smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)NC2=S)cc1 ZINC000009310860 132313284 /nfs/dbraw/zinc/31/32/84/132313284.db2.gz VTUZNVAOKUUZJB-PDGQHHTCSA-N -1 1 432.457 3.785 50 10 IHCAMM Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)C(=O)NC2=S)cc1C ZINC000009908231 132331570 /nfs/dbraw/zinc/33/15/70/132331570.db2.gz FPAJYFYKKMAJIF-DEDYPNTBSA-N -1 1 445.500 3.624 50 10 IHCAMM Cc1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000002083560 555738906 /nfs/dbraw/zinc/73/89/06/555738906.db2.gz GYMVJDVIJFWVOS-UHFFFAOYSA-N -1 1 447.494 3.505 50 10 IHCAMM COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000001168265 557119739 /nfs/dbraw/zinc/11/97/39/557119739.db2.gz OSQVRFZNRVOFBI-UHFFFAOYSA-N -1 1 436.851 3.830 50 10 IHCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000001168265 557119741 /nfs/dbraw/zinc/11/97/41/557119741.db2.gz OSQVRFZNRVOFBI-UHFFFAOYSA-N -1 1 436.851 3.830 50 10 IHCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000001168265 557119742 /nfs/dbraw/zinc/11/97/42/557119742.db2.gz OSQVRFZNRVOFBI-UHFFFAOYSA-N -1 1 436.851 3.830 50 10 IHCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@@H](c1cccc(O)c1)CC(=O)O2 ZINC000096115801 569383457 /nfs/dbraw/zinc/38/34/57/569383457.db2.gz VYPGEEBTYHQYIS-CQSZACIVSA-N -1 1 432.384 3.723 50 10 biogenic IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc([N+](=O)[O-])c1O ZINC000038160480 569462236 /nfs/dbraw/zinc/46/22/36/569462236.db2.gz OCXZCRDGFCNDFI-ZSOIEALJSA-N -1 1 425.397 3.823 50 10 IHCAMM O=C1[N-]C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1 ZINC000002883841 555856930 /nfs/dbraw/zinc/85/69/30/555856930.db2.gz JACZYZROVBEKSH-UHFFFAOYSA-N -1 1 446.213 3.526 50 10 IHCAMM O=C1[N-]C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1 ZINC000002883841 555856932 /nfs/dbraw/zinc/85/69/32/555856932.db2.gz JACZYZROVBEKSH-UHFFFAOYSA-N -1 1 446.213 3.526 50 10 IHCAMM COc1cccc(C=C2SC(=S)[N-]C2=O)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000016214052 556591464 /nfs/dbraw/zinc/59/14/64/556591464.db2.gz FEOYBYPCQWZOMQ-ZROIWOOFSA-N -1 1 441.939 3.605 50 10 IHCAMM CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc1 ZINC000097944363 557229879 /nfs/dbraw/zinc/22/98/79/557229879.db2.gz ALIZLAJBCPUITL-ZHZULCJRSA-N -1 1 430.505 3.575 50 10 IHCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1ccccc1)CC(=O)O2 ZINC000096222202 569387037 /nfs/dbraw/zinc/38/70/37/569387037.db2.gz KPTDQKDZBLTDIX-ZDUSSCGKSA-N -1 1 432.384 3.723 50 10 biogenic IHCAMM CCOc1cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000035225635 520622372 /nfs/dbraw/zinc/62/23/72/520622372.db2.gz KSUWOAIIHRDNQH-XDUBLRSXSA-N -1 1 440.477 3.609 50 10 IHCAMM CC[C@H](C)Oc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC ZINC000035419847 521757652 /nfs/dbraw/zinc/75/76/52/521757652.db2.gz XSPUVXGTGJLCHQ-ISAHRAOESA-N -1 1 427.320 3.732 50 10 IHCAMM O=C([O-])c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@H]3C=CC[C@@H]32)c1 ZINC000012428654 526393931 /nfs/dbraw/zinc/39/39/31/526393931.db2.gz GQICLGHDBAZQOY-WFXMLNOXSA-N -1 1 448.504 3.802 50 10 IHCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1c(C)ccc2ccccc21 ZINC000000656755 555525030 /nfs/dbraw/zinc/52/50/30/555525030.db2.gz BEHVVBXQZMMDBW-UHFFFAOYSA-N -1 1 432.501 3.650 50 10 IHCAMM Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000001832079 562924784 /nfs/dbraw/zinc/92/47/84/562924784.db2.gz VUCLFWSFUQONIV-YBFXNURJSA-N -1 1 433.420 3.888 50 10 IHCAMM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000006169128 568849552 /nfs/dbraw/zinc/84/95/52/568849552.db2.gz QELFWBJMUQVTSL-JWGURIENSA-N -1 1 438.553 3.888 50 10 IHCAMM CCCN1C(=O)C(=CNc2sc(-c3ccccc3)cc2C(=O)OCC)C(=O)[N-]C1=S ZINC000102908549 568890161 /nfs/dbraw/zinc/89/01/61/568890161.db2.gz BMVCBKYAECGCLQ-QINSGFPZSA-N -1 1 443.550 3.541 50 10 IHCAMM COc1ccc(Oc2coc3c(ccc([O-])c3C[N@H+]3CCC[C@@H](C(=O)[O-])C3)c2=O)cc1 ZINC000094993347 569355874 /nfs/dbraw/zinc/35/58/74/569355874.db2.gz SXFAOFKDYGFXKP-CQSZACIVSA-N -1 1 425.437 3.596 50 10 IHCAMM Cc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)o1 ZINC000096221347 569386874 /nfs/dbraw/zinc/38/68/74/569386874.db2.gz YMFWJLFMOFEHMW-NSHDSACASA-N -1 1 436.372 3.625 50 10 biogenic IHCAMM Cc1cccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)NC2=S)c1C ZINC000009264467 132311687 /nfs/dbraw/zinc/31/16/87/132311687.db2.gz GNQPCQHGYGUYFN-CPNJWEJPSA-N -1 1 445.500 3.624 50 10 IHCAMM O=C1C[C@H](c2ccc(O)c(O)c2)c2c(=O)[n-]c(SCc3cccc(Cl)c3)nc2N1 ZINC000021784088 527031442 /nfs/dbraw/zinc/03/14/42/527031442.db2.gz VYYQEUBWHKPJDU-CYBMUJFWSA-N -1 1 429.885 3.601 50 10 IHCAMM COc1cc(/C=C2/SC(=S)N(C)C2=O)c(Br)c(Br)c1[O-] ZINC000015011495 556483506 /nfs/dbraw/zinc/48/35/06/556483506.db2.gz YUAVVOGEODNZIG-QPJJXVBHSA-N -1 1 439.150 3.757 50 10 IHCAMM Cc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)o1 ZINC000096221349 569386869 /nfs/dbraw/zinc/38/68/69/569386869.db2.gz YMFWJLFMOFEHMW-LLVKDONJSA-N -1 1 436.372 3.625 50 10 biogenic IHCAMM COc1ccc(-c2csc3c2[n-]c(N2CCN(c4ccc(OC)cc4)CC2)nc3=O)cc1 ZINC000067245896 569465972 /nfs/dbraw/zinc/46/59/72/569465972.db2.gz QHMKRCDBKTVICJ-UHFFFAOYSA-N -1 1 448.548 3.995 50 10 IHCAMM CC(=O)N1N=C(c2cccc([N-]S(=O)(=O)c3ccccc3)c2)C[C@H]1c1ccccc1O ZINC000009262846 569517088 /nfs/dbraw/zinc/51/70/88/569517088.db2.gz CYUUDPSJNIHQPF-QFIPXVFZSA-N -1 1 435.505 3.891 50 10 IHCAMM Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2C=C2SC(=S)[N-]C2=O)cc1 ZINC000009762242 569566417 /nfs/dbraw/zinc/56/64/17/569566417.db2.gz FZNLCSJLMDSMQO-DHDCSXOGSA-N -1 1 425.940 3.905 50 10 IHCAMM CCc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000002057469 132247631 /nfs/dbraw/zinc/24/76/31/132247631.db2.gz FCYLJPRAVNHJGG-XSFVSMFZSA-N -1 1 445.500 3.569 50 10 IHCAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000016225621 556592335 /nfs/dbraw/zinc/59/23/35/556592335.db2.gz XOMSLXCPMVIGKY-DHDCSXOGSA-N -1 1 441.939 3.605 50 10 IHCAMM CCOC(=O)N1CCN([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000020192773 556996654 /nfs/dbraw/zinc/99/66/54/556996654.db2.gz JVDRQVFPTSFIAT-HXUWFJFHSA-N -1 1 426.904 3.852 50 10 IHCAMM COc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002986855 557134901 /nfs/dbraw/zinc/13/49/01/557134901.db2.gz CTQGBDNDCOCOMY-UHFFFAOYSA-N -1 1 447.856 3.590 50 10 IHCAMM COc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002986855 557134904 /nfs/dbraw/zinc/13/49/04/557134904.db2.gz CTQGBDNDCOCOMY-UHFFFAOYSA-N -1 1 447.856 3.590 50 10 IHCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002986855 557134908 /nfs/dbraw/zinc/13/49/08/557134908.db2.gz CTQGBDNDCOCOMY-UHFFFAOYSA-N -1 1 447.856 3.590 50 10 IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1O ZINC000015822814 557467581 /nfs/dbraw/zinc/46/75/81/557467581.db2.gz SGLIJVQQNWTHKU-YRNVUSSQSA-N -1 1 431.788 3.859 50 10 IHCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1ccccc1)CC(=O)O2 ZINC000096222203 569387049 /nfs/dbraw/zinc/38/70/49/569387049.db2.gz KPTDQKDZBLTDIX-CYBMUJFWSA-N -1 1 432.384 3.723 50 10 biogenic IHCAMM O=C1C[C@H](c2cccs2)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1 ZINC000096222733 569387195 /nfs/dbraw/zinc/38/71/95/569387195.db2.gz KHWUNENUUPWPCU-SNVBAGLBSA-N -1 1 438.413 3.785 50 10 biogenic IHCAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 ZINC000008974882 569492948 /nfs/dbraw/zinc/49/29/48/569492948.db2.gz BPYSPHOCVLMALG-IZBXUMLASA-N -1 1 439.585 3.971 50 10 IHCAMM COc1cccc(C=C2SC(=S)[N-]C2=O)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000009144549 569507315 /nfs/dbraw/zinc/50/73/15/569507315.db2.gz QXXMTLMMPXRJJU-VGOFMYFVSA-N -1 1 433.423 3.793 50 10 IHCAMM O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(=O)[n-]c(SCc3cccc(Cl)c3)nc2N1 ZINC000021784084 527022836 /nfs/dbraw/zinc/02/28/36/527022836.db2.gz VYYQEUBWHKPJDU-ZDUSSCGKSA-N -1 1 429.885 3.601 50 10 IHCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 ZINC000001202060 555679053 /nfs/dbraw/zinc/67/90/53/555679053.db2.gz QKAPDCGSHQNGJL-UHFFFAOYSA-N -1 1 425.268 3.626 50 10 IHCAMM O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCN(C(=O)c4ccccc4)CC3)c12 ZINC000526052339 556849574 /nfs/dbraw/zinc/84/95/74/556849574.db2.gz SRPRKSIARFRQEF-UHFFFAOYSA-N -1 1 430.460 3.920 50 10 IHCAMM CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1 ZINC000001117433 569176748 /nfs/dbraw/zinc/17/67/48/569176748.db2.gz IQYFZDPPTRYJON-UHFFFAOYSA-N -1 1 426.856 3.606 50 10 IHCAMM CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1 ZINC000001117433 569176749 /nfs/dbraw/zinc/17/67/49/569176749.db2.gz IQYFZDPPTRYJON-UHFFFAOYSA-N -1 1 426.856 3.606 50 10 IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc([N+](=O)[O-])c1O ZINC000038163790 569462275 /nfs/dbraw/zinc/46/22/75/569462275.db2.gz WIPCFEVCPANGHO-ZSOIEALJSA-N -1 1 425.397 3.823 50 10 IHCAMM CC(=O)N1N=C(c2cccc([N-]S(=O)(=O)c3ccccc3)c2)C[C@@H]1c1ccccc1O ZINC000009262849 569517109 /nfs/dbraw/zinc/51/71/09/569517109.db2.gz CYUUDPSJNIHQPF-JOCHJYFZSA-N -1 1 435.505 3.891 50 10 IHCAMM CCOc1ccc(N2C(=O)/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C(=O)NC2=S)cc1 ZINC000009311433 132313339 /nfs/dbraw/zinc/31/33/39/132313339.db2.gz URPVXCYQRWUFRP-QPEQYQDCSA-N -1 1 437.304 3.929 50 10 IHCAMM O=C([O-])c1cccc(-n2cccc2C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c1 ZINC000013751538 132354396 /nfs/dbraw/zinc/35/43/96/132354396.db2.gz CJBBYGLSVYQHCY-VBKFSLOCSA-N -1 1 435.436 3.986 50 10 IHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOCCOc1ccccc1C ZINC000013942286 