smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@@H](c1nnc(-c2cccc(O)c2)[nH]1)c1ccccc1 ZINC000095533403 185006047 /nfs/dbraw/zinc/00/60/47/185006047.db2.gz WCQVGPWFRHPTPT-CYBMUJFWSA-N 0 1 266.304 2.225 40 0 CEABMN CCN1CC[NH+](Cc2cc(F)ccc2[S-])CC1 ZINC000095738818 185023890 /nfs/dbraw/zinc/02/38/90/185023890.db2.gz GTJJNDABEXOLPH-UHFFFAOYSA-N 0 1 254.374 2.252 40 0 CEABMN Cc1nnc([C@H]2C[C@H]3OCC[C@H]3N(Cc3ccoc3)C2)o1 ZINC000096041302 185068730 /nfs/dbraw/zinc/06/87/30/185068730.db2.gz XAQBJPFRYQCPPP-BFHYXJOUSA-N 0 1 289.335 2.118 40 0 CEABMN Cn1ncc2c1CN(CC1CC1)C[C@H]2COc1cccnc1 ZINC000096044664 185071261 /nfs/dbraw/zinc/07/12/61/185071261.db2.gz DJVHDSRPUZCCMX-AWEZNQCLSA-N 0 1 298.390 2.203 40 0 CEABMN Cc1ccc(CN2CCC[C@@]3(CCCC(=O)N3)C2)o1 ZINC000096049940 185074366 /nfs/dbraw/zinc/07/43/66/185074366.db2.gz SUFXQZXCARATNO-HNNXBMFYSA-N 0 1 262.353 2.223 40 0 CEABMN O=C1C[C@@H]2[C@H](CCN2Cc2ccoc2)N1c1cccnc1 ZINC000096110717 185101370 /nfs/dbraw/zinc/10/13/70/185101370.db2.gz FDXKKSVLPFZXLW-LSDHHAIUSA-N 0 1 283.331 2.054 40 0 CEABMN CCOC(=O)c1cc(N)ccc1Sc1n[nH]c(C)n1 ZINC000041633013 362044422 /nfs/dbraw/zinc/04/44/22/362044422.db2.gz BFOLCEKUBLABEW-UHFFFAOYSA-N 0 1 278.337 2.023 40 0 CEABMN CCOC(=O)c1cc(N)ccc1Sc1nc(C)n[nH]1 ZINC000041633013 362044427 /nfs/dbraw/zinc/04/44/27/362044427.db2.gz BFOLCEKUBLABEW-UHFFFAOYSA-N 0 1 278.337 2.023 40 0 CEABMN CCOC(=O)c1ccc(Sc2nc(CC)n[nH]2)c(N)c1 ZINC000070462389 363088601 /nfs/dbraw/zinc/08/86/01/363088601.db2.gz KLHYSBCNKKGWSQ-UHFFFAOYSA-N 0 1 292.364 2.277 40 0 CEABMN CCOC(=O)c1ccc(Sc2n[nH]c(CC)n2)c(N)c1 ZINC000070462389 363088607 /nfs/dbraw/zinc/08/86/07/363088607.db2.gz KLHYSBCNKKGWSQ-UHFFFAOYSA-N 0 1 292.364 2.277 40 0 CEABMN CC(=O)N1CCNC[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000072366080 363131580 /nfs/dbraw/zinc/13/15/80/363131580.db2.gz NTUZXBKONGYTSH-GFCCVEGCSA-N 0 1 272.270 2.198 40 0 CEABMN CC(C)[N@@H+](CC(=O)[O-])[C@@H]1CCN(Cc2ccccc2)C1 ZINC000079393405 363593813 /nfs/dbraw/zinc/59/38/13/363593813.db2.gz NHDQMTGXVIPCDC-OAHLLOKOSA-N 0 1 276.380 2.056 40 0 CEABMN O=C(NCc1cc(C2CC2)[nH]n1)c1nc2cc(F)ccc2[nH]1 ZINC000012143647 361374301 /nfs/dbraw/zinc/37/43/01/361374301.db2.gz AFBXLEVNFZJTCU-UHFFFAOYSA-N 0 1 299.309 2.233 40 0 CEABMN CSc1n[nH]c(NC(=S)Nc2ccccc2)n1 ZINC000016248693 361485719 /nfs/dbraw/zinc/48/57/19/361485719.db2.gz FFFFZFCGEYKZFQ-UHFFFAOYSA-N 0 1 265.367 2.336 40 0 