smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1cccc(C)c1 ZINC000000807754 203953213 /nfs/dbraw/zinc/95/32/13/203953213.db2.gz WGTNRVFHDJIHAW-LPHOPBHVSA-N 0 2 373.474 3.761 50 0 FHAALN Cc1c(Cl)ccc(S(=O)(=O)Nc2cccc3c[nH]nc32)c1Cl ZINC000001427071 204005368 /nfs/dbraw/zinc/00/53/68/204005368.db2.gz VUQSDLSDBVDBJZ-UHFFFAOYSA-N 0 2 356.234 3.979 50 0 FHAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccncc2)c1=O ZINC000002273284 204031988 /nfs/dbraw/zinc/03/19/88/204031988.db2.gz IHGFRIBVAUJYLL-UHFFFAOYSA-N 0 2 351.406 3.545 50 0 biogenic,in-vitro FHAALN Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000005602610 204217192 /nfs/dbraw/zinc/21/71/92/204217192.db2.gz BNNKAAJMTNTJHL-UHFFFAOYSA-N 0 2 367.780 3.510 50 0 FHAALN CC[C@@H](Sc1nnc(C)c(=O)[nH]1)C(=O)Nc1cccc2ccccc21 ZINC000005095127 204191815 /nfs/dbraw/zinc/19/18/15/204191815.db2.gz DQDGDXQICZPJBP-OAHLLOKOSA-N 0 2 354.435 3.548 50 0 biogenic FHAALN O=C(Cc1ccccc1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000005840228 204226954 /nfs/dbraw/zinc/22/69/54/204226954.db2.gz QIDDYYSCMSGRBA-UHFFFAOYSA-N 0 2 355.246 3.755 50 0 FHAALN COc1cccc(NS(=O)(=O)c2ccc(-c3cc(C)no3)s2)c1 ZINC000006887764 204279648 /nfs/dbraw/zinc/27/96/48/204279648.db2.gz CHUIFJQOFDHAJH-UHFFFAOYSA-N 0 2 350.421 3.521 50 0 FHAALN Cn1ccnc1[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1ccccc1 ZINC000009156638 204356843 /nfs/dbraw/zinc/35/68/43/204356843.db2.gz HNQVHKGKMATYDH-SFHVURJKSA-N 0 2 357.816 3.661 50 0 FHAALN Cc1nn(-c2ccc(C)cc2)c(C)c1S(=O)(=O)Nc1ccccc1C ZINC000064947018 205309424 /nfs/dbraw/zinc/30/94/24/205309424.db2.gz FFTWWGZANJUWLJ-UHFFFAOYSA-N 0 2 355.463 3.907 50 0 FHAALN COc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C)o3)s2)cc1 ZINC000065003747 205313777 /nfs/dbraw/zinc/31/37/77/205313777.db2.gz HFSKIASKMGVNCT-UHFFFAOYSA-N 0 2 350.421 3.521 50 0 FHAALN O=C(c1ccc2c(c1)[nH]c(=S)n(C1CCCC1)c2=O)N1CCCCCC1 ZINC000002971692 206156795 /nfs/dbraw/zinc/15/67/95/206156795.db2.gz FAWVPFHQJOPOLB-UHFFFAOYSA-N 0 2 371.506 3.817 50 0 FHAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1OC ZINC000001157003 206145556 /nfs/dbraw/zinc/14/55/56/206145556.db2.gz GQAGBXMYJCGVLR-UHFFFAOYSA-N 0 2 362.234 3.811 50 0 FHAALN C[C@H]1CCCC[C@@H]1NC(=O)CCCn1c(=O)c2sccc2[nH]c1=S ZINC000101611285 206228765 /nfs/dbraw/zinc/22/87/65/206228765.db2.gz OYDPYXOQZFRZMQ-RYUDHWBXSA-N 0 2 365.524 3.596 50 0 FHAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCCCCC1 ZINC000004998640 263337618 /nfs/dbraw/zinc/33/76/18/263337618.db2.gz SVTZVAYLOLMODP-UHFFFAOYSA-N 0 2 364.492 3.565 50 0 FHAALN O=S(=O)(Nc1cccc(-c2ccno2)c1)c1ccc(-c2cc[nH]n2)s1 ZINC000085664866 527251804 /nfs/dbraw/zinc/25/18/04/527251804.db2.gz PWJCSHIZAIXHGI-UHFFFAOYSA-N 0 2 372.431 3.594 50 0 FHAALN O=S(=O)(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)cc1 ZINC000000674508 568075433 /nfs/dbraw/zinc/07/54/33/568075433.db2.gz SWLAKVCPDFLJCT-UHFFFAOYSA-N 0 2 351.840 3.659 50 0 FHAALN CC(C)(O)c1cc2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)o1 ZINC000085996821 570512589 /nfs/dbraw/zinc/51/25/89/570512589.db2.gz FJWVISOPPWPZGU-UHFFFAOYSA-N 0 2 352.342 3.845 50 0 FHAALN COc1ccc(C(=O)C=C(O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000101354914 570818936 /nfs/dbraw/zinc/81/89/36/570818936.db2.gz IPJUMZLIKPRVLZ-UHFFFAOYSA-N 0 2 366.200 3.783 50 0 FHAALN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CC(C)C)cc2)s1 ZINC000024432600 570829741 /nfs/dbraw/zinc/82/97/41/570829741.db2.gz PRGYSPWWHDZRHO-UHFFFAOYSA-N 0 2 352.481 3.842 50 0 FHAALN CCn1c(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2[nH]c1=S ZINC000102751987 570838291 /nfs/dbraw/zinc/83/82/91/570838291.db2.gz VWZWYLOWAQUXQL-UHFFFAOYSA-N 0 2 359.838 3.611 50 0 FHAALN CC(C)(C)CC(=O)Nc1ccccc1NS(=O)(=O)c1cccs1 ZINC000023194881 570959167 /nfs/dbraw/zinc/95/91/67/570959167.db2.gz XVKHGZZNIRYEEP-UHFFFAOYSA-N 0 2 352.481 3.924 50 0 FHAALN O=S(=O)(NC(=S)Nc1ccccc1)c1cc(Cl)sc1Cl ZINC000005331822 571073346 /nfs/dbraw/zinc/07/33/46/571073346.db2.gz KWPVZWWKPDSMRB-UHFFFAOYSA-N 0 2 367.304 3.730 50 0 FHAALN CSc1cccc(NS(=O)(=O)c2ccc(-c3cc[nH]n3)s2)c1 ZINC000075351849 571162002 /nfs/dbraw/zinc/16/20/02/571162002.db2.gz RIBROAWHZWNZNY-UHFFFAOYSA-N 0 2 351.478 3.661 50 0 FHAALN COc1ccc(-c2c(=O)c3c(O)cc(O)cc3oc2C(F)(F)F)cc1 ZINC000006006924 571170521 /nfs/dbraw/zinc/17/05/21/571170521.db2.gz LBGLVUDKHNDQAJ-UHFFFAOYSA-N 0 2 352.264 3.899 50 0 biogenic FHAALN Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000014254388 571271817 /nfs/dbraw/zinc/27/18/17/571271817.db2.gz ZJLYHRFMJMIWBO-UHFFFAOYSA-N 0 2 361.854 3.943 50 0 FHAALN O=S(=O)(Nc1nc2ccccc2s1)c1ccccc1Br ZINC000037385847 571283933 /nfs/dbraw/zinc/28/39/33/571283933.db2.gz DWKZEAXOUQWYMB-UHFFFAOYSA-N 0 2 369.265 3.860 50 0 FHAALN O=C(Nc1nc(-c2ccoc2)n[nH]1)c1ccc(C2SCCS2)cc1 ZINC000095369313 571328997 /nfs/dbraw/zinc/32/89/97/571328997.db2.gz JJQAPSBKFHCQDU-UHFFFAOYSA-N 0 2 358.448 3.796 50 0 FHAALN O=S(=O)(Nc1nnc(-c2ccccc2)o1)c1cccc(Cl)c1Cl ZINC000095944003 571332460 /nfs/dbraw/zinc/33/24/60/571332460.db2.gz OMGTUPDCACSDCX-UHFFFAOYSA-N 0 2 370.217 3.844 50 0 FHAALN CCC[C@H](C)c1cc(NS(=O)(=O)c2ccc3oc(CC)nc3c2)[nH]n1 ZINC000096007270 571333890 /nfs/dbraw/zinc/33/38/90/571333890.db2.gz BOZQFXJMPYPINE-NSHDSACASA-N 0 2 362.455 3.818 50 0 FHAALN CCc1nc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)no1 ZINC000021702006 571335593 /nfs/dbraw/zinc/33/55/93/571335593.db2.gz ILOYXHNBDBDJRZ-UHFFFAOYSA-N 0 2 369.855 3.815 50 0 FHAALN O=C(CCCCn1c(=O)c2sccc2[nH]c1=S)NCc1ccccc1 ZINC000002925459 571341841 /nfs/dbraw/zinc/34/18/41/571341841.db2.gz JYVXOQRQZUFHPO-UHFFFAOYSA-N 0 2 373.503 3.607 50 0 FHAALN CCCC[C@H](CC)CNC(=O)CCn1c(=O)c2sccc2[nH]c1=S ZINC000002932414 571341916 /nfs/dbraw/zinc/34/19/16/571341916.db2.gz HDNGYTWUOTXGCY-LBPRGKRZSA-N 0 2 367.540 3.843 50 0 FHAALN CCCn1c(=O)c2ccc(C(=O)N3CCCC[C@@H]3CC)cc2[nH]c1=S ZINC000003043473 571343967 /nfs/dbraw/zinc/34/39/67/571343967.db2.gz UOLQOBOYKHKMTD-AWEZNQCLSA-N 0 2 359.495 3.874 50 0 FHAALN CCOC(=O)c1cnc(SC)nc1Nc1cc(-c2ccccc2)no1 ZINC000001414958 204006050 /nfs/dbraw/zinc/00/60/50/204006050.db2.gz JXCNWJMDIXDVMZ-UHFFFAOYSA-N 0 2 356.407 3.774 50 0 FHAALN O=S(=O)(Nc1ccccn1)c1ccc(Br)c2ccccc21 ZINC000001518024 204012305 /nfs/dbraw/zinc/01/23/05/204012305.db2.gz SMJSAJYTELOADB-UHFFFAOYSA-N 0 2 363.236 3.798 50 0 FHAALN CCOc1ccc(S(=O)(=O)Nc2nc3ccc(OC)cc3s2)cc1 ZINC000002754963 204054770 /nfs/dbraw/zinc/05/47/70/204054770.db2.gz PVYOESBBNQERMG-UHFFFAOYSA-N 0 2 364.448 3.504 50 0 FHAALN Cc1ccccc1Cn1ccc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000002767523 204056107 /nfs/dbraw/zinc/05/61/07/204056107.db2.gz CCTPSYUDMGNRBM-UHFFFAOYSA-N 0 2 361.854 3.694 50 0 FHAALN Cc1cccc(Cn2cc(NS(=O)(=O)c3cc(C)ccc3C)cn2)c1 ZINC000002791661 204057857 /nfs/dbraw/zinc/05/78/57/204057857.db2.gz SOXQSXNOIULTMK-UHFFFAOYSA-N 0 2 355.463 3.657 50 0 FHAALN CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1ccccc1C ZINC000004577215 204147849 /nfs/dbraw/zinc/14/78/49/204147849.db2.gz JTUAJTCMBOYKFB-QFBILLFUSA-N 0 2 373.474 3.761 50 0 FHAALN COc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000004575150 204148553 /nfs/dbraw/zinc/14/85/53/204148553.db2.gz RLKAPIITTLLMJA-UHFFFAOYSA-N 0 2 371.245 3.834 50 0 FHAALN Cc1ccc(-c2nnc(NCCc3c[nH]c4ccc(C)cc34)[nH]c2=O)cc1 ZINC000004818466 204166322 /nfs/dbraw/zinc/16/63/22/204166322.db2.gz YRYXAERGSKKAET-UHFFFAOYSA-N 0 2 359.433 3.585 50 0 FHAALN O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)c(F)c1F ZINC000005602696 204217015 /nfs/dbraw/zinc/21/70/15/204217015.db2.gz MDQGIOODYPOUTG-UHFFFAOYSA-N 0 2 371.258 3.803 50 0 FHAALN CCc1cc2c(ncnc2SCc2nc(=O)c3sccc3[nH]2)s1 ZINC000006618055 204256813 /nfs/dbraw/zinc/25/68/13/204256813.db2.gz VEYZTMCLIMKSPJ-UHFFFAOYSA-N 0 2 360.489 3.844 50 0 FHAALN O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000007050829 204287273 /nfs/dbraw/zinc/28/72/73/204287273.db2.gz KIOMQHBLHFOSLO-UHFFFAOYSA-N 0 2 358.444 3.801 50 0 FHAALN CCOc1ccccc1NS(=O)(=O)c1cc(Cl)c(C)cc1OC ZINC000008132613 204318970 /nfs/dbraw/zinc/31/89/70/204318970.db2.gz RKAYIWMSGAQCMJ-UHFFFAOYSA-N 0 2 355.843 3.857 50 0 FHAALN CCc1ccc(OCCSc2nnc(-c3ccccc3)c(=O)[nH]2)cc1 ZINC000009052751 204352691 /nfs/dbraw/zinc/35/26/91/204352691.db2.gz WDDGCITWBGSFJZ-UHFFFAOYSA-N 0 2 353.447 3.978 50 0 FHAALN O=C([O-])c1cc([NH+]2CCCCCC2)ccc1NC(=O)COc1ccccc1 ZINC000045967594 205127606 /nfs/dbraw/zinc/12/76/06/205127606.db2.gz FWMVULMSZZLDFT-UHFFFAOYSA-N 0 2 368.433 3.783 50 0 FHAALN Cc1nc(-c2ccccc2)sc1C(=O)Nc1nc(-c2ccoc2)n[nH]1 ZINC000048312520 205157759 /nfs/dbraw/zinc/15/77/59/205157759.db2.gz BKNQFPWEAOAIFR-UHFFFAOYSA-N 0 2 351.391 3.749 50 0 FHAALN Cc1ccc(NC(=O)C2CC2)cc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000048354260 205160217 /nfs/dbraw/zinc/16/02/17/205160217.db2.gz BKTHVFUVPIVLPA-UHFFFAOYSA-N 0 2 370.883 3.859 50 0 FHAALN CC(C)c1ccccc1NS(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000058440823 205275308 /nfs/dbraw/zinc/27/53/08/205275308.db2.gz NEUAXHQFBPNBRW-UHFFFAOYSA-N 0 2 355.463 3.856 50 0 FHAALN CCCn1nccc1-c1csc(S(=O)(=O)Nc2cccc(F)c2)c1 ZINC000065112563 205318004 /nfs/dbraw/zinc/31/80/04/205318004.db2.gz UVXMOLZMOLFRCB-UHFFFAOYSA-N 0 2 365.455 3.962 50 0 FHAALN CCc1nnc(-c2csc(S(=O)(=O)Nc3cc(C)ccc3C)c2)o1 ZINC000065098655 205318744 /nfs/dbraw/zinc/31/87/44/205318744.db2.gz PKYYBTGWFNSBRI-UHFFFAOYSA-N 0 2 363.464 3.778 50 0 FHAALN CCc1ccc(NS(=O)(=O)c2c(C)nc3sc(C(C)C)nn32)cc1 ZINC000065183839 205321693 /nfs/dbraw/zinc/32/16/93/205321693.db2.gz LJVOWMPYHPLKOQ-UHFFFAOYSA-N 0 2 364.496 3.586 50 0 FHAALN O=C([O-])c1ccc[nH+]c1NCc1cccnc1Oc1ccc(F)c(F)c1 ZINC000067872300 205398858 /nfs/dbraw/zinc/39/88/58/205398858.db2.gz VNPXOWHLZPTWHU-UHFFFAOYSA-N 0 2 357.316 3.857 50 0 FHAALN Cc1ccc(-c2c[nH]nc2[C@@H]2CCCN(c3[nH+]cccc3C(=O)[O-])C2)cc1 ZINC000067909991 205402321 /nfs/dbraw/zinc/40/23/21/205402321.db2.gz RSDVIGDEFYSRDS-MRXNPFEDSA-N 0 2 362.433 3.862 50 0 FHAALN CCc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)s1 ZINC000005329312 206193891 /nfs/dbraw/zinc/19/38/91/206193891.db2.gz DIPDUGKIWJMEHB-UHFFFAOYSA-N 0 2 364.492 3.547 50 0 FHAALN CCOC(=O)C1C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(F)cc1 ZINC000005564436 206197916 /nfs/dbraw/zinc/19/79/16/206197916.db2.gz ZRNKNSQVRXGIJH-KRWDZBQOSA-N 0 2 355.365 3.597 50 0 FHAALN O=S(=O)(Nc1ccc(OC(F)F)c(Cl)c1)c1ccccc1F ZINC000006328776 206242415 /nfs/dbraw/zinc/24/24/15/206242415.db2.gz FLLREBSCSCZUSD-UHFFFAOYSA-N 0 2 351.733 3.881 50 0 FHAALN Cc1nn(Cc2cccc(F)c2)c(C)c1NS(=O)(=O)c1cccs1 ZINC000014231677 206311600 /nfs/dbraw/zinc/31/16/00/206311600.db2.gz UDMSYTIUUPMAQS-UHFFFAOYSA-N 0 2 365.455 3.550 50 0 FHAALN CCc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)s1 ZINC000005330051 132257265 /nfs/dbraw/zinc/25/72/65/132257265.db2.gz DQZOFDAZZPEWKM-UHFFFAOYSA-N 0 2 364.492 3.628 50 0 FHAALN O=C([O-])c1ccc[nH+]c1N1CCC[C@@H](c2n[nH]cc2-c2ccc(F)cc2)C1 ZINC000067790175 136137573 /nfs/dbraw/zinc/13/75/73/136137573.db2.gz ZVGDFBCKRRHVNX-CQSZACIVSA-N 0 2 366.396 3.693 50 0 FHAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(C)cn2)c1=O ZINC000100504433 570504693 /nfs/dbraw/zinc/50/46/93/570504693.db2.gz LAPPBHSKRFTXFH-UHFFFAOYSA-N 0 2 365.433 3.853 50 0 FHAALN CCCCn1c2ccccc2c(O)c(C(=O)Nc2cccc(OC)c2)c1=O ZINC000100512636 570505080 /nfs/dbraw/zinc/50/50/80/570505080.db2.gz UYIGKCWZDZWXSJ-UHFFFAOYSA-N 0 2 366.417 3.768 50 0 FHAALN CC(C)(C)c1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3 ZINC000100819659 570603146 /nfs/dbraw/zinc/60/31/46/570603146.db2.gz AIRGEBDQLAFEBV-UHFFFAOYSA-N 0 2 362.429 3.813 50 0 FHAALN CCc1cccc(S(=O)(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1 ZINC000080937989 570654335 /nfs/dbraw/zinc/65/43/35/570654335.db2.gz LUHSVAYLPTYLOX-UHFFFAOYSA-N 0 2 355.463 3.852 50 0 FHAALN Cc1ccc(Cc2c(C)nc3[nH]c(CNc4ccc(C)cc4)nn3c2=O)cc1 ZINC000101803027 570824161 /nfs/dbraw/zinc/82/41/61/570824161.db2.gz NACGWFFEMKQLBJ-UHFFFAOYSA-N 0 2 373.460 3.546 50 0 FHAALN COc1cc(F)c(S(=O)(=O)Nc2ccccc2C(C)C)cc1OC ZINC000026528548 571006286 /nfs/dbraw/zinc/00/62/86/571006286.db2.gz GUHQALGDWHWTHO-UHFFFAOYSA-N 0 2 353.415 3.767 50 0 FHAALN CCCn1c(O)c(C(=O)Nc2cccc(C)c2C)c(=O)c2ccccc21 ZINC000001240889 571043825 /nfs/dbraw/zinc/04/38/25/571043825.db2.gz KQMTWCAOEFDIKV-UHFFFAOYSA-N 0 2 350.418 3.986 50 0 FHAALN CCCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000001240889 571043829 /nfs/dbraw/zinc/04/38/29/571043829.db2.gz KQMTWCAOEFDIKV-UHFFFAOYSA-N 0 2 350.418 3.986 50 0 FHAALN O=c1c(S(=O)(=O)c2cccc(F)c2)c[nH]c2c(F)ccc(Cl)c12 ZINC000015829511 571130195 /nfs/dbraw/zinc/13/01/95/571130195.db2.gz QWLABBOLIKOAAB-UHFFFAOYSA-N 0 2 355.749 3.705 50 0 FHAALN CCC(=O)Nc1nc2cc(NS(=O)(=O)c3cccs3)ccc2s1 ZINC000033116454 571156359 /nfs/dbraw/zinc/15/63/59/571156359.db2.gz CCDUZMRQHBCYDC-UHFFFAOYSA-N 0 2 367.477 3.507 50 0 FHAALN COc1ccc([C@@H]2CCCN2Cc2nc(=O)c3sccc3[nH]2)c(OC)c1 ZINC000035306343 571156398 /nfs/dbraw/zinc/15/63/98/571156398.db2.gz JQDOGRJZJZCWDO-HNNXBMFYSA-N 0 2 371.462 3.751 50 0 FHAALN Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1cccc(F)c1 ZINC000075433557 571178609 /nfs/dbraw/zinc/17/86/09/571178609.db2.gz FDTNGMSQFMMFTA-UHFFFAOYSA-N 0 2 363.389 3.568 50 0 FHAALN Oc1ccccc1-c1nc(-c2ccccc2O)nc(-c2ccccc2O)n1 ZINC000072411036 571191951 /nfs/dbraw/zinc/19/19/51/571191951.db2.gz DKRCVUUXEKRTBI-UHFFFAOYSA-N 0 2 357.369 3.989 50 0 FHAALN CCN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000007054073 571259626 /nfs/dbraw/zinc/25/96/26/571259626.db2.gz QGVKVDKPSDBSLO-UHFFFAOYSA-N 0 2 372.899 3.684 50 0 FHAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(C[C@@H](C)c1ccccc1)c2=O ZINC000017113814 571275150 /nfs/dbraw/zinc/27/51/50/571275150.db2.gz MGGWXYYZUWNLJD-GFCCVEGCSA-N 0 2 354.431 3.649 50 0 FHAALN Cc1cc(S(=O)(=O)Nc2nnc(-c3ccc(C)c(F)c3)o2)c(C)s1 ZINC000253433284 571316719 /nfs/dbraw/zinc/31/67/19/571316719.db2.gz VEZQBYFXDIYPMP-UHFFFAOYSA-N 0 2 367.427 3.663 50 0 FHAALN O=C(CCCCn1c(=O)c2sccc2[nH]c1=S)NC1CCCCC1 ZINC000002925483 571341816 /nfs/dbraw/zinc/34/18/16/571341816.db2.gz RGQWVWSSVYWGNG-UHFFFAOYSA-N 0 2 365.524 3.740 50 0 FHAALN O=S(=O)(Nc1ccccc1OC(F)F)c1ccc(Cl)cc1F ZINC000003328143 204090727 /nfs/dbraw/zinc/09/07/27/204090727.db2.gz ZHKWVAWDJQANJN-UHFFFAOYSA-N 0 2 351.733 3.881 50 0 FHAALN 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COC(=O)c1sccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C ZINC000006623470 206243387 /nfs/dbraw/zinc/24/33/87/206243387.db2.gz WGJPKHVWJAWCCT-UHFFFAOYSA-N 0 2 367.492 3.941 50 0 FHAALN CCOC(=O)c1c(CC)c(C)sc1NS(=O)(=O)c1ccccc1 ZINC000002744349 206231436 /nfs/dbraw/zinc/23/14/36/206231436.db2.gz HTAKFWPATZTAFB-UHFFFAOYSA-N 0 2 353.465 3.596 50 0 FHAALN COC(=O)c1sccc1NS(=O)(=O)c1c(Cl)cccc1Cl ZINC000008778957 206247681 /nfs/dbraw/zinc/24/76/81/206247681.db2.gz WJYOKVCSJRMFKN-UHFFFAOYSA-N 0 2 366.247 3.642 50 0 FHAALN COc1ccc(C(=O)Nc2ccc([N@@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])cc1 ZINC000064589109 136133333 /nfs/dbraw/zinc/13/33/33/136133333.db2.gz TXMGBWYINDJDSD-AWEZNQCLSA-N 0 2 368.433 3.882 50 0 FHAALN COc1ccc(C(=O)Nc2ccc([N@H+]3CCC[C@H](C)C3)cc2C(=O)[O-])cc1 ZINC000064589109 136133334 /nfs/dbraw/zinc/13/33/34/136133334.db2.gz TXMGBWYINDJDSD-AWEZNQCLSA-N 0 2 368.433 3.882 50 0 FHAALN CC(C)CCn1cc([C@H](C(=O)[O-])[N@H+](C)Cc2ccnc3ccccc23)cn1 ZINC000095372387 570456497 /nfs/dbraw/zinc/45/64/97/570456497.db2.gz VDAKBQZAMYDPRT-HXUWFJFHSA-N 0 2 366.465 3.735 50 0 FHAALN CC(C)CCn1cc([C@H](C(=O)[O-])[N@@H+](C)Cc2ccnc3ccccc23)cn1 ZINC000095372387 570456502 /nfs/dbraw/zinc/45/65/02/570456502.db2.gz VDAKBQZAMYDPRT-HXUWFJFHSA-N 0 2 366.465 3.735 50 0 FHAALN Cc1ccc(NC(=O)c2c(O)c3ccccc3n(CC(C)C)c2=O)cc1 ZINC000100470836 570504554 /nfs/dbraw/zinc/50/45/54/570504554.db2.gz OCYXHDZUAQHXQF-UHFFFAOYSA-N 0 2 350.418 3.924 50 0 FHAALN CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc21 ZINC000005136445 570589742 /nfs/dbraw/zinc/58/97/42/570589742.db2.gz SBAZNVJZEBCVHP-UHFFFAOYSA-N 0 2 370.883 3.501 50 0 FHAALN Cc1ccc([C@@H]2CCN(C(=O)N=c3ncn(C4CCCCC4)[nH]3)C2)c(C)c1 ZINC000329960202 570690099 /nfs/dbraw/zinc/69/00/99/570690099.db2.gz