2 ZINC000585293879 568632938 /nfs/dbraw/zinc/63/29/38/568632938.db2.gz BLWWFUBRADDOAG-IBGZPJMESA-N -1 3 433.537 4.918 40 30 IJEBHM CCOc1cc(/C=N\[O-])cc(I)c1OCc1ccc(Cl)cc1 ZINC000100250376 568791562 /nfs/dbraw/zinc/79/15/62/568791562.db2.gz NPFLQOJDWCRAJN-OCKHKDLRSA-N -1 3 431.657 4.730 40 30 IJEBHM CC(C)COc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000017095594 569172853 /nfs/dbraw/zinc/17/28/53/569172853.db2.gz VIRNUDCTILKHCF-CQSZACIVSA-N -1 3 427.595 4.906 40 30 IJEBHM Cc1ccccc1OCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000008831583 569290899 /nfs/dbraw/zinc/29/08/99/569290899.db2.gz GSWAXNIYRCMJQP-HNNXBMFYSA-N -1 3 441.622 4.971 40 30 IJEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc4c(c3)OCO4)sc2C1 ZINC000032126455 569460342 /nfs/dbraw/zinc/46/03/42/569460342.db2.gz XULKQOHEUSAPCX-ZDUSSCGKSA-N -1 3 441.578 4.626 40 30 IJEBHM N#C[C@@H](c1nc2ccccc2s1)[C@H](c1ccc(-c2ccccc2)o1)n1[n-]c(=O)cc1N ZINC000011612381 526498715 /nfs/dbraw/zinc/49/87/15/526498715.db2.gz NLJPWWYBZDMHAT-IVZQSRNASA-N -1 3 427.489 4.619 40 30 IJEBHM CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1[O-] ZINC000408533147 555746273 /nfs/dbraw/zinc/74/62/73/555746273.db2.gz PWKYMKSOZOEAFA-YBEGLDIGSA-N -1 3 433.327 4.753 40 30 IJEBHM CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc([O-])cc2)nnc1-c1ccncc1 ZINC000409189772 556995941 /nfs/dbraw/zinc/99/59/41/556995941.db2.gz SPTJKYCDYFNKHU-ZVHZXABRSA-N -1 3 446.492 4.876 40 30 IJEBHM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccccc1[O-] ZINC000409315790 557060425 /nfs/dbraw/zinc/06/04/25/557060425.db2.gz KPNCELRAJRDOMB-UHFFFAOYSA-N -1 3 426.314 4.795 40 30 IJEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)COc3ccccc3)sc2C1 ZINC000017095585 569172249 /nfs/dbraw/zinc/17/22/49/569172249.db2.gz YAUJRPLVXPOOAO-CQSZACIVSA-N -1 3 427.595 4.663 40 30 IJEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)COc3ccccc3)sc2C1 ZINC000017095586 569172610 /nfs/dbraw/zinc/17/26/10/569172610.db2.gz YAUJRPLVXPOOAO-AWEZNQCLSA-N -1 3 427.595 4.663 40 30 IJEBHM CCOc1cc(/C=N/[O-])cc(I)c1OCc1cc(C)cc(C)c1 ZINC000408942207 556897537 /nfs/dbraw/zinc/89/75/37/556897537.db2.gz YDPFWDIJPLKDRG-KEBDBYFISA-N -1 3 425.266 4.694 40 30 IJEBHM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1[O-] ZINC000409326975 557061664 /nfs/dbraw/zinc/06/16/64/557061664.db2.gz PJRKSXIXLAPJIZ-NSHDSACASA-N -1 3 434.721 4.914 40 30 IJEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Br)cc3)sc2C1 ZINC000000827132 557266345 /nfs/dbraw/zinc/26/63/45/557266345.db2.gz CWCQMQMWKKMDHX-JTQLQIEISA-N -1 3 434.384 4.634 40 30 IJEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(C#N)c1C ZINC000017094847 569172623 /nfs/dbraw/zinc/17/26/23/569172623.db2.gz DHZZSXWFKSOVOB-UHFFFAOYSA-N -1 3 426.479 4.532 40 30 IJEBHM Cc1c(C#N)c([N-]C(=O)c2cccc([N+](=O)[O-])c2)sc1C(=O)Nc1cccc(C)c1C ZINC000008926602 569292325 /nfs/dbraw/zinc/29/23/25/569292325.db2.gz VEXZJEIXRHMZKK-UHFFFAOYSA-N -1 3 434.477 4.958 40 30 IJEBHM COc1cc(Br)c(Br)c(C=Nc2cccc(C(C)=O)c2)c1[O-] ZINC000016321996 556600599 /nfs/dbraw/zinc/60/05/99/556600599.db2.gz HSOFUPDAEXSZFX-UFWORHAWSA-N -1 3 427.092 4.879 40 30 IJEBHM COc1cc(/C=N/[O-])ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000409008092 556916800 /nfs/dbraw/zinc/91/68/00/556916800.db2.gz SZWKSQBCBOBMBX-JFLMPSFJSA-N -1 3 434.536 4.989 40 30 IJEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccc([N+](=O)[O-])c3)sc2C1 ZINC000014271522 557332428 /nfs/dbraw/zinc/33/24/28/557332428.db2.gz AAPMARAHUMWIBV-CYBMUJFWSA-N -1 3 442.566 4.806 40 30 IJEBHM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)ccc1OC ZINC000014398200 557435942 /nfs/dbraw/zinc/43/59/42/557435942.db2.gz ZLBGJQLDIKIJIT-UHFFFAOYSA-N -1 3 440.496 4.616 40 30 IJEBHM CCCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2[O-])C2=C1CCCC2=O ZINC000409050232 556932487 /nfs/dbraw/zinc/93/24/87/556932487.db2.gz STBQEBKQOZMXRM-UHFFFAOYSA-N -1 3 430.342 4.978 40 30 IJEBHM O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1c([O-])ccc3ccccc31)C1c3ccccc3C2c2ccccc21 ZINC000409144856 556976271 /nfs/dbraw/zinc/97/62/71/556976271.db2.gz LMUCWJICXHBORI-KLMSHATBSA-N -1 3 444.490 4.772 40 30 IJEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2cccc3c(Cl)cccc23)c(C#N)c1C ZINC000014269829 557332074 /nfs/dbraw/zinc/33/20/74/557332074.db2.gz NLUMCNKHFCKMJO-UHFFFAOYSA-N -1 3 443.937 4.648 40 30 IJEBHM Cc1cc2c(cc1CN1CCCC[C@@H]1c1csc([N-]c3cc(C#N)ccn3)n1)OCO2 ZINC000585293883 568633046 /nfs/dbraw/zinc/63/30/46/568633046.db2.gz BLWWFUBRADDOAG-LJQANCHMSA-N -1 3 433.537 4.918 40 30 IJEBHM Cc1sc([N-]C(=S)NC(=O)c2cc(Br)ccc2Cl)c(C#N)c1C ZINC000017096165 569172521 /nfs/dbraw/zinc/17/25/21/569172521.db2.gz DXNANJUVTGSRHH-UHFFFAOYSA-N -1 3 428.764 4.779 40 30 IJEBHM COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1[O-] ZINC000408752080 556235412 /nfs/dbraw/zinc/23/54/12/556235412.db2.gz FIEMXXAJYMAJHL-RIYZIHGNSA-N -1 3 439.718 4.708 40 30 IJEBHM COc1cc(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc(Cl)c1[O-] ZINC000015932026 556986196 /nfs/dbraw/zinc/98/61/96/556986196.db2.gz HYGPOLDCUZTTQJ-AUWJEWJLSA-N -1 3 428.819 4.965 40 30 IJEBHM