CEABMN Cc1c2cc(F)ccc2[nH]c1C(=O)N[C@H]1CCCN(C)C1 ZINC000019565404 361544086 /nfs/dbraw/zinc/54/40/86/361544086.db2.gz VXIPIJWUFSKVMN-LBPRGKRZSA-N 0 1 289.354 2.439 40 0 CEABMN c1ccc(CN2CCc3ncnc(C4CC4)c3CC2)nc1 ZINC000096255084 364418567 /nfs/dbraw/zinc/41/85/67/364418567.db2.gz ZGLBTFWCWGYNLX-UHFFFAOYSA-N 0 1 280.375 2.350 40 0 CEABMN CCCn1nccc1CNCc1ccc(O)c(OC)c1 ZINC000256050707 190002967 /nfs/dbraw/zinc/00/29/67/190002967.db2.gz GEQYTZLTVRMZOB-UHFFFAOYSA-N 0 1 275.352 2.297 40 0 CEABMN CCCn1cc(CNCc2cnn(CC(F)F)c2C)cn1 ZINC000256052873 190004102 /nfs/dbraw/zinc/00/41/02/190004102.db2.gz OZZLUVXOAAJAIH-UHFFFAOYSA-N 0 1 297.353 2.353 40 0 CEABMN C[N@@H+](CCO)Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000257218721 190014011 /nfs/dbraw/zinc/01/40/11/190014011.db2.gz DEFJMXMOVFNJJK-UHFFFAOYSA-N 0 1 285.343 2.476 40 0 CEABMN Cc1ccc(CN2CC[C@@H](c3nccc(C)n3)C2)cn1 ZINC000257264706 190022969 /nfs/dbraw/zinc/02/29/69/190022969.db2.gz LVSOEPGIDXOKPG-OAHLLOKOSA-N 0 1 268.364 2.478 40 0 CEABMN CCOCCN1CCC[C@@H]1c1cc(NC)nc(C)n1 ZINC000257259420 190021832 /nfs/dbraw/zinc/02/18/32/190021832.db2.gz KYGTUWXKBVHHRP-CYBMUJFWSA-N 0 1 264.373 2.000 40 0 CEABMN CN1CCC[C@@H]1c1ccnc(C(=O)NCC2CCC2)c1 ZINC000257299066 190029188 /nfs/dbraw/zinc/02/91/88/190029188.db2.gz ROPNACTUHTXGMR-OAHLLOKOSA-N 0 1 273.380 2.378 40 0 CEABMN O=c1c2c(O)c3c([nH]c-2nn1-c1ccc(F)cc1)CCCC3 ZINC000008020841 285208115 /nfs/dbraw/zinc/20/81/15/285208115.db2.gz OBKVJUJESZFJNA-UHFFFAOYSA-N 0 1 299.305 2.025 40 0 CEABMN O[C@]12c3ccccc3[C@@H]1CCCC[C@H]2N1CCOCC1 ZINC000031851953 285379799 /nfs/dbraw/zinc/37/97/99/285379799.db2.gz XNHVAOFTRMYYNB-GVDBMIGSSA-N 0 1 273.376 2.246 40 0 CEABMN C[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCN1 ZINC000062666102 394569860 /nfs/dbraw/zinc/56/98/60/394569860.db2.gz IYZWWZKVKBRLOC-SECBINFHSA-N 0 1 272.270 2.139 40 0 CEABMN COC(=O)[C@@H]1CN(C)C[C@H]1c1cccc(Br)c1 ZINC000252516821 394571999 /nfs/dbraw/zinc/57/19/99/394571999.db2.gz XBPKBJLBWHOMCJ-NWDGAFQWSA-N 0 1 298.180 2.267 40 0 CEABMN CC[C@@H]([C@H](N)c1cccc(C)c1)S(=O)(=O)CC ZINC000096524977 394697283 /nfs/dbraw/zinc/69/72/83/394697283.db2.gz HSJZMKMGKGROBG-QWHCGFSZSA-N 0 1 255.383 2.208 40 0 CEABMN O=C(CN1CCCCCC1)Nc1ccc2c(c1)OCO2 ZINC000006495566 170207068 /nfs/dbraw/zinc/20/70/68/170207068.db2.gz XPCFAXVRRXJOKL-UHFFFAOYSA-N 0 1 276.336 2.230 40 0 CEABMN Nc1nc(=O)cc(Nc2ccc(Cl)c(Cl)c2)[nH]1 