QZGHAUVJJVRFEF-QGZVFWFLSA-N 0 2 367.497 3.843 50 0 FHAALN Cc1nccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)s3)c2)n1 ZINC000032592387 570750285 /nfs/dbraw/zinc/75/02/85/570750285.db2.gz XHAWODNPKZPXCZ-UHFFFAOYSA-N 0 2 365.867 3.968 50 0 FHAALN CCn1c(=O)c2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2[nH]c1=S ZINC000102333700 570830581 /nfs/dbraw/zinc/83/05/81/570830581.db2.gz XTXLXTVMELANIQ-UHFFFAOYSA-N 0 2 353.447 3.574 50 0 FHAALN CCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=N)S1 ZINC000001219397 570881469 /nfs/dbraw/zinc/88/14/69/570881469.db2.gz DNJPEVXZGAPYLR-MMPJLAELSA-N 0 2 369.233 3.728 50 0 FHAALN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cc(Cl)ccc1O ZINC000035592601 571077537 /nfs/dbraw/zinc/07/75/37/571077537.db2.gz AZNZJTIRAASRLR-UHFFFAOYSA-N 0 2 355.843 3.978 50 0 FHAALN O=C(c1c(O)cc(F)cc1F)N1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000084600319 571092198 /nfs/dbraw/zinc/09/21/98/571092198.db2.gz WTLZMOJRVCADNZ-LLVKDONJSA-N 0 2 358.344 3.831 50 0 FHAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cccc(C2SCCCS2)c1 ZINC000018708301 571122562 /nfs/dbraw/zinc/12/25/62/571122562.db2.gz SCIXOAACDKJXRP-UHFFFAOYSA-N 0 2 369.537 3.696 50 0 FHAALN O=c1nc(CN2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)[nH]c2ccsc21 ZINC000253536386 571137619 /nfs/dbraw/zinc/13/76/19/571137619.db2.gz DPNPGWFCMXEPLP-CQSZACIVSA-N 0 2 369.425 3.749 50 0 FHAALN Cc1nnc(-c2csc(S(=O)(=O)Nc3cccc(Cl)c3)c2)o1 ZINC000035527623 571181427 /nfs/dbraw/zinc/18/14/27/571181427.db2.gz OURUEXLXYBSBOY-UHFFFAOYSA-N 0 2 355.828 3.561 50 0 FHAALN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2Br)[NH2+]1 ZINC000004012521 571204104 /nfs/dbraw/zinc/20/41/04/571204104.db2.gz KWMNDHRTULLQGP-HOTGVXAUSA-N 0 2 371.234 3.619 50 0 biogenic FHAALN O=S(=O)(Nc1ccccc1OC1CCCC1)c1c[nH]c2ncccc12 ZINC000057118840 571318915 /nfs/dbraw/zinc/31/89/15/571318915.db2.gz SUXOHWGICZRJPV-UHFFFAOYSA-N 0 2 357.435 3.685 50 0 FHAALN O=S(=O)(Nc1cc(Cl)cc(Cl)c1O)c1cccc(F)c1F ZINC000095982806 571333391 /nfs/dbraw/zinc/33/33/91/571333391.db2.gz DOMJWUZVJFAQNZ-UHFFFAOYSA-N 0 2 354.161 3.778 50 0 FHAALN O=S(=O)(Nc1ccc(F)cc1)c1ccc(-c2ccc(Cl)nn2)s1 ZINC000021727918 571335940 /nfs/dbraw/zinc/33/59/40/571335940.db2.gz XTRUZTTUONQGEJ-UHFFFAOYSA-N 0 2 369.830 3.798 50 0 FHAALN CCCCCNC(=O)CCCCCn1c(=O)c2sccc2[nH]c1=S ZINC000002925553 571341810 /nfs/dbraw/zinc/34/18/10/571341810.db2.gz NYNIQGXRIILQQQ-UHFFFAOYSA-N 0 2 367.540 3.987 50 0 FHAALN O=C(CCn1c(=O)c2sccc2[nH]c1=S)NCCC1=CCCCC1 ZINC000002932390 571341919 /nfs/dbraw/zinc/34/19/19/571341919.db2.gz BXQAHGSZRRKLLI-UHFFFAOYSA-N 0 2 363.508 3.517 50 0 FHAALN CC(C)c1csc([C@H]2CCCN(C(=O)N=c3ccc(C4CC4)n[nH]3)C2)n1 ZINC000333146710 945308687 /nfs/dbraw/zinc/30/86/87/945308687.db2.gz GHTALUMZTBPWCJ-AWEZNQCLSA-N 0 2 371.510 3.767 50 0 FHAALN Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000000694557 203944116 /nfs/dbraw/zinc/94/41/16/203944116.db2.gz MJXLYXLPRPHOGV-UHFFFAOYSA-N 0 2 373.459 3.505 50 0 FHAALN CCc1nnc(SCc2cccc(CSc3nnc(CC)[nH]3)c2)[nH]1 ZINC000005556407 204215036 /nfs/dbraw/zinc/21/50/36/204215036.db2.gz JYZHVEWVLJNYMX-UHFFFAOYSA-N 0 2 360.512 3.632 50 0 FHAALN Cc1sc2ncnc(SCc3nc(=O)c4sccc4[nH]3)c2c1C ZINC000006618885 204257086 /nfs/dbraw/zinc/25/70/86/204257086.db2.gz KHOMZSFLYXNPRF-UHFFFAOYSA-N 0 2 360.489 3.898 50 0 FHAALN Cc1nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3F)cc2s1 ZINC000007505264 204299795 /nfs/dbraw/zinc/29/97/95/204299795.db2.gz KDKFMETXTANECG-UHFFFAOYSA-N 0 2 358.366 3.823 50 0 FHAALN Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)Nc3cc(C)ccn3)c2)on1 ZINC000009228270 204359891 /nfs/dbraw/zinc/35/98/91/204359891.db2.gz PZDHUMUIGCEENR-UHFFFAOYSA-N 0 2 371.462 3.700 50 0 FHAALN COC(=O)c1c(SCc2cccc(OC)c2)[nH]c2ccccc2c1=O ZINC000009300305 204360326 /nfs/dbraw/zinc/36/03/26/204360326.db2.gz BYPMILOYMHVCIL-UHFFFAOYSA-N 0 2 355.415 3.616 50 0 FHAALN CCOc1ccc(NS(=O)(=O)c2ccc(-c3cc(C)[nH]n3)s2)cc1 ZINC000009686443 204378190 /nfs/dbraw/zinc/37/81/90/204378190.db2.gz BKSAWCYMSPUPNT-UHFFFAOYSA-N 0 2 363.464 3.646 50 0 FHAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(F)c1 ZINC000009646337 204376755 /nfs/dbraw/zinc/37/67/55/204376755.db2.gz RLBUNLSHDQKONZ-UHFFFAOYSA-N 0 2 365.407 3.628 50 0 FHAALN O=C(Nn1cnc2sccc2c1=O)c1sc2ccccc2c1Cl ZINC000009691036 204378695 /nfs/dbraw/zinc/37/86/95/204378695.db2.gz BJWZTGWHYWVNJU-UHFFFAOYSA-N 0 2 361.835 3.710 50 0 FHAALN Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2 ZINC000055564717 205220452 /nfs/dbraw/zinc/22/04/52/205220452.db2.gz OLDQTBAFGZGVLO-UHFFFAOYSA-N 0 2 373.865 3.754 50 0 FHAALN CCc1cccc(NS(=O)(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)c1 ZINC000064947299 205309823 /nfs/dbraw/zinc/30/98/23/205309823.db2.gz KBDORFSOHBFJMU-UHFFFAOYSA-N 0 2 373.453 3.991 50 0 FHAALN Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1ccc(C)cc1 ZINC000064947308 205309836 /nfs/dbraw/zinc/30/98/36/205309836.db2.gz LYOJTVCAOXERFF-UHFFFAOYSA-N 0 2 359.426 3.737 50 0 FHAALN COc1cccc(NS(=O)(=O)c2c(C)nn(-c3ccc(C)cc3)c2C)c1 ZINC000064947003 205310572 /nfs/dbraw/zinc/31/05/72/205310572.db2.gz FSXXASMDTFPESP-UHFFFAOYSA-N 0 2 371.462 3.607 50 0 FHAALN CCCn1nccc1-c1csc(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000065112564 205318296 /nfs/dbraw/zinc/31/82/96/205318296.db2.gz CZHXINNXGDXINY-UHFFFAOYSA-N 0 2 365.455 3.962 50 0 FHAALN CCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(OCC)cc2)c1=O ZINC000100502031 205944390 /nfs/dbraw/zinc/94/43/90/205944390.db2.gz BQPPZZICVBMXIL-UHFFFAOYSA-N 0 2 366.417 3.768 50 0 FHAALN Cc1noc(C2CC2)c1NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 ZINC000126866311 206118470 /nfs/dbraw/zinc/11/84/70/206118470.db2.gz FHCUUCFVFQQDBU-UHFFFAOYSA-N 0 2 362.238 3.550 50 0 FHAALN CC[C@@H](C)Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 ZINC000005017261 206188462 /nfs/dbraw/zinc/18/84/62/206188462.db2.gz MBXQHRTUEPURHQ-CYBMUJFWSA-N 0 2 356.451 3.641 50 0 FHAALN Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1N1CCCC1=O ZINC000005329585 206194970 /nfs/dbraw/zinc/19/49/70/206194970.db2.gz IPCWVXVAKVZIAV-UHFFFAOYSA-N 0 2 370.883 3.638 50 0 FHAALN Cc1cc(Br)c(S(=O)(=O)Nc2ccccc2O)cc1C ZINC000170623993 206277141 /nfs/dbraw/zinc/27/71/41/206277141.db2.gz KYKRZEBMQYYBSK-UHFFFAOYSA-N 0 2 356.241 3.572 50 0 FHAALN Cc1cc([C@H]2CCCC[N@@H+]2Cc2cc(Cl)ccc2OCC(=O)[O-])no1 ZINC000216363893 206357930 /nfs/dbraw/zinc/35/79/30/206357930.db2.gz GSEJGFNXYNEPLD-MRXNPFEDSA-N 0 2 364.829 3.827 50 0 FHAALN Cc1cc([C@H]2CCCC[N@H+]2Cc2cc(Cl)ccc2OCC(=O)[O-])no1 ZINC000216363893 206357934 /nfs/dbraw/zinc/35/79/34/206357934.db2.gz GSEJGFNXYNEPLD-MRXNPFEDSA-N 0 2 364.829 3.827 50 0 FHAALN CC(=O)Nc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000001034197 570473345 /nfs/dbraw/zinc/47/33/45/570473345.db2.gz ZKIMRANDWYWSGU-UHFFFAOYSA-N 0 2 365.263 3.814 50 0 FHAALN Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)c(=O)[nH]2)cc1 ZINC000032778597 570800159 /nfs/dbraw/zinc/80/01/59/570800159.db2.gz UTEKJAMBTJTJBQ-UHFFFAOYSA-N 0 2 366.446 3.592 50 0 FHAALN CCc1ccc(NC(=O)Cc2c(C)[nH]n(-c3nc(C)c(C)s3)c2=O)cc1 ZINC000101831535 570824706 /nfs/dbraw/zinc/82/47/06/570824706.db2.gz OVMNQYDHMMCNOZ-UHFFFAOYSA-N 0 2 370.478 3.703 50 0 FHAALN CCn1c(=O)c2ccc(C(=O)Nc3cccc(Cl)c3)cc2[nH]c1=S ZINC000102587585 570833814 /nfs/dbraw/zinc/83/38/14/570833814.db2.gz OLQABOFTCZZYHC-UHFFFAOYSA-N 0 2 359.838 3.611 50 0 FHAALN CCCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cccc(C)n1 ZINC000016624794 570859055 /nfs/dbraw/zinc/85/90/55/570859055.db2.gz WPASZLPMSOKUDO-UHFFFAOYSA-N 0 2 354.859 3.941 50 0 FHAALN O=c1c2cc(Cc3ccccc3)sc2[nH]c(=S)n1C[C@H]1CCCO1 ZINC000017074016 570866434 /nfs/dbraw/zinc/86/64/34/570866434.db2.gz RADXAZXKWVJKDT-CYBMUJFWSA-N 0 2 358.488 3.890 50 0 FHAALN CCCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C)s3)ccc21 ZINC000008840570 571062478 /nfs/dbraw/zinc/06/24/78/571062478.db2.gz WEUIJPANYAAWBM-UHFFFAOYSA-N 0 2 364.492 3.547 50 0 FHAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2ccno2)oc1C ZINC000032971352 571078141 /nfs/dbraw/zinc/07/81/41/571078141.db2.gz IMGOZSDUZZJONT-UHFFFAOYSA-N 0 2 368.798 3.706 50 0 FHAALN CSc1ccccc1NS(=O)(=O)c1c(Cl)nc2ccccn21 ZINC000040150892 571086373 /nfs/dbraw/zinc/08/63/73/571086373.db2.gz MGLHWVUPKSUAQD-UHFFFAOYSA-N 0 2 353.856 3.510 50 0 FHAALN Cc1nc(C[NH+]2CCC(Oc3ccc4ccccc4c3)(C(=O)[O-])CC2)co1 ZINC000082120253 571228616 /nfs/dbraw/zinc/22/86/16/571228616.db2.gz ZEQMCHNFGCYCKP-UHFFFAOYSA-N 0 2 366.417 3.634 50 0 FHAALN COc1ccc(-c2noc(-c3c[nH]c4ccc(C)cc4c3=O)n2)cc1OC ZINC000020736858 571331664 /nfs/dbraw/zinc/33/16/64/571331664.db2.gz 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Cc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)n1 ZINC000002731297 571340684 /nfs/dbraw/zinc/34/06/84/571340684.db2.gz REWFPUPYHVQJKX-AWEZNQCLSA-N 0 2 365.466 3.641 50 0 FHAALN CCCn1c(=O)c2ccc(C(=O)N3CCCC[C@H]3CC)cc2[nH]c1=S ZINC000003043471 571343978 /nfs/dbraw/zinc/34/39/78/571343978.db2.gz UOLQOBOYKHKMTD-CQSZACIVSA-N 0 2 359.495 3.874 50 0 FHAALN CCCn1c(=O)c2ccc(C(=O)N3C[C@H](C)C[C@@H](C)C3)cc2[nH]c1=S ZINC000003043478 571344017 /nfs/dbraw/zinc/34/40/17/571344017.db2.gz OXQYIFLLGQXKPZ-CHWSQXEVSA-N 0 2 359.495 3.587 50 0 FHAALN O=C(Nc1cc(C2CCOCC2)[nH]n1)c1c(O)cc(Cl)cc1Cl ZINC000080031977 944193020 /nfs/dbraw/zinc/19/30/20/944193020.db2.gz IXQRUXABQYBSML-UHFFFAOYSA-N 0 2 356.209 3.568 50 0 FHAALN Cc1ccc(CNC(=O)CCCn2c(=O)c3sccc3[nH]c2=S)cc1 ZINC000002925416 210078339 /nfs/dbraw/zinc/07/83/39/210078339.db2.gz SRLQDSXBDUQVPG-UHFFFAOYSA-N 0 2 373.503 3.526 50 0 FHAALN CCCCCOc1ccc(C(=O)OCc2nc(=O)c3sccc3[nH]2)cc1 ZINC000012684267 220017623 /nfs/dbraw/zinc/01/76/23/220017623.db2.gz 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/nfs/dbraw/zinc/16/85/89/211168589.db2.gz PNNVMPRHVKAPGA-UHFFFAOYSA-N 0 2 350.422 3.927 50 0 FHAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)CCC3CCCC3)cc2s1 ZINC000015861948 211147293 /nfs/dbraw/zinc/14/72/93/211147293.db2.gz WZAGFWSFPGUHLX-UHFFFAOYSA-N 0 2 367.496 3.577 50 0 FHAALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(Br)cn2)c(C)c1 ZINC000013331875 211030516 /nfs/dbraw/zinc/03/05/16/211030516.db2.gz PSDDXSDPRUXYEQ-UHFFFAOYSA-N 0 2 355.257 3.570 50 0 FHAALN O=S(=O)(Nc1ccc2c(c1)OCCO2)c1c(Cl)cccc1Cl ZINC000001100400 210316966 /nfs/dbraw/zinc/31/69/66/210316966.db2.gz SLUKDRSEUOPYLT-UHFFFAOYSA-N 0 2 360.218 3.565 50 0 FHAALN CCOC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000000994365 210300239 /nfs/dbraw/zinc/30/02/39/210300239.db2.gz DHIXDIUQDKAVOW-UHFFFAOYSA-N 0 2 374.245 3.971 50 0 FHAALN CCc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(F)cc3)c2C)cc1 ZINC000064947281 221157317 /nfs/dbraw/zinc/15/73/17/221157317.db2.gz JZVYFSKHDWMCLK-UHFFFAOYSA-N 0 2 373.453 3.991 50 0 FHAALN Cc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000065183830 221176120 /nfs/dbraw/zinc/17/61/20/221176120.db2.gz YLYHBXFBUPIEHB-UHFFFAOYSA-N 0 2 370.887 3.677 50 0 FHAALN CCc1nnc(-c2csc(S(=O)(=O)Nc3ccc(CC)cc3)c2)o1 ZINC000065098628 221168645 /nfs/dbraw/zinc/16/86/45/221168645.db2.gz GOEWUBJHSMPCQS-UHFFFAOYSA-N 0 2 363.464 3.724 50 0 FHAALN Cc1ccccc1-n1cc(Cn2cc[nH+]c2-c2ccccc2C(=O)[O-])cn1 ZINC000071771759 221373618 /nfs/dbraw/zinc/37/36/18/221373618.db2.gz IAGUFNXCBMFZGU-UHFFFAOYSA-N 0 2 358.401 3.791 50 0 FHAALN O=C([O-])c1ccccc1-c1[nH+]ccn1Cc1cnn(Cc2ccccc2)c1 ZINC000071779845 221375640 /nfs/dbraw/zinc/37/56/40/221375640.db2.gz HMULRTYMNKFPPB-UHFFFAOYSA-N 0 2 358.401 3.541 50 0 FHAALN O=S(=O)(Nc1ccccc1N1CCCCC1)c1cc(F)ccc1F ZINC000008109149 132259471 /nfs/dbraw/zinc/25/94/71/132259471.db2.gz NJXFVNXKMHPBMB-UHFFFAOYSA-N 0 2 352.406 3.756 50 0 FHAALN Cc1nnc(SCc2cc(=O)n(-c3nc4ccccc4s3)[nH]2)s1 ZINC000100225727 222239213 /nfs/dbraw/zinc/23/92/13/222239213.db2.gz MDALYLUTXRULPL-UHFFFAOYSA-N 0 2 361.477 3.640 50 0 FHAALN COc1cccc(NC(=O)c2c(O)c3ccccc3n(CC(C)C)c2=O)c1 ZINC000100681714 222249172 /nfs/dbraw/zinc/24/91/72/222249172.db2.gz CBHVFCWOHCROKB-UHFFFAOYSA-N 0 2 366.417 3.624 50 0 FHAALN Cc1nc(-n2[nH]c(C)c(CC(=O)Nc3c(C)cccc3C)c2=O)sc1C ZINC000101401611 222273124 /nfs/dbraw/zinc/27/31/24/222273124.db2.gz WDOZFHYVLHAUCL-UHFFFAOYSA-N 0 2 370.478 3.758 50 0 FHAALN CCCCOc1ccc(S(=O)(=O)Nc2cc(C)ccn2)c2ccccc12 ZINC000095946076 570471606 /nfs/dbraw/zinc/47/16/06/570471606.db2.gz UDUYGCWCUGTIPD-UHFFFAOYSA-N 0 2 370.474 3.945 50 0 FHAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c1 ZINC000002855781 570538262 /nfs/dbraw/zinc/53/82/62/570538262.db2.gz IGAPWRVCBFBEQI-UHFFFAOYSA-N 0 2 361.341 3.523 50 0 FHAALN COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cn1 ZINC000004970453 570569282 /nfs/dbraw/zinc/56/92/82/570569282.db2.gz QYSLYXXSBHWSBN-UHFFFAOYSA-N 0 2 354.859 3.842 50 0 FHAALN CCOc1ccc(Cc2nnc(Nc3ccc(C)cc3C)[nH]c2=O)cc1 ZINC000005154388 570591648 /nfs/dbraw/zinc/59/16/48/570591648.db2.gz DDKDUJLMYSYZDH-UHFFFAOYSA-N 0 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571060392 /nfs/dbraw/zinc/06/03/92/571060392.db2.gz NXLSSUNJRVMZGQ-UHFFFAOYSA-N 0 2 355.438 3.583 50 0 FHAALN O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000008961187 571083733 /nfs/dbraw/zinc/08/37/33/571083733.db2.gz ANYHGTRPSUQWTF-UHFFFAOYSA-N 0 2 372.427 3.907 50 0 FHAALN COc1ccc(NS(=O)(=O)c2ccc(F)cc2F)c(C(F)(F)F)c1 ZINC000040155175 571087210 /nfs/dbraw/zinc/08/72/10/571087210.db2.gz SLYHKTUULMPPAG-UHFFFAOYSA-N 0 2 367.295 3.793 50 0 FHAALN CCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21 ZINC000009329629 571105221 /nfs/dbraw/zinc/10/52/21/571105221.db2.gz BOFHPPGXVQZTPU-UHFFFAOYSA-N 0 2 366.446 3.795 50 0 FHAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(C)c1 ZINC000009646294 571115953 /nfs/dbraw/zinc/11/59/53/571115953.db2.gz ZWPFDHNHYYFCLG-UHFFFAOYSA-N 0 2 361.444 3.797 50 0 FHAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(C)c(F)c3)s2)n[nH]1 ZINC000009686554 571116673 /nfs/dbraw/zinc/11/66/73/571116673.db2.gz QQLWGMKCPHMLFD-UHFFFAOYSA-N 0 2 351.428 3.695 50 0 FHAALN O=S(=O)(Nc1cc(-c2ccccc2)on1)c1ccc(F)c(Cl)c1 ZINC000075093573 571154528 /nfs/dbraw/zinc/15/45/28/571154528.db2.gz JQAPNTVKTUWUJI-UHFFFAOYSA-N 0 2 352.774 3.935 50 0 FHAALN Cc1nnc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)o1 ZINC000035527624 571181453 /nfs/dbraw/zinc/18/14/53/571181453.db2.gz LHLRHHIWUDKSNX-UHFFFAOYSA-N 0 2 355.828 3.561 50 0 FHAALN Cc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3C)s2)o1 ZINC000065003935 571250047 /nfs/dbraw/zinc/25/00/47/571250047.db2.gz HAVCZVHGIJNAHY-UHFFFAOYSA-N 0 2 352.412 3.960 50 0 FHAALN CCOc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C)o3)s2)cc1 ZINC000065003815 571250096 /nfs/dbraw/zinc/25/00/96/571250096.db2.gz CXHCIKWMZFRUDJ-UHFFFAOYSA-N 0 2 364.448 3.911 50 0 FHAALN CCOc1cc2c(cc1NS(=O)(=O)c1ccc(C)s1)O[C@H](C)C2 ZINC000036398169 571253364 /nfs/dbraw/zinc/25/33/64/571253364.db2.gz QXFMOTFZPJAKID-SNVBAGLBSA-N 0 2 353.465 3.579 50 0 FHAALN Cc1ccc(S(=O)(=O)Nc2nccc(-c3ccccc3)n2)c(Cl)c1 ZINC000095944021 571332438 /nfs/dbraw/zinc/33/24/38/571332438.db2.gz ZGHWNVALJAJHLG-UHFFFAOYSA-N 0 2 359.838 3.906 50 0 FHAALN Cc1ccc(C)c(S(=O)(=O)Nc2ncnc3sc4c(c32)CCC4)c1 ZINC000002659377 571340270 /nfs/dbraw/zinc/34/02/70/571340270.db2.gz HODTTYLCMDYDDG-UHFFFAOYSA-N 0 2 359.476 3.598 50 0 FHAALN Cc1nn(Cc2ccc(C)cc2)c(C)c1NS(=O)(=O)c1cccs1 ZINC000002779137 571340961 /nfs/dbraw/zinc/34/09/61/571340961.db2.gz BNODKDDTQNDHHX-UHFFFAOYSA-N 0 2 361.492 3.719 50 0 FHAALN C[C@@H]1CCCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(C2CCCC2)c3=O)C1 ZINC000002971676 571343120 /nfs/dbraw/zinc/34/31/20/571343120.db2.gz SNQCNUXXXOKQQB-CYBMUJFWSA-N 0 2 371.506 3.672 50 0 FHAALN CCOc1ccc(Cc2nnc(Nc3ccccc3Cl)[nH]c2=O)cc1 ZINC000005154353 210084370 /nfs/dbraw/zinc/08/43/70/210084370.db2.gz UFNCCFNIZDMESY-UHFFFAOYSA-N 0 2 356.813 3.551 50 0 FHAALN C[C@H]1CCCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(C2CCCC2)c3=O)C1 ZINC000002971674 219479642 /nfs/dbraw/zinc/47/96/42/219479642.db2.gz SNQCNUXXXOKQQB-ZDUSSCGKSA-N 0 2 371.506 3.672 50 0 FHAALN Cc1c2ccccc2sc1C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000014372212 