smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OCc1cc(C[N-]S(=O)(=O)c2ccc(C#N)cc2)no1 ZINC000186223343 201040675 /nfs/dbraw/zinc/04/06/75/201040675.db2.gz GWNYSAUPQKZOCZ-UHFFFAOYSA-N -1 3 349.412 2.340 40 30 EEEBHM Cc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2[O-])c(=O)c1C#N ZINC000409411115 466687363 /nfs/dbraw/zinc/68/73/63/466687363.db2.gz CJFIOXKQLRWQIP-UHFFFAOYSA-N -1 3 331.759 2.335 40 30 EEEBHM CC(C)(C)OC(=O)NCC(=O)N[C@@H]1C/C(=N/[O-])c2sccc21 ZINC000104315576 204105411 /nfs/dbraw/zinc/10/54/11/204105411.db2.gz QPJOCIVAEUBKKN-LYAZPEITSA-N -1 3 325.390 2.012 40 30 EEEBHM N#Cc1ccc(F)c(C[N-]S(=O)(=O)c2cccc(F)c2C#N)c1 ZINC000096483554 463282702 /nfs/dbraw/zinc/28/27/02/463282702.db2.gz NMKQFKIOPILERA-UHFFFAOYSA-N -1 3 333.319 2.187 40 30 EEEBHM O=C([N-]OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccccc1 ZINC000001720140 527377709 /nfs/dbraw/zinc/37/77/09/527377709.db2.gz ADPDJUDADWQYBZ-UHFFFAOYSA-N -1 3 338.297 2.208 40 30 EEEBHM Cc1oc(-c2ccccc2)nc1CC1COC(C)(C(=O)N[O-])OC1 ZINC000117356721 1404899498 /nfs/dbraw/zinc/89/94/98/1404899498.db2.gz LMOLCPSRMRHUEJ-UHFFFAOYSA-N -1 3 332.356 2.077 40 30 EEEBHM C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1[O-] ZINC000105473418 463452490 /nfs/dbraw/zinc/45/24/90/463452490.db2.gz UHRBIMATOQESSJ-LFIBNONCSA-N -1 3 349.368 2.311 40 30 EEEBHM Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(SC(F)F)cc2)n1 ZINC000012512242 211395522 /nfs/dbraw/zinc/39/55/22/211395522.db2.gz GMTXCKYCXRQXHB-UHFFFAOYSA-N -1 3 325.344 2.451 40 30 EEEBHM Cc1nc(C)c(CCC(=O)NC[C@H](C)N2CCCCC2=O)c(=O)[n-]1 ZINC000330031653 258002999 /nfs/dbraw/zinc/00/29/99/258002999.db2.gz BZGTVKNFALPPBI-NSHDSACASA-N -1 3 334.420 2.089 40 30 EEEBHM C#CCOc1ccc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Cl ZINC000027369823 463189409 /nfs/dbraw/zinc/18/94/09/463189409.db2.gz SNJNNOMJAGUJBV-MDWZMJQESA-N -1 3 334.784 2.458 40 30 EEEBHM C#CCOc1ccc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000032110011 463365091 /nfs/dbraw/zinc/36/50/91/463365091.db2.gz YPBNYIAKRFVKAD-XNTDXEJSSA-N -1 3 344.392 2.204 40 30 EEEBHM C#Cc1cccc(N(CC)C(=O)c2cc(S(=O)(=O)[N-]C)oc2C)c1 ZINC000096459221 527440848 /nfs/dbraw/zinc/44/08/48/527440848.db2.gz PGMSVPQCUNAQBX-UHFFFAOYSA-N -1 3 346.408 2.144 40 30 EEEBHM N#CC1([N-]S(=O)(=O)c2c(Cl)cccc2Br)CC1 ZINC000225753342 242019355 /nfs/dbraw/zinc/01/93/55/242019355.db2.gz RUTHARVBEJEHMJ-UHFFFAOYSA-N -1 3 335.610 2.437 40 30 EEEBHM C[C@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@H](O)[C@]3(O)CCC2C1 ZINC000036378716 278321211 /nfs/dbraw/zinc/32/12/11/278321211.db2.gz CRULJZWXPCYLAC-VWWZIODZSA-N -1 3 328.364 2.059 40 30 biogenic,in-vitro EEEBHM O=S1(=O)CC[C@H](N(/N=C/c2ccccc2[O-])c2ccccc2)C1 ZINC000004828541 210290136 /nfs/dbraw/zinc/29/01/36/210290136.db2.gz ZAJJWWFNJCGSHL-IQFISFIMSA-N -1 3 330.409 2.420 40 30 EEEBHM COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1[O-] ZINC000409351972 466686937 /nfs/dbraw/zinc/68/69/37/466686937.db2.gz