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](c1n[nH]c(-c2cccc(O)c2)n1)c1ccccc1 ZINC000095533403 185006045 /nfs/dbraw/zinc/00/60/45/185006045.db2.gz WCQVGPWFRHPTPT-CYBMUJFWSA-N 0 0 266.304 2.225 40 0 CEABRN CC[NH+]1CCN(Cc2cc(F)ccc2[S-])CC1 ZINC000095738818 185023889 /nfs/dbraw/zinc/02/38/89/185023889.db2.gz GTJJNDABEXOLPH-UHFFFAOYSA-N 0 0 254.374 2.252 40 0 CEABRN COC(=O)C(=O)c1cccc(OC(F)(F)C(F)F)c1 ZINC000095740256 185025041 /nfs/dbraw/zinc/02/50/41/185025041.db2.gz SPXVDAPOCYAXKE-UHFFFAOYSA-N 0 0 280.173 2.279 40 0 CEABRN Cc1cc(NCCCc2ccccc2)n2ncnc2n1 ZINC000032533600 361741790 /nfs/dbraw/zinc/74/17/90/361741790.db2.gz WKMKXAJEUIARKZ-UHFFFAOYSA-N 0 0 267.336 2.477 40 0 CEABRN C[C@H]1C[C@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2O1 ZINC000096045909 185071790 /nfs/dbraw/zinc/07/17/90/185071790.db2.gz UUDGNKRRKRXGHS-GVXVVHGQSA-N 0 0 265.378 2.317 40 0 CEABRN C[C@H]1C[C@H]2CN(C(=O)Cc3ccc(F)cc3)CC[C@@H]2O1 ZINC000096045913 185071851 /nfs/dbraw/zinc/07/18/51/185071851.db2.gz UDAHPSMSBJOEEO-WHOFXGATSA-N 0 0 277.339 2.394 40 0 CEABRN Cc1nc(CN2CCC3(CCCC(=O)N3)CC2)cs1 ZINC000096047389 185072849 /nfs/dbraw/zinc/07/28/49/185072849.db2.gz IABSXGAGZQXRAL-UHFFFAOYSA-N 0 0 279.409 2.086 40 0 CEABRN O=C1[C@H]2CN(Cc3nccs3)C[C@H]2CN1c1ccccc1 ZINC000096053578 185073861 /nfs/dbraw/zinc/07/38/61/185073861.db2.gz OHYFPUCVDPFUIH-JSGCOSHPSA-N 0 0 299.399 2.238 40 0 CEABRN O=C(Cc1cccs1)N1CC[C@]2(CCCO2)C1 ZINC000096051022 185075110 /nfs/dbraw/zinc/07/51/10/185075110.db2.gz WZSZGAAOIIKUBQ-CYBMUJFWSA-N 0 0 251.351 2.072 40 0 CEABRN CCOC[C@@H]1Cn2ccnc2CN(Cc2ccc(C)o2)C1 ZINC000096059121 185078820 /nfs/dbraw/zinc/07/88/20/185078820.db2.gz RMKUJQHYZVTFLJ-AWEZNQCLSA-N 0 0 289.379 2.453 40 0 CEABRN c1ccc(CN2CCO[C@H]3[C@H](OCC4CC4)CC[C@@H]32)nc1 ZINC000096057890 185079528 /nfs/dbraw/zinc/07/95/28/185079528.db2.gz LXUJNCWOCDAKNM-GVDBMIGSSA-N 0 0 288.391 2.240 40 0 CEABRN COC[C@@H]1CN(Cc2cccs2)Cc2nn(C)cc21 ZINC000096060349 185079917 /nfs/dbraw/zinc/07/99/17/185079917.db2.gz YLAGXALUKVBDKA-NSHDSACASA-N 0 0 277.393 2.227 40 0 CEABRN CCOC[C@@H]1CN(Cc2ccoc2)Cc2cnn(C)c21 ZINC000096060054 185080677 /nfs/dbraw/zinc/08/06/77/185080677.db2.gz ATSUIWWMLSAUPR-AWEZNQCLSA-N 0 0 275.352 2.149 40 0 CEABRN Cc1nc(CN2CCc3onc(CN(C)C)c3C2)cs1 ZINC000096084811 185092572 /nfs/dbraw/zinc/09/25/72/185092572.db2.gz FCRGHEALBWXONI-UHFFFAOYSA-N 0 0 292.408 2.059 40 0 CEABRN CCO[C@@H]1CO[C@]2(C1)CCCN(C(=O)Cc1ccco1)C2 ZINC000096107471 185100124 /nfs/dbraw/zinc/10/01/24/185100124.db2.gz NDHYCFSXWYAAJN-HOCLYGCPSA-N 0 0 293.363 2.009 40 0 CEABRN O=C(c1cccc(N2CCCC2=O)c1)N1CCCCC1 ZINC000036140845 361831721 /nfs/dbraw/zinc/83/17/21/361831721.db2.gz HEMSKRHGURHLOY-UHFFFAOYSA-N 0 0 272.348 2.440 40 0 CEABRN CCOC(=O)Cc1csc(NC(=S)SC)n1 