smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(=O)c2ccc(C(=O)N(Cc3ccccc3O)[C@@H](C)c3ccccc3)cc2[n-]c1=S ZINC001446805323 1066742401 /nfs/dbraw/zinc/74/24/01/1066742401.db2.gz MCWQOURPCFMEDQ-KRWDZBQOSA-N -1 0 459.571 4.814 20 10 JJCDRM Cc1cc(C[N-]C(=O)C(F)(F)F)cc(NCc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC001461502987 1067877778 /nfs/dbraw/zinc/87/77/78/1067877778.db2.gz JGCXNIRWGQPJTC-UHFFFAOYSA-N -1 0 450.461 4.684 20 10 JJCDRM O=C(Nc1ccc(OC2CCCC2)cc1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001464023083 1068591680 /nfs/dbraw/zinc/59/16/80/1068591680.db2.gz CRTXVZAAPWYMCP-UHFFFAOYSA-N -1 0 458.561 4.828 20 10 JJCDRM CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000033408198 521734494 /nfs/dbraw/zinc/73/44/94/521734494.db2.gz LRDWWFDWWWFJIH-XDHOZWIPSA-N -1 0 481.624 4.937 20 10 JJCDRM C[C@@H]1C[C@H](c2ccccc2)[C@H](C)N1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001450700244 1067106646 /nfs/dbraw/zinc/10/66/46/1067106646.db2.gz FIYBRRONPSEMLC-GJYPPUQNSA-N -1 0 456.589 4.661 20 10 JJCDRM Cc1nnc(SCC(=O)NCc2cc(Cl)cc(Cl)c2[O-])n1-c1cc(C)ccc1C ZINC001450720775 1067110196 /nfs/dbraw/zinc/11/01/96/1067110196.db2.gz CQTHWBGEZGYQOV-UHFFFAOYSA-N -1 0 451.379 4.613 20 10 JJCDRM COc1ccc(C(=O)Nc2ccc(C(=O)NCc3cc(Cl)cc(Cl)c3[O-])s2)cc1 ZINC001450722529 1067110752 /nfs/dbraw/zinc/11/07/52/1067110752.db2.gz IWWYNBCRDHERKI-UHFFFAOYSA-N -1 0 451.331 4.951 20 10 JJCDRM CC(C)(C)[C@@H]1CCCC[C@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001464653445 1068812493 /nfs/dbraw/zinc/81/24/93/1068812493.db2.gz VPRXWTDXQJSFTB-MAUKXSAKSA-N -1 0 450.626 4.837 20 10 JJCDRM CCn1c(SCC(=O)NCc2cc(Cl)cc(Cl)c2[O-])nnc1-c1cccc(C)c1 ZINC001450725276 1067110841 /nfs/dbraw/zinc/11/08/41/1067110841.db2.gz YEEFIMHBOBVMBH-UHFFFAOYSA-N -1 0 451.379 4.694 20 10 JJCDRM CC(C)[C@H]1CC[C@@H](C)C[C@@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001464602796 1068796511 /nfs/dbraw/zinc/79/65/11/1068796511.db2.gz FJAQFNQYXKUHAB-JFIYKMOQSA-N -1 0 450.626 4.693 20 10 JJCDRM CC(C)(C)[C@@H]1CCCC[C@@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001464653437 1068812836 /nfs/dbraw/zinc/81/28/36/1068812836.db2.gz VPRXWTDXQJSFTB-CRAIPNDOSA-N -1 0 450.626 4.837 20 10 JJCDRM CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC001441921518 1066080883 /nfs/dbraw/zinc/08/08/83/1066080883.db2.gz ZYXJEMZFXVJPOA-UHFFFAOYSA-N -1 0 457.621 4.666 20 10 JJCDRM COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1Cc1cc(Cl)cc(Br)c1[O-] ZINC001461952625 1067967834 /nfs/dbraw/zinc/96/78/34/1067967834.db2.gz BOPQCPDILFLKII-KRWDZBQOSA-N -1 0 453.764 4.728 20 10 JJCDRM C[C@@H]1CN(c2cccc(F)c2)CCN1Cc1cc(Br)cc(Br)c1[O-] ZINC001462301326 1068046981 /nfs/dbraw/zinc/04/69/81/1068046981.db2.gz ZNGUOAPWSOBPJF-GFCCVEGCSA-N -1 0 458.169 