smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)c(C=C2SC(=S)[N-]C2=O)c(OC)c1 ZINC000015016516 401815212 /nfs/dbraw/zinc/81/52/12/401815212.db2.gz UZCPUCWXFWKPEH-WDZFZDKYSA-N -1 1 311.384 2.201 50 10 DECAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(O)cc1 ZINC000004884944 181167668 /nfs/dbraw/zinc/16/76/68/181167668.db2.gz CJGZYFQKLRLDLW-UHFFFAOYSA-N -1 1 308.315 2.410 50 10 DECAMM Cc1ccc(N2[N-]C(=O)/C(=C/c3cc(C)ccc3O)C2=O)cc1 ZINC000004724576 181143260 /nfs/dbraw/zinc/14/32/60/181143260.db2.gz OIGCPWTUVANAQF-GDNBJRDFSA-N -1 1 308.337 2.470 50 10 DECAMM CC[C@@H](C)Oc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000006540837 181352928 /nfs/dbraw/zinc/35/29/28/181352928.db2.gz IJPKREMCYLZVEL-QQMDNXKGSA-N -1 1 318.398 2.120 50 10 DECAMM COc1cc([O-])c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 ZINC000003875620 181051530 /nfs/dbraw/zinc/05/15/30/181051530.db2.gz JGUZGNYPMHHYRK-UHFFFAOYSA-N -1 1 316.265 2.291 50 10 aggregator,biogenic,in-vitro DECAMM O=C1[N-]C(=S)S/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000004046452 181067012 /nfs/dbraw/zinc/06/70/12/181067012.db2.gz GSOZCFRSMTYPLM-XFXZXTDPSA-N -1 1 306.412 2.012 50 10 DECAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(C)=O ZINC000015135173 401816624 /nfs/dbraw/zinc/81/66/24/401816624.db2.gz KQKDLRDWGVKCGW-WDZFZDKYSA-N -1 1 309.368 2.109 50 10 DECAMM CC[C@@H](C)Oc1ccccc1C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000006440115 181341423 /nfs/dbraw/zinc/34/14/23/181341423.db2.gz DDHFHVIVKRGHJV-QSARLWQPSA-N -1 1 318.398 2.120 50 10 DECAMM COc1ccc(/C=C2\C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc1 ZINC000002942078 401720071 /nfs/dbraw/zinc/72/00/71/401720071.db2.gz UJYGUMNMACNTTM-LFIBNONCSA-N -1 1 308.337 2.465 50 10 DECAMM O=S(=O)([N-]c1ccc(F)cc1F)c1cccc2nonc21 ZINC000014254700 401810625 /nfs/dbraw/zinc/81/06/25/401810625.db2.gz MBBJVWFGBMCFDX-UHFFFAOYSA-N -1 1 311.269 2.302 50 10 DECAMM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc(O)c(O)c2)N1 ZINC000000095972 401687994 /nfs/dbraw/zinc/68/79/94/401687994.db2.gz LNQLXMJBKUUMHY-CZUORRHYSA-N -1 1 324.336 2.267 50 10 biogenic DECAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccccc1-c1ccccc1 ZINC000006494001 181345853 /nfs/dbraw/zinc/34/58/53/181345853.db2.gz ODCXLKCPJNURFJ-UHFFFAOYSA-N -1 1 323.377 2.180 50 10 DECAMM CCN(C)c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1 ZINC000005092196 181203271 /nfs/dbraw/zinc/20/32/71/181203271.db2.gz DPLAIBDFXQEGSG-RMKNXTFCSA-N -1 1 316.317 2.010 50 10 DECAMM COc1ccc(/C=C2/C(=O)[N-]N(c3cccc(C)c3)C2=O)cc1 ZINC000016184139 182036013 /nfs/dbraw/zinc/03/60/13/182036013.db2.gz LLAOIPTVWOEHLU-WJDWOHSUSA-N -1 1 308.337 2.465 50 10 DECAMM CC[C@@H](C)N1C(=O)C(=CNc2ccccc2F)C(=O)[N-]C1=S ZINC000005817722 401730593 /nfs/dbraw/zinc/73/05/93/401730593.db2.gz KRWACLATOVIIHW-NCXKZPMSSA-N -1 1 321.377 2.163 50 10 DECAMM CCCCN(CC(N)=O)Cc1cc(Cl)cc(C(C)=O)c1[O-] ZINC000050145706 402025799 /nfs/dbraw/zinc/02/57/99/402025799.db2.gz OZEAFOCDQSQNIK-UHFFFAOYSA-N -1 1 312.797 2.336 50 10 DECAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=Cc1ccc[nH]1 ZINC000001813892 284855636 /nfs/dbraw/zinc/85/56/36/284855636.db2.gz NMYDDDULJJBWCV-XFXZXTDPSA-N -1 1 303.387 2.385 50 10 DECAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(OC)c1OC ZINC000012339010 401783640 /nfs/dbraw/zinc/78/36/40/401783640.db2.gz DIAAFVBEJDBJAC-POHAHGRESA-N -1 1 311.384 2.201 50 10 DECAMM O=C(CN1CCN(c2ccccc2)CC1)c1ccc([O-])c(O)c1 ZINC000071328740 402272678 /nfs/dbraw/zinc/27/26/78/402272678.db2.gz SUAZIJJQVNCDHZ-UHFFFAOYSA-N -1 1 312.369 2.103 50 10 DECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000009334735 401761748 /nfs/dbraw/zinc/76/17/48/401761748.db2.gz XIMAWNGTXNERJS-UHFFFAOYSA-N -1 1 316.313 2.000 50 10 DECAMM Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000004036427 181066060 /nfs/dbraw/zinc/06/60/60/181066060.db2.gz RRWYXVVIKNMSAE-UHFFFAOYSA-N -1 1 308.315 2.410 50 10 DECAMM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(O)c(O)c2)N1 ZINC000000095976 401688047 /nfs/dbraw/zinc/68/80/47/401688047.db2.gz LNQLXMJBKUUMHY-CJNGLKHVSA-N -1 1 324.336 2.267 50 10 biogenic DECAMM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(O)c(O)c2)N1 ZINC000000095979 280071139 /nfs/dbraw/zinc/07/11/39/280071139.db2.gz LNQLXMJBKUUMHY-BBRMVZONSA-N -1 1 324.336 2.267 50 10 biogenic DECAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cc1[N+](=O)[O-] ZINC000005342776 181231879 /nfs/dbraw/zinc/23/18/79/181231879.db2.gz VHXNJKCCJUHBCW-UHFFFAOYSA-N -1 1 308.315 2.410 50 10 DECAMM Cc1ccc(Cl)c2c1NC(=O)C2=C1SC(=S)[N-]C1=O ZINC000100110362 280841927 /nfs/dbraw/zinc/84/19/27/280841927.db2.gz CFRPOJDSNPNIGN-CLFYSBASSA-N -1 1 310.787 2.460 50 10 DECAMM CCN(C(C)=O)c1nc(C=C2SC(=S)[N-]C2=O)cs1 ZINC000009747510 683841445 /nfs/dbraw/zinc/84/14/45/683841445.db2.gz CJABSYXYWWRXLZ-YWEYNIOJSA-N -1 1 313.429 2.005 50 10 DECAMM COc1cccc(/C=C2/C(=O)[N-]N(c3ccc(C)cc3)C2=O)c1 ZINC000015188225 401816562 /nfs/dbraw/zinc/81/65/62/401816562.db2.gz SGPYPXKSPMCUET-WJDWOHSUSA-N -1 1 308.337 2.465 50 10 DECAMM Cc1cc(N2CCOCC2)ccc1C=C1SC(=S)[N-]C1=O ZINC000001132345 401704599 /nfs/dbraw/zinc/70/45/99/401704599.db2.gz SQCVAJVIILYOAM-UKTHLTGXSA-N -1 1 320.439 2.320 50 10 DECAMM CN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)C(=O)[N-]C1=S ZINC000005879173 277005386 /nfs/dbraw/zinc/00/53/86/277005386.db2.gz VKXQYRWTQGNRPN-XBXARRHUSA-N -1 1 315.181 2.250 50 10 DECAMM CCN1C(=O)/C(=C/c2cc(C)n(C3CC3)c2C)C(=O)[N-]C1=S ZINC000000555541 401700973 /nfs/dbraw/zinc/70/09/73/401700973.db2.gz VZNMMPBFRBGRTJ-MDWZMJQESA-N -1 1 317.414 2.086 50 10 DECAMM Cc1cc(=O)oc2c1ccc([O-])c2CN1C[C@@H](C)O[C@H](C)C1 ZINC000019566613 301068439 /nfs/dbraw/zinc/06/84/39/301068439.db2.gz WBYAFENTWYUJID-VXGBXAGGSA-N -1 1 303.358 2.416 50 10 biogenic DECAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NCCC(C)C ZINC000004089781 181071897 /nfs/dbraw/zinc/07/18/97/181071897.db2.gz XOJWWMKOYKYTKU-UHFFFAOYSA-N -1 1 319.357 2.217 50 10 biogenic DECAMM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1 ZINC000017729070 182085365 /nfs/dbraw/zinc/08/53/65/182085365.db2.gz UWGKOXLKMHPSTG-UHFFFAOYSA-N -1 1 303.387 2.287 50 10 DECAMM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1 ZINC000017729070 182085368 /nfs/dbraw/zinc/08/53/68/182085368.db2.gz UWGKOXLKMHPSTG-UHFFFAOYSA-N -1 1 303.387 2.287 50 10 DECAMM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000017729070 182085369 /nfs/dbraw/zinc/08/53/69/182085369.db2.gz UWGKOXLKMHPSTG-UHFFFAOYSA-N -1 1 303.387 2.287 50 10 DECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccccc2F)o1 ZINC000000082365 401687825 /nfs/dbraw/zinc/68/78/25/401687825.db2.gz KNNSZJMQBNVGHU-UHFFFAOYSA-N -1 1 316.313 2.000 50 10 DECAMM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(O)cc3)C2=O)cc1C ZINC000004997334 280884481 /nfs/dbraw/zinc/88/44/81/280884481.db2.gz TYKCJFNBZINZHH-YBEGLDIGSA-N -1 1 308.337 2.470 50 10 DECAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)CCCO2 ZINC000095471139 185372671 /nfs/dbraw/zinc/37/26/71/185372671.db2.gz BGBRYPCPBMJADT-FOWTUZBSSA-N -1 1 320.348 2.473 50 10 DECAMM CC(C)n1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21 ZINC000000566642 401701122 /nfs/dbraw/zinc/70/11/22/401701122.db2.gz NGZKAGREPFJFHC-UHFFFAOYSA-N -1 1 313.382 2.137 50 10 DECAMM Cc1c2c(ccc1Cl)C(=C1SC(=S)[N-]C1=O)C(=O)N2 ZINC000012372440 280259914 /nfs/dbraw/zinc/25/99/14/280259914.db2.gz JDKYCBGMRJNHBE-VQHVLOKHSA-N -1 1 310.787 2.460 50 10 DECAMM CCC(=O)OCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000004984637 181184334 /nfs/dbraw/zinc/18/43/34/181184334.db2.gz UDMYXWOOPURAMK-XFFZJAGNSA-N -1 1 323.395 2.465 50 10 DECAMM O=S(=O)([N-]c1ccc2c(c1)OCO2)c1ccc(F)c(F)c1 ZINC000003268487 401723400 /nfs/dbraw/zinc/72/34/00/401723400.db2.gz HQHXRMJIXIKUNY-UHFFFAOYSA-N -1 1 313.281 2.494 50 10 DECAMM CC[C@@H](C)N1C(=O)C(=CNc2ccc(F)cc2)C(=O)[N-]C1=S ZINC000009288216 401761117 /nfs/dbraw/zinc/76/11/17/401761117.db2.gz SIHMCNQLGUFWBM-ZPBHHCQCSA-N -1 1 321.377 2.163 50 10 DECAMM Cc1cc(CN(C)Cc2cc(=O)oc3cc([O-])c(O)cc23)no1 ZINC000097049058 402103046 /nfs/dbraw/zinc/10/30/46/402103046.db2.gz KEOAKGMRPFRIPP-UHFFFAOYSA-N -1 1 316.313 2.133 50 10 DECAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(Br)s1 ZINC000017029253 280281590 /nfs/dbraw/zinc/28/15/90/280281590.db2.gz FOPCKFPCCBEILD-UHFFFAOYSA-N -1 1 317.189 2.265 50 10 DECAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(Br)s1 ZINC000017029253 280281591 /nfs/dbraw/zinc/28/15/91/280281591.db2.gz FOPCKFPCCBEILD-UHFFFAOYSA-N -1 1 317.189 2.265 50 10 DECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Br)s1 ZINC000017029253 280281592 /nfs/dbraw/zinc/28/15/92/280281592.db2.gz FOPCKFPCCBEILD-UHFFFAOYSA-N -1 1 317.189 2.265 50 10 DECAMM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc(O)c(O)c2)N1 ZINC000000095975 401687985 /nfs/dbraw/zinc/68/79/85/401687985.db2.gz LNQLXMJBKUUMHY-XJKSGUPXSA-N -1 1 324.336 2.267 50 10 biogenic DECAMM CCOC(=O)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1O ZINC000000365527 401695406 /nfs/dbraw/zinc/69/54/06/401695406.db2.gz SVKRYDPEFIPNRA-UHFFFAOYSA-N -1 1 321.354 2.370 50 10 DECAMM COc1ccc2c3ccc(OCc4nn[n-]n4)cc3oc(=O)c2c1 ZINC000002226999 401712818 /nfs/dbraw/zinc/71/28/18/401712818.db2.gz LWAXEGXUBXVIMJ-UHFFFAOYSA-N -1 1 324.296 2.047 50 10 DECAMM O=C(CSc1nnc2n1CCCCC2)c1ccc([O-])c(O)c1 ZINC000006097601 181312824 /nfs/dbraw/zinc/31/28/24/181312824.db2.gz FEMRLPPWWFKNAG-UHFFFAOYSA-N -1 1 319.386 2.391 50 10 DECAMM O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000000344705 401695052 /nfs/dbraw/zinc/69/50/52/401695052.db2.gz NNGHWPIQPQHOKQ-UHFFFAOYSA-N -1 1 324.296 2.075 50 10 DECAMM CSCc1nnc(SCC(=O)c2ccc([O-])c(O)c2)o1 ZINC000058315120 184104719 /nfs/dbraw/zinc/10/47/19/184104719.db2.gz PKVDWUPFLWCOGC-UHFFFAOYSA-N -1 1 312.372 2.319 50 10 DECAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(C)=O ZINC000013602041 401801693 /nfs/dbraw/zinc/80/16/93/401801693.db2.gz DYXYSZITKNGJOS-GHXNOFRVSA-N -1 1 323.395 2.499 50 10 DECAMM CN1C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)[N-]C1=S ZINC000000521334 401700278 /nfs/dbraw/zinc/70/02/78/401700278.db2.gz RJRRUVWMLXWMJO-PKNBQFBNSA-N -1 1 319.386 2.367 50 10 DECAMM COc1cc(OC)c(OC)cc1C=C1SC(=S)[N-]C1=O ZINC000012882334 401793348 /nfs/dbraw/zinc/79/33/48/401793348.db2.gz GJAYKCMAXFREKQ-WZUFQYTHSA-N -1 1 311.384 2.201 50 10 DECAMM