ZINC000036644061 361849019 /nfs/dbraw/zinc/84/90/19/361849019.db2.gz BEYAVOGUVSUICU-UHFFFAOYSA-N 0 0 276.408 2.309 40 0 CEABRN CCOC(=O)C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000036374160 361843460 /nfs/dbraw/zinc/84/34/60/361843460.db2.gz ISFYLIKYQATEJR-SNVBAGLBSA-N 0 0 257.330 2.339 40 0 CEABRN Fc1cc(I)cnc1Cl ZINC000036428413 361846664 /nfs/dbraw/zinc/84/66/64/361846664.db2.gz AQWFITTVERKBNT-UHFFFAOYSA-N 0 0 257.433 2.479 40 0 CEABRN CN(C)c1nccc(CNc2nnc(C(C)(C)C)s2)n1 ZINC000678828947 539200080 /nfs/dbraw/zinc/20/00/80/539200080.db2.gz MSTJEHLBRBEKIE-UHFFFAOYSA-N 0 0 292.412 2.304 40 0 CEABRN CCOC(=O)c1cc(N)ccc1Sc1nnc(C)[nH]1 ZINC000041633013 362044413 /nfs/dbraw/zinc/04/44/13/362044413.db2.gz BFOLCEKUBLABEW-UHFFFAOYSA-N 0 0 278.337 2.023 40 0 CEABRN CCOC(=O)c1cn(CC(F)F)nc1Br ZINC000408717640 539289176 /nfs/dbraw/zinc/28/91/76/539289176.db2.gz LOPZNXFUQGILGA-UHFFFAOYSA-N 0 0 283.072 2.087 40 0 CEABRN CC(=O)[C@H]1CC(=O)c2c(O)ccc(Br)c2C1 ZINC000044137291 362150129 /nfs/dbraw/zinc/15/01/29/362150129.db2.gz IUJXLOWSXNDTKO-SSDOTTSWSA-N 0 0 283.121 2.489 40 0 CEABRN CN1CCN(C(=O)CSCc2ccccc2Cl)CC1 ZINC000008091766 343360691 /nfs/dbraw/zinc/36/06/91/343360691.db2.gz KANXXHCEIGJUNF-UHFFFAOYSA-N 0 0 298.839 2.347 40 0 CEABRN [NH3+][C@@H](CC(=O)[O-])c1cnc(Nc2ccccc2Cl)nc1 ZINC000008730950 343362880 /nfs/dbraw/zinc/36/28/80/343362880.db2.gz JPXYMMSBUXYDBR-JTQLQIEISA-N 0 0 292.726 2.348 40 0 CEABRN C=Cn1nnc(NC(=O)c2cc3ccccc3cc2OC)n1 ZINC000010119624 343363862 /nfs/dbraw/zinc/36/38/62/343363862.db2.gz BZGLHDGSXSXKEF-UHFFFAOYSA-N 0 0 295.302 2.188 40 0 CEABRN CCOC(=O)c1c(C)nn(-c2cccc(N)c2)c1C ZINC000033967167 343418156 /nfs/dbraw/zinc/41/81/56/343418156.db2.gz YTHYYESEEOQBRQ-UHFFFAOYSA-N 0 0 259.309 2.248 40 0 CEABRN CCOCCCNC(=O)CCc1ccccc1F ZINC000047340208 362204497 /nfs/dbraw/zinc/20/44/97/362204497.db2.gz MRRJUJMOMPWHSS-UHFFFAOYSA-N 0 0 253.317 2.301 40 0 CEABRN Cc1ccccc1-n1nc(C(N)=O)nc1-c1ccccc1 ZINC000039402701 343436081 /nfs/dbraw/zinc/43/60/81/343436081.db2.gz NMUGETNMBUETBX-UHFFFAOYSA-N 0 0 278.315 2.342 40 0 CEABRN CS(=O)(=O)N1CCC[C@H]1c1nc2ccccc2s1 ZINC000052782060 343565409 /nfs/dbraw/zinc/56/54/09/343565409.db2.gz QXCNKYBXMKJGTC-JTQLQIEISA-N 0 0 282.390 2.393 40 0 CEABRN Cc1ccc(C(=O)N2CCC(C(=O)NC3CC3)CC2)cc1 ZINC000056004627 343612603 /nfs/dbraw/zinc/61/26/03/343612603.db2.gz FIIJZUUWOXXRMU-UHFFFAOYSA-N 0 0 286.375 2.126 40 0 CEABRN C=CC(=O)NC[C@]1(C)C[C@H](NC(=O)C=C)CC(C)(C)C1 ZINC000059651431 343653992 /nfs/dbraw/zinc/65/39/92/343653992.db2.gz YIXAJVKRFREWMG-MLGOLLRUSA-N 0 0 278.396 2.176 40 0 CEABRN CCCCNC(=O)C(=O)Nc1ccc(Br)cc1 ZINC000048489949 362278281 /nfs/dbraw/zinc/27/82/81/362278281.db2.gz OBOGIWZIRNGGTF-UHFFFAOYSA-N 0 0 299.168 2.304 40 0 CEABRN Cc1nc2cnc(Cl)nc2n1Cc1ccccn1 