4.767 20 10 JJCDRM CC(C)[C@@H]1C[C@H](NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2O)c2ccccc21 ZINC001454651635 1066314996 /nfs/dbraw/zinc/31/49/96/1066314996.db2.gz SPZBGOZARFTCFH-ICSRJNTNSA-N -1 0 456.589 4.869 20 10 JJCDRM C[C@@H]1C[C@@H](c2ccccc2)[C@H](C)N1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001450700251 1067106721 /nfs/dbraw/zinc/10/67/21/1067106721.db2.gz FIYBRRONPSEMLC-JTDSTZFVSA-N -1 0 456.589 4.661 20 10 JJCDRM O=C(N[C@H](C(=O)NCc1cc(Cl)cc(Cl)c1[O-])c1ccccc1)OCc1ccccc1 ZINC001450720548 1067110228 /nfs/dbraw/zinc/11/02/28/1067110228.db2.gz APBPNOXXHMCDOM-FQEVSTJZSA-N -1 0 459.329 4.983 20 10 JJCDRM CC(C)(C)OC(=O)N1CCc2ccccc2[C@@H]1C(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC001450722375 1067110762 /nfs/dbraw/zinc/11/07/62/1067110762.db2.gz IJHUPQBVCKXEHA-GOSISDBHSA-N -1 0 451.350 4.850 20 10 JJCDRM COC(=O)[C@@](C)(NCc1cc(Br)cc(F)c1[O-])c1ccc(Cl)c(Cl)c1 ZINC001462485629 1068083569 /nfs/dbraw/zinc/08/35/69/1068083569.db2.gz OCQHPKWWZHDMLF-KRWDZBQOSA-N -1 0 451.119 4.779 20 10 JJCDRM C[C@@H](c1cccc(Cl)c1)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001464063013 1068603495 /nfs/dbraw/zinc/60/34/95/1068603495.db2.gz COIVHWFYNBCSHW-ZDUSSCGKSA-N -1 0 450.969 4.741 20 10 JJCDRM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2O)c1C ZINC001454820555 1066335208 /nfs/dbraw/zinc/33/52/08/1066335208.db2.gz RVNWJIUYFHYQNY-IBGZPJMESA-N -1 0 452.576 4.918 20 10 JJCDRM COc1ccc(OCC(F)(F)C(F)F)c(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])c1 ZINC001450721241 1067110060 /nfs/dbraw/zinc/11/00/60/1067110060.db2.gz MGDOXUFRCKQHRW-UHFFFAOYSA-N -1 0 456.219 4.917 20 10 JJCDRM Cc1cc(C([O-])=CS(=O)(=O)c2cccc(C)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1 ZINC001459263040 1067279234 /nfs/dbraw/zinc/27/92/34/1067279234.db2.gz OYGZGLKSVSPSOT-UHFFFAOYSA-N -1 0 451.466 4.958 20 10 JJCDRM [O-]c1c(Br)cc(Cl)cc1CNc1cc(-c2cccc(Cl)c2)nn1CCO ZINC001461140125 1067788278 /nfs/dbraw/zinc/78/82/78/1067788278.db2.gz BEZQUQWOBVYZPJ-UHFFFAOYSA-N -1 0 457.155 4.929 20 10 JJCDRM CCOC(=O)[C@H](Cc1ccccc1)N(Cc1cc(Cl)cc(Br)c1[O-])C1CC1 ZINC001461978822 1067973981 /nfs/dbraw/zinc/97/39/81/1067973981.db2.gz YJRRHFKVDNBSDI-IBGZPJMESA-N -1 0 452.776 4.947 20 10 JJCDRM Cc1cc(Br)c(Cl)cc1S(=O)(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC001463827381 1068538922 /nfs/dbraw/zinc/53/89/22/1068538922.db2.gz SDGLZVXGMUAYIV-UHFFFAOYSA-N -1 0 459.576 4.902 20 10 JJCDRM CC(C)(C)OC(=O)N1CCc2c(cccc2C(=O)NCc2cc(Cl)cc(Cl)c2[O-])C1 ZINC001450721080 1067110167 /nfs/dbraw/zinc/11/01/67/1067110167.db2.gz LANHCOJVQDMTBW-UHFFFAOYSA-N -1 0 451.350 4.922 20 10 JJCDRM CC1(C)[C@H](c2ccccc2)CCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001451683132 1067186410 /nfs/dbraw/zinc/18/64/10/1067186410.db2.gz