smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)n1c2ccccc2c([O-])c1N1CCC(Cc2ccccc2)CC1 ZINC000020579815 202049142 /nfs/dbraw/zinc/04/91/42/202049142.db2.gz PJAYXTPWHZLXHO-QFIPXVFZSA-N -1 3 348.446 3.517 10 0 EHAEHM CC(C)(C)N(CCC(=O)[O-])Cc1cc(F)ccc1Br ZINC000037597267 202348633 /nfs/dbraw/zinc/34/86/33/202348633.db2.gz AJMFWPBKPLDMEI-UHFFFAOYSA-N -1 3 332.213 3.663 10 0 EHAEHM Cc1ccc(-c2cc(=O)[n-]c(Nc3cc(F)c(F)c(F)c3)n2)cc1 ZINC000057342126 201139254 /nfs/dbraw/zinc/13/92/54/201139254.db2.gz HIFMLJMPRJWZLI-UHFFFAOYSA-N -1 3 331.297 3.906 10 0 EHAEHM C[C@@H](Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc(Br)cc1 ZINC000019966448 212090760 /nfs/dbraw/zinc/09/07/60/212090760.db2.gz AUOUXZHYSIWJGP-SECBINFHSA-N -1 3 345.196 3.506 10 0 EHAEHM CC[C@H](CC(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1)C(C)C ZINC000104325885 1037595647 /nfs/dbraw/zinc/59/56/47/1037595647.db2.gz ZGHHVYLJOFWENN-CQSZACIVSA-N -1 3 327.428 3.756 10 0 EHAEHM CCc1ccccc1NC(=O)c1cnc2cc(F)cc(F)c2c1[O-] ZINC000032608084 202229366 /nfs/dbraw/zinc/22/93/66/202229366.db2.gz ICXPEPONVLIBNM-UHFFFAOYSA-N -1 3 328.318 3.621 10 0 EHAEHM CC(C)(C)N(CCC(=O)[O-])Cc1cc(Br)ccc1F ZINC000037597281 202347949 /nfs/dbraw/zinc/34/79/49/202347949.db2.gz GIGSSLUBBMDHLL-UHFFFAOYSA-N -1 3 332.213 3.663 10 0 EHAEHM O=S(=O)([N-]c1cc(Cl)ccc1Cl)c1ccnc(Cl)c1 ZINC000038008477 202385104 /nfs/dbraw/zinc/38/51/04/202385104.db2.gz SHAZRUZIZANLKB-UHFFFAOYSA-N -1 3 337.615 3.843 10 0 EHAEHM C[C@@H](Nc1ccc2c(c1)C(=O)[N-]C2=O)c1cccc(Br)c1 ZINC000019966452 212090890 /nfs/dbraw/zinc/09/08/90/212090890.db2.gz UAHJCXYHJXTNDE-SECBINFHSA-N -1 3 345.196 3.506 10 0 EHAEHM CC(=O)n1c2ccccc2c([O-])c1N(Cc1ccccc1)C(C)(C)C ZINC000101459413 204008005 /nfs/dbraw/zinc/00/80/05/204008005.db2.gz LZPOJASYSKWTIF-HXUWFJFHSA-N -1 3 336.435 3.863 10 0 EHAEHM Cc1ccc(CN2CC[C@@H](C(=O)[O-])[C@@H](C)C2)c(C)c1Br ZINC000719565619 978011503 /nfs/dbraw/zinc/01/15/03/978011503.db2.gz YKPNIWXWLDYFGQ-SMDDNHRTSA-N -1 3 340.261 3.609 10 0 EHAEHM O=C([O-])[C@@H](c1ccc(F)c(Br)c1)N1CCCCCC1 ZINC000038086468 202391487 /nfs/dbraw/zinc/39/14/87/202391487.db2.gz KYQDNHIFLMOCPI-CYBMUJFWSA-N -1 3 330.197 3.590 10 0 EHAEHM COc1cccc(-c2cc(=O)[n-]c(Nc3cc(F)c(F)c(F)c3)n2)c1 ZINC000057341699 201138594 /nfs/dbraw/zinc/13/85/94/201138594.db2.gz RUJNEOZREFCHSY-UHFFFAOYSA-N -1 3 347.296 3.606 10 0 EHAEHM Cc1ccc(CN2CC[C@@H](C)[C@@H](C(=O)[O-])C2)c(C)c1Br ZINC000719576534 955169679 /nfs/dbraw/zinc/16/96/79/955169679.db2.gz HFWRLWMPUCVTCV-YGRLFVJLSA-N -1 3 340.261 3.609 10 0 EHAEHM O=C([O-])[C@@H](NCc1cccs1)c1ccc(F)c(Br)c1 ZINC000037966570 202381484 /nfs/dbraw/zinc/38/14/84/202381484.db2.gz UIGAYFCAWUYSJU-LBPRGKRZSA-N -1 3 344.205 3.565 10 0 EHAEHM Cc1cccc(-c2cc(=O)[n-]c(NCc3cc(F)cc(F)c3)n2)c1 ZINC000057342017 524106475 /nfs/dbraw/zinc/10/64/75/524106475.db2.gz WSUOHJLYPHLFQH-UHFFFAOYSA-N -1 3 327.334 3.636 10 0 EHAEHM O=C(NCc1ccc([O-])c(F)c1)N1CC=C(c2ccccc2F)CC1 ZINC000135300677 1028179665 /nfs/dbraw/zinc/17/96/65/1028179665.db2.gz KLMWTLQXMIFZGL-UHFFFAOYSA-N -1 3 344.361 3.669 10 0 EHAEHM O=C(Nc1ccc(NC(=O)C2CCCCC2)c([O-])c1)c1ccco1 