smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1n[n-]c(=S)n1NCc1ccc(N(C)C)cc1 ZINC000005926990 170156672 /nfs/dbraw/zinc/15/66/72/170156672.db2.gz VQPQLPJWPYDJQN-UHFFFAOYSA-N -1 1 263.370 2.059 40 10 CECBMM O=C1[N-]C(=S)NC1=Cc1ccc(N2CCCCC2)cc1 ZINC000000450574 361176110 /nfs/dbraw/zinc/17/61/10/361176110.db2.gz YMMQNGUEXVOSRM-JLHYYAGUSA-N -1 1 287.388 2.022 40 10 CECBMM Cc1cc(C)nc(NC=C2SC(=S)[N-]C2=O)c1 ZINC000100999738 364553927 /nfs/dbraw/zinc/55/39/27/364553927.db2.gz RLTDBWJOOCYKSG-VMPITWQZSA-N -1 1 265.363 2.100 40 10 CECBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)[nH]1 ZINC000033675757 343417866 /nfs/dbraw/zinc/41/78/66/343417866.db2.gz XDJNQHRQZWBUHN-ZROIWOOFSA-N -1 1 281.315 2.093 40 10 CECBMM O=C1[N-]C(=S)NC1=Cc1ccc(N2CCCCC2)cc1 ZINC000002998490 361261377 /nfs/dbraw/zinc/26/13/77/361261377.db2.gz YMMQNGUEXVOSRM-RAXLEYEMSA-N -1 1 287.388 2.022 40 10 CECBMM CCCCCC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000016637793 361494148 /nfs/dbraw/zinc/49/41/48/361494148.db2.gz RMSIXHVDURXRJR-UHFFFAOYSA-N -1 1 273.336 2.433 40 10 CECBMM C[NH+](C)Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000019593594 361545306 /nfs/dbraw/zinc/54/53/06/361545306.db2.gz AFDKQAITJBJNAJ-UHFFFAOYSA-N -1 1 271.316 2.390 40 10 CECBMM C=CC(=O)Nc1cc(=O)n(-c2cc(Cl)ccc2Cl)[n-]1 ZINC000097056101 364436460 /nfs/dbraw/zinc/43/64/60/364436460.db2.gz YPVHVUHFWZKIPC-UHFFFAOYSA-N -1 1 298.129 2.346 40 10 CECBMM CC(=O)Nc1ccc(NC=C2SC(=S)[N-]C2=O)cc1 ZINC000584906310 345005189 /nfs/dbraw/zinc/00/51/89/345005189.db2.gz ZBMFBJMPTRFKNS-POHAHGRESA-N -1 1 293.373 2.046 40 10 CECBMM Cc1cccc(NC=C2SC(=S)[N-]C2=O)c1 ZINC000584906213 345005145 /nfs/dbraw/zinc/00/51/45/345005145.db2.gz CVFKOHJQVDKGAH-TWGQIWQCSA-N -1 1 250.348 2.396 40 10 CECBMM [N-]=[N+]=NC1=NNC2(c3ccccc3-c3ccccc32)C(=O)[N-]1 ZINC000005955019 361334561 /nfs/dbraw/zinc/33/45/61/361334561.db2.gz GMAPHHUUSLWAEB-UHFFFAOYSA-N -1 1 290.286 2.211 40 10 CECBMM O=C1[N-]C(=S)S/C1=C/c1coc2ccccc2c1=O ZINC000006243707 284867972 /nfs/dbraw/zinc/86/79/72/284867972.db2.gz VOQKYYMMDXMDIG-BJMVGYQFSA-N -1 1 289.337 2.282 40 10 CECBMM Cc1cc(C=C2SC(=S)[N-]C2=O)cc(C)c1O ZINC000001579723 301035476 /nfs/dbraw/zinc/03/54/76/301035476.db2.gz NPYSSQZXRXNSQT-UITAMQMPSA-N -1 1 265.359 2.498 40 10 CECBMM CC(Nc1ncccc1C)=C1SC(=S)[N-]C1=O ZINC000100999742 364553951 /nfs/dbraw/zinc/55/39/51/364553951.db2.gz FITHRZQQQPYMJP-BQYQJAHWSA-N -1 1 265.363 2.181 