WEPIFNZOFJABBT-IBGZPJMESA-N -1 0 456.589 4.663 20 10 JJCDRM C[C@H]1CN(c2cccc(F)c2)CCN1Cc1cc(Br)cc(Br)c1[O-] ZINC001462301330 1068046897 /nfs/dbraw/zinc/04/68/97/1068046897.db2.gz ZNGUOAPWSOBPJF-LBPRGKRZSA-N -1 0 458.169 4.767 20 10 JJCDRM CC(C)(C)[C@H]1CCCC[C@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001464653458 1068812742 /nfs/dbraw/zinc/81/27/42/1068812742.db2.gz VPRXWTDXQJSFTB-YJBOKZPZSA-N -1 0 450.626 4.837 20 10 JJCDRM C[C@H](c1ccc(Cl)cc1)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001455510012 1066400834 /nfs/dbraw/zinc/40/08/34/1066400834.db2.gz LYNZOWTXPHQPIK-CYBMUJFWSA-N -1 0 450.969 4.741 20 10 JJCDRM O=C(Nc1cnccc1-c1ccccc1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001447660877 1066838549 /nfs/dbraw/zinc/83/85/49/1066838549.db2.gz LUWPIXMWMSTEKL-UHFFFAOYSA-N -1 0 451.529 4.569 20 10 JJCDRM CCOc1ccc(NCc2cc(Cl)cc(Cl)c2[O-])cc1S(=O)(=O)N1CCCCC1 ZINC001461493298 1067874878 /nfs/dbraw/zinc/87/48/78/1067874878.db2.gz NMQAQVSVTLUBBG-UHFFFAOYSA-N -1 0 459.395 4.884 20 10 JJCDRM [O-]c1c(Br)cc(Br)cc1CN1CCC[C@@H]1c1ccc2c(c1)OCO2 ZINC001461958525 1067969240 /nfs/dbraw/zinc/96/92/40/1067969240.db2.gz RBZGXAARSNXEIJ-OAHLLOKOSA-N -1 0 455.146 4.983 20 10 JJCDRM CCOC(=O)[C@@H](Cc1ccccc1)N(Cc1cc(Cl)cc(Br)c1[O-])C1CC1 ZINC001461978827 1067974033 /nfs/dbraw/zinc/97/40/33/1067974033.db2.gz YJRRHFKVDNBSDI-LJQANCHMSA-N -1 0 452.776 4.947 20 10 JJCDRM COC(=O)[C@](C)(NCc1cc(Br)cc(F)c1[O-])c1ccc(Cl)c(Cl)c1 ZINC001462485632 1068083455 /nfs/dbraw/zinc/08/34/55/1068083455.db2.gz OCQHPKWWZHDMLF-QGZVFWFLSA-N -1 0 451.119 4.779 20 10 JJCDRM CCN(Cc1ccc(Cl)s1)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001463916768 1068564783 /nfs/dbraw/zinc/56/47/83/1068564783.db2.gz FWDPEOJXXKHHCC-UHFFFAOYSA-N -1 0 456.998 4.632 20 10 JJCDRM CCN(Cc1ccccc1Cl)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001441156506 1066011142 /nfs/dbraw/zinc/01/11/42/1066011142.db2.gz VUOCPXLRTWOZBF-UHFFFAOYSA-N -1 0 450.969 4.570 20 10 JJCDRM COc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1c([O-])ccc(Cl)c1F ZINC001462151657 1068016564 /nfs/dbraw/zinc/01/65/64/1068016564.db2.gz SIDCMWLIBNFHSX-GOSISDBHSA-N -1 0 450.938 4.987 20 10 JJCDRM O=C(Nc1ccccc1SC(F)F)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001463740903 1068508714 /nfs/dbraw/zinc/50/87/14/1068508714.db2.gz CWOBGKLFAFCGOZ-UHFFFAOYSA-N -1 0 456.517 4.822 20 10 JJCDRM C[C@H](c1cccc(Cl)c1)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001464063003 1068602923 /nfs/dbraw/zinc/60/29/23/1068602923.db2.gz COIVHWFYNBCSHW-CYBMUJFWSA-N -1 0 450.969 4.741 20 10 JJCDRM CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001464602803 1068796387 /nfs/dbraw/zinc/79/63/87/1068796387.db2.gz FJAQFNQYXKUHAB-NUJGCVRESA-N -1 0 450.626 4.693 20 10 JJCDRM