ZINC000008616945 170342957 /nfs/dbraw/zinc/34/29/57/170342957.db2.gz SQFJVHBOGMKABU-UHFFFAOYSA-N 0 1 271.107 2.403 40 0 CEABMN COc1ccc(N)cc1S(=O)(=O)Nc1ccccc1 ZINC000021061089 171297184 /nfs/dbraw/zinc/29/71/84/171297184.db2.gz ODHUKRBAABLLDU-UHFFFAOYSA-N 0 1 278.333 2.078 40 0 CEABMN C[C@@]1(NCc2cccc(Cl)c2)CCS(=O)(=O)C1 ZINC000035223098 172067302 /nfs/dbraw/zinc/06/73/02/172067302.db2.gz GAVLMVZZSCMHRE-GFCCVEGCSA-N 0 1 273.785 2.007 40 0 CEABMN Cc1cc(C)nc(Nc2cncc([C@@H]3CCCN3C)n2)n1 ZINC000072376199 176385244 /nfs/dbraw/zinc/38/52/44/176385244.db2.gz BVORFYARVWWPOR-ZDUSSCGKSA-N 0 1 284.367 2.394 40 0 CEABMN Cc1cn[nH]c1[C@@]1(C)CCCN(C(=O)c2cscn2)C1 ZINC000072388812 176394038 /nfs/dbraw/zinc/39/40/38/176394038.db2.gz SWLITIFKKRDNBB-AWEZNQCLSA-N 0 1 290.392 2.369 40 0 CEABMN C[C@@]1(c2ccccc2)[C@@H](N)C(=O)N1c1ccccc1 ZINC000256054630 419470429 /nfs/dbraw/zinc/47/04/29/419470429.db2.gz XCNCMEVLLHWOEV-GOEBONIOSA-N 0 1 252.317 2.276 40 0 CEABMN Cc1cn[nH]c1[C@H]1CCCCN1C(=O)c1cccn1C ZINC000257246277 302330026 /nfs/dbraw/zinc/33/00/26/302330026.db2.gz ITKLUHYHIINMJK-GFCCVEGCSA-N 0 1 272.352 2.424 40 0 CEABMN COc1ccccc1C(=O)N1CCNC[C@@H]1c1ccccc1 ZINC000062709954 524344284 /nfs/dbraw/zinc/34/42/84/524344284.db2.gz SUBCTMLXNZNNJN-MRXNPFEDSA-N 0 1 296.370 2.482 40 0 CEABMN O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1ccsc1 ZINC000008477264 343362871 /nfs/dbraw/zinc/36/28/71/343362871.db2.gz FDJHBHIIEDNTTQ-YRNVUSSQSA-N 0 1 290.344 2.153 40 0 CEABMN Cc1cccc(CO[C@H]2CSC3(CN(C)C3)C2)n1 ZINC000585105475 345005744 /nfs/dbraw/zinc/00/57/44/345005744.db2.gz XGWJKYARHLUTEB-CYBMUJFWSA-N 0 1 264.394 2.096 40 0 CEABMN Cc1cccc(OC[C@]2(O)CCN(Cc3ccncc3)C2)c1 ZINC000585269204 345009426 /nfs/dbraw/zinc/00/94/26/345009426.db2.gz LLIWZMNIMWNRSH-SFHVURJKSA-N 0 1 298.386 2.406 40 0 CEABMN O=C([O-])[C@@H]1CC[N@@H+](Cc2ccccc2Br)C1 ZINC000062134459 362712183 /nfs/dbraw/zinc/71/21/83/362712183.db2.gz KISVAKCPAFAZPV-SNVBAGLBSA-N 0 1 284.153 2.356 40 0 CEABMN Cc1cn[nH]c1[C@@H]1CCCCN1C(=O)c1cnc(C)cn1 ZINC000072385478 363132623 /nfs/dbraw/zinc/13/26/23/363132623.db2.gz JWZNZHVIBXMHDU-ZDUSSCGKSA-N 0 1 285.351 2.184 40 0 CEABMN CC[N@H+](CC(=O)[O-])C[C@H]1CCCCN1Cc1ccccc1 ZINC000079393394 363594499 /nfs/dbraw/zinc/59/44/99/363594499.db2.gz UFFJWQHYQDHPIH-MRXNPFEDSA-N 0 1 290.407 2.448 40 0 CEABMN CCCN1C(=O)c2n[nH]c(C)c2[C@H]1c1ccc(O)cc1 ZINC000006747840 361338878 /nfs/dbraw/zinc/33/88/78/361338878.db2.gz