smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1cccnc1 ZINC000408741948 284866448 /nfs/dbraw/zinc/86/64/48/284866448.db2.gz SYCSEZMYZZJRHS-HVOBPNNYSA-N -1 0 324.365 1.848 40 30 DDEBRM O=C([O-])COc1ccccc1C=NN1C(=O)CSC1=S ZINC000107160659 353944347 /nfs/dbraw/zinc/94/43/47/353944347.db2.gz ARBOXZDPFNCSKQ-ACAGNQJTSA-N -1 0 310.356 1.344 40 30 DDEBRM CCNC(=S)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000006205745 352116436 /nfs/dbraw/zinc/11/64/36/352116436.db2.gz BHIKKQASRJJMRW-WLRTZDKTSA-N -1 0 302.743 1.772 40 30 DDEBRM CCOC(=O)/C(C(C)=O)=C(\OC(C)=O)c1ccncc1C(=O)[O-] ZINC000001650248 285628713 /nfs/dbraw/zinc/62/87/13/285628713.db2.gz HYIGPYWWKXQDPG-SEYXRHQNSA-N -1 0 321.285 1.206 40 30 DDEBRM COC1=CC(=O)C([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)=CC1=O ZINC000001678406 406675250 /nfs/dbraw/zinc/67/52/50/406675250.db2.gz LALMIDHSHXJNPR-ZDUSSCGKSA-N -1 0 316.265 1.040 40 30 DDEBRM Cn1ccc(C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)n1 ZINC000002778511 406699563 /nfs/dbraw/zinc/69/95/63/406699563.db2.gz KRBBDVIQGCTITC-UHFFFAOYSA-N -1 0 307.169 1.869 40 30 DDEBRM Cc1cc(=O)[nH]c(SC/C(=N\[O-])c2ccc(O)cc2O)n1 ZINC000100111713 407307020 /nfs/dbraw/zinc/30/70/20/407307020.db2.gz JVBFNEPOFNGKFS-MHWRWJLKSA-N -1 0 307.331 1.460 40 30 DDEBRM N#CCOc1cccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1 ZINC000107578545 353945928 /nfs/dbraw/zinc/94/59/28/353945928.db2.gz PJGBFRQFBJPGIS-SNAWJCMRSA-N -1 0 314.257 1.044 40 30 DDEBRM CC(=O)C(=NNc1ccccc1C(=O)[O-])C(=O)C(F)(F)F ZINC000005377901 181236567 /nfs/dbraw/zinc/23/65/67/181236567.db2.gz QKPBQGKQDMFUMN-RQZCQDPDSA-N -1 0 302.208 1.873 40 30 DDEBRM N#Cc1c(N)c(C(=O)[O-])nn(-c2cccc(C(F)(F)F)c2)c1=O ZINC000001617452 406676122 /nfs/dbraw/zinc/67/61/22/406676122.db2.gz MUEXYIPTRVIPKV-UHFFFAOYSA-N -1 0 324.218 1.403 40 30 DDEBRM CCNC(=S)N/N=C/c1cccn1-c1ccc(C(=O)[O-])cc1 ZINC000033783062 352290772 /nfs/dbraw/zinc/29/07/72/352290772.db2.gz SHGGMLHCRZFWPM-LICLKQGHSA-N -1 0 316.386 1.993 40 30 DDEBRM C=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[n-]c(=O)c(=C)[nH]c1=O ZINC000014612873 406876348 /nfs/dbraw/zinc/87/63/48/406876348.db2.gz GVVVEKSVCAGUTP-GDNBJRDFSA-N -1 0 321.380 1.247 40 30 biogenic,in-vitro DDEBRM CCOC(=O)/C(C(C)=O)=C(/OC(C)=O)c1ccncc1C(=O)[O-] ZINC000031871737 406943171 /nfs/dbraw/zinc/94/31/71/406943171.db2.gz HYIGPYWWKXQDPG-OUKQBFOZSA-N -1 0 321.285 1.206 40 30 DDEBRM COc1ccc(/C=N\N=C2/NC(=O)[C@H](CC(=O)[O-])S2)cc1 ZINC000028050452 523458187 /nfs/dbraw/zinc/45/81/87/523458187.db2.gz IXAFTOCVNVDRDI-IXIHQHOXSA-N -1 0 307.331 1.091 40 30 DDEBRM