XMDXRJBFPWVODG-UHFFFAOYSA-N -1 3 345.742 2.352 40 30 EEEBHM COc1cc(CN=Nc2ocnc2C#N)cc(Br)c1[O-] ZINC000026770288 212534558 /nfs/dbraw/zinc/53/45/58/212534558.db2.gz OKCQKKOKNNMNTD-FZSIALSZSA-N -1 3 337.133 2.469 40 30 EEEBHM COC(=O)N=c1[n-]c2c(s1)CN(C(=O)c1cccc(C#N)c1)CC2 ZINC000085470296 462550707 /nfs/dbraw/zinc/55/07/07/462550707.db2.gz CUTTWQWZWSOKLL-UHFFFAOYSA-N -1 3 342.380 2.392 40 30 EEEBHM CC(C)(C)OC(=O)NCC(=O)N[C@@H]1C/C(=N\[O-])c2sccc21 ZINC000005714105 462667454 /nfs/dbraw/zinc/66/74/54/462667454.db2.gz QPJOCIVAEUBKKN-CHVKRKBBSA-N -1 3 325.390 2.012 40 30 EEEBHM C=CCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000409026576 466684759 /nfs/dbraw/zinc/68/47/59/466684759.db2.gz SKJGPCILCRIGKX-ZROIWOOFSA-N -1 3 332.381 2.366 40 30 EEEBHM C=CCn1c(=S)[n-]nc1CCN1CCN(Cc2ccccc2)CC1 ZINC000041689978 519166294 /nfs/dbraw/zinc/16/62/94/519166294.db2.gz WQGXQYAMQRZTHM-UHFFFAOYSA-N -1 3 343.500 2.487 40 30 EEEBHM CCNc1cc(=N)n(CC)c2[nH]nc(N=Cc3ccccc3[O-])c21 ZINC000015022563 462937595 /nfs/dbraw/zinc/93/75/95/462937595.db2.gz HQXAYHMYYHAJHU-UHFFFAOYSA-O -1 3 325.396 2.341 40 30 EEEBHM CCn1ncc([N+](=O)[O-])c1C(=O)[N-]c1sc2c(c1C#N)CCC2 ZINC000002782084 462602899 /nfs/dbraw/zinc/60/28/99/462602899.db2.gz VFVGZCDKYXREIA-UHFFFAOYSA-N -1 3 331.357 2.485 40 30 EEEBHM COc1cc(/C=N/n2nnnc2Nc2ccccc2)cc(OC)c1[O-] ZINC000000028003 462540164 /nfs/dbraw/zinc/54/01/64/462540164.db2.gz UCOPXKREBQDDMA-LICLKQGHSA-N -1 3 340.343 2.022 40 30 EEEBHM O=[N+]([O-])c1ccc(NN=Cc2ccccc2F)c(-c2nnn[n-]2)c1 ZINC000408735968 466683234 /nfs/dbraw/zinc/68/32/34/466683234.db2.gz YZXNDDGJXYYBHW-LZYBPNLTSA-N -1 3 327.279 2.360 40 30 EEEBHM O=[N+]([O-])c1ccc(NN=Cc2ccccc2F)c(-c2nn[n-]n2)c1 ZINC000408735968 466683238 /nfs/dbraw/zinc/68/32/38/466683238.db2.gz YZXNDDGJXYYBHW-LZYBPNLTSA-N -1 3 327.279 2.360 40 30 EEEBHM C[C@@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@@H](O)[C@]3(O)CCC2C1 ZINC000253390016 464997348 /nfs/dbraw/zinc/99/73/48/464997348.db2.gz CRULJZWXPCYLAC-GQYSYLFMSA-N -1 3 328.364 2.059 40 30 biogenic,in-vitro EEEBHM C=CCc1cccc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)c1[O-] ZINC000016681455 462986910 /nfs/dbraw/zinc/98/69/10/462986910.db2.gz IRFMJGPJPFILEN-UHFFFAOYSA-N -1 3 344.436 2.500 40 30 EEEBHM CCOc1ccccc1/C=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001591961 462583835 /nfs/dbraw/zinc/58/38/35/462583835.db2.gz YLYDEZBGUCZTTN-LFIBNONCSA-N -1 3 349.368 2.306 40 30 EEEBHM O=C(COc1ccc(/C=N\c2ccccc2[O-])cc1)N1CCOCC1 ZINC000409228281 466686276 /nfs/dbraw/zinc/68/62/76/466686276.db2.gz WQXAOCZXHKOBTN-MOSHPQCFSA-N -1 3 340.379 2.380 40 30 EEEBHM O=C1CSC(=S)N1/N=C\c1cc(Br)ccc1[O-] ZINC000016922710 462991433 /nfs/dbraw/zinc/99/14/33/462991433.db2.gz CXUQOYKAJBBLPQ-QCDXTXTGSA-N -1 3 331.216 2.349 40 30 EEEBHM N#Cc1cccnc1NCC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000047280678 462765109 /nfs/dbraw/zinc/76/51/09/462765109.db2.gz UFNVFNJJLRZTMT-UHFFFAOYSA-N -1 3 342.833 