ZINC000021126118 202061977 /nfs/dbraw/zinc/06/19/77/202061977.db2.gz PXCAFAKEFGCGTG-UHFFFAOYSA-N -1 3 328.368 3.756 10 0 EHAEHM CO[C@H](C)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)O3)c1 ZINC000106007641 1037293798 /nfs/dbraw/zinc/29/37/98/1037293798.db2.gz QTNNMTXEVQUGOY-CHWSQXEVSA-N -1 3 347.436 3.518 10 0 EHAEHM CC(C)CC1(NCc2ccc(C(=O)[O-])cc2Br)CC1 ZINC000701921941 977053953 /nfs/dbraw/zinc/05/39/53/977053953.db2.gz XWYLUAOQCFDTBH-UHFFFAOYSA-N -1 3 326.234 3.816 10 0 EHAEHM Cc1cc(=O)[n-]c([C@@H](C)N2CCC[C@H]2c2nc3ccccc3s2)n1 ZINC000248760501 1028946434 /nfs/dbraw/zinc/94/64/34/1028946434.db2.gz QLIPBLYJBJAGIY-OCCSQVGLSA-N -1 3 340.452 3.998 10 0 EHAEHM CCc1ccccc1NC(=O)c1cnc2ccc(Cl)cc2c1[O-] ZINC000032604995 202228525 /nfs/dbraw/zinc/22/85/25/202228525.db2.gz YNUZKESAFLOAHQ-UHFFFAOYSA-N -1 3 326.783 3.996 10 0 EHAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3cccc(F)c3C)n2)cc1 ZINC000057341879 201139298 /nfs/dbraw/zinc/13/92/98/201139298.db2.gz SFZJKXXURPSCQK-UHFFFAOYSA-N -1 3 325.343 3.637 10 0 EHAEHM COc1cccc(-c2cc(=O)[n-]c(Nc3cc(F)ccc3Cl)n2)c1 ZINC000057341686 201139311 /nfs/dbraw/zinc/13/93/11/201139311.db2.gz LLAIMACFKANCEA-UHFFFAOYSA-N -1 3 345.761 3.982 10 0 EHAEHM CC(=O)c1c(C)cccc1[N-]S(=O)(=O)C=Cc1ccc(F)cc1 ZINC000588535716 1026793680 /nfs/dbraw/zinc/79/36/80/1026793680.db2.gz MXCNHCAYXBUZKJ-KHPPLWFESA-N -1 3 333.384 3.749 10 0 EHAEHM CCc1ccc(C(=O)N2CCC(Nc3ccccc3F)CC2)c([O-])c1 ZINC000187836852 1035863483 /nfs/dbraw/zinc/86/34/83/1035863483.db2.gz VPVKSDLSMMEMKA-UHFFFAOYSA-N -1 3 342.414 3.810 10 0 EHAEHM COC(=O)c1cnc(SCc2ncc(-c3ccccc3Cl)o2)[n-]1 ZINC000193541264 1037180544 /nfs/dbraw/zinc/18/05/44/1037180544.db2.gz OQGLYMNPSJBTFJ-UHFFFAOYSA-N -1 3 349.799 3.797 10 0 EHAEHM O=C(c1cc(Cl)c2ccccc2c1[O-])N1CCCN(C2CC2)CC1 ZINC000080022428 1029811686 /nfs/dbraw/zinc/81/16/86/1029811686.db2.gz USGIWLYMHXQDKH-UHFFFAOYSA-N -1 3 344.842 3.509 10 0 EHAEHM [O-]c1cc(O)ccc1-c1nn(-c2cccc(F)c2)c2cc(O)ccc21 ZINC000013586329 201365926 /nfs/dbraw/zinc/36/59/26/201365926.db2.gz OFIVJOJVGANQBF-UHFFFAOYSA-N -1 3 336.322 3.948 10 0 EHAEHM COc1cc(/C=C/C(=O)OC(C)(C)C)cc(Br)c1[O-] ZINC000406025756 563930663 /nfs/dbraw/zinc/93/06/63/563930663.db2.gz QPPOPQPTGRLOOL-AATRIKPKSA-N -1 3 329.190 3.518 10 0 EHAEHM O=c1[nH]c2cc(Br)ccc2cc1-c1nc2ccccc2[n-]1 ZINC000000396026 564082643 /nfs/dbraw/zinc/08/26/43/564082643.db2.gz SYMKLGPGYXXAIM-UHFFFAOYSA-N -1 3 340.180 3.834 10 0 EHAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3cc(F)ccc3C)n2)cc1 ZINC000057341784 201139528 /nfs/dbraw/zinc/13/95/28/201139528.db2.gz HTTNGLMVGPZEEF-UHFFFAOYSA-N -1 3 325.343 3.637 10 0 EHAEHM Cc1ccc(C(=O)N2CCC(Nc3ccccc3F)CC2)c([O-])c1 ZINC000075805813 1028794106 /nfs/dbraw/zinc/79/41/06/1028794106.db2.gz SUCQRXANAMZHMR-UHFFFAOYSA-N -1 3 328.387 3.556 10 0 EHAEHM Cc1cc(Cl)ccc1S(=O)(=O)[N-]c1cc(N)ccc1Cl ZINC000038033782 202091348 /nfs/dbraw/zinc/09/13/48/202091348.db2.gz NMNSDXQPIZCVBL-UHFFFAOYSA-N -1 3 331.224 3.685 10 0 EHAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3cc(F)ccc3Cl)n2)cc1 ZINC000057341818 201138465 /nfs/dbraw/zinc/13/84/65/201138465.db2.gz