WYMGHYGBEZDVPC-CQSZACIVSA-N 0 1 271.320 2.379 40 0 CEABMN C[C@H]1CCc2n[nH]c(C(=O)NCCCc3ccccn3)c2C1 ZINC000012146901 361374466 /nfs/dbraw/zinc/37/44/66/361374466.db2.gz ILXSURZJVQFRBN-LBPRGKRZSA-N 0 1 298.390 2.292 40 0 CEABMN CC(C)c1cc([C@H]2CCC[N@H+]2CCC(=O)[O-])on1 ZINC000012398679 361382520 /nfs/dbraw/zinc/38/25/20/361382520.db2.gz GELYINTWNCRJJT-LLVKDONJSA-N 0 1 252.314 2.410 40 0 CEABMN COc1ccc(CSc2n[nH]c(=O)[nH]c2=S)cc1 ZINC000016951486 361500174 /nfs/dbraw/zinc/50/01/74/361500174.db2.gz VZPPJRKTAPIUMJ-UHFFFAOYSA-N 0 1 281.362 2.167 40 0 CEABMN COc1ccc(Nc2nc(C)nc3c2CNCC3)cc1 ZINC000019286288 361527059 /nfs/dbraw/zinc/52/70/59/361527059.db2.gz QDHBTCIVLYABAR-UHFFFAOYSA-N 0 1 270.336 2.183 40 0 CEABMN COC(=O)c1cccc(NC(=O)CN2CCCCCC2)c1 ZINC000024164313 361607419 /nfs/dbraw/zinc/60/74/19/361607419.db2.gz OVFGFFWFKJTFPJ-UHFFFAOYSA-N 0 1 290.363 2.288 40 0 CEABMN Cc1nc(-c2ncc[nH]2)cc([C@H]2CCCC[N@@H+]2C)n1 ZINC000257213421 371611461 /nfs/dbraw/zinc/61/14/61/371611461.db2.gz CHMWSGBRIUHTJU-CYBMUJFWSA-N 0 1 257.341 2.332 40 0 CEABMN Cc1nc(-c2ncc[nH]2)cc([C@H]2CCCCN2C)n1 ZINC000257213421 371611467 /nfs/dbraw/zinc/61/14/67/371611467.db2.gz CHMWSGBRIUHTJU-CYBMUJFWSA-N 0 1 257.341 2.332 40 0 CEABMN Cc1cccc(N2CCC[C@H]([N@@H+](C)Cc3c[nH]cn3)C2)n1 ZINC000257328540 371613348 /nfs/dbraw/zinc/61/33/48/371613348.db2.gz XGCSEJOMVWWDTF-HNNXBMFYSA-N 0 1 285.395 2.214 40 0 CEABMN Cc1cccc(N2CCC[C@H](N(C)Cc3c[nH]cn3)C2)n1 ZINC000257328540 371613356 /nfs/dbraw/zinc/61/33/56/371613356.db2.gz XGCSEJOMVWWDTF-HNNXBMFYSA-N 0 1 285.395 2.214 40 0 CEABMN CN1C(=O)N/C(=C/c2cc(Cl)cc(Cl)c2O)C1=O ZINC000409191910 375520415 /nfs/dbraw/zinc/52/04/15/375520415.db2.gz QBZBSLRCYXWNSZ-FPYGCLRLSA-N 0 1 287.102 2.222 40 0 CEABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)Cc2ccsc2)C1 ZINC000257223500 190014610 /nfs/dbraw/zinc/01/46/10/190014610.db2.gz DXQBEVOXEUCSHQ-GFCCVEGCSA-N 0 1 275.377 2.338 40 0 CEABMN CNc1ncccc1CN1CCC[C@H](c2ccncn2)C1 ZINC000257281403 190026577 /nfs/dbraw/zinc/02/65/77/190026577.db2.gz OOZUPSRKNYMKON-ZDUSSCGKSA-N 0 1 283.379 2.293 40 0 CEABMN O=C([O-])c1ccccc1-c1ccc(C[N@@H+]2CC[C@H](O)C2)cn1 ZINC000257292138 190027964 /nfs/dbraw/zinc/02/79/64/190027964.db2.gz QKDJYDKOJZDZKJ-ZDUSSCGKSA-N 0 1 298.342 2.013 40 0 CEABMN CC(=O)N1CCN(CC2CC2)[C@H](c2ccccc2)C1 ZINC000257338387 190036122 /nfs/dbraw/zinc/03/61/22/190036122.db2.gz YXDJWAGKOUHAJQ-INIZCTEOSA-N 