2.059 40 30 EEEBHM COc1cc(C=NNC(=N)c2ccccn2)cc(Br)c1[O-] ZINC000006793251 462705439 /nfs/dbraw/zinc/70/54/39/462705439.db2.gz GLWKIXFVMITXBQ-QGMBQPNBSA-N -1 3 349.188 2.298 40 30 EEEBHM COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(Cl)c1[O-] ZINC000005726020 521968999 /nfs/dbraw/zinc/96/89/99/521968999.db2.gz IGSRDIPQFFKCTN-YHYXMXQVSA-N -1 3 326.761 2.161 40 30 EEEBHM COc1cc(Br)cc(/C=N/n2cnnc2SC)c1[O-] ZINC000408820128 257887902 /nfs/dbraw/zinc/88/79/02/257887902.db2.gz VJTOKCLKWFLPGH-LHHJGKSTSA-N -1 3 343.206 2.359 40 30 EEEBHM O=C1CSC(=N/N=C/c2c(Cl)ccc([N+](=O)[O-])c2Cl)[N-]1 ZINC000408733164 466683502 /nfs/dbraw/zinc/68/35/02/466683502.db2.gz WLWBPTBXLDVCQT-QLKAYGNNSA-N -1 3 333.156 2.455 40 30 EEEBHM Cc1c(C(=O)NCCn2ccnc2)oc2c1/C(=N\[O-])CC(C)(C)C2 ZINC000100983289 219112715 /nfs/dbraw/zinc/11/27/15/219112715.db2.gz TUVAMOKYACHMPN-NDENLUEZSA-N -1 3 330.388 2.365 40 30 EEEBHM COc1cc(C=NN2C(=S)N=NC2C)cc(Br)c1[O-] ZINC000005410244 462658671 /nfs/dbraw/zinc/65/86/71/462658671.db2.gz PAOPDNFMPUUMHE-WLRTZDKTSA-N -1 3 343.206 2.234 40 30 EEEBHM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc([O-])cc2)C1=O ZINC000409079051 466685624 /nfs/dbraw/zinc/68/56/24/466685624.db2.gz KMHSAZAIZGDBDB-XFXZXTDPSA-N -1 3 347.392 2.350 40 30 EEEBHM O=c1[nH]ncc(NN=Cc2cc(Br)ccc2[O-])c1Cl ZINC000005009464 210360437 /nfs/dbraw/zinc/36/04/37/210360437.db2.gz HECADJIZTHVDJV-CPSFFCFKSA-N -1 3 343.568 2.337 40 30 EEEBHM CS(=O)(=O)[N-]c1ccc(-c2noc(C3(C#N)CCCC3)n2)cc1 ZINC000273656607 525217873 /nfs/dbraw/zinc/21/78/73/525217873.db2.gz DHOLTTCTORIACC-UHFFFAOYSA-N -1 3 332.385 2.443 40 30 EEEBHM COC(=O)c1sc([N-]C(=S)NC(=O)C(C)C)c(C#N)c1C ZINC000009140322 211044614 /nfs/dbraw/zinc/04/46/14/211044614.db2.gz HEYWFARVPFNGOU-UHFFFAOYSA-N -1 3 325.415 2.184 40 30 EEEBHM CCCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000226859980 464185603 /nfs/dbraw/zinc/18/56/03/464185603.db2.gz CCSSELBPZKMXNI-UHFFFAOYSA-N -1 3 338.429 2.209 40 30 EEEBHM C[C@@]1(CO)CCC[C@H]1[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000095442323 218386099 /nfs/dbraw/zinc/38/60/99/218386099.db2.gz ZKSGKVSSMBKHKW-KGLIPLIRSA-N -1 3 328.821 2.041 40 30 EEEBHM N#Cc1ccc(S(=O)(=O)[N-]C2(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000096421230 218787127 /nfs/dbraw/zinc/78/71/27/218787127.db2.gz IIOAPMVQELCBLC-UHFFFAOYSA-N -1 3 343.364 2.434 40 30 EEEBHM CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)COc2ccc(C#N)cc2)N1 ZINC000000814218 462573317 /nfs/dbraw/zinc/57/33/17/462573317.db2.gz AWXULZQZLBEGPA-AWEZNQCLSA-N -1 3 341.289 2.186 40 30 EEEBHM CSC1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716438 462623956 /nfs/dbraw/zinc/62/39/56/462623956.db2.gz ULRGIGGHOYJRPN-INIZCTEOSA-N -1 3 337.397 2.421 40 30 EEEBHM C#CCOc1c(I)cc(/C=N\[O-])cc1OC ZINC000100250278 463373447 /nfs/dbraw/zinc/37/34/47/463373447.db2.gz FZLYMGFCLKLDPD-QPEQYQDCSA-N -1 3 331.109 2.120 40 30 EEEBHM C[C@@]1(CO)CCC[C@@H]1[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000095442321 