O=C(NCc1ccc(N2CCCC2)cc1)c1ccsc1NC(=O)c1ccc(Cl)cc1[O-] ZINC001441187714 1066013121 /nfs/dbraw/zinc/01/31/21/1066013121.db2.gz QCDOIBXDYSRCBB-UHFFFAOYSA-N -1 0 455.967 4.890 20 10 JJCDRM CN(Cc1csc2ccccc12)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001441353341 1066032100 /nfs/dbraw/zinc/03/21/00/1066032100.db2.gz VDUPTWNGEXMOFN-UHFFFAOYSA-N -1 0 458.586 4.741 20 10 JJCDRM CC[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O)C(C)(C)c1ccccc1 ZINC001444567400 1066477737 /nfs/dbraw/zinc/47/77/37/1066477737.db2.gz YEKBWUBUTOXZMV-HXUWFJFHSA-N -1 0 458.605 4.741 20 10 JJCDRM CCn1c(=O)c2ccc(C(=O)N(Cc3ccccc3O)[C@H](C)c3ccccc3)cc2[n-]c1=S ZINC001446805329 1066742224 /nfs/dbraw/zinc/74/22/24/1066742224.db2.gz MCWQOURPCFMEDQ-QGZVFWFLSA-N -1 0 459.571 4.814 20 10 JJCDRM C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001450700253 1067106958 /nfs/dbraw/zinc/10/69/58/1067106958.db2.gz FIYBRRONPSEMLC-MDZRGWNJSA-N -1 0 456.589 4.661 20 10 JJCDRM O=C(N[C@@H](C(=O)NCc1cc(Cl)cc(Cl)c1[O-])c1ccccc1)OCc1ccccc1 ZINC001450720552 1067110281 /nfs/dbraw/zinc/11/02/81/1067110281.db2.gz APBPNOXXHMCDOM-HXUWFJFHSA-N -1 0 459.329 4.983 20 10 JJCDRM Cc1ccc(O)c(CNC(=O)c2ccccc2[N-]S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1 ZINC001453649833 1067320648 /nfs/dbraw/zinc/32/06/48/1067320648.db2.gz MHCIKXDEIVYRDF-UHFFFAOYSA-N -1 0 452.576 4.665 20 10 JJCDRM COc1ccccc1[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1c([O-])ccc(Cl)c1F ZINC001462151664 1068016798 /nfs/dbraw/zinc/01/67/98/1068016798.db2.gz SIDCMWLIBNFHSX-SFHVURJKSA-N -1 0 450.938 4.987 20 10 JJCDRM CCN(Cc1ccc(N(C)C)cc1)C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC001442341220 1066118260 /nfs/dbraw/zinc/11/82/60/1066118260.db2.gz FIKQJVJXLZUTHY-UHFFFAOYSA-N -1 0 456.178 4.646 20 10 JJCDRM O=C(Nc1cccc(NC2CCCC2)c1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001454193699 1066252467 /nfs/dbraw/zinc/25/24/67/1066252467.db2.gz MDKCTEAPLKSZPS-UHFFFAOYSA-N -1 0 457.577 4.861 20 10 JJCDRM CC[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O)C(C)(C)c1ccccc1 ZINC001444567391 1066477806 /nfs/dbraw/zinc/47/78/06/1066477806.db2.gz YEKBWUBUTOXZMV-FQEVSTJZSA-N -1 0 458.605 4.741 20 10 JJCDRM CCSc1cccc(F)c1[N-]C(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC001436561408 1065363443 /nfs/dbraw/zinc/36/34/43/1065363443.db2.gz KSIHWBKLYXZPPA-UHFFFAOYSA-N -1 0 450.447 4.874 20 10 JJCDRM O=C(NCc1c(O)ccc2ccccc21)c1cc(Br)c([O-])c(Br)c1 ZINC001456311351 1066560687 /nfs/dbraw/zinc/56/06/87/1066560687.db2.gz STFDNHNQFDMKMM-UHFFFAOYSA-N -1 0 451.114 4.706 20 10 JJCDRM Cc1ccc2c(c1)CN(C(=O)c1cc([N-]S(=O)(=O)c3cccs3)ccc1O)C(C)(C)C2 ZINC001450161918 1067056370 /nfs/dbraw/zinc/05/63/70/1067056370.db2.gz GSGYRPPQJDGFCW-UHFFFAOYSA-N -1 0 456.589 4.540 20 10 JJCDRM