C[C@H](C(=O)[O-])[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O ZINC000004537275 181120746 /nfs/dbraw/zinc/12/07/46/181120746.db2.gz ZPVDVGHNEAXSRS-JWVXARRXSA-N -1 0 317.370 1.994 40 30 DDEBRM CCNC(=S)N/N=C/c1cccn1-c1cccc(C(=O)[O-])c1 ZINC000006711505 352118269 /nfs/dbraw/zinc/11/82/69/352118269.db2.gz VKGYCZASMZFYTI-LICLKQGHSA-N -1 0 316.386 1.993 40 30 DDEBRM CS[C@@H]1C(C(=O)c2ccncc2)C(=CC(=O)[O-])C(=O)N1C ZINC000062716237 257128881 /nfs/dbraw/zinc/12/88/81/257128881.db2.gz TWFIYSAVARHWDP-CQSZACIVSA-N -1 0 306.343 1.197 40 30 DDEBRM CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)C(=O)[O-] ZINC000218080611 407513030 /nfs/dbraw/zinc/51/30/30/407513030.db2.gz MQSJZEFYMXXJQY-SGMGOOAPSA-N -1 0 309.343 1.190 40 30 DDEBRM CCCCNC(=O)N=S(=O)([O-])c1ccc(C(=O)OC)cc1 ZINC000002516835 406690642 /nfs/dbraw/zinc/69/06/42/406690642.db2.gz ZLNXHCAHLBRDBT-UHFFFAOYSA-N -1 0 314.363 1.466 40 30 DDEBRM C=CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])C1=O ZINC000409134970 418812636 /nfs/dbraw/zinc/81/26/36/418812636.db2.gz QIOJKESXSIBMAJ-UXBLZVDNSA-N -1 0 319.273 1.388 40 30 DDEBRM N#Cc1c2c(c(N)[n-]c1=O)[C@@H](c1ccccc1)C(C#N)=C(N)N2 ZINC000078549982 279498206 /nfs/dbraw/zinc/49/82/06/279498206.db2.gz JFHBAXVSCCONDE-KOLCDFICSA-N -1 0 304.313 1.103 40 30 DDEBRM CO[P@](=O)([O-])/C(C)=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000005430731 181242829 /nfs/dbraw/zinc/24/28/29/181242829.db2.gz NQRZWSXPYOXLNN-PKNBQFBNSA-N -1 0 306.280 1.439 40 30 DDEBRM Nc1nnnn1/N=C/c1cc(Cl)cc(Br)c1[O-] ZINC000016383231 182042844 /nfs/dbraw/zinc/04/28/44/182042844.db2.gz QBDDWEMXJVCHCW-KGVSQERTSA-N -1 0 317.534 1.259 40 30 DDEBRM CCN1C(=O)C(=CC(=O)[O-])C(C(=O)c2ccccn2)[C@H]1SC ZINC000062716339 257129015 /nfs/dbraw/zinc/12/90/15/257129015.db2.gz BSWIQNLHIWTUOO-OAHLLOKOSA-N -1 0 320.370 1.587 40 30 DDEBRM C=CCOC(=O)NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000014632659 406876263 /nfs/dbraw/zinc/87/62/63/406876263.db2.gz OSIUYHBPBBOKMJ-SNVBAGLBSA-N -1 0 316.354 1.657 40 30 DDEBRM C=CCn1nc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)[O-])c1=O ZINC000225963600 407613668 /nfs/dbraw/zinc/61/36/68/407613668.db2.gz OCUKJULGLIGEDY-UHFFFAOYSA-N -1 0 301.258 1.703 40 30 DDEBRM CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCC(=O)[O-] ZINC000005652023 181268118 /nfs/dbraw/zinc/26/81/18/181268118.db2.gz PQMYPUHARJJFQU-WDZFZDKYSA-N -1 0 305.286 1.865 40 30 DDEBRM CC(C)(C)OC(=O)N[C@H](C(=O)[O-])[C@H](O)c1ccc(C#N)cc1 ZINC000036040090 182793999 /nfs/dbraw/zinc/79/39/99/182793999.db2.gz ANKVSTYQCCCVHX-NWDGAFQWSA-N -1 0 306.318 1.570 40 30 DDEBRM CCc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)[O-])cc1 