218386311 /nfs/dbraw/zinc/38/63/11/218386311.db2.gz ZKSGKVSSMBKHKW-KBPBESRZSA-N -1 3 328.821 2.041 40 30 EEEBHM C=CCn1nnc([N-]C(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1 ZINC000010148849 462813670 /nfs/dbraw/zinc/81/36/70/462813670.db2.gz PFEDKOWMWMYGPX-UHFFFAOYSA-N -1 3 340.299 2.280 40 30 EEEBHM C=CCN1CCC(NC(=O)C[C@@H](CC(=O)[O-])c2ccccc2)CC1 ZINC000227115063 242120577 /nfs/dbraw/zinc/12/05/77/242120577.db2.gz DWHULXNVHLWDGU-INIZCTEOSA-N -1 3 330.428 2.402 40 30 EEEBHM C=CCc1c(C)nc(N2CCN(c3ccccc3F)CC2)[n-]c1=O ZINC000013611870 211591958 /nfs/dbraw/zinc/59/19/58/211591958.db2.gz GCSCOGKEIMAAMD-UHFFFAOYSA-N -1 3 328.391 2.273 40 30 EEEBHM C/C(Cc1ccccc1)=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016969776 462992725 /nfs/dbraw/zinc/99/27/25/462992725.db2.gz MDLYJQMAOSZFKC-FOWTUZBSSA-N -1 3 333.369 2.492 40 30 EEEBHM CC(=O)C(=Cc1c(O)[n-]c2ncccc2c1=O)C(=O)c1ccccc1 ZINC000033744042 463424225 /nfs/dbraw/zinc/42/42/25/463424225.db2.gz HRPYMBMCLCHICW-GXDHUFHOSA-N -1 3 334.331 2.484 40 30 EEEBHM CC1(C)[C@@H](c2ccccc2)[C@@H]1[N-]S(=O)(=O)c1cccnc1C#N ZINC000599373644 469233828 /nfs/dbraw/zinc/23/38/28/469233828.db2.gz DCCHTAUMDJTAFH-HOTGVXAUSA-N -1 3 327.409 2.424 40 30 EEEBHM C[C@@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@H](O)[C@]3(O)CCC2C1 ZINC000036378717 277660132 /nfs/dbraw/zinc/66/01/32/277660132.db2.gz CRULJZWXPCYLAC-OSXYSESHSA-N -1 3 328.364 2.059 40 30 biogenic,in-vitro EEEBHM C/N=c1/scc(-c2ccc(O)cc2[O-])n1/N=C/c1cccnc1 ZINC000102836096 219234934 /nfs/dbraw/zinc/23/49/34/219234934.db2.gz IAHRZFJTPUHSQP-FUVVPUJGSA-N -1 3 326.381 2.436 40 30 EEEBHM O=C1N(Cc2ccccc2)C2=C(C(=O)CCC2)[C@]1([O-])C(F)(F)F ZINC000002504190 296353003 /nfs/dbraw/zinc/35/30/03/296353003.db2.gz KKPSSYKVGIGRGH-OAHLLOKOSA-N -1 3 325.286 2.329 40 30 EEEBHM CSC1C(C(=O)c2ccco2)=C(CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716437 462623872 /nfs/dbraw/zinc/62/38/72/462623872.db2.gz ULRGIGGHOYJRPN-MRXNPFEDSA-N -1 3 337.397 2.421 40 30 EEEBHM C[C@H](O)CC(C)(C)C[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000096502227 463293088 /nfs/dbraw/zinc/29/30/88/463293088.db2.gz UBUGEUMACPASEW-JTQLQIEISA-N -1 3 330.837 2.287 40 30 EEEBHM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccncc1 ZINC000408527646 466680084 /nfs/dbraw/zinc/68/00/84/466680084.db2.gz PDRMZEBRWYEYPL-CYBMUJFWSA-N -1 3 342.742 2.337 40 30 EEEBHM C[C@@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@@H](O)[C@]3(O)CCC2C1 ZINC000253390017 278436630 /nfs/dbraw/zinc/43/66/30/278436630.db2.gz CRULJZWXPCYLAC-PLOQAOLYSA-N -1 3 328.364 2.059 40 30 biogenic,in-vitro EEEBHM CSC1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716466 462623516 /nfs/dbraw/zinc/62/35/16/462623516.db2.gz SLPNJVAYWKXVEG-KRWDZBQOSA-N -1 3 348.424 2.223 40 30 EEEBHM CCc1ccc([C@H](COC)[N-]S(=O)(=O)c2ccc(C#N)cc2)o1 ZINC000096428290 463257942 /nfs/dbraw/zinc/25/79/42/463257942.db2.gz LQNAVQPOOLPJJU-HNNXBMFYSA-N -1 