220123698 /nfs/dbraw/zinc/12/36/98/220123698.db2.gz KEGXNQOJEJODCW-UHFFFAOYSA-N 0 2 369.471 3.780 50 0 FHAALN O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc2[nH]nnc2c1 ZINC000022703921 211360747 /nfs/dbraw/zinc/36/07/47/211360747.db2.gz QIVLSSXPPOIGEG-UHFFFAOYSA-N 0 2 350.378 3.642 50 0 FHAALN CCOC(=O)NC(Nc1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F ZINC000019340327 211216448 /nfs/dbraw/zinc/21/64/48/211216448.db2.gz KKPUCHCTZQIYGK-UHFFFAOYSA-N 0 2 365.661 3.714 50 0 FHAALN CCOC(=O)NC([N-]c1ccc(Cl)c[nH+]1)(C(F)(F)F)C(F)(F)F ZINC000019340327 211216451 /nfs/dbraw/zinc/21/64/51/211216451.db2.gz KKPUCHCTZQIYGK-UHFFFAOYSA-N 0 2 365.661 3.714 50 0 FHAALN CCSc1nn2c(nc(C)c(Cc3cccc4ccccc43)c2=O)[nH]1 ZINC000018240889 211195186 /nfs/dbraw/zinc/19/51/86/211195186.db2.gz QCPZPENXUOYBIL-UHFFFAOYSA-N 0 2 350.447 3.994 50 0 FHAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccccn2)c1=O ZINC000002275084 210388420 /nfs/dbraw/zinc/38/84/20/210388420.db2.gz KDSLJSTWFGARIE-UHFFFAOYSA-N 0 2 351.406 3.545 50 0 FHAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)ccn2)c1=O ZINC000002275212 210388206 /nfs/dbraw/zinc/38/82/06/210388206.db2.gz UQJUKUNLBLAMID-UHFFFAOYSA-N 0 2 365.433 3.853 50 0 FHAALN O=S1(=O)NC(SCc2ccc(Cl)cc2)=Nc2ccc(F)cc21 ZINC000009762024 210347283 /nfs/dbraw/zinc/34/72/83/210347283.db2.gz RTXZRUDJCMDZFJ-UHFFFAOYSA-N 0 2 356.831 3.883 50 0 FHAALN Cc1nn(-c2ccc(C)cc2)c(C)c1S(=O)(=O)Nc1cccc(F)c1 ZINC000064947014 221156927 /nfs/dbraw/zinc/15/69/27/221156927.db2.gz SONUPCXASWATEF-UHFFFAOYSA-N 0 2 359.426 3.737 50 0 FHAALN CCc1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccc(F)cc2)c1C ZINC000064947280 221157076 /nfs/dbraw/zinc/15/70/76/221157076.db2.gz SYSOVXZWKWDLIW-UHFFFAOYSA-N 0 2 373.453 3.991 50 0 FHAALN CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(O)cc2)c1=O ZINC000100498511 222244795 /nfs/dbraw/zinc/24/47/95/222244795.db2.gz JYHSQTQIKNIORE-UHFFFAOYSA-N 0 2 366.417 3.855 50 0 FHAALN Cc1nc(-n2[nH]c(C)c(CC(=O)Nc3ccc(C)cc3C)c2=O)sc1C ZINC000101831561 222285940 /nfs/dbraw/zinc/28/59/40/222285940.db2.gz GUZBTDUPROOGFM-UHFFFAOYSA-N 0 2 370.478 3.758 50 0 FHAALN Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccco2)cc1C ZINC000005198484 570631965 /nfs/dbraw/zinc/63/19/65/570631965.db2.gz HFMSOIVCNGAFOR-UHFFFAOYSA-N 0 2 359.385 3.657 50 0 FHAALN Cc1nn(Cc2ccccc2C)c(C)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000002767834 570672710 /nfs/dbraw/zinc/67/27/10/570672710.db2.gz HIJIVXUBFIVRTI-UHFFFAOYSA-N 0 2 373.453 3.797 50 0 FHAALN Cc1c(NS(=O)(=O)c2ccc(F)cc2Cl)cnn1-c1ccccc1 ZINC000152597884 570678186 /nfs/dbraw/zinc/67/81/86/570678186.db2.gz ZSIYFSSPBJSKTL-UHFFFAOYSA-N 0 2 365.817 3.774 50 0 FHAALN O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1cc(OCC(F)F)ccn1 ZINC000155449228 570701049 /nfs/dbraw/zinc/70/10/49/570701049.db2.gz KWAZKPNTRBAUGX-UHFFFAOYSA-N 0 2 363.147 3.990 50 0 FHAALN O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)o1 ZINC000002765345 570768634 /nfs/dbraw/zinc/76/86/34/570768634.db2.gz HCSIHBCKUQUASJ-UHFFFAOYSA-N 0 2 356.044 3.990 50 0 FHAALN C[C@H](OC(=O)c1ccc2c(c1)[nH]c(=S)n(C)c2=O)c1ccc(Cl)cc1 ZINC000102754163 570838298 /nfs/dbraw/zinc/83/82/98/570838298.db2.gz VOULWPRZEYFADL-JTQLQIEISA-N 0 2 374.849 3.794 50 0 FHAALN CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1ccccc1C ZINC000004577218 570843508 /nfs/dbraw/zinc/84/35/08/570843508.db2.gz JTUAJTCMBOYKFB-LPHOPBHVSA-N 0 2 373.474 3.761 50 0 FHAALN COC(=O)c1c(C)cccc1NS(=O)(=O)c1ccccc1C(F)(F)F ZINC000028794576 571034672 /nfs/dbraw/zinc/03/46/72/571034672.db2.gz WSNWKRBBEBIVJG-UHFFFAOYSA-N 0 2 373.352 3.601 50 0 FHAALN COc1ccc(OC)c([C@H]2CCCN2Cc2nc(=O)c3sccc3[nH]2)c1 ZINC000012684448 571044364 /nfs/dbraw/zinc/04/43/64/571044364.db2.gz LJEDHFGHIATEOY-OAHLLOKOSA-N 0 2 371.462 3.751 50 0 FHAALN Cn1cccc1Sc1nc(-c2ccccc2)[nH]c(=O)c1C(F)(F)F ZINC000009461191 571109874 /nfs/dbraw/zinc/10/98/74/571109874.db2.gz DAPPDFFZPSZWSR-UHFFFAOYSA-N 0 2 351.353 3.945 50 0 FHAALN CCOc1ccccc1NS(=O)(=O)c1ccccc1OC(F)(F)F ZINC000012507995 571173118 /nfs/dbraw/zinc/17/31/18/571173118.db2.gz BRNLHPLRXABINV-UHFFFAOYSA-N 0 2 361.341 3.785 50 0 FHAALN O=c1nc(CSc2nnc3sc4ccccc4n23)[nH]c2ccsc21 ZINC000006315983 571177599 /nfs/dbraw/zinc/17/75/99/571177599.db2.gz VSPPUOFHUHEUDG-UHFFFAOYSA-N 0 2 371.472 3.534 50 0 FHAALN CC1=NN(C(=O)Nc2ccc(Cl)cc2)C(=O)C1=NNc1ccccc1 ZINC000252426451 571201780 /nfs/dbraw/zinc/20/17/80/571201780.db2.gz BZMBUUWKFQWVBM-UHFFFAOYSA-N 0 2 355.785 3.558 50 0 FHAALN Cc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(C)c(F)c3)s2)o1 ZINC000065003909 571250031 /nfs/dbraw/zinc/25/00/31/571250031.db2.gz AIHPNATWJZZAPM-UHFFFAOYSA-N 0 2 352.412 3.960 50 0 FHAALN Cc1ccc(CS(=O)(=O)Nc2cc(-c3cccs3)n[nH]2)c(F)c1 ZINC000170615569 571268282 /nfs/dbraw/zinc/26/82/82/571268282.db2.gz RXKILXJZDMZSPT-UHFFFAOYSA-N 0 2 351.428 3.528 50 0 FHAALN Cc1ccccc1CS(=O)(=O)Nc1nnc(CC2CCCCC2)s1 ZINC000095995777 571333593 /nfs/dbraw/zinc/33/35/93/571333593.db2.gz GDOKJRFFGGDEMB-UHFFFAOYSA-N 0 2 365.524 3.911 50 0 FHAALN CCOc1ccc2nc(NS(=O)(=O)c3cc(F)ccc3F)sc2c1 ZINC000008109762 571358964 /nfs/dbraw/zinc/35/89/64/571358964.db2.gz FSAYQSOIYQFVJU-UHFFFAOYSA-N 0 2 370.402 3.774 50 0 FHAALN CCOC(=O)c1c[nH+]c2ccc(OC)cc2c1Nc1ccccc1C(=O)[O-] ZINC000000716961 210265933 /nfs/dbraw/zinc/26/59/33/210265933.db2.gz IOGZVDZJAHKMOG-UHFFFAOYSA-N 0 2 366.373 3.862 50 0 biogenic FHAALN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2Br)[NH2+]1 ZINC000004012524 210228810 /nfs/dbraw/zinc/22/88/10/210228810.db2.gz KWMNDHRTULLQGP-HZPDHXFCSA-N 0 2 371.234 3.619 50 0 biogenic FHAALN CCOc1ccc(Cn2c(=O)c3sccc3[nH]c2=S)cc1OCC ZINC000100090729 210082237 /nfs/dbraw/zinc/08/22/37/210082237.db2.gz UIBNFWMRCZLTET-UHFFFAOYSA-N 0 2 362.476 3.592 50 0 FHAALN CCOc1ccc(-c2c[nH]n3c2nc(-c2cc(C4CC4)on2)cc3=O)cc1 ZINC000023619375 211392105 /nfs/dbraw/zinc/39/21/05/211392105.db2.gz RJZOVWADYISXBE-UHFFFAOYSA-N 0 2 362.389 3.621 50 0 FHAALN O=c1c(S(=O)(=O)c2ccc(F)c(F)c2)c[nH]c2c(F)ccc(Cl)c12 ZINC000021657599 211319148 /nfs/dbraw/zinc/31/91/48/211319148.db2.gz CKDZBJJBGQCIJD-UHFFFAOYSA-N 0 2 373.739 3.844 50 0 FHAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3C)c2)no1 ZINC000021701626 211321341 /nfs/dbraw/zinc/32/13/41/211321341.db2.gz JWELWWPLOOYKNQ-UHFFFAOYSA-N 0 2 369.855 3.869 50 0 FHAALN CCc1nc(-c2csc(S(=O)(=O)Nc3ccc(F)cc3C)c2)no1 ZINC000021702143 211320626 /nfs/dbraw/zinc/32/06/26/211320626.db2.gz SDWREASPNVSIEQ-UHFFFAOYSA-N 0 2 367.427 3.609 50 0 FHAALN Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000014254516 211089258 /nfs/dbraw/zinc/08/92/58/211089258.db2.gz OYJOTYDKYQSZSD-UHFFFAOYSA-N 0 2 361.854 3.943 50 0 FHAALN CC1(C)C=Cc2cc(-c3coc4cc(O)cc(=O)c-4c3O)cc(O)c2O1 ZINC000013125765 211025283 /nfs/dbraw/zinc/02/52/83/211025283.db2.gz LWZACZCRAUQSLH-UHFFFAOYSA-N 0 2 352.342 3.761 50 0 endogenous,in-man FHAALN CC1(C)C=Cc2cc(-c3coc4cc(O)cc(O)c4c3=O)cc(O)c2O1 ZINC000013125765 211025289 /nfs/dbraw/zinc/02/52/89/211025289.db2.gz LWZACZCRAUQSLH-UHFFFAOYSA-N 0 2 352.342 3.761 50 0 endogenous,in-man FHAALN O=C(Nc1ccccc1Cl)c1c(O)n2c3c(cccc3c1=O)CCC2 ZINC000001303398 210341364 /nfs/dbraw/zinc/34/13/64/210341364.db2.gz BGBUWEFCYCEXGL-UHFFFAOYSA-N 0 2 354.793 3.559 50 0 FHAALN O=S(=O)(Nc1cccc2nsnc21)c1cc(Cl)sc1Cl ZINC000001038779 210306710 /nfs/dbraw/zinc/30/67/10/210306710.db2.gz NMTCNEQKSRYVGC-UHFFFAOYSA-N 0 2 366.276 3.860 50 0 FHAALN CC(C)c1ccccc1NC(=O)Cc1csc(Nc2ncccn2)n1 ZINC000049029411 221017219 /nfs/dbraw/zinc/01/72/19/221017219.db2.gz IBJBPQBXFRYCCW-UHFFFAOYSA-N 0 2 353.451 3.981 50 0 FHAALN Cc1cccc(NS(=O)(=O)c2cc(-c3nnc(C4CC4)o3)cs2)c1 ZINC000065098736 221169520 /nfs/dbraw/zinc/16/95/20/221169520.db2.gz RUMDQXCEQWILII-UHFFFAOYSA-N 0 2 361.448 3.785 50 0 FHAALN COc1ccc(C(=O)Nc2ccc([N@@H+]3CCC[C@@H](C)C3)cc2C(=O)[O-])cc1 ZINC000064589108 136133305 /nfs/dbraw/zinc/13/33/05/136133305.db2.gz TXMGBWYINDJDSD-CQSZACIVSA-N 0 2 368.433 3.882 50 0 FHAALN COc1ccc(C(=O)Nc2ccc([N@H+]3CCC[C@@H](C)C3)cc2C(=O)[O-])cc1 ZINC000064589108 136133306 /nfs/dbraw/zinc/13/33/06/136133306.db2.gz TXMGBWYINDJDSD-CQSZACIVSA-N 0 2 368.433 3.882 50 0 FHAALN C[C@@H]1CCCC[C@@H]1NC(=O)CCCn1c(=O)c2sccc2[nH]c1=S ZINC000101611277 222279797 /nfs/dbraw/zinc/27/97/97/222279797.db2.gz OYDPYXOQZFRZMQ-NEPJUHHUSA-N 0 2 365.524 3.596 50 0 FHAALN CCn1c(=O)c2ccc(C(=O)Nc3cc(C)ccc3C)cc2[nH]c1=S ZINC000102360727 222294572 /nfs/dbraw/zinc/29/45/72/222294572.db2.gz HPLZRWNIFXVYOG-UHFFFAOYSA-N 0 2 353.447 3.574 50 0 FHAALN Cc1cc(Br)c(S(=O)(=O)Nc2ncccc2C)cc1C ZINC000006697730 506498962 /nfs/dbraw/zinc/49/89/62/506498962.db2.gz MDHOQNVGNXGVLA-UHFFFAOYSA-N 0 2 355.257 3.570 50 0 FHAALN COc1ccc(NS(=O)(=O)c2ccc(-c3cc[nH]n3)s2)cc1Cl ZINC000085664852 524688201 /nfs/dbraw/zinc/68/82/01/524688201.db2.gz WZZIZZAMVQKNHW-UHFFFAOYSA-N 0 2 369.855 3.601 50 0 FHAALN O=S(=O)(N[C@@H](C1CCCC1)C(F)(F)F)c1cc(F)c(F)cc1F ZINC000095454465 570512971 /nfs/dbraw/zinc/51/29/71/570512971.db2.gz MRMBVTFIRVMQEM-LBPRGKRZSA-N 0 2 361.307 3.503 50 0 FHAALN Nc1nc(NC23CC4CC(CC(C4)C2)C3)nc(-c2cc(Cl)ccc2O)n1 ZINC000004146832 570578578 /nfs/dbraw/zinc/57/85/78/570578578.db2.gz HCMBQGILZSVITN-UHFFFAOYSA-N 0 2 371.872 3.861 50 0 FHAALN CC(C)OC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F ZINC000001659544 570653066 /nfs/dbraw/zinc/65/30/66/570653066.db2.gz MCTTVGQMTWLZBY-UHFFFAOYSA-N 0 2 370.249 3.920 50 0 FHAALN O=S(=O)(Cc1ccccc1)Nc1nnc(CCCc2ccccc2)s1 ZINC000009356472 570694818 /nfs/dbraw/zinc/69/48/18/570694818.db2.gz LDPSVPHAIBWONS-UHFFFAOYSA-N 0 2 373.503 3.655 50 0 FHAALN CC(C)(C)OC(=O)N1CCC[N@@H+]([C@H](C(=O)[O-])c2cc3ccccc3o2)CC1 ZINC000090635861 571133886 /nfs/dbraw/zinc/13/38/86/571133886.db2.gz IPNVAELLYIYJQT-KRWDZBQOSA-N 0 2 374.437 3.501 50 0 FHAALN CC(C)(C)OC(=O)N1CCC[N@H+]([C@H](C(=O)[O-])c2cc3ccccc3o2)CC1 ZINC000090635861 571133888 /nfs/dbraw/zinc/13/38/88/571133888.db2.gz IPNVAELLYIYJQT-KRWDZBQOSA-N 0 2 374.437 3.501 50 0 FHAALN CCOC(=O)[C@H](C)Oc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1 ZINC000005901168 571168190 /nfs/dbraw/zinc/16/81/90/571168190.db2.gz OFHJBEYLFNWJLA-LBPRGKRZSA-N 0 2 370.357 3.621 50 0 biogenic FHAALN COc1cc(C2=C(O)c3cc4ccccc4nc3C2=O)cc(OC)c1OC ZINC000007037107 571191169 /nfs/dbraw/zinc/19/11/69/571191169.db2.gz OPJZPPIWSLQOKV-UHFFFAOYSA-N 0 2 363.369 3.883 50 0 FHAALN Cc1ccc(Sc2ccc(CN3CCc4[nH+]c[nH]c4[C@@H]3C(=O)[O-])o2)cc1 ZINC000072423970 571193965 /nfs/dbraw/zinc/19/39/65/571193965.db2.gz XRCWPBWMZLLFRX-GOSISDBHSA-N 0 2 369.446 3.646 50 0 FHAALN COc1ccc(NC(=O)c2[nH]nc3c2CSc2ccccc2-3)c(OC)c1 ZINC000006748598 571244903 /nfs/dbraw/zinc/24/49/03/571244903.db2.gz UBNIMLMZUNOZFD-UHFFFAOYSA-N 0 2 367.430 3.952 50 0 FHAALN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(F)c(F)c1F ZINC000007402544 571265089 /nfs/dbraw/zinc/26/50/89/571265089.db2.gz PCMAJKYEIMSGPK-UHFFFAOYSA-N 0 2 351.733 3.567 50 0 FHAALN Nc1c(Cl)cc(NS(=O)(=O)c2c(F)cccc2F)cc1Cl ZINC000007708692 571286136 /nfs/dbraw/zinc/28/61/36/571286136.db2.gz NCHOXIDJJCUQKM-UHFFFAOYSA-N 0 2 353.177 3.655 50 0 FHAALN O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(Br)s1 ZINC000003907377 571292951 /nfs/dbraw/zinc/29/29/51/571292951.db2.gz LESYDUKETSWYKA-UHFFFAOYSA-N 0 2 352.662 3.965 50 0 FHAALN Cc1ccn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)n1 ZINC000002731298 571340671 /nfs/dbraw/zinc/34/06/71/571340671.db2.gz REWFPUPYHVQJKX-CQSZACIVSA-N 0 2 365.466 3.641 50 0 FHAALN COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1ccc(Cl)nc1 ZINC000003566286 571351081 /nfs/dbraw/zinc/35/10/81/571351081.db2.gz HTJYECIZOZMWMF-UHFFFAOYSA-N 0 2 354.859 3.842 50 0 FHAALN O=[N+]([O-])c1cc(O)c(N=Cc2ccc(N3CCOCC3)cc2)cc1Cl ZINC000254737865 947618320 /nfs/dbraw/zinc/61/83/20/947618320.db2.gz UGLPAAXNNULGED-UHFFFAOYSA-N 0 2 361.785 3.541 50 0 FHAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@@H](c1ccc(O)cc1)CC(=O)O2 ZINC000253413811 210215004 /nfs/dbraw/zinc/21/50/04/210215004.db2.gz VSSDTYMITDPRPK-QGZVFWFLSA-N 0 2 360.365 3.770 50 0 FHAALN CCCn1ccc2cc(NS(=O)(=O)c3c(C)nn(C)c3Cl)ccc21 ZINC000063476099 212032449 /nfs/dbraw/zinc/03/24/49/212032449.db2.gz WWQZMYTUORPBCB-UHFFFAOYSA-N 0 2 366.874 3.547 50 0 FHAALN CCc1nnsc1C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 ZINC000023200102 211379423 /nfs/dbraw/zinc/37/94/23/211379423.db2.gz IUPQEUBBJRJRJI-UHFFFAOYSA-N 0 2 367.434 3.997 50 0 FHAALN CN([C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000023230059 211379124 /nfs/dbraw/zinc/37/91/24/211379124.db2.gz RYSYIHUOAFYVDI-GOSISDBHSA-N 0 2 373.474 3.546 50 0 FHAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(Cl)c3C)c2)no1 ZINC000021701745 211320342 /nfs/dbraw/zinc/32/03/42/211320342.db2.gz PXIQUJWMRIMBEA-UHFFFAOYSA-N 0 2 369.855 3.869 50 0 FHAALN Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C)[nH]c2=O)cc1 ZINC000016777042 211168289 /nfs/dbraw/zinc/16/82/89/211168289.db2.gz HVNTYBMZTYRQPL-UHFFFAOYSA-N 0 2 366.446 3.592 50 0 FHAALN CCn1c(=O)c2ccc(C(=O)Nc3cccc(SC)c3)cc2[nH]c1=S ZINC000016598489 211163033 /nfs/dbraw/zinc/16/30/33/211163033.db2.gz VIVVVPDOJCSVRV-UHFFFAOYSA-N 0 2 371.487 3.679 50 0 FHAALN CC(C)=CCc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O ZINC000013130924 211024448 /nfs/dbraw/zinc/02/44/48/211024448.db2.gz PGCKDCPTJAQQSQ-UHFFFAOYSA-N 0 2 354.358 3.791 50 0 endogenous,in-man FHAALN CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 ZINC000005017244 210591648 /nfs/dbraw/zinc/59/16/48/210591648.db2.gz JHTGMBCGKYRBAZ-UHFFFAOYSA-N 0 2 356.451 3.643 50 0 FHAALN O=c1c(-c2n[nH]c(=S)o2)cccn1Cc1ccc(Cl)cc1Cl ZINC000003041840 210446307 /nfs/dbraw/zinc/44/63/07/210446307.db2.gz IBAWLTUKDVJFSU-UHFFFAOYSA-N 0 2 354.218 3.542 50 0 FHAALN Cc1cccc2sc(NC(=O)c3csc(Nc4ncccn4)n3)nc21 ZINC000049032202 221017978 /nfs/dbraw/zinc/01/79/78/221017978.db2.gz YFPOVWCVHMXWLU-UHFFFAOYSA-N 0 2 368.447 3.847 50 0 FHAALN CCc1cccc(NS(=O)(=O)c2c(C)nc3sc(C(C)C)nn32)c1 ZINC000065183859 221176524 /nfs/dbraw/zinc/17/65/24/221176524.db2.gz BFZYNECCZKDEQP-UHFFFAOYSA-N 0 2 364.496 3.586 50 0 FHAALN CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)Nc1cccc(C)c1 ZINC000065183981 221176606 /nfs/dbraw/zinc/17/66/06/221176606.db2.gz IDHORRSNRVSKES-UHFFFAOYSA-N 0 2 364.496 3.586 50 0 FHAALN Cc1nn2c(nc(C(C)C)c2S(=O)(=O)Nc2cc(C)ccc2C)s1 ZINC000065183928 221176804 /nfs/dbraw/zinc/17/68/04/221176804.db2.gz CZMMTIUABZYWER-UHFFFAOYSA-N 0 2 364.496 3.640 50 0 FHAALN CCCCn1cc(S(=O)(=O)Nc2cc(F)cc(F)c2)c2cccnc21 ZINC000065242342 221185818 /nfs/dbraw/zinc/18/58/18/221185818.db2.gz UUVFXDHUCKZWIX-UHFFFAOYSA-N 0 2 365.405 3.915 50 0 FHAALN O=C([O-])c1ccc(-c2ccccc2)nc1N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000096130828 132219682 /nfs/dbraw/zinc/21/96/82/132219682.db2.gz IOXNWZFABVBOFR-MRXNPFEDSA-N 0 2 362.433 3.560 50 0 FHAALN Cc1sc2ccccc2c1S(=O)(=O)Nc1noc(C(C)(C)C)n1 ZINC000096001687 221989217 /nfs/dbraw/zinc/98/92/17/221989217.db2.gz GRAIIHQRZPRLFT-UHFFFAOYSA-N 0 2 351.453 3.691 50 0 FHAALN Cc1ccc(F)cc1NS(=O)(=O)c1ccc(Br)cc1F ZINC000096170952 222067758 /nfs/dbraw/zinc/06/77/58/222067758.db2.gz PWADFEADXGBRNX-UHFFFAOYSA-N 0 2 362.195 3.837 50 0 FHAALN COc1ccc(C(O)=CC(=O)CCC(=O)Nc2cc(C)ccc2C)cc1 ZINC000100721488 222250290 /nfs/dbraw/zinc/25/02/90/222250290.db2.gz BTZINOYCFWVDHS-UHFFFAOYSA-N 0 2 353.418 3.873 50 0 FHAALN CCn1c(=O)c2ccc(C(=O)N(C)c3cc(C)cc(C)c3)cc2[nH]c1=S ZINC000103702630 222340686 /nfs/dbraw/zinc/34/06/86/222340686.db2.gz MGXDUOMVRXCCLT-UHFFFAOYSA-N 0 2 367.474 3.599 50 0 FHAALN Cc1nc(-n2[nH]c(C)c(CCC(=O)Nc3ccc(F)cc3)c2=O)sc1C ZINC000101501505 222276579 /nfs/dbraw/zinc/27/65/79/222276579.db2.gz XKFWUXGILBOLGA-UHFFFAOYSA-N 0 2 374.441 3.670 50 0 FHAALN CCn1c(=O)c2ccc(C(=O)Nc3ccccc3Cl)cc2[nH]c1=S ZINC000102751746 222306147 /nfs/dbraw/zinc/30/61/47/222306147.db2.gz QQOJLSZWPIPOTP-UHFFFAOYSA-N 0 2 359.838 3.611 50 0 FHAALN CCc1nnc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)s1 ZINC000028248444 570612657 /nfs/dbraw/zinc/61/26/57/570612657.db2.gz JMORGSIFXJFDGF-UHFFFAOYSA-N 0 2 351.497 3.949 50 0 FHAALN O=S(=O)(Nc1n[nH]c2ccccc21)c1ccc(F)c(C(F)(F)F)c1 ZINC000078824146 570634434 /nfs/dbraw/zinc/63/44/34/570634434.db2.gz