CC[C@@H](C)Oc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000002815113 401718906 /nfs/dbraw/zinc/71/89/06/401718906.db2.gz VNFFBZZAJIJFMG-MRVPVSSYSA-N -1 1 322.748 2.267 50 10 DECAMM CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000002815113 401718909 /nfs/dbraw/zinc/71/89/09/401718909.db2.gz VNFFBZZAJIJFMG-MRVPVSSYSA-N -1 1 322.748 2.267 50 10 DECAMM Cc1cc(N2CCOCC2)ccc1C=C1SC(=O)[N-]C1=O ZINC000001135487 401704741 /nfs/dbraw/zinc/70/47/41/401704741.db2.gz MRKDEQDHPMKWGK-UKTHLTGXSA-N -1 1 304.371 2.156 50 10 DECAMM O=C1[N-]C(=S)N(Cc2ccco2)C(=O)C1=Cc1cccs1 ZINC000004919143 181172779 /nfs/dbraw/zinc/17/27/79/181172779.db2.gz WSGOCFLUKRWZNV-XFFZJAGNSA-N -1 1 318.379 2.168 50 10 DECAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)NC1CCCC1 ZINC000005346016 181232610 /nfs/dbraw/zinc/23/26/10/181232610.db2.gz JQKCTLJAGGADAH-UHFFFAOYSA-N -1 1 317.341 2.114 50 10 DECAMM C[C@H]1CN(Cc2cc([N+](=O)[O-])c3cccnc3c2[O-])C[C@H](C)O1 ZINC000000091322 290862165 /nfs/dbraw/zinc/86/21/65/290862165.db2.gz JGKIBDZJQKSCDZ-QWRGUYRKSA-N -1 1 317.345 2.458 50 10 DECAMM CCc1ccc(N2[N-]C(=O)/C(=C\c3ccc(O)cc3)C2=O)cc1 ZINC000206330567 539723819 /nfs/dbraw/zinc/72/38/19/539723819.db2.gz JHODQYPEIJUZJH-LFIBNONCSA-N -1 1 308.337 2.416 50 10 DECAMM COc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cc1[N+](=O)[O-] ZINC000005234124 181218861 /nfs/dbraw/zinc/21/88/61/181218861.db2.gz USYTZGUOJWYUGN-UHFFFAOYSA-N -1 1 324.314 2.110 50 10 DECAMM CC[C@H](C)N1C(=O)C(=CNc2ccc(F)cc2)C(=O)[N-]C1=S ZINC000009288224 401761056 /nfs/dbraw/zinc/76/10/56/401761056.db2.gz SIHMCNQLGUFWBM-RILYUOAZSA-N -1 1 321.377 2.163 50 10 DECAMM CC[C@H](C)Oc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000000460426 401698704 /nfs/dbraw/zinc/69/87/04/401698704.db2.gz VNFFBZZAJIJFMG-QMMMGPOBSA-N -1 1 322.748 2.267 50 10 DECAMM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000000460426 401698706 /nfs/dbraw/zinc/69/87/06/401698706.db2.gz VNFFBZZAJIJFMG-QMMMGPOBSA-N -1 1 322.748 2.267 50 10 DECAMM CC(C)(C)N1C(=O)NC(=O)C(=Cc2ccc(C(=O)[O-])cc2)C1=O ZINC000009041896 278340339 /nfs/dbraw/zinc/34/03/39/278340339.db2.gz GLDAPOWTYAVXFV-DHZHZOJOSA-N -1 1 316.313 2.485 50 10 DECAMM Cc1ccc(F)c([N-]S(=O)(=O)c2cccc3nonc32)c1 ZINC000013948423 401805261 /nfs/dbraw/zinc/80/52/61/401805261.db2.gz NJZNLWVWLWZXHF-UHFFFAOYSA-N -1 1 307.306 2.471 50 10 DECAMM CC[C@@H](C)N1C(=O)C(=CNNc2ccccc2)C(=O)[N-]C1=S ZINC000017207135 182080212 /nfs/dbraw/zinc/08/02/12/182080212.db2.gz QPQYPPBJTAAHTE-QSARLWQPSA-N -1 1 318.402 2.369 50 10 DECAMM O=C1[N-]C(=S)S/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000005394812 401729448 /nfs/dbraw/zinc/72/94/48/401729448.db2.gz GSOZCFRSMTYPLM-FMIVXFBMSA-N -1 1 306.412 2.012 50 10 DECAMM CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000013550915 401800822 /nfs/dbraw/zinc/80/08/22/401800822.db2.gz RZLJWBWOUSOSJL-VBKFSLOCSA-N -1 1 307.353 2.214 50 10 DECAMM COc1cccc(/C=C2/C(=O)[N-]N(c3cccc(C)c3)C2=O)c1 ZINC000016225367 182037927 /nfs/dbraw/zinc/03/79/27/182037927.db2.gz QKDXFGUNFUIKDT-WJDWOHSUSA-N -1 1 308.337 2.465 50 10 DECAMM Cc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCN(C)CC1 ZINC000019789533 182149376 /nfs/dbraw/zinc/14/93/76/182149376.db2.gz MRRIFYRIMPPXSU-UHFFFAOYSA-N -1 1 322.792 2.208 50 10 aggregator DECAMM CN(CCCNC(=O)c1c(F)ccc(O)c1[O-])c1ccccc1 ZINC000225615111 186283693 /nfs/dbraw/zinc/28/36/93/186283693.db2.gz LUXGHJBNUUFHFN-UHFFFAOYSA-N -1 1 318.348 2.493 50 10 DECAMM CCN1C(=O)C(=CNc2ccc(C)c(Cl)c2)C(=O)[N-]C1=S ZINC000006493572 181346055 /nfs/dbraw/zinc/34/60/55/181346055.db2.gz GWHLTMNXEBTQQM-YFHOEESVSA-N -1 1 323.805 2.207 50 10 DECAMM C[C@@H]1CN(Cc2cc([N+](=O)[O-])c3cccnc3c2[O-])C[C@H](C)O1 ZINC000000091301 288211332 /nfs/dbraw/zinc/21/13/32/288211332.db2.gz JGKIBDZJQKSCDZ-PHIMTYICSA-N -1 1 317.345 2.458 50 10 DECAMM Cc1ccc(Cl)c2c1NC(=O)C2=C1SC(=S)[N-]C1=O ZINC000019758461 280841668 /nfs/dbraw/zinc/84/16/68/280841668.db2.gz CFRPOJDSNPNIGN-VQHVLOKHSA-N -1 1 310.787 2.460 50 10 DECAMM Cc1cc(O)ccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004036425 181065877 /nfs/dbraw/zinc/06/58/77/181065877.db2.gz RHJZHPNLPOHLFP-UHFFFAOYSA-N -1 1 308.315 2.410 50 10 DECAMM O=c1[n-]c2c(nc1-c1ccccc1)C(=O)c1ccccc1C2=O ZINC000000517560 285197444 /nfs/dbraw/zinc/19/74/44/285197444.db2.gz JGIYRACXBRPHAP-UHFFFAOYSA-N -1 1 302.289 2.212 50 10 biogenic DECAMM Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000028580305 401852695 /nfs/dbraw/zinc/85/26/95/401852695.db2.gz MXDBRPYOEXXQET-UHFFFAOYSA-N -1 1 320.326 2.348 50 10 DECAMM CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])s2)C(=O)[N-]C1=S ZINC000004371417 181103412 /nfs/dbraw/zinc/10/34/12/181103412.db2.gz FVQLBIHAFGXEJD-FNORWQNLSA-N -1 1 311.344 2.143 50 10 DECAMM CC[C@H](C)Oc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000006541850 181352722 /nfs/dbraw/zinc/35/27/22/181352722.db2.gz IJPKREMCYLZVEL-YWEFTTLKSA-N -1 1 318.398 2.120 50 10 DECAMM CCC(=O)Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000001132652 401704589 /nfs/dbraw/zinc/70/45/89/401704589.db2.gz BHBSMLGOQSIPRC-YRNVUSSQSA-N -1 1 323.395 2.499 50 10 DECAMM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)o1 ZINC000001275909 401705373 /nfs/dbraw/zinc/70/53/73/401705373.db2.gz