3 334.397 2.380 40 30 EEEBHM Cc1c(/C=C/C(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc(C#N)n1C ZINC000072079797 463481898 /nfs/dbraw/zinc/48/18/98/463481898.db2.gz PEPXUARYUBPBTQ-RMKNXTFCSA-N -1 3 343.408 2.473 40 30 EEEBHM CCNC(=S)N/N=C/c1cc(OCC)c([O-])cc1Br ZINC000409374031 466687851 /nfs/dbraw/zinc/68/78/51/466687851.db2.gz XZKPMRIEPKWGLR-VIZOYTHASA-N -1 3 346.250 2.371 40 30 EEEBHM Cc1ccc(Cl)cc1NC(=N)Nc1nc(C)c(CC#N)c(=O)[n-]1 ZINC000020555623 212147105 /nfs/dbraw/zinc/14/71/05/212147105.db2.gz MLNLITQBOXQXDB-UHFFFAOYSA-N -1 3 330.779 2.165 40 30 EEEBHM CCNC(=S)N/N=C/c1cc(Br)cc(OCC)c1[O-] ZINC000006205744 462679978 /nfs/dbraw/zinc/67/99/78/462679978.db2.gz VLLOTBIVYILYHH-VIZOYTHASA-N -1 3 346.250 2.371 40 30 EEEBHM C[C@@H](O)CC(C)(C)C[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000096502228 463293215 /nfs/dbraw/zinc/29/32/15/463293215.db2.gz UBUGEUMACPASEW-SNVBAGLBSA-N -1 3 330.837 2.287 40 30 EEEBHM C=CCn1c(=O)[n-]nc1SCc1nccn1Cc1ccccc1 ZINC000096469724 527284445 /nfs/dbraw/zinc/28/44/45/527284445.db2.gz DGIATDLSKBADEI-UHFFFAOYSA-N -1 3 327.413 2.295 40 30 EEEBHM N#Cc1ccc(S(=O)(=O)[N-]c2ccc3n[nH]nc3c2)cc1Cl ZINC000176529359 464794503 /nfs/dbraw/zinc/79/45/03/464794503.db2.gz LDZAXLLLNYQGFV-UHFFFAOYSA-N -1 3 333.760 2.284 40 30 EEEBHM N#Cc1ccc(S(=O)(=O)[N-]c2ccc3[nH]nnc3c2)cc1Cl ZINC000176529359 464794506 /nfs/dbraw/zinc/79/45/06/464794506.db2.gz LDZAXLLLNYQGFV-UHFFFAOYSA-N -1 3 333.760 2.284 40 30 EEEBHM CC(=CC(=O)C(F)(F)F)NC(=O)N1NC(C)=C[C@]1([O-])C(F)(F)F ZINC000059489012 276825003 /nfs/dbraw/zinc/82/50/03/276825003.db2.gz QYJGOSGNDMRRMX-SGRBOOSSSA-N -1 3 347.215 2.064 40 30 EEEBHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cnn(Cc2ccccc2)c1 ZINC000138945293 463314867 /nfs/dbraw/zinc/31/48/67/463314867.db2.gz FRUIWNGYLXGQMN-INIZCTEOSA-N -1 3 345.362 2.288 40 30 EEEBHM COc1cc(/C=N/[O-])ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000409065297 466685221 /nfs/dbraw/zinc/68/52/21/466685221.db2.gz FQUMRJUVSKYPIS-RQZCQDPDSA-N -1 3 345.311 2.429 40 30 EEEBHM CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2[O-])C1=O ZINC000409081473 257880441 /nfs/dbraw/zinc/88/04/41/257880441.db2.gz PLOUIJBIMRWADN-XFXZXTDPSA-N -1 3 347.392 2.350 40 30 EEEBHM Cc1cccc(NC(=N)Nc2nc(C)c(CC#N)c(=O)[n-]2)c1Cl ZINC000020503618 212140936 /nfs/dbraw/zinc/14/09/36/212140936.db2.gz PKYLMRAHZMAEAK-UHFFFAOYSA-N -1 3 330.779 2.165 40 30 EEEBHM CSC1C(C(=O)c2ccccn2)=C(CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716465 462623944 /nfs/dbraw/zinc/62/39/44/462623944.db2.gz SLPNJVAYWKXVEG-QGZVFWFLSA-N -1 3 348.424 2.223 40 30 EEEBHM CCS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccc(-c2ccccc2)cc1 ZINC000096524675 463293925 /nfs/dbraw/zinc/29/39/25/463293925.db2.gz YILKEJCTKBWVJE-FWSRSQSESA-N -1 3 333.409 2.328 40 30 EEEBHM C#CCn1cc(CN(C)C(=O)c2c[n-]c3c(C)cccc3c2=O)cn1 ZINC000164975377 463637361 /nfs/dbraw/zinc/63/73/61/463637361.db2.gz VXANVGMSOBBKFA-UHFFFAOYSA-N -1 3 334.379 2.351 