GJRNCLWQUXIONE-UHFFFAOYSA-N -1 3 345.761 3.982 10 0 EHAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3cc(F)c(F)cc3F)n2)cc1 ZINC000057341834 201138815 /nfs/dbraw/zinc/13/88/15/201138815.db2.gz DTMJZDVJLGMHAW-UHFFFAOYSA-N -1 3 347.296 3.606 10 0 EHAEHM C[C@H](Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc(Br)cc1 ZINC000019966449 212090314 /nfs/dbraw/zinc/09/03/14/212090314.db2.gz AUOUXZHYSIWJGP-VIFPVBQESA-N -1 3 345.196 3.506 10 0 EHAEHM C[C@@H](c1ncc(-c2ccccc2)o1)S(=O)(=O)c1cccc([O-])c1 ZINC000183985607 1032221431 /nfs/dbraw/zinc/22/14/31/1032221431.db2.gz JFPDFYANTINZNN-LBPRGKRZSA-N -1 3 329.377 3.582 10 0 EHAEHM CO[C@H](C)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)O3)c1 ZINC000106007643 1037293036 /nfs/dbraw/zinc/29/30/36/1037293036.db2.gz QTNNMTXEVQUGOY-QWHCGFSZSA-N -1 3 347.436 3.518 10 0 EHAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3ccc(F)cc3Cl)n2)cc1 ZINC000057341776 201138578 /nfs/dbraw/zinc/13/85/78/201138578.db2.gz RPDJWDGZENRMMM-UHFFFAOYSA-N -1 3 345.761 3.982 10 0 EHAEHM O=c1[n-]nc(SCc2ccc(Cl)cc2)n1[C@H]1C[C@H]2C=C[C@@H]1C2 ZINC000215712800 241139716 /nfs/dbraw/zinc/13/97/16/241139716.db2.gz RXFGXLAWXKSNCZ-SCRDCRAPSA-N -1 3 333.844 3.654 10 0 EHAEHM C[C@H](Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccccc1Br ZINC000019966478 212090282 /nfs/dbraw/zinc/09/02/82/212090282.db2.gz JGUNKXPYPPFINP-VIFPVBQESA-N -1 3 345.196 3.506 10 0 EHAEHM CCSC1(CNCc2ccc(C(=O)[O-])cc2Br)CC1 ZINC000691839186 976383961 /nfs/dbraw/zinc/38/39/61/976383961.db2.gz CUFSULDFRNVJDO-UHFFFAOYSA-N -1 3 344.274 3.523 10 0 EHAEHM O=C(Nc1ccccc1Cl)c1cnc2cc(F)cc(F)c2c1[O-] ZINC000032608081 202228340 /nfs/dbraw/zinc/22/83/40/202228340.db2.gz UKYBDLZASHLYRQ-UHFFFAOYSA-N -1 3 334.709 3.712 10 0 EHAEHM Cc1ccc(Nc2ncnc([N-]c3nc4ccccc4s3)c2N)nc1 ZINC000040761149 202463339 /nfs/dbraw/zinc/46/33/39/202463339.db2.gz CIFPCNAHGFGPMM-UHFFFAOYSA-N -1 3 349.423 3.859 10 0 EHAEHM COc1ccc(Nc2nc(-c3ccc(C)cc3)cc(=O)[n-]2)cc1F ZINC000057342159 201139139 /nfs/dbraw/zinc/13/91/39/201139139.db2.gz XPAJEPDRBGCQQU-UHFFFAOYSA-N -1 3 325.343 3.637 10 0 EHAEHM CN1CCc2cc(Cl)c([O-])cc2[C@H](c2cccc3c2OCC3)C1 ZINC000000005515 560176598 /nfs/dbraw/zinc/17/65/98/560176598.db2.gz SKMVRXPBCSTNKE-INIZCTEOSA-N -1 3 329.827 3.600 10 0 in-vitro EHAEHM Cc1ccc2cccc(Nc3ncnc([N-]c4nccs4)c3N)c2n1 ZINC000040758586 213383976 /nfs/dbraw/zinc/38/39/76/213383976.db2.gz MDTMYXWKEIMPPR-UHFFFAOYSA-N -1 3 349.423 3.859 10 0 EHAEHM O=C([O-])[C@H](NCc1cccs1)c1ccc(F)c(Br)c1 ZINC000037966571 213176380 /nfs/dbraw/zinc/17/63/80/213176380.db2.gz UIGAYFCAWUYSJU-GFCCVEGCSA-N -1 3 344.205 3.565 10 0 EHAEHM CC(C)(C)N(CCC(=O)[O-])Cc1ccc(F)cc1Br ZINC000037597327 213160243 /nfs/dbraw/zinc/16/02/43/213160243.db2.gz YTXARLBMNDNXRH-UHFFFAOYSA-N -1 3 332.213 3.663 10 0 EHAEHM COc1ccsc1C(=O)[N-]c1nc(-c2cccc(OC)c2)ns1 ZINC000105961575 1037267122 /nfs/dbraw/zinc/26/71/22/1037267122.db2.gz FVUCCXBTNKPMSC-UHFFFAOYSA-N -1 3 347.421 3.536 10 0 EHAEHM Nc1c([N-]c2nccs2)ncnc1NCc1ccc(Cl)cc1 ZINC000040780837 213385768 /nfs/dbraw/zinc/38/57/68/213385768.db2.gz