556339390 /nfs/dbraw/zinc/33/93/90/556339390.db2.gz JILILTLLZAKMOL-XSFVSMFZSA-N -1 1 445.562 3.967 50 10 IHCAMM Cc1ccc(C)n1-c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])cc1 ZINC000029769607 556482247 /nfs/dbraw/zinc/48/22/47/556482247.db2.gz ARPMCPPCNSMVNK-UHFFFAOYSA-N -1 1 439.537 3.837 50 10 IHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OC(C)C ZINC000016116125 556584200 /nfs/dbraw/zinc/58/42/00/556584200.db2.gz KJRBXBFEFSBECO-IZZDOVSWSA-N -1 1 435.308 3.576 50 10 IHCAMM O=C(NC1CC[NH+](Cc2c([O-])ccc(C(=O)c3ccccc3)c2[O-])CC1)c1ccccc1 ZINC000032932631 556675850 /nfs/dbraw/zinc/67/58/50/556675850.db2.gz ZVDWVGHQHDPJCW-UHFFFAOYSA-N -1 1 430.504 3.723 50 10 IHCAMM CCOc1ccc(N2C(=O)C(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)C(=O)NC2=S)cc1 ZINC000018010659 568894322 /nfs/dbraw/zinc/89/43/22/568894322.db2.gz ATJHOEXCCSPXCB-UZNZLNSGSA-N -1 1 448.504 3.639 50 10 IHCAMM CCOC(=O)[C@@H]1CCCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)cc4)coc32)C1 ZINC000041586623 521112862 /nfs/dbraw/zinc/11/28/62/521112862.db2.gz FROVUJTXBRFPKZ-QGZVFWFLSA-N -1 1 437.492 3.949 50 10 IHCAMM O=C([O-])c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@H]3C=CC[C@H]32)c1 ZINC000012428652 526394628 /nfs/dbraw/zinc/39/46/28/526394628.db2.gz GQICLGHDBAZQOY-UEXGIBASSA-N -1 1 448.504 3.802 50 10 IHCAMM O=C(NC1CCCCC1)N1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)ccc21 ZINC000035480154 527513650 /nfs/dbraw/zinc/51/36/50/527513650.db2.gz OICVRBZMRSPQJN-UHFFFAOYSA-N -1 1 443.525 3.621 50 10 IHCAMM CCN(CC)c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c(OCc2ccccc2)c1 ZINC000016361940 556602925 /nfs/dbraw/zinc/60/29/25/556602925.db2.gz MJRIRXUNOLFJDQ-QBFSEMIESA-N -1 1 436.468 3.979 50 10 IHCAMM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000095483643 569374623 /nfs/dbraw/zinc/37/46/23/569374623.db2.gz LXPXVPZNTKCSBO-XPNTWCBSSA-N -1 1 430.460 3.760 50 10 IHCAMM O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)=C([O-])N1c1ccccc1 ZINC000009252868 569516061 /nfs/dbraw/zinc/51/60/61/569516061.db2.gz GZWFLTWADOSEAQ-PGLQMZEQSA-N -1 1 433.514 3.701 50 10 IHCAMM CCCc1cc(=O)[n-]c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n1 ZINC000009636310 569554760 /nfs/dbraw/zinc/55/47/60/569554760.db2.gz WQJAHFBZNVMAKC-UHFFFAOYSA-N -1 1 425.510 3.834 50 10 IHCAMM CSc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C(=O)N1CCCCC1 ZINC000016626151 526054035 /nfs/dbraw/zinc/05/40/35/526054035.db2.gz SNBASRLRBPMBBT-UHFFFAOYSA-N -1 1 434.539 3.564 50 10 IHCAMM CC(C)n1cc(/C=C2/C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21 ZINC000001101677 555628955 /nfs/dbraw/zinc/62/89/55/555628955.db2.gz RYVBJSCCXDSGNR-WQRHYEAKSA-N -1 1 433.489 3.752 50 10 IHCAMM CC(=O)N1CCC(c2[n-][nH]c(=O)c2N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000100238928 557254214 /nfs/dbraw/zinc/25/42/14/557254214.db2.gz ANYDVTCAGFFGTI-IWAQOYHBSA-N -1 1 449.355 3.921 50 10 IHCAMM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102728788 557370569 /nfs/dbraw/zinc/37/05/69/557370569.db2.gz LXPXVPZNTKCSBO-QZNHQXDQSA-N -1 1 430.460 3.760 50 10 IHCAMM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102728796 557370741 /nfs/dbraw/zinc/37/07/41/557370741.db2.gz LXPXVPZNTKCSBO-MQSCRBSSSA-N -1 1 430.460 3.760 50 10 IHCAMM CCc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)C(=O)NC2=S)cc1 ZINC000009908220 132331628 /nfs/dbraw/zinc/33/16/28/132331628.db2.gz DFBWJMOUHMTVAA-XSFVSMFZSA-N -1 1 445.500 3.569 50 10 IHCAMM CCOC(=O)[C@H]1CCCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)cc4)coc32)C1 ZINC000041586624 521297200 /nfs/dbraw/zinc/29/72/00/521297200.db2.gz FROVUJTXBRFPKZ-KRWDZBQOSA-N -1 1 437.492 3.949 50 10 IHCAMM CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000013496596 556509137 /nfs/dbraw/zinc/50/91/37/556509137.db2.gz FPDSCGVJPYCFHD-AQTBWJFISA-N -1 1 439.522 3.662 50 10 IHCAMM O=C1[N-]C(=S)N(C2CC2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl ZINC000013512549 556510862 /nfs/dbraw/zinc/51/08/62/556510862.db2.gz GLZQZHFWOGIQEB-LDADJPATSA-N -1 1 437.952 3.692 50 10 IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc([N+](=O)[O-])c1O ZINC000015837841 568928270 /nfs/dbraw/zinc/92/82/70/568928270.db2.gz OCXZCRDGFCNDFI-RIYZIHGNSA-N -1 1 425.397 3.823 50 10 IHCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@@H](c1ccc(O)cc1)CC(=O)O2 ZINC000096114889 569383017 /nfs/dbraw/zinc/38/30/17/569383017.db2.gz YFCGIFCOYFWNDZ-CQSZACIVSA-N -1 1 432.384 3.723 50 10 biogenic IHCAMM COC(=O)C[C@H]1c2cccnc2Oc2cc(=O)c3c([O-])c(-c4ccc(O)c(O)c4)coc-3c21 ZINC000096115676 569383252 /nfs/dbraw/zinc/38/32/52/569383252.db2.gz KOVAYCPGHJYPEG-ZDUSSCGKSA-N -1 1 447.399 3.773 50 10 biogenic IHCAMM CCOc1cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000035225636 