40 30 EEEBHM Cc1nc(C)c(CCC(=O)NC[C@@H](C)N2CCCCC2=O)c(=O)[n-]1 ZINC000330031652 258002861 /nfs/dbraw/zinc/00/28/61/258002861.db2.gz BZGTVKNFALPPBI-LLVKDONJSA-N -1 3 334.420 2.089 40 30 EEEBHM CC[C@@]1(C)[N-]C(=O)N(N=Cc2c(F)c(F)c(F)c(F)c2F)C1=O ZINC000007989727 462762004 /nfs/dbraw/zinc/76/20/04/462762004.db2.gz UPXSHDAVUBOSEW-MVUROVFJSA-N -1 3 335.232 2.437 40 30 EEEBHM CC(C)(C)OC(=O)NCC(=O)N[C@H]1C/C(=N/[O-])c2sccc21 ZINC000104315581 219372977 /nfs/dbraw/zinc/37/29/77/219372977.db2.gz QPJOCIVAEUBKKN-IOHWYASZSA-N -1 3 325.390 2.012 40 30 EEEBHM C[C@@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@H](O)[C@]3(O)CCC2C1 ZINC000029042204 463240891 /nfs/dbraw/zinc/24/08/91/463240891.db2.gz CRULJZWXPCYLAC-CRYRNKTMSA-N -1 3 328.364 2.059 40 30 biogenic,in-vitro EEEBHM COc1ccc(C=NN2CC(=O)[N-]C2=O)cc1OCc1ccccc1 ZINC000008216805 523440087 /nfs/dbraw/zinc/44/00/87/523440087.db2.gz GMJKORKLAYUCPU-VXLYETTFSA-N -1 3 339.351 2.160 40 30 EEEBHM N#Cc1ccc(S(=O)(=O)[N-]c2c(F)c(F)cc(F)c2F)cn1 ZINC000096503089 463292978 /nfs/dbraw/zinc/29/29/78/463292978.db2.gz DIVQWQDGVIWUNE-UHFFFAOYSA-N -1 3 331.250 2.310 40 30 EEEBHM COC(=O)c1ccc(NC(=S)N/N=C/c2ccccc2[O-])cc1 ZINC000006027165 462675026 /nfs/dbraw/zinc/67/50/26/462675026.db2.gz JCBHMKXJZCYRPT-LICLKQGHSA-N -1 3 329.381 2.499 40 30 EEEBHM C#CCOc1ccc(Cl)cc1/C=C1\SC([N-]C(C)=O)=NC1=O ZINC000409024333 466684434 /nfs/dbraw/zinc/68/44/34/466684434.db2.gz JVBAGYMWOQGLSJ-JYRVWZFOSA-N -1 3 334.784 2.458 40 30 EEEBHM CCN(CC)c1ccc(C=NN2C(=O)N[C@@](C)(CC)C2=O)c([O-])c1 ZINC000003528325 462622701 /nfs/dbraw/zinc/62/27/01/462622701.db2.gz VAUNWVACKTUSRM-SZLZGVTBSA-N -1 3 332.404 2.293 40 30 EEEBHM C/C(=N\[N-]S(=O)(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000019681043 463019454 /nfs/dbraw/zinc/01/94/54/463019454.db2.gz VNRRYICKXWKTSF-FOWTUZBSSA-N -1 3 333.369 2.438 40 30 EEEBHM CC(C)(C)OC(=O)NCC(=O)N[C@H]1C/C(=N\[O-])c2sccc21 ZINC000005714127 462667190 /nfs/dbraw/zinc/66/71/90/462667190.db2.gz QPJOCIVAEUBKKN-LHEXSIKESA-N -1 3 325.390 2.012 40 30 EEEBHM Cc1cc(C)n(CC(=O)Nc2cc(Cl)ccc2[O-])c(=O)c1C#N ZINC000408599503 466682338 /nfs/dbraw/zinc/68/23/38/466682338.db2.gz IAPDKFVPOBATDG-UHFFFAOYSA-N -1 3 331.759 2.335 40 30 EEEBHM Cc1noc(C2([N-]S(=O)(=O)c3ccc(C#N)cc3)CCCCC2)n1 ZINC000075164138 462689754 /nfs/dbraw/zinc/68/97/54/462689754.db2.gz UCDUSFVYZQHQOM-UHFFFAOYSA-N -1 3 346.412 2.388 40 30 EEEBHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccc2c(c1)OCCO2 ZINC000009064014 211037542 /nfs/dbraw/zinc/03/75/42/211037542.db2.gz UZJGLUGBSIAKGG-UHFFFAOYSA-N -1 3 339.376 2.456 40 30 EEEBHM C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000016138370 518896093 /nfs/dbraw/zinc/89/60/93/518896093.db2.gz XBBRTNODKWPHBA-UHFFFAOYSA-N -1 3 346.408 2.168 40 30 EEEBHM CCOC(=O)c1ccc(-c2ccc(C=NN3CC(=O)[N-]C3=O)o2)cc1 ZINC000008217005 462772591 /nfs/dbraw/zinc/77/25/91/462772591.db2.gz RWTDKWBDSMHYBS-GIJQJNRQSA-N -1 3 341.323 2.009 40 30 EEEBHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C\CCc2ccccc2)cc1 