ZBRRSNBCIQHERZ-UHFFFAOYSA-N -1 3 332.820 3.524 10 0 EHAEHM COc1cccc(C(=O)Nc2ccc(C)cc2Br)c1[O-] ZINC000019488833 212032836 /nfs/dbraw/zinc/03/28/36/212032836.db2.gz NPOKNPZWKNQJGK-UHFFFAOYSA-N -1 3 336.185 3.724 10 0 EHAEHM O=c1[nH]c2cc(Cl)c(Cl)cc2nc1C=C([O-])c1ccccc1 ZINC000005397825 563531206 /nfs/dbraw/zinc/53/12/06/563531206.db2.gz HKUVQWVGYCYXDO-UHFFFAOYSA-N -1 3 333.174 3.655 10 0 EHAEHM Fc1ccccc1-c1c(I)[n-]nc1C(F)F ZINC000675076198 564113272 /nfs/dbraw/zinc/11/32/72/564113272.db2.gz KARKQAQJVOGNDW-UHFFFAOYSA-N -1 3 338.070 3.758 10 0 EHAEHM Cc1nc([N-]c2ncnc(Oc3ccc(C)cc3)c2N)sc1C ZINC000040783111 213387072 /nfs/dbraw/zinc/38/70/72/213387072.db2.gz WMCOIJQOKVAFQG-UHFFFAOYSA-N -1 3 327.413 3.976 10 0 EHAEHM Nc1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)c1 ZINC000038033799 213193989 /nfs/dbraw/zinc/19/39/89/213193989.db2.gz VKRAIKRGRFSLIK-UHFFFAOYSA-N -1 3 335.187 3.516 10 0 EHAEHM O=C([O-])[C@H](c1ccc(F)c(Br)c1)N1CCCCCC1 ZINC000038086467 213200657 /nfs/dbraw/zinc/20/06/57/213200657.db2.gz KYQDNHIFLMOCPI-ZDUSSCGKSA-N -1 3 330.197 3.590 10 0 EHAEHM CC(=O)c1cccc(-c2ccc([O-])c(I)c2)c1 ZINC000021987067 212268690 /nfs/dbraw/zinc/26/86/90/212268690.db2.gz IKGHONGKLWNTNG-UHFFFAOYSA-N -1 3 338.144 3.866 10 0 EHAEHM Cc1ccc(Cl)cc1Nc1ncnc([N-]c2nccs2)c1N ZINC000040704922 213371563 /nfs/dbraw/zinc/37/15/63/213371563.db2.gz TYPYFGZOMHHQPQ-UHFFFAOYSA-N -1 3 332.820 3.964 10 0 EHAEHM Cc1ccc(CN2CC[C@H](C)[C@H](C(=O)[O-])C2)c(C)c1Br ZINC000719576529 955170289 /nfs/dbraw/zinc/17/02/89/955170289.db2.gz HFWRLWMPUCVTCV-IINYFYTJSA-N -1 3 340.261 3.609 10 0 EHAEHM Nc1c([N-]c2nccs2)ncnc1NC12CC3CC(CC(C3)C1)C2 ZINC000040755678 213383571 /nfs/dbraw/zinc/38/35/71/213383571.db2.gz XXBYRFFUGZDASD-UHFFFAOYSA-N -1 3 342.472 3.640 10 0 EHAEHM COc1cccc(NC(=O)c2c[n-]c3c(C)c(Cl)ccc3c2=O)c1 ZINC000040359381 213293549 /nfs/dbraw/zinc/29/35/49/213293549.db2.gz RIFNLVCSNQVJPM-UHFFFAOYSA-N -1 3 342.782 3.751 10 0 EHAEHM CC1(C)CCN(Cc2cc(C(=O)[O-])ccc2Br)CC1 ZINC000675073617 564112816 /nfs/dbraw/zinc/11/28/16/564112816.db2.gz QYBKNPQJMSEPHQ-UHFFFAOYSA-N -1 3 326.234 3.769 10 0 EHAEHM Nc1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2Cl)c1 ZINC000038033757 213194390 /nfs/dbraw/zinc/19/43/90/213194390.db2.gz AXOAQJIRIUKCGM-UHFFFAOYSA-N -1 3 335.187 3.516 10 0 EHAEHM CC(C)CN(CC(=O)[O-])Cc1cccc(Cl)c1Br ZINC000719415927 978002370 /nfs/dbraw/zinc/00/23/70/978002370.db2.gz ZQHJHAZPKCDZPD-UHFFFAOYSA-N -1 3 334.641 3.645 10 0 EHAEHM C[C@@H]1CN(Cc2cc(Cl)ccc2Br)C[C@H]1CC(=O)[O-] ZINC000722610995 978150273 /nfs/dbraw/zinc/15/02/73/978150273.db2.gz YUHZSJMZOKBWIN-NXEZZACHSA-N -1 3 346.652 3.645 10 0 EHAEHM O=C(c1c[n-]c2ccccc2c1=O)N1CC=C(c2ccccc2F)CC1 ZINC000137346342 1028309696 /nfs/dbraw/zinc/30/96/96/1028309696.db2.gz BNTIIPYCGGVZSE-UHFFFAOYSA-N -1 3 348.377 3.597 10 0 EHAEHM COc1cccc(-c2cc(=O)[n-]c(Nc3ccc(Cl)c(F)c3)n2)c1 ZINC000057341704 214419013 /nfs/dbraw/zinc/41/90/13/214419013.db2.gz MRPBFQJXMQPPQI-UHFFFAOYSA-N -1 3 345.761 3.982 10 0 EHAEHM Nc1c([N-]c2nccs2)ncnc1Nc1cccc2cccnc21 ZINC000040758301 213383551 /nfs/dbraw/zinc/38/35/51/213383551.db2.gz