ZINC000062716243 257128853 /nfs/dbraw/zinc/12/88/53/257128853.db2.gz XAVPUZCJCCNXIM-GFCCVEGCSA-N -1 0 314.341 1.180 40 30 DDEBRM COc1ccc(/C=N/C2=NNC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000000031921 180672470 /nfs/dbraw/zinc/67/24/70/180672470.db2.gz OWNGXBFIRHMHMO-FBWGLTFQSA-N -1 0 307.331 1.091 40 30 DDEBRM CCOC(=O)C1=C(C)NC(=Cc2ccccc2C(=O)[O-])C1=O ZINC000108085889 353947451 /nfs/dbraw/zinc/94/74/51/353947451.db2.gz VMVZFXPFPFXRBX-WQLSENKSSA-N -1 0 301.298 1.735 40 30 DDEBRM CC(=O)NC1C(=O)N=C(SCc2ccccc2C#N)N=C1[O-] ZINC000018167469 182095632 /nfs/dbraw/zinc/09/56/32/182095632.db2.gz UNHZXYIKSKDVBB-UHFFFAOYSA-N -1 0 316.342 1.598 40 30 DDEBRM CC1(C)OC2=C(C[C@H]1S(=O)(=O)[O-])C(=O)C(=O)c1ccccc12 ZINC000004974720 281401353 /nfs/dbraw/zinc/40/13/53/281401353.db2.gz FPVRRLQVZHMBFE-LLVKDONJSA-N -1 0 322.338 1.618 40 30 DDEBRM Cc1ccc(S(=O)([O-])=NC(=O)NCCc2c[nH]cn2)cc1 ZINC000005929545 181297477 /nfs/dbraw/zinc/29/74/77/181297477.db2.gz FQSKBIRASYBLEL-UHFFFAOYSA-N -1 0 308.363 1.153 40 30 DDEBRM N#Cc1cccc(Nc2cc(C3CC3)nc(NCC(=O)[O-])n2)c1 ZINC000329024430 410057109 /nfs/dbraw/zinc/05/71/09/410057109.db2.gz OZVHGNGSYRWICP-UHFFFAOYSA-N -1 0 309.329 1.310 40 30 DDEBRM NS(=O)(=O)c1ccc([O-])c(/N=C/c2ccc(O)cc2O)c1 ZINC000255188448 222250034 /nfs/dbraw/zinc/25/00/34/222250034.db2.gz JXKMQNXGOWXTSY-VIZOYTHASA-N -1 0 308.315 1.201 40 30 DDEBRM CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)C(=O)[O-])cc1 ZINC000218386811 257130805 /nfs/dbraw/zinc/13/08/05/257130805.db2.gz CXLBQDBPTAMHHR-NFAWXSAZSA-N -1 0 307.371 1.744 40 30 DDEBRM CCn1c(=O)c(/C=N/CC(OC)OC)c([O-])c2ccccc21 ZINC000008203224 406781944 /nfs/dbraw/zinc/78/19/44/406781944.db2.gz WFMKSDRJEYCXDY-RQZCQDPDSA-N -1 0 304.346 1.765 40 30 DDEBRM COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CC(=O)[O-] ZINC000036619618 406981313 /nfs/dbraw/zinc/98/13/13/406981313.db2.gz PHAALMDWLFEWJP-ZDUSSCGKSA-N -1 0 305.286 1.064 40 30 DDEBRM C=CCNC(=O)c1cnc([N-]S(=O)(=O)c2ccccc2)nc1 ZINC000408532744 418810071 /nfs/dbraw/zinc/81/00/71/418810071.db2.gz OSDCDKIDLDQIRO-UHFFFAOYSA-N -1 0 318.358 1.193 40 30 DDEBRM CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)C(=O)[O-] ZINC000252517056 257106558 /nfs/dbraw/zinc/10/65/58/257106558.db2.gz ZEBIXMOSITZGEQ-LOWVWBTDSA-N -1 0 313.762 1.835 40 30 DDEBRM CCN1C(=O)C(=CC(=O)[O-])C(C(=O)c2cccnc2)[C@@H]1SC ZINC000062716342 257128659 /nfs/dbraw/zinc/12/86/59/257128659.db2.gz JYUHFPGJCOHWHV-HNNXBMFYSA-N -1 0 320.370 1.587 40 30 DDEBRM O=C([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccn1 ZINC000000097337 406621202 /nfs/dbraw/zinc/62/12/02/406621202.db2.gz