ZINC000017284225 462997344 /nfs/dbraw/zinc/99/73/44/462997344.db2.gz MCPAPVJNCYFCEH-VBKFSLOCSA-N -1 3 333.369 2.492 40 30 EEEBHM N#Cc1nc(N2CCN(C(=O)c3cccc([O-])c3)CC2)ccc1Cl ZINC000096429373 463259159 /nfs/dbraw/zinc/25/91/59/463259159.db2.gz GRHNWGCKSVNHFU-UHFFFAOYSA-N -1 3 342.786 2.275 40 30 EEEBHM C[C@]1(CO)CCC[C@H]1[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000095442322 218386453 /nfs/dbraw/zinc/38/64/53/218386453.db2.gz ZKSGKVSSMBKHKW-ZIAGYGMSSA-N -1 3 328.821 2.041 40 30 EEEBHM CCOc1ccccc1/C=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000031614221 463347763 /nfs/dbraw/zinc/34/77/63/463347763.db2.gz YLYDEZBGUCZTTN-WJDWOHSUSA-N -1 3 349.368 2.306 40 30 EEEBHM CC[C@]1(C)NC(=O)N(N=Cc2cc(Br)ccc2[O-])C1=O ZINC000003528116 462622653 /nfs/dbraw/zinc/62/26/53/462622653.db2.gz JJRIKYFQELWHNO-FEZXJWFHSA-N -1 3 340.177 2.209 40 30 EEEBHM O=C(COc1ccc(/C=N/c2ccc([O-])cc2)cc1)N1CCOCC1 ZINC000409249102 466687159 /nfs/dbraw/zinc/68/71/59/466687159.db2.gz JLROPDKTQFYBQG-DEDYPNTBSA-N -1 3 340.379 2.380 40 30 EEEBHM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccncc1 ZINC000408527648 466680392 /nfs/dbraw/zinc/68/03/92/466680392.db2.gz PDRMZEBRWYEYPL-ZDUSSCGKSA-N -1 3 342.742 2.337 40 30 EEEBHM COc1cc(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1[O-] ZINC000409355309 466686819 /nfs/dbraw/zinc/68/68/19/466686819.db2.gz CJSBSQIUUWKCCL-UHFFFAOYSA-N -1 3 345.742 2.352 40 30 EEEBHM N#Cc1ccc(F)c(C[N-]S(=O)(=O)c2cc(F)ccc2F)c1 ZINC000096428633 218801403 /nfs/dbraw/zinc/80/14/03/218801403.db2.gz AGPFASOGQBAJEI-UHFFFAOYSA-N -1 3 326.299 2.454 40 30 EEEBHM CCN(CC)c1ccc(C=NN2C(=O)N[C@](C)(CC)C2=O)c([O-])c1 ZINC000003528327 462622814 /nfs/dbraw/zinc/62/28/14/462622814.db2.gz VAUNWVACKTUSRM-AUUUKSDWSA-N -1 3 332.404 2.293 40 30 EEEBHM CC[C@]1(C)[N-]C(=O)N(N=Cc2c(F)c(F)c(F)c(F)c2F)C1=O ZINC000007989728 462761740 /nfs/dbraw/zinc/76/17/40/462761740.db2.gz UPXSHDAVUBOSEW-GAQCPGMVSA-N -1 3 335.232 2.437 40 30 EEEBHM N#Cc1ccccc1NC(=O)CSc1n[n-]c(-c2ccccn2)n1 ZINC000408582701 466681061 /nfs/dbraw/zinc/68/10/61/466681061.db2.gz PDXRFXGFZTUNGL-UHFFFAOYSA-N -1 3 336.380 2.469 40 30 EEEBHM CCSC(=NN=Cc1ccccc1[O-])NC=C(C(C)=O)C(C)=O ZINC000006933786 462712609 /nfs/dbraw/zinc/71/26/09/462712609.db2.gz MNMMDFDRKJFRKH-GIJQJNRQSA-N -1 3 333.413 2.487 40 30 EEEBHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cnn(Cc2ccccc2)c1 ZINC000138945189 463314575 /nfs/dbraw/zinc/31/45/75/463314575.db2.gz FRUIWNGYLXGQMN-MRXNPFEDSA-N -1 3 345.362 2.288 40 30 EEEBHM O=C1CS/C(=N\N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)[N-]1 ZINC000033319934 463421306 /nfs/dbraw/zinc/42/13/06/463421306.db2.gz ICQQLPPUDJKJHK-CHHVJCJISA-N -1 3 330.325 2.408 40 30 EEEBHM N#Cc1cc(F)ccc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC000195576681 241023448 /nfs/dbraw/zinc/02/34/48/241023448.db2.gz XRWKKLHPZCCMBX-UHFFFAOYSA-N -1 3 325.343 2.365 40 30 EEEBHM O=S1(=O)CC[C@@H](N(/N=C/c2ccccc2[O-])c2ccccc2)C1 