QDUGUIFSQCVBST-UHFFFAOYSA-N -1 3 335.396 3.551 10 0 EHAEHM O=C([O-])c1cc(CNCc2cc(Br)cs2)cs1 ZINC000701849910 977049632 /nfs/dbraw/zinc/04/96/32/977049632.db2.gz NVSYBPQHSURMNN-UHFFFAOYSA-N -1 3 332.244 3.560 10 0 EHAEHM Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(N)ccc1Cl ZINC000038033773 213194201 /nfs/dbraw/zinc/19/42/01/213194201.db2.gz QEQGWDHUENONKU-UHFFFAOYSA-N -1 3 331.224 3.685 10 0 EHAEHM Cc1cc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)sc1C ZINC000047329243 1027565728 /nfs/dbraw/zinc/56/57/28/1027565728.db2.gz XPAGAWHFLGUXDK-UHFFFAOYSA-N -1 3 339.420 3.676 10 0 EHAEHM CCCCOc1ccc(C(=O)N2CCC[C@@H]2c2ccncc2)c([O-])c1 ZINC000190057916 1036190552 /nfs/dbraw/zinc/19/05/52/1036190552.db2.gz GSMDSTMNHRUDNN-GOSISDBHSA-N -1 3 340.423 3.943 10 0 EHAEHM Cc1ccc(S(=O)(=O)[N-][C@@H]2CC3(CCCC3)Oc3ccccc32)o1 ZINC000408097705 1041171509 /nfs/dbraw/zinc/17/15/09/1041171509.db2.gz MWUXMUWGIRHDKQ-OAHLLOKOSA-N -1 3 347.436 3.703 10 0 EHAEHM Nc1c([N-]c2nccs2)ncnc1Nc1ccc(F)c(Cl)c1 ZINC000040780911 213385974 /nfs/dbraw/zinc/38/59/74/213385974.db2.gz MKZARASWHVOSAN-UHFFFAOYSA-N -1 3 336.783 3.795 10 0 EHAEHM Cc1ccc(S(=O)(=O)[N-]c2cc(N)ccc2Cl)c(Cl)c1 ZINC000038033771 213194846 /nfs/dbraw/zinc/19/48/46/213194846.db2.gz IGAGNABHYDZRSS-UHFFFAOYSA-N -1 3 331.224 3.685 10 0 EHAEHM Cc1ccc(CN2CC[C@H](C)[C@@H](C(=O)[O-])C2)c(C)c1Br ZINC000719576527 955170220 /nfs/dbraw/zinc/17/02/20/955170220.db2.gz HFWRLWMPUCVTCV-HZMBPMFUSA-N -1 3 340.261 3.609 10 0 EHAEHM Cc1cc(=O)[n-]c([C@H](C)N2CCC[C@H]2c2nc3ccccc3s2)n1 ZINC000248760495 1028946820 /nfs/dbraw/zinc/94/68/20/1028946820.db2.gz QLIPBLYJBJAGIY-JSGCOSHPSA-N -1 3 340.452 3.998 10 0 EHAEHM Cc1ccc(-c2cc(=O)[n-]c(Nc3cc(F)c(F)cc3F)n2)cc1 ZINC000057342124 214420913 /nfs/dbraw/zinc/42/09/13/214420913.db2.gz 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/nfs/dbraw/zinc/49/34/84/976493484.db2.gz SVZHOSOYEBMIGA-UHFFFAOYSA-N -1 3 333.815 3.826 10 0 EHAEHM CCCCOc1ccc(C(=O)N2CCCC[C@@H]2c2ncc[nH]2)c([O-])c1 ZINC000190237132 1036211406 /nfs/dbraw/zinc/21/14/06/1036211406.db2.gz CLUUMDMTZHPASO-MRXNPFEDSA-N -1 3 343.427 3.662 10 0 EHAEHM CC(=O)n1c2ccccc2c([O-])c1N(Cc1ccccc1)C(C)(C)C ZINC000020579844 212148739 /nfs/dbraw/zinc/14/87/39/212148739.db2.gz LZPOJASYSKWTIF-FQEVSTJZSA-N -1 3 336.435 3.863 10 0 EHAEHM Cc1cc(Cl)ccc1Nc1ncnc([N-]c2nccs2)c1N ZINC000040703280 213372015 /nfs/dbraw/zinc/37/20/15/213372015.db2.gz KWKQCVGXDYWHED-UHFFFAOYSA-N -1 3 332.820 3.964 10 0 EHAEHM CC1=C(c2ccc(C)cc2)S(=O)(=O)[N-]C1=Nc1cc(F)ccc1F ZINC000020465500 212134365 /nfs/dbraw/zinc/13/43/65/212134365.db2.gz MAHCDACXTCDDRR-UHFFFAOYSA-N -1 3 348.374 3.858 10 0 EHAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3ccc(F)c(C)c3)n2)cc1 ZINC000057341824 214420880 /nfs/dbraw/zinc/42/08/80/214420880.db2.gz ARGCVWDPDVTRKM-UHFFFAOYSA-N -1 3 325.343 3.637 10 0 EHAEHM O=S(=O)(Cc1ncc(-c2ccccc2Cl)o1)c1cccc([O-])c1 ZINC000184001087 1032223075 /nfs/dbraw/zinc/22/30/75/1032223075.db2.gz ZLDKKRXJOXXSCV-UHFFFAOYSA-N -1 3 349.795 3.675 10 0 EHAEHM CCN(CC)c1ncnc([N-]c2nc3ccc(C)cc3s2)c1N ZINC000040723248 213376554 /nfs/dbraw/zinc/37/65/54/213376554.db2.gz