SVWVHFFBQLSBPG-UHFFFAOYSA-N -1 0 307.287 1.683 40 30 DDEBRM CC[C@H](/C(=N/[O-])c1cccc([N+](=O)[O-])c1)S(=O)(=O)CC ZINC000096524604 407274360 /nfs/dbraw/zinc/27/43/60/407274360.db2.gz RHWHQJMOPFVIML-GXZRWPEMSA-N -1 0 300.336 1.986 40 30 DDEBRM CCOC(=O)[C@@]([O-])(ON=C(N)c1ccccc1)C(F)(F)F ZINC000004474600 539029209 /nfs/dbraw/zinc/02/92/09/539029209.db2.gz ACOJUUAZNZBSGD-LLVKDONJSA-N -1 0 306.240 1.138 40 30 DDEBRM O=C([O-])[C@@H]1CS[C@H](c2ccccc2O)N1C(=O)CCS ZINC000003814177 181046313 /nfs/dbraw/zinc/04/63/13/181046313.db2.gz BSHDUMDXSRLRBI-JOYOIKCWSA-N -1 0 313.400 1.739 40 30 in-man DDEBRM C=CCN1CCN(C(=O)CCC(=O)[O-])Cc2ccc(C)nc21 ZINC000096260865 407258469 /nfs/dbraw/zinc/25/84/69/407258469.db2.gz VJRAGDGGTKNZQF-UHFFFAOYSA-N -1 0 303.362 1.589 40 30 DDEBRM C[C@H](S)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-] ZINC000004775701 181150138 /nfs/dbraw/zinc/15/01/38/181150138.db2.gz AENCNASUMGVVEB-CDUCUWFYSA-N -1 0 301.280 1.686 40 30 DDEBRM O=C([O-])COc1ccccc1CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000408909659 418811890 /nfs/dbraw/zinc/81/18/90/418811890.db2.gz HYFGCCLYZMLZON-APSNUPSMSA-N -1 0 316.273 1.899 40 30 DDEBRM CCN1C(=O)C(=CC(=O)[O-])C(C(=O)c2ccccn2)[C@@H]1SC ZINC000062716340 257128802 /nfs/dbraw/zinc/12/88/02/257128802.db2.gz BSWIQNLHIWTUOO-HNNXBMFYSA-N -1 0 320.370 1.587 40 30 DDEBRM CC(C)(C)OC(=O)N1CCC(n2cc(C#N)c(=O)[n-]c2=O)CC1 ZINC000409437600 563564873 /nfs/dbraw/zinc/56/48/73/563564873.db2.gz AHWIODMSIDAMOM-UHFFFAOYSA-N -1 0 320.349 1.393 40 30 DDEBRM CCC1N=NC(=S)N1N=Cc1ccc(OCC(=O)[O-])cc1 ZINC000006684807 256520372 /nfs/dbraw/zinc/52/03/72/256520372.db2.gz XBQJBWWALPUPJB-VGOFMYFVSA-N -1 0 306.347 1.475 40 30 DDEBRM CCNC(=S)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000409372479 285581393 /nfs/dbraw/zinc/58/13/93/285581393.db2.gz LGSPYZJVZLCGMF-LFYBBSHMSA-N -1 0 313.295 1.027 40 30 DDEBRM CCCCn1c2ccccc2c2c(c1=O)C(=O)/C(=N/[O-])C(=O)O2 ZINC000006398170 406739405 /nfs/dbraw/zinc/73/94/05/406739405.db2.gz MKCKVJNQZRDTEJ-ATVHPVEESA-N -1 0 314.297 1.734 40 30 DDEBRM C[C@@H]1O[C@H](CC(=O)[O-])CC2=C1C(=O)c1c(O)cccc1C2=O ZINC000001559601 297648155 /nfs/dbraw/zinc/64/81/55/297648155.db2.gz ZCJHPTKRISJQTN-YUMQZZPRSA-N -1 0 302.282 1.720 40 30 DDEBRM Oc1ccccc1/C=N/NC(=S)N/N=C/c1ccccc1O ZINC000001682125 406674461 /nfs/dbraw/zinc/67/44/61/406674461.db2.gz IPCADHRTCDSGLW-CZCYGEDCSA-N -1 0 314.370 1.930 40 30 DDEBRM CSCCCNC(=O)N=S(=O)([O-])c1ccc(C)cc1 ZINC000001726553 525443469 /nfs/dbraw/zinc/44/34/69/525443469.db2.gz QHASMUPCEGPUCH-UHFFFAOYSA-N -1 0 302.421 1.940 40 30 DDEBRM CCc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)[O-])S2)cc1 