520623443 /nfs/dbraw/zinc/62/34/43/520623443.db2.gz KSUWOAIIHRDNQH-KWWJGWKXSA-N -1 1 440.477 3.609 50 10 IHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000015768528 521957300 /nfs/dbraw/zinc/95/73/00/521957300.db2.gz MWGYMDBZYGDIQD-XSFVSMFZSA-N -1 1 445.562 3.967 50 10 IHCAMM O=C1C[C@H](c2ccc(O)c(O)c2)c2c(=O)[n-]c(SCc3ccccc3Cl)nc2N1 ZINC000021784095 527031571 /nfs/dbraw/zinc/03/15/71/527031571.db2.gz RGSMAMVPKGXSOI-GFCCVEGCSA-N -1 1 429.885 3.601 50 10 IHCAMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1cccc2ccccc21 ZINC000009311648 556280020 /nfs/dbraw/zinc/28/00/20/556280020.db2.gz AZFCDGDGPVNXHL-XDHOZWIPSA-N -1 1 432.501 3.684 50 10 IHCAMM COc1ccc(N2C(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C(=O)NC2=S)cc1 ZINC000020290537 557005758 /nfs/dbraw/zinc/00/57/58/557005758.db2.gz BLAPAQUJTDHBTK-UYRXBGFRSA-N -1 1 447.472 3.856 50 10 IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000015836149 557467612 /nfs/dbraw/zinc/46/76/12/557467612.db2.gz ONGGHPPYMVCSJM-AWNIVKPZSA-N -1 1 431.788 3.859 50 10 IHCAMM Cc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccccc4)N=C3C)cc2)no1 ZINC000044827124 557537451 /nfs/dbraw/zinc/53/74/51/557537451.db2.gz VVQOVNYOLQFMIU-CPNJWEJPSA-N -1 1 437.481 3.502 50 10 IHCAMM Cc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccccc4)c3=O)cc2)no1 ZINC000044827124 557537453 /nfs/dbraw/zinc/53/74/53/557537453.db2.gz VVQOVNYOLQFMIU-CPNJWEJPSA-N -1 1 437.481 3.502 50 10 IHCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@H](c1ccc(O)cc1)CC(=O)O2 ZINC000096114888 569383029 /nfs/dbraw/zinc/38/30/29/569383029.db2.gz YFCGIFCOYFWNDZ-AWEZNQCLSA-N -1 1 432.384 3.723 50 10 biogenic IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCc1cccc2ccccc21 ZINC000002915634 569425113 /nfs/dbraw/zinc/42/51/13/569425113.db2.gz HALPBPDIFMFHSF-UHFFFAOYSA-N -1 1 432.501 3.732 50 10 IHCAMM O=C(OCc1cc(=O)oc2cc([O-])ccc12)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000009463605 569537500 /nfs/dbraw/zinc/53/75/00/569537500.db2.gz LEYALNLUHXWOAB-UHFFFAOYSA-N -1 1 426.380 3.631 50 10 IHCAMM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)NC2=S)cc1 ZINC000002364505 132253053 /nfs/dbraw/zinc/25/30/53/132253053.db2.gz XDDKTWMJPWXZER-LDADJPATSA-N -1 1 432.457 3.785 50 10 IHCAMM Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)cc1 ZINC000008749102 132292877 /nfs/dbraw/zinc/29/28/77/132292877.db2.gz BENSUKRITBUIIY-PDGQHHTCSA-N -1 1 432.457 3.785 50 10 IHCAMM COc1cc(/C=C2\SC(=S)N(C)C2=O)c(Br)c(Br)c1[O-] ZINC000008398637 556165092 /nfs/dbraw/zinc/16/50/92/556165092.db2.gz YUAVVOGEODNZIG-DAXSKMNVSA-N -1 1 439.150 3.757 50 10 IHCAMM CN1C(=O)/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)[N-]C1=S ZINC000008816281 556217428 /nfs/dbraw/zinc/21/74/28/556217428.db2.gz VQBLVZVKPFANFT-JXMROGBWSA-N -1 1 425.691 3.619 50 10 IHCAMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000009311649 556280011 /nfs/dbraw/zinc/28/00/11/556280011.db2.gz HNOYQLRDICKNSU-XDHOZWIPSA-N -1 1 432.501 3.684 50 10 IHCAMM CC(=O)N1N=C(c2ccccc2[N-]S(=O)(=O)c2ccccc2)C[C@H]1c1ccccc1O ZINC000061983843 556763096 /nfs/dbraw/zinc/76/30/96/556763096.db2.gz XEISJILIEWUXSU-QFIPXVFZSA-N -1 1 435.505 3.891 50 10 IHCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000001179165 568735913 /nfs/dbraw/zinc/73/59/13/568735913.db2.gz SHEUQOSHZYTUPV-UHFFFAOYSA-N -1 1 430.869 3.713 50 10 IHCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000001179165 568735914 /nfs/dbraw/zinc/73/59/14/568735914.db2.gz SHEUQOSHZYTUPV-UHFFFAOYSA-N -1 1 430.869 3.713 50 10 IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000001179165 568735915 /nfs/dbraw/zinc/73/59/15/568735915.db2.gz SHEUQOSHZYTUPV-UHFFFAOYSA-N -1 1 430.869 3.713 50 10 IHCAMM O=C([O-])c1cccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)o2)c1 ZINC000002198705 132248692 /nfs/dbraw/zinc/24/86/92/132248692.db2.gz BXDQZCAUWFWBRT-GZTJUZNOSA-N -1 1 436.420 3.615 50 10 IHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOCCOc1cccc(C)c1 ZINC000013940683 556337917 /nfs/dbraw/zinc/33/79/17/556337917.db2.gz ALSHWXPRWDAZEU-ZHZULCJRSA-N -1 1 445.562 3.967 50 10 IHCAMM O=C([O-])c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@@H]3C=CC[C@H]32)c1 ZINC000014944234 556459546 /nfs/dbraw/zinc/45/95/46/556459546.db2.gz GQICLGHDBAZQOY-OPYAIIAOSA-N -1 1 448.504 3.802 50 10 IHCAMM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000018045308 557234569 /nfs/dbraw/zinc/23/45/69/557234569.db2.gz TWGRPKZELCYRLM-XJUOHMSHSA-N -1 1 430.460 3.760 50 10 IHCAMM CCSc1nc(=O)c(-c2ccccc2NC=C2C(C)=NN(c3ccccc3)C2=O)n[n-]1 ZINC000100507309 557263019 /nfs/dbraw/zinc/26/30/19/557263019.db2.gz XIOTVQHADGDTLL-LGMDPLHJSA-N -1 1 432.509 3.662 50 10 IHCAMM