0 1 258.365 2.302 40 0 CEABMN Cc1cc(N2CCN(C)CC2)ncc1[C@H](O)c1ccccc1 ZINC000072223605 394594385 /nfs/dbraw/zinc/59/43/85/394594385.db2.gz CJHXDZKNSGNKQE-GOSISDBHSA-N 0 1 297.402 2.224 40 0 CEABMN NCc1cc(Br)c(Br)o1 ZINC000050352906 394554910 /nfs/dbraw/zinc/55/49/10/394554910.db2.gz WPKYNUYQJKQQJT-UHFFFAOYSA-N 0 1 254.909 2.263 40 0 CEABMN CCN1CCN(c2ccc([C@H](O)c3ccccc3)cn2)CC1 ZINC000072225549 394595320 /nfs/dbraw/zinc/59/53/20/394595320.db2.gz BFIHRIZUPASITG-GOSISDBHSA-N 0 1 297.402 2.305 40 0 CEABMN CCN1CCN(c2ccc([C@@H](O)c3ccccc3)cn2)CC1 ZINC000072225550 394595360 /nfs/dbraw/zinc/59/53/60/394595360.db2.gz BFIHRIZUPASITG-SFHVURJKSA-N 0 1 297.402 2.305 40 0 CEABMN CC[C@@H]([C@@H](N)c1ccc(Cl)cc1)S(C)(=O)=O ZINC000096524877 394697052 /nfs/dbraw/zinc/69/70/52/394697052.db2.gz BWOXVNSBUYJWPU-QWRGUYRKSA-N 0 1 261.774 2.163 40 0 CEABMN COC(=O)[C@H]1CN(C)C[C@@H]1c1ccccc1Cl ZINC000217669268 400307730 /nfs/dbraw/zinc/30/77/30/400307730.db2.gz YVCKOEIZBOKVIO-MNOVXSKESA-N 0 1 253.729 2.158 40 0 CEABMN O=C(CSc1nc(O)cc(=O)[nH]1)c1ccc(Cl)cc1 ZINC000004853080 170030531 /nfs/dbraw/zinc/03/05/31/170030531.db2.gz ZLEHTGIDTQSUPF-UHFFFAOYSA-N 0 1 296.735 2.104 40 0 CEABMN C[C@H]1OC(=O)[C@H]2CC[C@H]3c4ccccc4CCN3[C@H]12 ZINC000005530719 170109353 /nfs/dbraw/zinc/10/93/53/170109353.db2.gz RFAUXYMFAVVSFU-SDJAHQOYSA-N 0 1 257.333 2.310 40 0 CEABMN CCS(=O)(=O)[C@H](C)[C@H](N)c1ccc(Cl)cc1 ZINC000075418394 176698519 /nfs/dbraw/zinc/69/85/19/176698519.db2.gz YRFZHFIMDNRDHX-KCJUWKMLSA-N 0 1 261.774 2.163 40 0 CEABMN CCO[C@H]1CN(Cc2ccc(C)o2)[C@@H]2CCCO[C@@H]21 ZINC000096057433 276359937 /nfs/dbraw/zinc/35/99/37/276359937.db2.gz LNYYZJFSAOSWHY-ILXRZTDVSA-N 0 1 265.353 2.356 40 0 CEABMN Cc1nnc([C@H]2C[C@@H]3CCN(Cc4ccoc4)C[C@H]3O2)[nH]1 ZINC000096046197 185071509 /nfs/dbraw/zinc/07/15/09/185071509.db2.gz OZQVXAPNDIICPT-BFHYXJOUSA-N 0 1 288.351 2.058 40 0 CEABMN Cc1nc([C@H]2C[C@@H]3CCN(Cc4ccoc4)C[C@H]3O2)n[nH]1 ZINC000096046197 185071511 /nfs/dbraw/zinc/07/15/11/185071511.db2.gz OZQVXAPNDIICPT-BFHYXJOUSA-N 0 1 288.351 2.058 40 0 CEABMN Cc1noc([C@@H]2C[C@H]3CN(Cc4ccsc4)C[C@H]3O2)n1 ZINC000096045789 185071861 /nfs/dbraw/zinc/07/18/61/185071861.db2.gz KQSVEJKDDNQWGT-RWMBFGLXSA-N 0 1 291.376 2.402 40 0 CEABMN CC(C)N1CCO[C@H]2CN(Cc3ccc(F)cc3)C[C@H]21 ZINC000096054279 185075460 /nfs/dbraw/zinc/07/54/60/185075460.db2.gz 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