XQIDTFWDSLJCJC-UHFFFAOYSA-N -1 3 328.445 3.567 10 0 EHAEHM Cc1cc([N-]c2ncnc(Oc3cccc4ccc(C)nc43)c2N)no1 ZINC000040680915 213368080 /nfs/dbraw/zinc/36/80/80/213368080.db2.gz OUKAFPMEWNLXOA-UHFFFAOYSA-N -1 3 348.366 3.748 10 0 EHAEHM CC(=CC(C)(C)C)C(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000588500028 1025233101 /nfs/dbraw/zinc/23/31/01/1025233101.db2.gz XSTQTVHBSUGOMP-QXMHVHEDSA-N -1 3 325.412 3.676 10 0 EHAEHM COc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CCC3)c(Cl)c1[O-] ZINC000048534576 564031838 /nfs/dbraw/zinc/03/18/38/564031838.db2.gz OQBVNDVDDBOMBG-OAHLLOKOSA-N -1 3 344.798 3.546 10 0 EHAEHM COc1ccccc1O[C@@H](C)C(=O)[N-]c1cc(-c2ccsc2)no1 ZINC000065153083 214833663 /nfs/dbraw/zinc/83/36/63/214833663.db2.gz IKCYXBAXDJOBDQ-NSHDSACASA-N -1 3 344.392 3.818 10 0 EHAEHM Nc1c([N-]c2nc3ccccc3s2)ncnc1N1CCCCCC1 ZINC000040725473 213376298 /nfs/dbraw/zinc/37/62/98/213376298.db2.gz VSFBFARCUFEFLT-UHFFFAOYSA-N -1 3 340.456 3.793 10 0 EHAEHM O=C(Nc1cc(Cl)ccc1[O-])c1cc(-c2ccccc2O)no1 ZINC000021527713 212229026 /nfs/dbraw/zinc/22/90/26/212229026.db2.gz LASKTUOWZBIIQC-UHFFFAOYSA-N -1 3 330.727 3.659 10 0 EHAEHM O=C1S/C(=C/c2nc3ccccc3[nH]2)C(=O)N1c1ccc([O-])cc1 ZINC000008643207 564166187 /nfs/dbraw/zinc/16/61/87/564166187.db2.gz VKHMHKNGNAYMCY-NTEUORMPSA-N -1 3 337.360 3.509 10 0 EHAEHM [CH2]C(C)(C)NC[C@@H](O)c1cc2cc(Br)cc(CC)c2o1 ZINC000100277754 219095717 /nfs/dbraw/zinc/09/57/17/219095717.db2.gz FBFKWMHADOPHSQ-CYBMUJFWSA-N -1 3 339.253 3.993 10 0 in-vitro EHAEHM [CH2]C(C)(C)NC[C@H](O)c1cc2cc(Br)cc(CC)c2o1 ZINC000100277758 219095995 /nfs/dbraw/zinc/09/59/95/219095995.db2.gz FBFKWMHADOPHSQ-ZDUSSCGKSA-N -1 3 339.253 3.993 10 0 in-vitro EHAEHM Nc1c([N-]c2nccs2)ncnc1Nc1cccc2ncccc21 ZINC000040780903 213385629 /nfs/dbraw/zinc/38/56/29/213385629.db2.gz ZVYIZEBZCHICEO-UHFFFAOYSA-N -1 3 335.396 3.551 10 0 EHAEHM Cc1cccc(Nc2ncnc([N-]c3nc4ccccc4s3)c2N)n1 ZINC000040685499 213369516 /nfs/dbraw/zinc/36/95/16/213369516.db2.gz CCDPRYQOEGQTKO-UHFFFAOYSA-N -1 3 349.423 3.859 10 0 EHAEHM COc1cccc(/C=C2\SC(=O)N(c3ccc([O-])cc3)C2=O)c1 ZINC000039860418 213244004 /nfs/dbraw/zinc/24/40/04/213244004.db2.gz LZXUKZNRGLOLLH-GDNBJRDFSA-N -1 3 327.361 3.642 10 0 EHAEHM COc1cccc2c(=O)c(C(=O)Nc3ccc(Cl)cc3C)c[n-]c12 ZINC000039962856 213246081 /nfs/dbraw/zinc/24/60/81/213246081.db2.gz DYRVAZWZDCMMIP-UHFFFAOYSA-N -1 3 342.782 3.751 10 0 EHAEHM O=S(=O)([N-]c1cccc(Cl)c1Cl)c1ccnc(Cl)c1 ZINC000038008581 213188579 /nfs/dbraw/zinc/18/85/79/213188579.db2.gz OMFBJAVYOPGDSR-UHFFFAOYSA-N -1 3 337.615 3.843 10 0 EHAEHM CC(C)c1noc([C@H]([N-]c2nc3ccccc3o2)C2CCOCC2)n1 ZINC000275340276 564008684 /nfs/dbraw/zinc/00/86/84/564008684.db2.gz KSUONLIXHLVQOH-OAHLLOKOSA-N -1 3 342.399 3.914 10 0 EHAEHM O=C([O-])CCN(Cc1ccccc1)Cc1cc(Cl)cc2c1OCC2 ZINC000692496793 976513256 /nfs/dbraw/zinc/51/32/56/976513256.db2.gz UHSYRBXUUDISCX-UHFFFAOYSA-N -1 3 345.826 3.752 10 0 EHAEHM COc1ccc(NC(=O)c2c[n-]c3c(C)c(Cl)ccc3c2=O)cc1 ZINC000040359321 213293295 /nfs/dbraw/zinc/29/32/95/213293295.db2.gz QBTKLOPSIVMKTP-UHFFFAOYSA-N -1 3 342.782 3.751 10 0 EHAEHM