CCSc1nc(=O)c(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)n[n-]1 ZINC000100507309 557263024 /nfs/dbraw/zinc/26/30/24/557263024.db2.gz XIOTVQHADGDTLL-LGMDPLHJSA-N -1 1 432.509 3.662 50 10 IHCAMM O=C1[N-]C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1 ZINC000001185506 568736158 /nfs/dbraw/zinc/73/61/58/568736158.db2.gz VXGLHIBDFVTZKN-UHFFFAOYSA-N -1 1 446.213 3.526 50 10 IHCAMM O=C1[N-]C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1 ZINC000001185506 568736159 /nfs/dbraw/zinc/73/61/59/568736159.db2.gz VXGLHIBDFVTZKN-UHFFFAOYSA-N -1 1 446.213 3.526 50 10 IHCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000008764275 569474646 /nfs/dbraw/zinc/47/46/46/569474646.db2.gz WQRCTLNBZVILLT-UHFFFAOYSA-N -1 1 426.856 3.549 50 10 biogenic IHCAMM COc1ccc(N2CCN(C(=O)Cn3c(=S)[n-]nc3-c3ccc(Cl)cc3)CC2)cc1 ZINC000012606956 524414199 /nfs/dbraw/zinc/41/41/99/524414199.db2.gz FQWWNJPIGBFYGI-UHFFFAOYSA-N -1 1 443.960 3.618 50 10 IHCAMM Cc1ccc(C(C)(C)C)c(OC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)c1 ZINC000021885461 526243473 /nfs/dbraw/zinc/24/34/73/526243473.db2.gz FHZIRGKYDWFHJN-UHFFFAOYSA-N -1 1 438.509 3.981 50 10 IHCAMM O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(=O)[n-]c(SCc3ccc(Cl)cc3)nc2N1 ZINC000021784077 527023295 /nfs/dbraw/zinc/02/32/95/527023295.db2.gz VXPDXWUJFDPEJL-ZDUSSCGKSA-N -1 1 429.885 3.601 50 10 IHCAMM O=c1[n-]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(OCc2ccccc2)cc1 ZINC000012370056 527447331 /nfs/dbraw/zinc/44/73/31/527447331.db2.gz OWFFATZZLMFXGR-UHFFFAOYSA-N -1 1 427.467 3.656 50 10 IHCAMM CCc1cc(C)cc(OCCn2cc(C=C3C(=O)[N-]C(=S)NC3=O)c3ccccc32)c1 ZINC000000666067 555528645 /nfs/dbraw/zinc/52/86/45/555528645.db2.gz PPNHDQKIMIQRRD-UHFFFAOYSA-N -1 1 433.533 3.505 50 10 IHCAMM O=C1C[C@H](c2ccsc2)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1 ZINC000096222115 569387081 /nfs/dbraw/zinc/38/70/81/569387081.db2.gz BYAYTWXBBMMPSX-LLVKDONJSA-N -1 1 438.413 3.785 50 10 biogenic IHCAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNN1CCCC[C@@H]1c1cccnc1 ZINC000008974883 569492950 /nfs/dbraw/zinc/49/29/50/569492950.db2.gz BPYSPHOCVLMALG-XWMMGPHDSA-N -1 1 439.585 3.971 50 10 IHCAMM COc1cccc(-c2nnc(SCC(=O)c3ccc([O-])c(O)c3)n2Cc2ccco2)c1 ZINC000001274827 555688742 /nfs/dbraw/zinc/68/87/42/555688742.db2.gz CJIBZAGHUXFOQK-UHFFFAOYSA-N -1 1 437.477 3.981 50 10 IHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCc1ccccn1 ZINC000006181212 556079471 /nfs/dbraw/zinc/07/94/71/556079471.db2.gz WTFRPQCJLMLGGW-RIYZIHGNSA-N -1 1 437.340 3.921 50 10 IHCAMM COc1ccc(Oc2coc3c(ccc([O-])c3C[N@H+]3CCC[C@H](C(=O)[O-])C3)c2=O)cc1 ZINC000094993346 569355940 /nfs/dbraw/zinc/35/59/40/569355940.db2.gz SXFAOFKDYGFXKP-AWEZNQCLSA-N -1 1 425.437 3.596 50 10 IHCAMM CCCc1cc(=O)[n-]c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)n1 ZINC000002634913 569412941 /nfs/dbraw/zinc/41/29/41/569412941.db2.gz OMAGGOLISXOTBX-UHFFFAOYSA-N -1 1 439.537 3.876 50 10 IHCAMM CN1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)[N-]C1=S ZINC000000658519 555526060 /nfs/dbraw/zinc/52/60/60/555526060.db2.gz QFOSNJZLETWKAF-YRNVUSSQSA-N -1 1 436.243 3.714 50 10 IHCAMM C[C@H](Oc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1)C(=O)[O-] ZINC000015821808 556554039 /nfs/dbraw/zinc/55/40/39/556554039.db2.gz MEVWASZAEAZSCU-UJFYRASASA-N -1 1 430.869 3.864 50 10 IHCAMM COCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[N-]C1=S ZINC000098086697 557122294 /nfs/dbraw/zinc/12/22/94/557122294.db2.gz LRASNYRICOGLGK-FMIVXFBMSA-N -1 1 425.293 3.527 50 10 IHCAMM CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc([N+](=O)[O-])c1O ZINC000032099503 568780662 /nfs/dbraw/zinc/78/06/62/568780662.db2.gz OBQYLWVCTQOYAP-MLPAPPSSSA-N -1 1 445.815 3.857 50 10 IHCAMM COC(=O)C[C@@H]1c2cccnc2Oc2cc(=O)c3c([O-])c(-c4ccc(O)c(O)c4)coc-3c21 ZINC000096115675 569383333 /nfs/dbraw/zinc/38/33/33/569383333.db2.gz KOVAYCPGHJYPEG-CYBMUJFWSA-N -1 1 447.399 3.773 50 10 biogenic IHCAMM Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=C1C(=O)[N-]N(c2ccc(Cl)cc2)C1=O ZINC000028632270 569415843 /nfs/dbraw/zinc/41/58/43/569415843.db2.gz JNYGQUFAAFOPBY-LICLKQGHSA-N -1 1 429.263 3.655 50 10 IHCAMM O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)c1ccc([O-])c(O)c1 ZINC000002909034 569424673 /nfs/dbraw/zinc/42/46/73/569424673.db2.gz MOMHPOFSVRZZDY-UHFFFAOYSA-N -1 1 428.466 3.973 50 10 IHCAMM CC(C)(C)c1ccc(OCCn2cc(C=C3C(=O)[N-]C(=S)NC3=O)c3ccccc32)cc1 ZINC000000666046 555528622 /nfs/dbraw/zinc/52/86/22/555528622.db2.gz XHTWHHMERGGPPN-UHFFFAOYSA-N -1 1 447.560 3.932 50 10 IHCAMM Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=N/c3ccc(N)c(C(=O)[O-])c3)cc2)n1 ZINC000004528854 555999534 /nfs/dbraw/zinc/99/95/34/555999534.db2.gz AOQOBVSQDBQULZ-WCWDXBQESA-N -1 1 426.458 3.590 50 10 IHCAMM CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc1 ZINC000017836098 557125319 /nfs/dbraw/zinc/12/53/19/557125319.db2.gz ALIZLAJBCPUITL-XSFVSMFZSA-N -1 1 430.505 3.575 50 10 IHCAMM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OCC)c(O)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000015822822 557467571 /nfs/dbraw/zinc/46/75/71/557467571.db2.gz YVILGMXFOTWHFY-OQLLNIDSSA-N -1 1 441.396 3.605 50 10 IHCAMM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000226919388 557811095 /nfs/dbraw/zinc/81/10/95/557811095.db2.gz TWGRPKZELCYRLM-QZNHQXDQSA-N -1 1 430.460 3.760 50 10 IHCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000001170554 562920809 /nfs/dbraw/zinc/92/08/09/562920809.db2.gz MRVQXJZQWXXUFW-UHFFFAOYSA-N -1 1 444.512 3.759 50 10 IHCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCC ZINC000001195701 568736815 /nfs/dbraw/zinc/73/68/15/568736815.db2.gz KKHRCSNVULYDOO-XFFZJAGNSA-N -1 1 435.308 3.577 50 10 IHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000008916194 569485754 /nfs/dbraw/zinc/48/57/54/569485754.db2.gz MWGYMDBZYGDIQD-ZHZULCJRSA-N -1 1 445.562 3.967 50 10 IHCAMM CC[C@@H](C)Oc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC ZINC000035419846 522255988 /nfs/dbraw/zinc/25/59/88/522255988.db2.gz XSPUVXGTGJLCHQ-NJQKBMNKSA-N -1 1 427.320 3.732 50 10 IHCAMM Cc1ccc(COc2ccc(C=C3C(=O)[N-]C(=S)N(C)C3=O)cc2Br)cc1 ZINC000009299727 556275903 /nfs/dbraw/zinc/27/59/03/556275903.db2.gz KIFVNAKTHZZTMB-OQLLNIDSSA-N -1 1 445.338 3.593 50 10 IHCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000015746267 556548176 /nfs/dbraw/zinc/54/81/76/556548176.db2.gz BNSLAMFURPARJD-BOPFTXTBSA-N -1 1 435.548 3.650 50 10 IHCAMM COc1ccc(-n2c(=O)c3sccc3nc2SCC(=O)c2ccc([O-])c(O)c2)cc1 ZINC000002909293 569424739 /nfs/dbraw/zinc/42/47/39/569424739.db2.gz GLNZGTSMPQGYAX-UHFFFAOYSA-N -1 1 440.502 3.842 50 10 IHCAMM O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(F)c4)C3=O)o2)cc1 ZINC000002381952 132253504 /nfs/dbraw/zinc/25/35/04/132253504.db2.gz FLDAFNMZWFCFFP-GZTJUZNOSA-N -1 1 436.420 3.615 50 10 IHCAMM Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)NC2=S)c(C)c1 ZINC000008451838 132282388 /nfs/dbraw/zinc/28/23/88/132282388.db2.gz WHHMVTQEKOVZHO-CPNJWEJPSA-N -1 1 445.500 3.624 50 10 IHCAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=Cc1cc2c3c(c1)CCCN3CCC2 ZINC000013550938 132349680 /nfs/dbraw/zinc/34/96/80/132349680.db2.gz LTVOZZCFVRNTEM-PGMHBOJBSA-N -1 1 435.593 3.903 50 10 IHCAMM C[C@@H](Oc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1)C(=O)[O-] ZINC000015821805 556553930 /nfs/dbraw/zinc/55/39/30/556553930.db2.gz MEVWASZAEAZSCU-LKBVRNOZSA-N -1 1 430.869 3.864 50 10 IHCAMM CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000100497939 557262302 /nfs/dbraw/zinc/26/23/02/557262302.db2.gz FPDSCGVJPYCFHD-QGOAFFKASA-N -1 1 439.522 3.662 50 10 IHCAMM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 ZINC000095470934 569371907 /nfs/dbraw/zinc/37/19/07/569371907.db2.gz RJHFGANUCJIWPF-ZHZULCJRSA-N -1 1 426.542 3.790 50 10 IHCAMM Cc1ccc(C)c(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)NC2=S)c1 ZINC000009264461 132311724 /nfs/dbraw/zinc/31/17/24/132311724.db2.gz MCCBBOVYEXCBGC-CPNJWEJPSA-N -1 1 445.500 3.624 50 10 IHCAMM O=C1C(=Cc2c([O-])cccc2[N+](=O)[O-])C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 ZINC000095099967 557156143 /nfs/dbraw/zinc/15/61/43/557156143.db2.gz BKDYQILBAMEEQZ-UHFFFAOYSA-N -1 1 429.388 3.884 50 10 IHCAMM CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)cc1 ZINC000101124749 557261179 /nfs/dbraw/zinc/26/11/79/557261179.db2.gz RNYIDLLFYDCWRP-RCCKNPSSSA-N -1 1 426.542 3.744 50 10 IHCAMM O=C([O-])c1cccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@@H]3C=CC[C@@H]32)c1 ZINC000103020369 557416351 /nfs/dbraw/zinc/41/63/51/557416351.db2.gz GQICLGHDBAZQOY-LQWHRVPQSA-N -1 1 448.504 3.802 50 10 IHCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@H](c1cccc(O)c1)CC(=O)O2 ZINC000096115800 569383511 /nfs/dbraw/zinc/38/35/11/569383511.db2.gz VYPGEEBTYHQYIS-AWEZNQCLSA-N -1 1 432.384 3.723 50 10 biogenic IHCAMM O=C1C[C@H](c2ccc(O)c(O)c2)c2c(=O)[n-]c(SCc3ccc(Cl)cc3)nc2N1 ZINC000021784081 527031588 /nfs/dbraw/zinc/03/15/88/527031588.db2.gz VXPDXWUJFDPEJL-CYBMUJFWSA-N -1 1 429.885 3.601 50 10 IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000009907482 556316356 /nfs/dbraw/zinc/31/63/56/556316356.db2.gz VWLLUXFHKPGMIS-OVCLIPMQSA-N -1 1 448.903 3.713 50 10 IHCAMM COc1cccc(CNC(=O)c2cccc([N-]S(=O)(=O)c3cc(C)ccc3C)c2)c1O ZINC000058418108 556786969 /nfs/dbraw/zinc/78/69/69/556786969.db2.gz WWNZAXOYIUIUMR-UHFFFAOYSA-N -1 1 440.521 3.748 50 10 IHCAMM CC(=O)N1CCC(c2[n-][nH]c(=O)c2N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000100238931 557254261 /nfs/dbraw/zinc/25/42/61/557254261.db2.gz ANYDVTCAGFFGTI-GJEZWMCYSA-N -1 1 449.355 3.921 50 10 IHCAMM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1ccc(OCC(=O)[O-])cc1 ZINC000085878375 568838793 /nfs/dbraw/zinc/83/87/93/568838793.db2.gz RSHOAGZPTUZKOB-UHFFFAOYSA-N -1 1 449.419 3.747 50 10 biogenic IHCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 ZINC000001048279 555611746 /nfs/dbraw/zinc/61/17/46/555611746.db2.gz BIBUNOMBPLFYGW-UHFFFAOYSA-N -1 1 434.317 3.899 50 10 IHCAMM O=C([O-])c1cc(-c2ccc(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)o2)ccc1Cl ZINC000002976349 556153600 /nfs/dbraw/zinc/15/36/00/556153600.db2.gz PDOKWUQBHPRJOB-OQLLNIDSSA-N -1 1 440.795 3.553 50 10 IHCAMM CC1=NN(c2ccc(I)cc2)C(=O)C1=CNc1ccc(C(=O)[O-])cc1 ZINC000101122966 557261206 /nfs/dbraw/zinc/26/12/06/557261206.db2.gz HLIIFWLUUZOPLN-MHWRWJLKSA-N -1 1 447.232 3.708 50 10 IHCAMM Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1 ZINC000101122966 557261208 /nfs/dbraw/zinc/26/12/08/557261208.db2.gz HLIIFWLUUZOPLN-MHWRWJLKSA-N -1 1 447.232 3.708 50 10 IHCAMM Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=C1C(=O)[N-]N(c2ccc(Cl)cc2)C1=O ZINC000059475168 569461501 /nfs/dbraw/zinc/46/15/01/569461501.db2.gz JNYGQUFAAFOPBY-YVLHZVERSA-N -1 1 429.263 3.655 50 10 IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1O ZINC000038170617 569462250 /nfs/dbraw/zinc/46/22/50/569462250.db2.gz SGLIJVQQNWTHKU-XFFZJAGNSA-N -1 1 431.788 3.859 50 10 IHCAMM Cc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000009805755 569568832 /nfs/dbraw/zinc/56/88/32/569568832.db2.gz IYDHZHGKPIUUAG-DEDYPNTBSA-N -1 1 435.480 3.587 50 10 IHCAMM O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1ccc([O-])c(O)c1 ZINC000013071971 556453873 /nfs/dbraw/zinc/45/38/73/556453873.db2.gz OSCNHIAEDLGFLF-AWEZNQCLSA-N -1 1 446.912 3.615 50 10 IHCAMM NC(=O)CN(Cc1ccccc1)c1cccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)c1 ZINC000225695267 557765362 /nfs/dbraw/zinc/76/53/62/557765362.db2.gz RUBQKUJZYGBHMA-UHFFFAOYSA-N -1 1 447.919 3.772 50 10 IHCAMM CCCOc1c(Br)cc(Br)cc1/C=C1\C(=O)[N-]C(=S)NC1=O ZINC000027532015 569266444 /nfs/dbraw/zinc/26/64/44/569266444.db2.gz MFHLRRIXCWZCRN-UHFFFAOYSA-N -1 1 448.136 3.755 50 10 IHCAMM CCCOc1c(Br)cc(Br)cc1/C=C1/C(=O)[N-]C(=S)NC1=O ZINC000027532015 569266445 /nfs/dbraw/zinc/26/64/45/569266445.db2.gz MFHLRRIXCWZCRN-UHFFFAOYSA-N -1 1 448.136 3.755 50 10 IHCAMM CCCOc1c(Br)cc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000027532015 569266447 /nfs/dbraw/zinc/26/64/47/569266447.db2.gz MFHLRRIXCWZCRN-UHFFFAOYSA-N -1 1 448.136 3.755 50 10 IHCAMM CCCN1CCN(c2cc(NCCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000004128224 569460179 /nfs/dbraw/zinc/46/01/79/569460179.db2.gz VOFSCYHOLQEQNF-UHFFFAOYSA-N -1 1 448.523 3.848 50 10 IHCAMM CCN(CC)c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c(OCc2ccccc2)c1 ZINC000009234797 569514004 /nfs/dbraw/zinc/51/40/04/569514004.db2.gz MJRIRXUNOLFJDQ-ACCUITESSA-N -1 1 436.468 3.979 50 10 IHCAMM O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1ccc([O-])c(O)c1 ZINC000013071974 556453888 /nfs/dbraw/zinc/45/38/88/556453888.db2.gz OSCNHIAEDLGFLF-CQSZACIVSA-N -1 1 446.912 3.615 50 10 IHCAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000015836545 556555620 /nfs/dbraw/zinc/55/56/20/556555620.db2.gz RNOFNOIDDDANBJ-ZROIWOOFSA-N -1 1 441.939 3.605 50 10 IHCAMM COCCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)[N-]C1=S ZINC000098086700 557122589 /nfs/dbraw/zinc/12/25/89/557122589.db2.gz YAPOVYRCKAMBNP-UKTHLTGXSA-N -1 1 425.293 3.527 50 10 IHCAMM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000017858195 557126620 /nfs/dbraw/zinc/12/66/20/557126620.db2.gz LXPXVPZNTKCSBO-XJUOHMSHSA-N -1 1 430.460 3.760 50 10 IHCAMM COc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)c2ccc([O-])c(O)c2)cc1 ZINC000001105456 568660623 /nfs/dbraw/zinc/66/06/23/568660623.db2.gz LBRUQEPRVQFZOS-UHFFFAOYSA-N -1 1 434.473 3.781 50 10 IHCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000006600514 568935595 /nfs/dbraw/zinc/93/55/95/568935595.db2.gz ANYQMZZRRJCITC-CXUHLZMHSA-N -1 1 430.463 3.702 50 10 IHCAMM O=C([O-])c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)cc4)C3=O)o2)ccc1Cl ZINC000008853421 569479552 /nfs/dbraw/zinc/47/95/52/569479552.db2.gz CQLKMZCZYWHROC-YBEGLDIGSA-N -1 1 426.787 3.899 50 10 IHCAMM CC(=O)N1N=C(c2ccccc2[N-]S(=O)(=O)c2ccccc2)C[C@@H]1c1ccccc1O ZINC000061983844 556763203 /nfs/dbraw/zinc/76/32/03/556763203.db2.gz XEISJILIEWUXSU-JOCHJYFZSA-N -1 1 435.505 3.891 50 10 IHCAMM O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)=C([O-])N1c1ccccc1 ZINC000100972127 557209227 /nfs/dbraw/zinc/20/92/27/557209227.db2.gz GZWFLTWADOSEAQ-RMFUMNGISA-N -1 1 433.514 3.701 50 10 IHCAMM COCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)[N-]C1=S ZINC000006288580 568882144 /nfs/dbraw/zinc/88/21/44/568882144.db2.gz XYUZYLSPCVCCOE-FMIVXFBMSA-N -1 1 425.293 3.527 50 10 IHCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000027528307 569263577 /nfs/dbraw/zinc/26/35/77/569263577.db2.gz PFALGRNUFAUWCG-UHFFFAOYSA-N -1 1 446.912 3.951 50 10 IHCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000027528307 569263578 /nfs/dbraw/zinc/26/35/78/569263578.db2.gz PFALGRNUFAUWCG-UHFFFAOYSA-N -1 1 446.912 3.951 50 10 IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000027528307 569263579 /nfs/dbraw/zinc/26/35/79/569263579.db2.gz PFALGRNUFAUWCG-UHFFFAOYSA-N -1 1 446.912 3.951 50 10 IHCAMM O=C(CSc1nnc(-c2cccc3ccccc32)o1)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000008399975 556165690 /nfs/dbraw/zinc/16/56/90/556165690.db2.gz WACIVOUGBXEMEU-UHFFFAOYSA-N -1 1 443.488 3.849 50 10 IHCAMM COc1ccc(C=CC(=O)Oc2ccc(C=C3SC(=S)[N-]C3=O)cc2OC)cc1 ZINC000013785675 556731737 /nfs/dbraw/zinc/73/17/37/556731737.db2.gz QMCRTGANCFLATF-AWTFBBCTSA-N -1 1 427.503 3.811 50 10 IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc([N+](=O)[O-])c1O ZINC000015822947 557467511 /nfs/dbraw/zinc/46/75/11/557467511.db2.gz WIPCFEVCPANGHO-RIYZIHGNSA-N -1 1 425.397 3.823 50 10 IHCAMM O=C1C[C@@H](c2cccs2)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1 ZINC000096222731 569387238 /nfs/dbraw/zinc/38/72/38/569387238.db2.gz KHWUNENUUPWPCU-JTQLQIEISA-N -1 1 438.413 3.785 50 10 biogenic IHCAMM Cc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)NC2=S)cc1C ZINC000009762862 132328413 /nfs/dbraw/zinc/32/84/13/132328413.db2.gz QYNVLHGCLMSACP-DEDYPNTBSA-N -1 1 445.500 3.624 50 10 IHCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000000693794 555542377 /nfs/dbraw/zinc/54/23/77/555542377.db2.gz TVGXVVBFASNKNW-UHFFFAOYSA-N -1 1 443.731 3.761 50 10 IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccccc1Cl ZINC000009311645 556280016 /nfs/dbraw/zinc/28/00/16/556280016.db2.gz WBPOVCBKHUNFIL-XNTDXEJSSA-N -1 1 430.913 3.574 50 10 IHCAMM Cc1noc(C)c1CN1CCN(Cc2c3c(C(=O)c4ccco4)coc3ccc2[O-])CC1 ZINC000218570911 557208018 /nfs/dbraw/zinc/20/80/18/557208018.db2.gz IFSNSHFQWGMILH-UHFFFAOYSA-N -1 1 435.480 3.885 50 10 IHCAMM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000102729699 557370762 /nfs/dbraw/zinc/37/07/62/557370762.db2.gz TWGRPKZELCYRLM-MQSCRBSSSA-N -1 1 430.460 3.760 50 10 IHCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 ZINC000001406565 568787136 /nfs/dbraw/zinc/78/71/36/568787136.db2.gz INTHAYQKTAXHBW-UHFFFAOYSA-N -1 1 425.268 3.626 50 10 IHCAMM O=C1C[C@@H](c2ccsc2)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1 ZINC000096222113 569387002 /nfs/dbraw/zinc/38/70/02/569387002.db2.gz BYAYTWXBBMMPSX-NSHDSACASA-N -1 1 438.413 3.785 50 10 biogenic IHCAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(SCC(=O)[O-])c(O)c2ccccc12 ZINC000008859957 556228151 /nfs/dbraw/zinc/22/81/51/556228151.db2.gz ABFJZAIMAMBGGU-UHFFFAOYSA-N -1 1 448.478 3.740 50 10 IHCAMM CCOc1cccc(N2C(=O)C(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)C(=O)NC2=S)c1 ZINC000015723238 556983860 /nfs/dbraw/zinc/98/38/60/556983860.db2.gz GKPRHIDGZHMMLN-UIMCMNAESA-N -1 1 448.504 3.639 50 10 IHCAMM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000101047510 557215732 /nfs/dbraw/zinc/21/57/32/557215732.db2.gz TWGRPKZELCYRLM-XPNTWCBSSA-N -1 1 430.460 3.760 50 10 IHCAMM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000038170611 569462294 /nfs/dbraw/zinc/46/22/94/569462294.db2.gz ONGGHPPYMVCSJM-MLPAPPSSSA-N -1 1 431.788 3.859 50 10 IHCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)c(Br)c(Br)c1O ZINC000009310357 569521685 /nfs/dbraw/zinc/52/16/85/569521685.db2.gz NWSVBWMSLGRNNL-QPJJXVBHSA-N -1 1 439.150 3.805 50 10 IHCAMM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)NC2=S)cc1 ZINC000002121632 132248267 /nfs/dbraw/zinc/24/82/67/132248267.db2.gz VTUZNVAOKUUZJB-LDADJPATSA-N -1 1 432.457 3.785 50 10 IHCAMM O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(=O)[n-]c(SCc3ccccc3Cl)nc2N1 ZINC000021784091 527023172 /nfs/dbraw/zinc/02/31/72/527023172.db2.gz RGSMAMVPKGXSOI-LBPRGKRZSA-N -1 1 429.885 3.601 50 10 IHCAMM CCOC(=O)N1CCN([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000020192775 556996536 /nfs/dbraw/zinc/99/65/36/556996536.db2.gz JVDRQVFPTSFIAT-FQEVSTJZSA-N -1 1 426.904 3.852 50 10 IHCAMM CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1Cl ZINC000013009426 568899954 /nfs/dbraw/zinc/89/99/54/568899954.db2.gz CMAXGOXEEDQWID-UHFFFAOYSA-N -1 1 429.734 3.819 50 10 IHCAMM CCOc1cccc(N2C(=O)C(=Cc3c(C)[n-]n(-c4ccccc4)c3=O)C(=O)NC2=S)c1 ZINC000016693221 568938758 /nfs/dbraw/zinc/93/87/58/568938758.db2.gz XZLOXJUCWVOVEJ-UYRXBGFRSA-N -1 1 448.504 3.957 50 10 IHCAMM