40 10 CECBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1C ZINC000033781900 343418168 /nfs/dbraw/zinc/41/81/68/343418168.db2.gz CXEYITJDRLUUCO-GDNBJRDFSA-N -1 1 295.342 2.103 40 10 CECBMM O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)C1CCCCC1 ZINC000006864326 170250982 /nfs/dbraw/zinc/25/09/82/170250982.db2.gz LIIALIDJXFETDP-UHFFFAOYSA-N -1 1 285.347 2.433 40 10 CECBMM O=C1[N-]C(=S)S/C1=C/c1ccc(N2CCCC2)o1 ZINC000408847510 296359782 /nfs/dbraw/zinc/35/97/82/296359782.db2.gz NKKIPNPGCNLQEV-VQHVLOKHSA-N -1 1 280.374 2.369 40 10 CECBMM Cc1ccccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000409400143 375521769 /nfs/dbraw/zinc/52/17/69/375521769.db2.gz PIEJWRIQAPXBAP-PTNGSMBKSA-N -1 1 278.311 2.456 40 10 CECBMM CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C\c1ccco1 ZINC000017218419 361506715 /nfs/dbraw/zinc/50/67/15/361506715.db2.gz IYHBAPMFSNXVAJ-LCYFTJDESA-N -1 1 296.282 2.427 40 10 CECBMM Nc1nc2[n-]c(N=Nc3ccc(Cl)cc3)nc2c(=O)[nH]1 ZINC000018158079 361515889 /nfs/dbraw/zinc/51/58/89/361515889.db2.gz GJEUVQDKRXQRST-VHEBQXMUSA-N -1 1 289.686 2.297 40 10 CECBMM O=C1[N-]C(=S)SC1=CNc1ccc(F)cc1 ZINC000584906198 345005172 /nfs/dbraw/zinc/00/51/72/345005172.db2.gz AFEFCMCEDVEKPW-YVMONPNESA-N -1 1 254.311 2.227 40 10 CECBMM O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1ccccc1 ZINC000084394935 394641538 /nfs/dbraw/zinc/64/15/38/394641538.db2.gz SJWZAQBUFIDJQO-UHFFFAOYSA-N -1 1 279.299 2.167 40 10 CECBMM COCCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000575449222 329120191 /nfs/dbraw/zinc/12/01/91/329120191.db2.gz FQWFTSBOBHEYHQ-FLIBITNWSA-N -1 1 295.385 2.201 40 10 CECBMM COc1ccc(C=C/C=C2/C(=O)[N-]C(=S)NC2=O)cc1 ZINC000033716368 361783648 /nfs/dbraw/zinc/78/36/48/361783648.db2.gz ICKKPRWZHMGDPZ-IHWYPQMZSA-N -1 1 288.328 2.006 40 10 CECBMM COc1ccc(C=C/C=C2\C(=O)[N-]C(=S)NC2=O)cc1 ZINC000033716368 361783656 /nfs/dbraw/zinc/78/36/56/361783656.db2.gz ICKKPRWZHMGDPZ-IHWYPQMZSA-N -1 1 288.328 2.006 40 10 CECBMM COc1ccc(C=CC=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000033716368 361783661 /nfs/dbraw/zinc/78/36/61/361783661.db2.gz ICKKPRWZHMGDPZ-IHWYPQMZSA-N -1 1 288.328 2.006 40 10 CECBMM O=C1C(=O)[C@H](c2ccccc2)Oc2cc([O-])ccc21 ZINC000575623591 366306188 /nfs/dbraw/zinc/30/61/88/366306188.db2.gz UUDVVRALFYSADU-HNNXBMFYSA-N -1 1 254.241 2.278 40 10 CECBMM COc1c(C)c([O-])cc2c1C(=O)c1ccccc1C2=O ZINC000004104846 394455446 /nfs/dbraw/zinc/45/54/46/394455446.db2.gz NTBUBTCXACOEEC-UHFFFAOYSA-N -1 1 268.268 2.485 40 10 biogenic,in-vitro CECBMM Cc1ccc(NN=C2N=c3nc(N)[n-]c(=O)c3=N2)cc1 ZINC000104218660 292042283 /nfs/dbraw/zinc/04/22/83/292042283.db2.gz MUHHRJPYXLEUDL-VHEBQXMUSA-N -1 1 269.268 2.365 40 10 CECBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(C)c1O ZINC000038160340 343433554 /nfs/dbraw/zinc/43/35/54/343433554.db2.gz JVMOVORRKDZZSC-UXBLZVDNSA-N -1 1 290.344 2.106 40 10 CECBMM O=C1C(=O)[C@@H](c2ccccc2)Oc2cc([O-])ccc21 ZINC000575623592 366306140 /nfs/dbraw/zinc/30/61/40/366306140.db2.gz UUDVVRALFYSADU-OAHLLOKOSA-N -1 1 254.241 2.278 40 10 CECBMM Cc1cc(C=C2SC(=S)[N-]C2=O)cc(C)c1O ZINC000013140379 301035377 /nfs/dbraw/zinc/03/53/77/301035377.db2.gz NPYSSQZXRXNSQT-WEVVVXLNSA-N -1 1 265.359 2.498 40 10 CECBMM CC(NCCc1ccccc1)=C1SC(=S)[N-]C1=O ZINC000239563104 370776967 /nfs/dbraw/zinc/77/69/67/370776967.db2.gz WVHPTMMUEPAGJI-UHFFFAOYSA-N -1 1 278.402 2.198 40 10 CECBMM Nc1nc2c(c(=O)[n-]1)=NC(=NNc1ccccc1)N=2 ZINC000104218642 295369365 /nfs/dbraw/zinc/36/93/65/295369365.db2.gz NPENGZXGYSJPLZ-ZCXUNETKSA-N -1 1 255.241 2.056 40 10 CECBMM O=C([O-])c1ccccc1[C@@H]1NCCc2cc(O)c(O)cc21 ZINC000016449481 304271806 /nfs/dbraw/zinc/27/18/06/304271806.db2.gz DILLBHNRBZYDQE-HNNXBMFYSA-N -1 1 285.299 2.031 40 10 CECBMM O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1ccc(F)cc1 ZINC000006603086 283914387 /nfs/dbraw/zinc/91/43/87/283914387.db2.gz UALWORYHELWTKU-UHFFFAOYSA-N -1 1 297.289 2.306 40 10 CECBMM Cc1ccc(NC=C2SC(=S)[N-]C2=O)cc1 ZINC000109798593 344267283 /nfs/dbraw/zinc/26/72/83/344267283.db2.gz RVBSMFZUOMVPHP-TWGQIWQCSA-N -1 1 250.348 2.396 40 10 CECBMM CCOc1ccc(C=C2SC(=S)[N-]C2=O)c(O)c1 ZINC000013476295 361429555 /nfs/dbraw/zinc/42/95/55/361429555.db2.gz PAUVHHXQIMCUBA-YHYXMXQVSA-N -1 1 281.358 2.280 40 10 CECBMM CC(C)(C)OC(=O)N[C@H](C(=O)[O-])C1=CC(=S)CC=C1 ZINC000098213333 364537931 /nfs/dbraw/zinc/53/79/31/364537931.db2.gz HSPBXLGFYPFXCO-JTQLQIEISA-N -1 1 283.349 2.221 40 10 CECBMM COc1cccc(NC=C2SC(=S)[N-]C2=O)c1 ZINC000584906239 345005231 /nfs/dbraw/zinc/00/52/31/345005231.db2.gz ITOHTJQYIZVFBT-TWGQIWQCSA-N -1 1 266.347 2.096 40 10 CECBMM CC1=NN(C(=O)c2ccccc2[O-])C(=O)/C1=C/c1ccco1 ZINC000100807845 364550760 /nfs/dbraw/zinc/55/07/60/364550760.db2.gz IYHBAPMFSNXVAJ-UKTHLTGXSA-N -1 1 296.282 2.427 40 10 CECBMM [O-]c1c(O)cc(CO)c(Br)c1Br ZINC000002566077 296559090 /nfs/dbraw/zinc/55/90/90/296559090.db2.gz