CC(C)[N-]S(=O)(=O)c1occc1-c1cc(Cl)ccc1Cl ZINC000675053278 564079234 /nfs/dbraw/zinc/07/92/34/564079234.db2.gz FUKVMGICTKABBT-UHFFFAOYSA-N -1 3 334.224 3.940 10 0 EHAEHM COc1cccc(-c2[n-]c(=S)nnc2-c2ccccc2OC)c1 ZINC000049452805 214008551 /nfs/dbraw/zinc/00/85/51/214008551.db2.gz GIZZFOAHWPPBCJ-UHFFFAOYSA-N -1 3 325.393 3.512 10 0 EHAEHM Nc1cc(Cl)ccc1S(=O)(=O)[N-]c1ccc(F)cc1Cl ZINC000034973199 213003802 /nfs/dbraw/zinc/00/38/02/213003802.db2.gz QGKMYYICEQLMRA-UHFFFAOYSA-N -1 3 335.187 3.516 10 0 EHAEHM [O-]c1csc(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccs2)n1 ZINC000072413947 216205321 /nfs/dbraw/zinc/20/53/21/216205321.db2.gz MPPRAEPXOVYXRA-ZDUSSCGKSA-N -1 3 345.424 3.668 10 0 EHAEHM O=C(CCCc1ccccc1)[N-]OCc1cc(F)cc2cccnc21 ZINC000104053705 1135746816 /nfs/dbraw/zinc/74/68/16/1135746816.db2.gz ZIYYISCXISYFQA-UHFFFAOYSA-N -1 3 338.382 3.945 10 0 EHAEHM [O-]c1ccccc1-c1nn2c(nnc2-c2ccccc2Cl)s1 ZINC000059168688 214613713 /nfs/dbraw/zinc/61/37/13/214613713.db2.gz VHSJOWILWZASQO-UHFFFAOYSA-N -1 3 328.784 3.879 10 0 EHAEHM O=C(NCc1ccc([O-])c(F)c1)N1CC=C(c2cccs2)CC1 ZINC000163785967 1022656108 /nfs/dbraw/zinc/65/61/08/1022656108.db2.gz LLOSDVTYOUFVNS-UHFFFAOYSA-N -1 3 332.400 3.592 10 0 EHAEHM COc1cccc(-c2cc(=O)[n-]c(Nc3cc(F)ccc3C)n2)c1 ZINC000057341643 214419031 /nfs/dbraw/zinc/41/90/31/214419031.db2.gz JQMOVGGUYZWNJO-UHFFFAOYSA-N -1 3 325.343 3.637 10 0 EHAEHM CC(=O)n1c2ccccc2c([O-])c1N1CCC(Cc2ccccc2)CC1 ZINC000101421385 219126674 /nfs/dbraw/zinc/12/66/74/219126674.db2.gz PJAYXTPWHZLXHO-JOCHJYFZSA-N -1 3 348.446 3.517 10 0 EHAEHM Cc1cccc2sc([N-]c3ncnc(Nc4ccccn4)c3N)nc21 ZINC000040778991 213386165 /nfs/dbraw/zinc/38/61/65/213386165.db2.gz UIMXZRSKDVUKIR-UHFFFAOYSA-N -1 3 349.423 3.859 10 0 EHAEHM [O-]c1csc(N2N=C(c3ccccc3)C[C@@H]2c2cccs2)n1 ZINC000072413710 216205158 /nfs/dbraw/zinc/20/51/58/216205158.db2.gz LCYKCMOWXXZQCF-CYBMUJFWSA-N -1 3 327.434 3.529 10 0 EHAEHM C[C@H](Nc1ccc2c(c1)C(=O)[N-]C2=O)c1cccc(Br)c1 ZINC000019966453 212090850 /nfs/dbraw/zinc/09/08/50/212090850.db2.gz UAHJCXYHJXTNDE-VIFPVBQESA-N -1 3 345.196 3.506 10 0 EHAEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)CCc3ccccc3C)cc2)n1 ZINC000103386302 1026095275 /nfs/dbraw/zinc/09/52/75/1026095275.db2.gz WZYRFRZBKPLMHL-UHFFFAOYSA-N -1 3 347.418 3.625 10 0 EHAEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)CCCC(C)(C)C)cc2)n1 ZINC000103386322 1037589123 /nfs/dbraw/zinc/58/91/23/1037589123.db2.gz LCMHXRVQTJEFAQ-UHFFFAOYSA-N -1 3 327.428 3.900 10 0 EHAEHM Cc1cccc2sc([N-]c3ncnc(NC(C)(C)C)c3N)nc21 ZINC000040680610 213367704 /nfs/dbraw/zinc/36/77/04/213367704.db2.gz DSYBFQBULULGAO-UHFFFAOYSA-N -1 3 328.445 3.931 10 0 EHAEHM CC1(C)CCc2c([O-])c3c(=O)c(-c4ccc(O)cc4)coc3cc2O1 ZINC000013311953 564073818 /nfs/dbraw/zinc/07/38/18/564073818.db2.gz BNPMTCOAGXAAIT-UHFFFAOYSA-N -1 3 338.359 3.975 10 0 biogenic EHAEHM O=C(Nc1ccc(NC(=O)c2cccs2)cc1[O-])c1ccco1 ZINC000021126126 212210048 /nfs/dbraw/zinc/21/00/48/212210048.db2.gz DHLGEANMSQLTDR-UHFFFAOYSA-N -1 3 328.349 3.551 10 0 EHAEHM CC1(C)CC(=O)c2c[n-]c3nn(-c4ccc(Cl)cc4)c(=O)c-3c2C1 ZINC000009280614 211061386 /nfs/dbraw/zinc/06/13/86/211061386.db2.gz