CC1(C)[C@@H](c2ccccc2)CCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001451683135 1067186334 /nfs/dbraw/zinc/18/63/34/1067186334.db2.gz WEPIFNZOFJABBT-LJQANCHMSA-N -1 0 456.589 4.663 20 10 JJCDRM O=C(Nc1csc(-c2ccccc2)n1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001452836563 1067256436 /nfs/dbraw/zinc/25/64/36/1067256436.db2.gz DGMFDFSOTUJQTA-UHFFFAOYSA-N -1 0 457.558 4.630 20 10 JJCDRM COc1ccc(Oc2ccc(S(=O)(=O)NCc3cc(Cl)cc(Cl)c3[O-])cc2)cc1 ZINC001463825903 1068537719 /nfs/dbraw/zinc/53/77/19/1068537719.db2.gz LVPUEVLMPYYLBN-UHFFFAOYSA-N -1 0 454.331 4.978 20 10 JJCDRM CC(C)(C)[C@H]1CCCC[C@@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001464653453 1068812648 /nfs/dbraw/zinc/81/26/48/1068812648.db2.gz VPRXWTDXQJSFTB-QAPCUYQASA-N -1 0 450.626 4.837 20 10 JJCDRM CC1(C)C=Cc2cccc(NC(=O)c3cc([N-]S(=O)(=O)c4cccs4)ccc3O)c2O1 ZINC001454286478 1066265003 /nfs/dbraw/zinc/26/50/03/1066265003.db2.gz SRPNXZNGCPVFGW-UHFFFAOYSA-N -1 0 456.545 4.691 20 10 JJCDRM C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001450700248 1067106899 /nfs/dbraw/zinc/10/68/99/1067106899.db2.gz FIYBRRONPSEMLC-GPMSIDNRSA-N -1 0 456.589 4.661 20 10 JJCDRM [O-]c1c(Br)cc(Br)cc1CN1CCC[C@H]1c1ccc2c(c1)OCO2 ZINC001461958517 1067969418 /nfs/dbraw/zinc/96/94/18/1067969418.db2.gz RBZGXAARSNXEIJ-HNNXBMFYSA-N -1 0 455.146 4.983 20 10 JJCDRM [O-]c1c(Br)cc(Br)cc1CN1CC[C@@H](O)[C@H]1c1ccc(Cl)cc1 ZINC001462362848 1068060362 /nfs/dbraw/zinc/06/03/62/1068060362.db2.gz HKEOSUDENCNHJN-HZPDHXFCSA-N -1 0 461.581 4.879 20 10 JJCDRM O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)NCc1cc(Cl)cc(Cl)c1[O-] ZINC001450722032 1067110105 /nfs/dbraw/zinc/11/01/05/1067110105.db2.gz PHFJRHRGJOBNHY-UHFFFAOYSA-N -1 0 457.383 4.633 20 10 JJCDRM CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1C(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC001450722381 1067110879 /nfs/dbraw/zinc/11/08/79/1067110879.db2.gz IJHUPQBVCKXEHA-SFHVURJKSA-N -1 0 451.350 4.850 20 10 JJCDRM COc1ccc(C)cc1NC(=O)[C@H]1CCCN1Cc1cc(Cl)cc(Br)c1[O-] ZINC001461952630 1067967933 /nfs/dbraw/zinc/96/79/33/1067967933.db2.gz BOPQCPDILFLKII-QGZVFWFLSA-N -1 0 453.764 4.728 20 10 JJCDRM O=C(Nc1ccc(-c2nccs2)cc1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001440708993 1065968658 /nfs/dbraw/zinc/96/86/58/1065968658.db2.gz XNVDOVZDUGKDAA-UHFFFAOYSA-N -1 0 457.558 4.630 20 10 JJCDRM CC(C)[C@@H]1CC[C@@H](C)C[C@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001464602807 1068796304 /nfs/dbraw/zinc/79/63/04/1068796304.db2.gz FJAQFNQYXKUHAB-RYRKJORJSA-N -1 0 450.626 4.693 20 10 JJCDRM CC(C)[C@H]1CC[C@@H](C)C[C@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC001464602810 1068796327 /nfs/dbraw/zinc/79/63/27/1068796327.db2.gz FJAQFNQYXKUHAB-SOLBZPMBSA-N -1 0 450.626 4.693 20 10 JJCDRM