GKZCMEUEEFOXIJ-UHFFFAOYSA-N -1 1 297.930 2.115 40 10 in-vitro CECBMM CC/C(C)=C1\C(=O)[N-]N(c2ccc(C)c(C)c2)C1=O ZINC000000328668 361161453 /nfs/dbraw/zinc/16/14/53/361161453.db2.gz RNOURMYWFWZBHK-UKTHLTGXSA-N -1 1 258.321 2.408 40 10 CECBMM COc1ccc(NC=C2SC(=S)[N-]C2=O)cc1 ZINC000012139100 361374443 /nfs/dbraw/zinc/37/44/43/361374443.db2.gz DONOKTNUFBPKIT-TWGQIWQCSA-N -1 1 266.347 2.096 40 10 CECBMM COc1c(C=C2SC(=S)[N-]C2=O)cccc1[N+](=O)[O-] ZINC000408718423 538776297 /nfs/dbraw/zinc/77/62/97/538776297.db2.gz NRTICSIVFWNEEH-VMPITWQZSA-N -1 1 296.329 2.092 40 10 CECBMM CC(C)(C)OC(=O)N[C@@H](C(=O)[O-])C1=CC(=S)CC=C1 ZINC000098213334 364538045 /nfs/dbraw/zinc/53/80/45/364538045.db2.gz HSPBXLGFYPFXCO-SNVBAGLBSA-N -1 1 283.349 2.221 40 10 CECBMM O=C1[N-]C(=S)S/C1=C\c1cc2ccccc2oc1=O ZINC000409334759 284867811 /nfs/dbraw/zinc/86/78/11/284867811.db2.gz WAKHIZDLGSRMBX-POHAHGRESA-N -1 1 289.337 2.282 40 10 CECBMM Cc1ccccc1NC=C1SC(=S)[N-]C1=O ZINC000584906295 345005204 /nfs/dbraw/zinc/00/52/04/345005204.db2.gz WLAADCJOYYPQIV-TWGQIWQCSA-N -1 1 250.348 2.396 40 10 CECBMM CCOc1ccc(C=C2SC(=S)[N-]C2=O)c(O)c1 ZINC000003027593 361261251 /nfs/dbraw/zinc/26/12/51/361261251.db2.gz PAUVHHXQIMCUBA-BJMVGYQFSA-N -1 1 281.358 2.280 40 10 CECBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1C ZINC000001216820 291631042 /nfs/dbraw/zinc/63/10/42/291631042.db2.gz QQBRLUFHGDSFAQ-WEVVVXLNSA-N -1 1 252.364 2.131 40 10 CECBMM CCc1n[n-]c(=S)n1NCc1ccc(N(C)C)cc1 ZINC000007365404 170279163 /nfs/dbraw/zinc/27/91/63/170279163.db2.gz PCOUFULSKAPMHD-UHFFFAOYSA-N -1 1 277.397 2.313 40 10 CECBMM Cc1ccc(NN=C2N=c3nc(N)[n-]c(=O)c3=N2)cc1 ZINC000104218655 292042323 /nfs/dbraw/zinc/04/23/23/292042323.db2.gz MUHHRJPYXLEUDL-HNENSFHCSA-N -1 1 269.268 2.365 40 10 CECBMM O=C1[N-]C(=S)S/C1=C/c1ccc([N+](=O)[O-])s1 ZINC000006513160 296359713 /nfs/dbraw/zinc/35/97/13/296359713.db2.gz MKKRMSXOQAWSBY-HWKANZROSA-N -1 1 272.332 2.145 40 10 CECBMM Cc1cn(-c2ccccc2)c(C)c1/C=C1\NC(=S)[N-]C1=O ZINC000013602844 361433443 /nfs/dbraw/zinc/43/34/43/361433443.db2.gz NVSVNAILYDIIDV-ZSOIEALJSA-N -1 1 297.383 2.439 40 10 CECBMM O=C([O-])c1ccccc1[C@H]1NCCc2cc(O)c(O)cc21 ZINC000016449483 304271822 /nfs/dbraw/zinc/27/18/22/304271822.db2.gz DILLBHNRBZYDQE-OAHLLOKOSA-N -1 1 285.299 2.031 40 10 CECBMM S=c1[n-]ncn1NCc1ccc(N2CCCC2)cc1 ZINC000008418808 170335608 /nfs/dbraw/zinc/33/56/08/170335608.db2.gz YODRQQUENNXFLL-UHFFFAOYSA-N -1 1 275.381 2.285 40 10 CECBMM