FAZRKGWXURSZOI-UHFFFAOYSA-N -1 3 341.798 3.522 10 0 EHAEHM O=C([O-])C1CCN(Cc2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000049453643 214008885 /nfs/dbraw/zinc/00/88/85/214008885.db2.gz YMQIOZQUZQDOPH-UHFFFAOYSA-N -1 3 348.446 3.986 10 0 EHAEHM Cc1cc(N)ccc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000036961588 213127185 /nfs/dbraw/zinc/12/71/85/213127185.db2.gz RSOIAXIICXJCII-UHFFFAOYSA-N -1 3 331.224 3.685 10 0 EHAEHM C[C@@H]1CN(Cc2cccc(Cl)c2Br)C[C@H]1CC(=O)[O-] ZINC000722685749 978163002 /nfs/dbraw/zinc/16/30/02/978163002.db2.gz QACMDLRHKLEGFI-MWLCHTKSSA-N -1 3 346.652 3.645 10 0 EHAEHM Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2Cl)c1 ZINC000034973227 213003941 /nfs/dbraw/zinc/00/39/41/213003941.db2.gz FXNWFYNOHWMBLZ-UHFFFAOYSA-N -1 3 335.187 3.516 10 0 EHAEHM [O-]c1csc(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccs2)n1 ZINC000072413948 216204751 /nfs/dbraw/zinc/20/47/51/216204751.db2.gz MPPRAEPXOVYXRA-CYBMUJFWSA-N -1 3 345.424 3.668 10 0 EHAEHM CC1(C)CN(Cc2cc(C(=O)[O-])cs2)CCN1Cc1ccccc1 ZINC000711406552 977543584 /nfs/dbraw/zinc/54/35/84/977543584.db2.gz IKTXBLKBBZWZTB-UHFFFAOYSA-N -1 3 344.480 3.543 10 0 EHAEHM O=c1[n-]nc(SCc2ccc(Cl)cc2)n1[C@H]1C[C@@H]2C=C[C@H]1C2 ZINC000000127865 209439075 /nfs/dbraw/zinc/43/90/75/209439075.db2.gz RXFGXLAWXKSNCZ-DYEKYZERSA-N -1 3 333.844 3.654 10 0 EHAEHM Cc1cccc(-c2cc(=O)[n-]c(NCc3ccc(F)cc3F)n2)c1 ZINC000057342014 524106439 /nfs/dbraw/zinc/10/64/39/524106439.db2.gz GXUYTNBHUJDAKU-UHFFFAOYSA-N -1 3 327.334 3.636 10 0 EHAEHM CC(C)[N-]S(=O)(=O)c1occc1-c1cc(Cl)cc(Cl)c1 ZINC000675054897 564084302 /nfs/dbraw/zinc/08/43/02/564084302.db2.gz VXIVLMYFDZPQTL-UHFFFAOYSA-N -1 3 334.224 3.940 10 0 EHAEHM O=C([O-])CN(Cc1cccc(Cl)c1Br)C1CCCC1 ZINC000719422483 978004326 /nfs/dbraw/zinc/00/43/26/978004326.db2.gz RDITWZKQIYLUNY-UHFFFAOYSA-N -1 3 346.652 3.932 10 0 EHAEHM Nc1c([N-]c2nc3ccccc3s2)ncnc1Nc1nccs1 ZINC000040761003 213384351 /nfs/dbraw/zinc/38/43/51/213384351.db2.gz BCFUOBQFQHWZOD-UHFFFAOYSA-N -1 3 341.425 3.612 10 0 EHAEHM COc1ccc(-c2cc(=O)[n-]c(Nc3cccc(Cl)c3F)n2)cc1 ZINC000057341814 214420628 /nfs/dbraw/zinc/42/06/28/214420628.db2.gz GXCKAHKQDREDFP-UHFFFAOYSA-N -1 3 345.761 3.982 10 0 EHAEHM [O-]c1csc(N2N=C(c3ccccc3)C[C@H]2c2cccs2)n1 ZINC000072413709 216204880 /nfs/dbraw/zinc/20/48/80/216204880.db2.gz LCYKCMOWXXZQCF-ZDUSSCGKSA-N -1 3 327.434 3.529 10 0 EHAEHM COc1c(Cl)cc(CNCc2ccc(C(=O)[O-])cc2)cc1Cl ZINC000020928464 212187906 /nfs/dbraw/zinc/18/79/06/212187906.db2.gz AHFRPUMSALJKRG-UHFFFAOYSA-N -1 3 340.206 3.990 10 0 EHAEHM C[C@H](c1ncc(-c2ccccc2)o1)S(=O)(=O)c1cccc([O-])c1 ZINC000183985622 1032220079 /nfs/dbraw/zinc/22/00/79/1032220079.db2.gz JFPDFYANTINZNN-GFCCVEGCSA-N -1 3 329.377 3.582 10 0 EHAEHM Cc1cc([N-]c2ncnc(Sc3ccc(Cl)cc3)c2N)no1 ZINC000040680855 213368372 /nfs/dbraw/zinc/36/83/72/213368372.db2.gz MSGFCSSJINKUAU-UHFFFAOYSA-N -1 3 333.804 3.903 10 0 EHAEHM CCc1cc(C(=O)Cc2nnc(-c3ccccc3)s2)c(O)cc1[O-] ZINC000003288591 564157002 /nfs/dbraw/zinc/15/70/02/564157002.db2.gz RUCHVSPWQQNYHQ-UHFFFAOYSA-N -1 3 340.404 3.604 10 0 EHAEHM