ZINC000004828538 210290523 /nfs/dbraw/zinc/29/05/23/210290523.db2.gz ZAJJWWFNJCGSHL-YAJBTMAUSA-N -1 3 330.409 2.420 40 30 EEEBHM C[C@]1(CO)CCC[C@@H]1[N-]S(=O)(=O)c1cccc(Cl)c1C#N ZINC000095442320 218386091 /nfs/dbraw/zinc/38/60/91/218386091.db2.gz ZKSGKVSSMBKHKW-UONOGXRCSA-N -1 3 328.821 2.041 40 30 EEEBHM CCCCOc1ccc(CO/N=C\c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000004480203 520883933 /nfs/dbraw/zinc/88/39/33/520883933.db2.gz NWECFJNREIYCFD-ZDLGFXPLSA-N -1 3 331.372 2.101 40 30 EEEBHM C[C@H]1CC(=O)C2=C3C(=O)c4cccc([O-])c4[C@H](O)[C@]3(O)CCC2C1 ZINC000036378715 278321170 /nfs/dbraw/zinc/32/11/70/278321170.db2.gz CRULJZWXPCYLAC-VBHACAKJSA-N -1 3 328.364 2.059 40 30 biogenic,in-vitro EEEBHM N#Cc1ccc(S(=O)(=O)[N-]Cc2cccc(CO)c2)c(Cl)c1 ZINC000195556094 241004016 /nfs/dbraw/zinc/00/40/16/241004016.db2.gz DWTWXXFYSPPTCT-UHFFFAOYSA-N -1 3 336.800 2.182 40 30 EEEBHM C/C(Cc1ccccc1)=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004429518 210191649 /nfs/dbraw/zinc/19/16/49/210191649.db2.gz MDLYJQMAOSZFKC-VBKFSLOCSA-N -1 3 333.369 2.492 40 30 EEEBHM CCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)COc2ccc(C#N)cc2)N1 ZINC000000814219 462573343 /nfs/dbraw/zinc/57/33/43/462573343.db2.gz AWXULZQZLBEGPA-CQSZACIVSA-N -1 3 341.289 2.186 40 30 EEEBHM CC[C@@]1(C)NC(=O)N(N=Cc2cc(Br)ccc2[O-])C1=O ZINC000003528118 462622793 /nfs/dbraw/zinc/62/27/93/462622793.db2.gz JJRIKYFQELWHNO-BKNIFWKGSA-N -1 3 340.177 2.209 40 30 EEEBHM CCc1ccc([C@@H](COC)[N-]S(=O)(=O)c2ccc(C#N)cc2)o1 ZINC000096428289 463258163 /nfs/dbraw/zinc/25/81/63/463258163.db2.gz LQNAVQPOOLPJJU-OAHLLOKOSA-N -1 3 334.397 2.380 40 30 EEEBHM CC(=CC(=O)C(F)(F)F)NC(=O)N1NC(C)=C[C@@]1([O-])C(F)(F)F ZINC000059489011 463643329 /nfs/dbraw/zinc/64/33/29/463643329.db2.gz QYJGOSGNDMRRMX-HYYFJVDXSA-N -1 3 347.215 2.064 40 30 EEEBHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C/CCc2ccccc2)cc1 ZINC000004429517 210192364 /nfs/dbraw/zinc/19/23/64/210192364.db2.gz MCPAPVJNCYFCEH-FOWTUZBSSA-N -1 3 333.369 2.492 40 30 EEEBHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccc2c(c1)OCO2 ZINC000000558345 257911178 /nfs/dbraw/zinc/91/11/78/257911178.db2.gz QSBKMBXXLZARQA-UHFFFAOYSA-N -1 3 325.349 2.414 40 30 EEEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1O ZINC000409088145 466685482 /nfs/dbraw/zinc/68/54/82/466685482.db2.gz DUCLPOHKKLQXFM-MDWZMJQESA-N -1 3 332.381 2.236 40 30 EEEBHM O=S(=O)(c1ccc(/N=C/c2ccc([O-])cc2)cc1)N1CCOCC1 ZINC000100039907 219089163 /nfs/dbraw/zinc/08/91/63/219089163.db2.gz VZPUDTXEXFJNNL-QGOAFFKASA-N -1 3 346.408 2.164 40 30 EEEBHM C=CCN1CCC(NC(=O)C[C@H](CC(=O)[O-])c2ccccc2)CC1 ZINC000227115067 242120796 /nfs/dbraw/zinc/12/07/96/242120796.db2.gz DWHULXNVHLWDGU-MRXNPFEDSA-N -1 3 330.428 2.402 40 30 EEEBHM CCS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccc(-c2ccccc2)cc1 ZINC000096524676 463294084 /nfs/dbraw/zinc/29/40/84/463294084.db2.gz YILKEJCTKBWVJE-JHHGQVAESA-N -1 3 333.409 2.328 40 30 EEEBHM