SCBRRCUPHCIRBK-CSKARUKUSA-N -1 1 307.375 2.223 50 10 DECAMM CC(=O)Oc1ccc(-n2c([O-])cc(=O)n2-c2ccccc2)cc1 ZINC000101360045 402144728 /nfs/dbraw/zinc/14/47/28/402144728.db2.gz PQBXRMFIUIHUPG-UHFFFAOYSA-N -1 1 310.309 2.297 50 10 DECAMM Cc1cc(=O)[n-]c(NNC(=S)Nc2cccc(C)c2C)n1 ZINC000018157143 182095233 /nfs/dbraw/zinc/09/52/33/182095233.db2.gz IZTPKSQDSVJENG-UHFFFAOYSA-N -1 1 303.391 2.009 50 10 DECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2cccc(F)c2)o1 ZINC000000573103 401701646 /nfs/dbraw/zinc/70/16/46/401701646.db2.gz ZCSJLKFMQKRMDB-UHFFFAOYSA-N -1 1 316.313 2.000 50 10 DECAMM O=C([N-]N1C(=O)CSC1=S)c1ccc(Cl)cc1Cl ZINC000001452229 401707898 /nfs/dbraw/zinc/70/78/98/401707898.db2.gz OSCMAJDKIUTKML-UHFFFAOYSA-N -1 1 321.210 2.499 50 10 DECAMM O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1[O-] ZINC000145492278 186037401 /nfs/dbraw/zinc/03/74/01/186037401.db2.gz SKCADXVKQRCWTR-GHXNOFRVSA-N -1 1 307.350 2.102 50 10 in-vitro DECAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N)cc1 ZINC000003885493 181052460 /nfs/dbraw/zinc/05/24/60/181052460.db2.gz POKPHEDBFKATIT-UHFFFAOYSA-N -1 1 307.331 2.286 50 10 DECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccccc2)s1 ZINC000013678249 401802657 /nfs/dbraw/zinc/80/26/57/401802657.db2.gz GXFALXCCPVRBRJ-UHFFFAOYSA-N -1 1 314.391 2.329 50 10 DECAMM CC(C)C(=O)N[C@@H]1CCCN(Cc2cc([N+](=O)[O-])ccc2[O-])C1 ZINC000069703761 402239691 /nfs/dbraw/zinc/23/96/91/402239691.db2.gz XSUVCMOFBZRWGE-CYBMUJFWSA-N -1 1 321.377 2.037 50 10 DECAMM CN(C)c1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000000344611 276881452 /nfs/dbraw/zinc/88/14/52/276881452.db2.gz RZLJWBWOUSOSJL-FOWTUZBSSA-N -1 1 307.353 2.214 50 10 DECAMM CN(C)c1ccc(C=C2SC(=S)[N-]C2=O)cc1[N+](=O)[O-] ZINC000005016121 282280764 /nfs/dbraw/zinc/28/07/64/282280764.db2.gz VQIZRMYNDORVSG-POHAHGRESA-N -1 1 309.372 2.150 50 10 DECAMM CCN1C(=O)C(=Cc2cn(C)c3ccccc23)C(=O)[N-]C1=S ZINC000006783658 181387588 /nfs/dbraw/zinc/38/75/88/181387588.db2.gz DWXXDNVPBWCBRD-WQLSENKSSA-N -1 1 313.382 2.236 50 10 DECAMM CC(C)C(=O)N[C@H]1CCCN(Cc2cc([N+](=O)[O-])ccc2[O-])C1 ZINC000069703764 402239678 /nfs/dbraw/zinc/23/96/78/402239678.db2.gz XSUVCMOFBZRWGE-ZDUSSCGKSA-N -1 1 321.377 2.037 50 10 DECAMM O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1ccc([N+](=O)[O-])cc1 ZINC000013955069 401805612 /nfs/dbraw/zinc/80/56/12/401805612.db2.gz MWNACDYXGZOUAX-UHFFFAOYSA-N -1 1 324.296 2.075 50 10 DECAMM Cc1c2c(ccc1Cl)C(=C1SC(=S)[N-]C1=O)C(=O)N2 ZINC000100110381 280259899 /nfs/dbraw/zinc/25/98/99/280259899.db2.gz JDKYCBGMRJNHBE-CLFYSBASSA-N -1 1 310.787 2.460 50 10 