JRHAYDORQLPTFI-UHFFFAOYSA-N 0 2 359.304 3.522 50 0 FHAALN O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Br)cc1 ZINC000002700156 570664058 /nfs/dbraw/zinc/66/40/58/570664058.db2.gz TZKGLAAZNDOASV-UHFFFAOYSA-N 0 2 369.265 3.860 50 0 FHAALN O=S(=O)(Nc1ccc(OC(F)F)cc1)c1ccc(-c2ccno2)s1 ZINC000012340661 570738271 /nfs/dbraw/zinc/73/82/71/570738271.db2.gz DWVMNMQOIQWVCQ-UHFFFAOYSA-N 0 2 372.374 3.805 50 0 FHAALN COc1ccc(NC(=O)c2c(O)cc(Cl)cc2Cl)cc1NC(C)=O ZINC000072311848 571079108 /nfs/dbraw/zinc/07/91/08/571079108.db2.gz YUYTURNMECFHMW-UHFFFAOYSA-N 0 2 369.204 3.918 50 0 FHAALN O=S(=O)(Nc1ccn(-c2ccccc2)n1)c1cc(Cl)cc(Cl)c1 ZINC000012775246 571093780 /nfs/dbraw/zinc/09/37/80/571093780.db2.gz AVWVINPMEHFEND-UHFFFAOYSA-N 0 2 368.245 3.980 50 0 FHAALN C[C@H](c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1nc2ccccc2[nH]1 ZINC000084651576 571094875 /nfs/dbraw/zinc/09/48/75/571094875.db2.gz JTOXSAISUNKCSI-SNVBAGLBSA-N 0 2 370.352 3.996 50 0 FHAALN CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)CCc1cc(=O)[nH]o1 ZINC000072463058 571125867 /nfs/dbraw/zinc/12/58/67/571125867.db2.gz OHPJLFNTGOODDN-UHFFFAOYSA-N 0 2 352.390 3.764 50 0 FHAALN COc1ccc(-c2nc(NC(=O)c3ccc4[nH]nnc4c3)sc2C)cc1 ZINC000012559544 571181908 /nfs/dbraw/zinc/18/19/08/571181908.db2.gz GWTRTGNOCLOIMS-UHFFFAOYSA-N 0 2 365.418 3.651 50 0 FHAALN O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cccs1 ZINC000003398370 571182643 /nfs/dbraw/zinc/18/26/43/571182643.db2.gz LOJVRWWMSWZHDG-UHFFFAOYSA-N 0 2 374.491 3.534 50 0 FHAALN Cc1cccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)n1 ZINC000036831640 571263253 /nfs/dbraw/zinc/26/32/53/571263253.db2.gz VHEUPOVDKSBCQC-UHFFFAOYSA-N 0 2 373.459 3.505 50 0 FHAALN Cc1occc1C(=O)Nc1ccccc1NS(=O)(=O)c1cccs1 ZINC000037133244 571265505 /nfs/dbraw/zinc/26/55/05/571265505.db2.gz ASBMIDOANSONKB-UHFFFAOYSA-N 0 2 362.432 3.703 50 0 FHAALN CC(C)c1cccc(N2CC(=O)C(C(=O)NCCc3cccs3)=N2)c1 ZINC000078875609 571326316 /nfs/dbraw/zinc/32/63/16/571326316.db2.gz UBVZSPDINIVJCY-UHFFFAOYSA-N 0 2 355.463 3.735 50 0 FHAALN Cn1c2ccccc2nc1[C@H]1CCCN1C(=O)c1cc(F)c(O)c(F)c1 ZINC000095406707 571329346 /nfs/dbraw/zinc/32/93/46/571329346.db2.gz UGXAIWUUWYLEHT-MRXNPFEDSA-N 0 2 357.360 3.534 50 0 FHAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(F)ccc2F)c1 ZINC000008109008 571358979 /nfs/dbraw/zinc/35/89/79/571358979.db2.gz AFYBHCHKTOJHNN-UHFFFAOYSA-N 0 2 357.378 3.563 50 0 FHAALN COc1c(Br)cc(Br)c(O)c1Br ZINC000000640070 210254716 /nfs/dbraw/zinc/25/47/16/210254716.db2.gz ODBNCEKCKHDSOQ-UHFFFAOYSA-N 0 2 360.827 3.688 50 0 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Cc1nn(Cc2ccccc2C)c(C)c1NS(=O)(=O)c1cccc(F)c1 ZINC000252484625 571280347 /nfs/dbraw/zinc/28/03/47/571280347.db2.gz GBMUZTBSVAUBDK-UHFFFAOYSA-N 0 2 373.453 3.797 50 0 FHAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2cccc3cccnc32)c1 ZINC000002465276 571312555 /nfs/dbraw/zinc/31/25/55/571312555.db2.gz JBVSZWMSKHCULO-UHFFFAOYSA-N 0 2 372.446 3.833 50 0 FHAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1cccc(Cl)c1)c2=O ZINC000002969796 571343083 /nfs/dbraw/zinc/34/30/83/571343083.db2.gz SXCIXZNQOMRZCY-UHFFFAOYSA-N 0 2 360.822 3.547 50 0 FHAALN O=S(=O)(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1cccs1 ZINC000004249144 571357212 /nfs/dbraw/zinc/35/72/12/571357212.db2.gz SCTVAJBHKGQFNL-UHFFFAOYSA-N 0 2 363.489 3.518 50 0 FHAALN COc1ccc(Cc2nnc(Nc3cc(Cl)ccc3OC)[nH]c2=O)cc1 ZINC000004317190 571357943 /nfs/dbraw/zinc/35/79/43/571357943.db2.gz HSTGPOYBJKCBAT-UHFFFAOYSA-N 0 2 372.812 3.582 50 0 FHAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000000634193 219307882 /nfs/dbraw/zinc/30/78/82/219307882.db2.gz FNJZFISFYPUTCA-UHFFFAOYSA-N 0 2 362.234 3.811 50 0 FHAALN O=c1oc2c(cc(NS(=O)(=O)c3cccs3)c3ccccc23)s1 ZINC000000793391 219321362 /nfs/dbraw/zinc/32/13/62/219321362.db2.gz RMPQNJFCVJWVFN-UHFFFAOYSA-N 0 2 363.441 3.870 50 0 FHAALN CC(C)(C)c1nnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)s1 ZINC000000917292 219340363 /nfs/dbraw/zinc/34/03/63/219340363.db2.gz ZXRFLCNCHVQTLX-UHFFFAOYSA-N 0 2 366.295 3.943 50 0 FHAALN Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)cc1Cl ZINC000001034674 219355709 /nfs/dbraw/zinc/35/57/09/219355709.db2.gz ITTIFSLCPBSUEF-UHFFFAOYSA-N 0 2 361.854 3.850 50 0 FHAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)c1 ZINC000001117439 219373305 /nfs/dbraw/zinc/37/33/05/219373305.db2.gz KZKQNWDNCWRVDO-UHFFFAOYSA-N 0 2 362.234 3.811 50 0 FHAALN CCOc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCc1ccccc1C ZINC000004577221 219587728 /nfs/dbraw/zinc/58/77/28/219587728.db2.gz JTUAJTCMBOYKFB-APWZRJJASA-N 0 2 373.474 3.761 50 0 FHAALN Cc1ccc(S(=O)(=O)Nc2ncnc3c4ccccc4oc32)cc1C ZINC000008183622 219851318 /nfs/dbraw/zinc/85/13/18/219851318.db2.gz 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/nfs/dbraw/zinc/10/39/15/220103915.db2.gz XAOXAXZDTPSZRM-UHFFFAOYSA-N 0 2 370.297 3.853 50 0 FHAALN CCOC(=O)C1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000020358216 220324704 /nfs/dbraw/zinc/32/47/04/220324704.db2.gz LMFVWWGLYZTSDJ-INIZCTEOSA-N 0 2 357.793 3.803 50 0 FHAALN COc1ccccc1S(=O)(=O)Nc1ccc(Oc2ccc(C)cc2)nc1 ZINC000055621666 221071988 /nfs/dbraw/zinc/07/19/88/221071988.db2.gz JXVYEISBSKXUMB-UHFFFAOYSA-N 0 2 370.430 3.992 50 0 FHAALN CCn1cc(S(=O)(=O)Nc2cc(Cl)ccc2OC)c2cccnc21 ZINC000065242158 221185899 /nfs/dbraw/zinc/18/58/99/221185899.db2.gz JJEKARMOPBRNJV-UHFFFAOYSA-N 0 2 365.842 3.519 50 0 FHAALN CCOc1ccc(NS(=O)(=O)c2ccc(-c3ccno3)s2)cc1 ZINC000065031086 221165320 /nfs/dbraw/zinc/16/53/20/221165320.db2.gz KRIGUKDCUVZBKT-UHFFFAOYSA-N 0 2 350.421 3.603 50 0 FHAALN CSc1cccc(NS(=O)(=O)c2cc(-c3cc[nH]n3)cs2)c1 ZINC000065112319 221169775 /nfs/dbraw/zinc/16/97/75/221169775.db2.gz VSWAXCHZOUKCHY-UHFFFAOYSA-N 0 2 351.478 3.661 50 0 FHAALN O=C([O-])c1ccccc1-c1c(-c2ccccc2)ncn1CCn1cc[nH+]c1 ZINC000065421298 221217311 /nfs/dbraw/zinc/21/73/11/221217311.db2.gz AYDFPNQZDXAPFK-UHFFFAOYSA-N 0 2 358.401 3.812 50 0 FHAALN O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000065476511 221224248 /nfs/dbraw/zinc/22/42/48/221224248.db2.gz WYNFLRFLSXGVMK-UHFFFAOYSA-N 0 2 364.188 3.518 50 0 FHAALN COC(=O)c1ccc(S(=O)(=O)Nc2sc3ccccc3c2C)cc1 ZINC000071789058 221376329 /nfs/dbraw/zinc/37/63/29/221376329.db2.gz FWKZILRQEFMVRR-UHFFFAOYSA-N 0 2 361.444 3.797 50 0 FHAALN Cc1c[nH+]c(C)nc1N1CCC(Cc2ccc(Cl)cc2)(C(=O)[O-])CC1 ZINC000071707784 136139635 /nfs/dbraw/zinc/13/96/35/136139635.db2.gz HLBMHAYYFHAMKU-UHFFFAOYSA-N 0 2 359.857 3.661 50 0 FHAALN CCCOc1ccc(NC(=O)c2c(O)c3ccccc3n(CC)c2=O)cc1 ZINC000100602476 222248422 /nfs/dbraw/zinc/24/84/22/222248422.db2.gz OFBJKNFPCLVNOB-UHFFFAOYSA-N 0 2 366.417 3.768 50 0 FHAALN Cc1csc(-n2[nH]c(C)c(CCC(=O)Nc3cccc(C)c3C)c2=O)n1 ZINC000101832759 222285284 /nfs/dbraw/zinc/28/52/84/222285284.db2.gz 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/nfs/dbraw/zinc/69/37/86/570693786.db2.gz SOWMNGYOGMGOPK-ZDUSSCGKSA-N 0 2 371.400 3.978 50 0 FHAALN CCC(=O)Nc1ccccc1-c1nnc(SCc2ccccc2)[nH]c1=O ZINC000009709639 570696578 /nfs/dbraw/zinc/69/65/78/570696578.db2.gz BVDUUBVULFMAJH-UHFFFAOYSA-N 0 2 366.446 3.885 50 0 FHAALN Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)[nH]c2=O)cc1 ZINC000032778594 570800297 /nfs/dbraw/zinc/80/02/97/570800297.db2.gz GADHFQAKDNYGBZ-UHFFFAOYSA-N 0 2 366.446 3.592 50 0 FHAALN Cc1cc(=O)n2[nH]c(Nc3ccccc3)c(NC(=O)c3ccccc3)c2n1 ZINC000112579852 570959190 /nfs/dbraw/zinc/95/91/90/570959190.db2.gz RBFQBXXWHMEZMJ-UHFFFAOYSA-N 0 2 359.389 3.739 50 0 FHAALN CC(C)(C)c1cc(CS(=O)(=O)Nc2ccccc2OC(F)F)no1 ZINC000225698287 571056854 /nfs/dbraw/zinc/05/68/54/571056854.db2.gz OBXLUQUTDUBTPN-UHFFFAOYSA-N 0 2 360.382 3.515 50 0 FHAALN CCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cccc2c[nH]nc21 ZINC000001430708 571075172 /nfs/dbraw/zinc/07/51/72/571075172.db2.gz BQGFLIFGQNIQPT-UHFFFAOYSA-N 0 2 365.842 3.724 50 0 FHAALN CCOC(=O)C[C@@H](c1cccc(Cl)c1)c1c(O)c2ccccc2[nH]c1=O ZINC000072403161 571139956 /nfs/dbraw/zinc/13/99/56/571139956.db2.gz WYGFBOARBXYUMK-HNNXBMFYSA-N 0 2 371.820 3.972 50 0 FHAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cc[nH]n2)s1 ZINC000075351819 571162085 /nfs/dbraw/zinc/16/20/85/571162085.db2.gz XAPNGLGDYRDQQF-UHFFFAOYSA-N 0 2 353.856 3.901 50 0 FHAALN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2Br)[NH2+]1 ZINC000004012523 571204113 /nfs/dbraw/zinc/20/41/13/571204113.db2.gz KWMNDHRTULLQGP-CVEARBPZSA-N 0 2 371.234 3.619 50 0 biogenic FHAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1cc(C)ccc1C ZINC000036612338 571257881 /nfs/dbraw/zinc/25/78/81/571257881.db2.gz WVBGUDRQZQPLDD-QFBILLFUSA-N 0 2 373.474 3.679 50 0 FHAALN Cc1nn(Cc2ccccc2F)c(C)c1NS(=O)(=O)c1cccs1 ZINC000002792262 571341043 /nfs/dbraw/zinc/34/10/43/571341043.db2.gz IFKBMIKEDLSUDW-UHFFFAOYSA-N 0 2 365.455 3.550 50 0 FHAALN CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1cccc(C)c1 ZINC000003642602 571351924 /nfs/dbraw/zinc/35/19/24/571351924.db2.gz WGTNRVFHDJIHAW-QFBILLFUSA-N 0 2 373.474 3.761 50 0 FHAALN CCCOC(=O)c1ccc(Oc2coc3cc(O)cc(O)c3c2=O)cc1 ZINC000004661592 946344499 /nfs/dbraw/zinc/34/44/99/946344499.db2.gz FMWLRKXZTABSKR-UHFFFAOYSA-N 0 2 356.330 3.563 50 0 FHAALN CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000000793394 219321582 /nfs/dbraw/zinc/32/15/82/219321582.db2.gz GCZMWCPKGCNKSV-UHFFFAOYSA-N 0 2 365.432 3.780 50 0 FHAALN Cc1ccc(S(=O)(=O)[C@H](C)C(=O)c2ccc(Br)cc2)cc1 ZINC000001117124 219372659 /nfs/dbraw/zinc/37/26/59/219372659.db2.gz PQADYRGXHZCNLA-GFCCVEGCSA-N 0 2 367.264 3.803 50 0 FHAALN COc1cc(OC)c(NS(=O)(=O)c2ccccc2Cl)cc1Cl ZINC000005120997 219650871 /nfs/dbraw/zinc/65/08/71/219650871.db2.gz CSYBXLIJIVVPGZ-UHFFFAOYSA-N 0 2 362.234 3.811 50 0 FHAALN O=C(CC1(C(=O)[O-])CCCC1)Nc1ccc2c(c1)[nH+]c1n2CCCCC1 ZINC000012632189 220015579 /nfs/dbraw/zinc/01/55/79/220015579.db2.gz UEAWJCSCCBMLSE-UHFFFAOYSA-N 0 2 355.438 3.736 50 0 FHAALN COc1ccc(-c2c3c(nc(C)c2C(C)=O)sc2c3[nH]nnc2=O)cc1 ZINC000013108886 220057959 /nfs/dbraw/zinc/05/79/59/220057959.db2.gz GEDMFGNDCUYCGJ-UHFFFAOYSA-N 0 2 366.402 3.527 50 0 FHAALN CCCOc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(Cl)cn1 ZINC000016649887 220189847 /nfs/dbraw/zinc/18/98/47/220189847.db2.gz MFSPCZIGDXLTKE-UHFFFAOYSA-N 0 2 354.859 3.941 50 0 FHAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(C)c(F)c3)s2)on1 ZINC000020978386 220345999 /nfs/dbraw/zinc/34/59/99/220345999.db2.gz MPJDDUZSHDGGSO-UHFFFAOYSA-N 0 2 352.412 3.960 50 0 FHAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1 ZINC000022195136 220378123 /nfs/dbraw/zinc/37/81/23/220378123.db2.gz NCVUMSMSVAYUED-LBPRGKRZSA-N 0 2 374.293 3.662 50 0 FHAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccc(Cl)c(Cl)c2)S1 ZINC000022195136 220378125 /nfs/dbraw/zinc/37/81/25/220378125.db2.gz NCVUMSMSVAYUED-LBPRGKRZSA-N 0 2 374.293 3.662 50 0 FHAALN Cc1ccc(S(=O)(=O)Nc2cc(NC(=O)C3CC3)ccc2C)s1 ZINC000048355180 221009956 /nfs/dbraw/zinc/00/99/56/221009956.db2.gz UVCZKVYHQRCIFS-UHFFFAOYSA-N 0 2 350.465 3.514 50 0 FHAALN Cc1nn2c(nc(C(C)C)c2S(=O)(=O)Nc2cc(C)cc(C)c2)s1 ZINC000065183930 221176625 /nfs/dbraw/zinc/17/66/25/221176625.db2.gz CIVXVCDDQHQHHC-UHFFFAOYSA-N 0 2 364.496 3.640 50 0 FHAALN O=c1c2cc(F)c(F)cc2[nH]cc1S(=O)(=O)c1cccc(Cl)c1 ZINC000067172785 221248370 /nfs/dbraw/zinc/24/83/70/221248370.db2.gz ORNBCKLWHKIUIJ-UHFFFAOYSA-N 0 2 355.749 3.705 50 0 FHAALN CCc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)cc2)s1 ZINC000005329783 132257198 /nfs/dbraw/zinc/25/71/98/132257198.db2.gz YBHSUDGNPWZXPA-UHFFFAOYSA-N 0 2 364.492 3.628 50 0 FHAALN Cc1ccc(-n2c(O)cc(=O)n(-c3ccc(C)c(C)c3)c2=S)cc1C ZINC000001040706 132379751 /nfs/dbraw/zinc/37/97/51/132379751.db2.gz ANOMUVDWGJRAIN-UHFFFAOYSA-N 0 2 352.459 3.975 50 0 FHAALN CCOc1ccccc1NS(=O)(=O)c1ccc(Br)cc1F ZINC000096171082 222068455 /nfs/dbraw/zinc/06/84/55/222068455.db2.gz PBLMSWDTTLWWHX-UHFFFAOYSA-N 0 2 374.231 3.788 50 0 FHAALN COc1ccc(Cn2c(S)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 ZINC000100071578 222235031 /nfs/dbraw/zinc/23/50/31/222235031.db2.gz SCPCQGQDYDDDTI-UHFFFAOYSA-N 0 2 363.442 3.737 50 0 FHAALN CC1=NN(c2nc(C)cc(C)n2)C(=O)C1Cc1ccc(Br)cc1 ZINC000100129961 222236469 /nfs/dbraw/zinc/23/64/69/222236469.db2.gz VQURCHKKOVPTQK-UHFFFAOYSA-N 0 2 373.254 3.646 50 0 FHAALN CCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(OC)cc2)c1=O ZINC000100473477 222245369 /nfs/dbraw/zinc/24/53/69/222245369.db2.gz WLROJPFIAYHZTI-UHFFFAOYSA-N 0 2 366.417 3.768 50 0 FHAALN CCn1c(=O)c2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2[nH]c1=S ZINC000101729833 222282061 /nfs/dbraw/zinc/28/20/61/222282061.db2.gz LGEGYJLGZFBMLU-UHFFFAOYSA-N 0 2 361.511 3.650 50 0 FHAALN Cc1csc(-n2[nH]c(C)c(CCC(=O)Nc3cccc(C)c3)c2=O)n1 ZINC000101832706 222285461 /nfs/dbraw/zinc/28/54/61/222285461.db2.gz SNZKDCPMSFSPSS-UHFFFAOYSA-N 0 2 356.451 3.531 50 0 FHAALN COC(=O)c1sccc1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000002543394 570524534 /nfs/dbraw/zinc/52/45/34/570524534.db2.gz OUDIAANQRFWZOO-UHFFFAOYSA-N 0 2 366.247 3.642 50 0 FHAALN CC(=O)C=C(O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1 ZINC000101408987 570819981 /nfs/dbraw/zinc/81/99/81/570819981.db2.gz SELWIXURMVDWHY-UHFFFAOYSA-N 0 2 350.370 3.842 50 0 FHAALN O=C(Nc1ccccc1)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000046897952 570875944 /nfs/dbraw/zinc/87/59/44/570875944.db2.gz LRVQMDKNJFVSED-UHFFFAOYSA-N 0 2 358.444 3.801 50 0 FHAALN Cc1nn(-c2ccc(F)cc2F)c2c1[C@H](C(=O)c1cccs1)CC(=O)N2 ZINC000046057183 570923169 /nfs/dbraw/zinc/92/31/69/570923169.db2.gz XLOFBQXHSYYPDW-LLVKDONJSA-N 0 2 373.384 3.829 50 0 FHAALN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccccc1Nc1ccc(C)cc1 ZINC000039996414 571067435 /nfs/dbraw/zinc/06/74/35/571067435.db2.gz PHQJKMLOXYKPHA-UHFFFAOYSA-N 0 2 370.478 3.890 50 0 FHAALN O=c1[nH]c(-c2cc(Br)cc(Cl)c2O)nc2ccccc12 ZINC000008914142 571071720 /nfs/dbraw/zinc/07/17/20/571071720.db2.gz APENMDSZGQHVBL-UHFFFAOYSA-N 0 2 351.587 3.712 50 0 FHAALN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)C=C(O)c1ccc(Cl)cc1 ZINC000101688206 571073792 /nfs/dbraw/zinc/07/37/92/571073792.db2.gz HSWCXVLUOMGEAJ-IBGZPJMESA-N 0 2 357.837 3.937 50 0 FHAALN O=S1(=O)NC(SCc2ccccc2Cl)=Nc2ccc(F)cc21 ZINC000009762026 571119069 /nfs/dbraw/zinc/11/90/69/571119069.db2.gz HVGZXMIIBBWABF-UHFFFAOYSA-N 0 2 356.831 3.883 50 0 FHAALN Cc1ccc(NS(=O)(=O)c2ccc(-c3cc[nH]n3)s2)cc1Cl ZINC000075351839 571161936 /nfs/dbraw/zinc/16/19/36/571161936.db2.gz IRRHJTPUFAWWFJ-UHFFFAOYSA-N 0 2 353.856 3.901 50 0 FHAALN CCCOc1cc(S(=O)(=O)Nc2ccc(Cl)cn2)ccc1Cl ZINC000006706904 571167553 /nfs/dbraw/zinc/16/75/53/571167553.db2.gz NXXULIYETSDTRU-UHFFFAOYSA-N 0 2 361.250 3.978 50 0 FHAALN CCCc1nc2[nH]c(C)nn2c(=O)c1NC(=O)Nc1ccc(C)c(Cl)c1 ZINC000033266197 571200718 /nfs/dbraw/zinc/20/07/18/571200718.db2.gz QDIMUYUAEMMXQV-UHFFFAOYSA-N 0 2 374.832 3.697 50 0 FHAALN CCOC(=O)c1ccc(-c2c(O)c3cc(CC)c(OC)cc3oc2=O)o1 ZINC000005908529 571204499 /nfs/dbraw/zinc/20/44/99/571204499.db2.gz PRJMXDUROWQFSX-UHFFFAOYSA-N 0 2 358.346 3.506 50 0 biogenic FHAALN Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1ccc(F)cc1 ZINC000036357281 571249665 /nfs/dbraw/zinc/24/96/65/571249665.db2.gz XUARRJHIJCAPCE-UHFFFAOYSA-N 0 2 363.389 3.568 50 0 FHAALN CC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cnc(C)o3)s2)c1 ZINC000065003864 571250131 /nfs/dbraw/zinc/25/01/31/571250131.db2.gz OEMSESCDHRTTRF-UHFFFAOYSA-N 0 2 362.432 3.715 50 0 FHAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(C[C@H](C)c1ccccc1)c2=O ZINC000017113816 571275146 /nfs/dbraw/zinc/27/51/46/571275146.db2.gz MGGWXYYZUWNLJD-LBPRGKRZSA-N 0 2 354.431 3.649 50 0 FHAALN Cc1ccccc1S(=O)(=O)Nc1nc(C)nc2sc3c(c21)CCC3 ZINC000002638254 571339781 /nfs/dbraw/zinc/33/97/81/571339781.db2.gz KYTAYEUFVAISBE-UHFFFAOYSA-N 0 2 359.476 3.598 50 0 FHAALN Cc1cccc(Cn2cc(NS(=O)(=O)c3ccc(Cl)cc3)cn2)c1 ZINC000002804963 571341218 /nfs/dbraw/zinc/34/12/18/571341218.db2.gz SQZVAWJCQGEGAM-UHFFFAOYSA-N 0 2 361.854 3.694 50 0 FHAALN Cc1noc(C)c1S(=O)(=O)Nc1ccccc1N1CCc2ccccc21 ZINC000031535043 571352733 /nfs/dbraw/zinc/35/27/33/571352733.db2.gz CWMIOEPKZSOIIN-UHFFFAOYSA-N 0 2 369.446 3.786 50 0 FHAALN