ZINC000003095120 406710295 /nfs/dbraw/zinc/71/02/95/406710295.db2.gz ZJBUJHKCXJZNDR-UXYFDLPDSA-N -1 0 305.359 1.645 40 30 DDEBRM C/C(=N/N=C1\NC(=O)[C@H](CC(=O)[O-])S1)c1ccc(C)cc1 ZINC000009189433 406804360 /nfs/dbraw/zinc/80/43/60/406804360.db2.gz IVSAGKFBYKIPEQ-RCEBRVLHSA-N -1 0 305.359 1.781 40 30 DDEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccnc3)C2=O)cc1 ZINC000408526433 418810079 /nfs/dbraw/zinc/81/00/79/418810079.db2.gz ATOMEBCQZFHKEL-AWEZNQCLSA-N -1 0 322.324 1.992 40 30 DDEBRM CCOc1ccc(Br)cc1CN=Nc1nnn[n-]1 ZINC000006790865 181389802 /nfs/dbraw/zinc/38/98/02/181389802.db2.gz GHMRSZMKUJXWSL-WUXMJOGZSA-N -1 0 311.143 1.807 40 30 DDEBRM CS[C@@H]1C(C(=O)c2ccccn2)C(=CC(=O)[O-])C(=O)N1C ZINC000062716233 257129190 /nfs/dbraw/zinc/12/91/90/257129190.db2.gz JPUCYPZSQWFTKK-CQSZACIVSA-N -1 0 306.343 1.197 40 30 DDEBRM C[C@@H]1O[C@@H](CC(=O)[O-])CC2=C1C(=O)c1c(O)cccc1C2=O ZINC000001559602 406673037 /nfs/dbraw/zinc/67/30/37/406673037.db2.gz ZCJHPTKRISJQTN-JGVFFNPUSA-N -1 0 302.282 1.720 40 30 in-man DDEBRM C[C@H]1COc2c(CC#N)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000021298300 406888959 /nfs/dbraw/zinc/88/89/59/406888959.db2.gz QUJCKRUSTOSCPX-ZETCQYMHSA-N -1 0 302.261 1.858 40 30 DDEBRM CCN1C(=O)C(=CC(=O)[O-])C(C(=O)c2ccncc2)[C@H]1SC ZINC000062716343 257128807 /nfs/dbraw/zinc/12/88/07/257128807.db2.gz LCEPXJLYNFOAEM-OAHLLOKOSA-N -1 0 320.370 1.587 40 30 DDEBRM COc1ccc(/C=C2\CN(CCCC(=O)[O-])C(=O)C2=O)cc1 ZINC000001725290 406679140 /nfs/dbraw/zinc/67/91/40/406679140.db2.gz OINKBONQZUNQFI-FMIVXFBMSA-N -1 0 303.314 1.355 40 30 DDEBRM O=C(N[C@@H](C(=O)NO)[C@H](NO)c1ccccc1)c1ccccc1 ZINC000004522198 181119562 /nfs/dbraw/zinc/11/95/62/181119562.db2.gz AFFHPTMDJNPBLI-ZIAGYGMSSA-N -1 0 315.329 1.011 40 30 DDEBRM O=C(C=Cc1ccccc1)CCc1c([O-])[nH]c(=S)[nH]c1=O ZINC000016958185 182066601 /nfs/dbraw/zinc/06/66/01/182066601.db2.gz RSNCIBMHZXGTTK-VOTSOKGWSA-N -1 0 302.355 1.196 40 30 DDEBRM CCc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)[O-])cc1 ZINC000103594166 257121872 /nfs/dbraw/zinc/12/18/72/257121872.db2.gz XAVPUZCJCCNXIM-LBPRGKRZSA-N -1 0 314.341 1.180 40 30 DDEBRM Cc1cc([N+](=O)[O-])cc(/C=N/CCCN2CCOCC2)c1[O-] ZINC000006233166 406739017 /nfs/dbraw/zinc/73/90/17/406739017.db2.gz KGLZVKMUJQQTBI-LFIBNONCSA-N -1 0 307.350 1.750 40 30 DDEBRM CC[C@@H](/C(=N/[O-])c1ccc([N+](=O)[O-])cc1)S(=O)(=O)CC ZINC000096524597 407274253 /nfs/dbraw/zinc/27/42/53/407274253.db2.gz JCHQKPIIXCKJAZ-UMAGAQSHSA-N -1 0 300.336 1.986 40 30 DDEBRM O=C([O-])COc1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000409339638 418812838 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