DECAMM CC[C@H](C)Oc1ccccc1C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000006440728 181341638 /nfs/dbraw/zinc/34/16/38/181341638.db2.gz DDHFHVIVKRGHJV-LZAIMSLLSA-N -1 1 318.398 2.120 50 10 DECAMM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/NC(=O)NC2=O)o1 ZINC000000072898 401687780 /nfs/dbraw/zinc/68/77/80/401687780.db2.gz TURBDDXSHZASGX-KPKJPENVSA-N -1 1 312.281 2.134 50 10 DECAMM COc1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1C ZINC000033700474 182720299 /nfs/dbraw/zinc/72/02/99/182720299.db2.gz QPXZENIUTUBWOT-RVDMUPIBSA-N -1 1 308.337 2.465 50 10 DECAMM CCCCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)NC1=O ZINC000002903338 401720282 /nfs/dbraw/zinc/72/02/82/401720282.db2.gz VYODCSBWLNPEID-UHFFFAOYSA-N -1 1 322.748 2.268 50 10 DECAMM CCCCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)NC1=O ZINC000002903338 401720283 /nfs/dbraw/zinc/72/02/83/401720283.db2.gz VYODCSBWLNPEID-UHFFFAOYSA-N -1 1 322.748 2.268 50 10 DECAMM CC[C@H](C)N1C(=O)C(=CNc2ccccc2F)C(=O)[N-]C1=S ZINC000009287361 401761123 /nfs/dbraw/zinc/76/11/23/401761123.db2.gz KRWACLATOVIIHW-WKMLFNHBSA-N -1 1 321.377 2.163 50 10 DECAMM CCN1C(=O)/C(=C/c2c(C)[nH]c3ccccc23)C(=O)[N-]C1=S ZINC000195797168 779205024 /nfs/dbraw/zinc/20/50/24/779205024.db2.gz WRKLEDPLPFFZQG-XYOKQWHBSA-N -1 1 313.382 2.123 50 10 DECAMM C[C@@H]1CN(Cc2cc([N+](=O)[O-])c3cccnc3c2[O-])C[C@@H](C)O1 ZINC000000091313 288211265 /nfs/dbraw/zinc/21/12/65/288211265.db2.gz JGKIBDZJQKSCDZ-GHMZBOCLSA-N -1 1 317.345 2.458 50 10 DECAMM Cc1cc(=O)oc2c1ccc([O-])c2CN1C[C@@H](C)O[C@@H](C)C1 ZINC000012444965 301068478 /nfs/dbraw/zinc/06/84/78/301068478.db2.gz WBYAFENTWYUJID-TXEJJXNPSA-N -1 1 303.358 2.416 50 10 biogenic DECAMM Cc1cc(=O)oc2c1ccc([O-])c2CN1C[C@H](C)O[C@@H](C)C1 ZINC000019566621 301068722 /nfs/dbraw/zinc/06/87/22/301068722.db2.gz WBYAFENTWYUJID-RYUDHWBXSA-N -1 1 303.358 2.416 50 10 biogenic DECAMM CCCN1c2ccccc2C(=C2SC(=S)[N-]C2=O)C1=O ZINC000001159985 276014723 /nfs/dbraw/zinc/01/47/23/276014723.db2.gz DAVGJJZDKMPSKE-KHPPLWFESA-N -1 1 304.396 2.302 50 10 DECAMM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccccc3O)C2=O)cc1C ZINC000004997092 181187275 /nfs/dbraw/zinc/18/72/75/181187275.db2.gz GFENLIQQGWVUGL-GDNBJRDFSA-N -1 1 308.337 2.470 50 10 DECAMM CCN1C(=O)C(=CNc2cccc(Cl)c2C)C(=O)[N-]C1=S ZINC000005817813 401731140 /nfs/dbraw/zinc/73/11/40/401731140.db2.gz QQZMCEURFKERPB-CLFYSBASSA-N -1 1 323.805 2.207 50 10 DECAMM O=S(=O)([N-]c1cc(F)ccc1F)c1cccc2nonc21 ZINC000006699464 181372434 /nfs/dbraw/zinc/37/24/34/181372434.db2.gz SKLMLYILNLHCKQ-UHFFFAOYSA-N -1 1 311.269 2.302 50 10 DECAMM