ZINC000096311489 344239565 /nfs/dbraw/zinc/23/95/65/344239565.db2.gz KBSZSMSFUBDUFO-UHFFFAOYSA-N 0 0 259.700 2.231 40 0 CEABRN O=S(=O)(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@H]1CO ZINC000169543802 344481826 /nfs/dbraw/zinc/48/18/26/344481826.db2.gz VOHWGOAMODGVBH-PMPSAXMXSA-N 0 0 288.368 2.235 40 0 CEABRN O=C(c1nc2ccccc2[nH]1)[C@@H](O)c1nc2ccccc2[nH]1 ZINC000207701162 344529256 /nfs/dbraw/zinc/52/92/56/344529256.db2.gz JULGGXQUFYGQEY-CYBMUJFWSA-N 0 0 292.298 2.356 40 0 CEABRN N#Cc1cnccc1Nc1ccc2c(c1)OCCCO2 ZINC000399623453 344858560 /nfs/dbraw/zinc/85/85/60/344858560.db2.gz ZPVPNXULCPUWMF-UHFFFAOYSA-N 0 0 267.288 2.280 40 0 CEABRN CCc1[nH]nc(C(F)(F)F)c1CCC(=O)OC ZINC000409442389 344889528 /nfs/dbraw/zinc/88/95/28/344889528.db2.gz ZFQYYVIEIDULQP-UHFFFAOYSA-N 0 0 250.220 2.097 40 0 CEABRN O=C([O-])[C@@H](COCc1ccccc1)[NH2+]Cc1ccccc1 ZINC000224556104 539421706 /nfs/dbraw/zinc/42/17/06/539421706.db2.gz FVRIECPGKNPENC-MRXNPFEDSA-N 0 0 285.343 2.446 40 0 CEABRN CCC(=O)N1CCC[C@H]1c1cn2cccc2c(NC)n1 ZINC000585178004 345009468 /nfs/dbraw/zinc/00/94/68/345009468.db2.gz RDZXIYHSSRUHRL-LBPRGKRZSA-N 0 0 272.352 2.450 40 0 CEABRN O=C(/C=C/c1ccccc1)N1CC[C@]2(CCCO2)C(=O)C1 ZINC000585289632 345010565 /nfs/dbraw/zinc/01/05/65/345010565.db2.gz SUKYVHTWMOJMTP-IWAYRVGRSA-N 0 0 285.343 2.050 40 0 CEABRN COc1ccccc1CNCC(=O)NCc1ccc(C)cc1 ZINC000057466994 362581438 /nfs/dbraw/zinc/58/14/38/362581438.db2.gz GGPDDTCGJZHJEP-UHFFFAOYSA-N 0 0 298.386 2.410 40 0 CEABRN Cc1nnc(SCC(=O)Nc2ccccc2F)o1 ZINC000059216380 362646890 /nfs/dbraw/zinc/64/68/90/362646890.db2.gz XNVJJCVQSZGKEM-UHFFFAOYSA-N 0 0 267.285 2.248 40 0 CEABRN O=C1C=C(Br)C(=O)N1c1cccc(Cl)c1 ZINC000059504817 362649505 /nfs/dbraw/zinc/64/95/05/362649505.db2.gz WACKAKJEEBYGON-UHFFFAOYSA-N 0 0 286.512 2.492 40 0 CEABRN CC(C)(C)C(=O)NCc1cccc(CN2CCOCC2)c1 ZINC000058459177 362630463 /nfs/dbraw/zinc/63/04/63/362630463.db2.gz KNSDACIAEGXJOO-UHFFFAOYSA-N 0 0 290.407 2.181 40 0 CEABRN Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cn2)nc1 ZINC000062701837 362721255 /nfs/dbraw/zinc/72/12/55/362721255.db2.gz GFIGGQBFNAEXSJ-UHFFFAOYSA-N 0 0 284.319 2.061 40 0 CEABRN CC(=O)N1CC[C@@]2(C(=O)Nc3cccc4c3CCC4)C[C@H]2C1 ZINC000063528067 362768317 /nfs/dbraw/zinc/76/83/17/362768317.db2.gz LZKRCTHVRWYGHK-KBXCAEBGSA-N 0 0 298.386 2.372 40 0 CEABRN CC(C)(C)OC(=O)N[C@]12CC[C@H](C[C@@H]1O)C2(C)C ZINC000109275026 186246575 /nfs/dbraw/zinc/24/65/75/186246575.db2.gz XBGHOXTXZUYKJX-ISTVAULSSA-N 0 0 255.358 2.451 40 0 CEABRN C[C@@H]1CCCCN1c1ccc(-n2cnnc2)cc1N ZINC000070461776 363088290 /nfs/dbraw/zinc/08/82/90/363088290.db2.gz WMIUNYRGFRRSPK-LLVKDONJSA-N 0 0 257.341 2.228 40 0 CEABRN CCOC(=O)c1ccc(Sc2nnc(CC)[nH]2)c(N)c1 ZINC000070462389 363088597 /nfs/dbraw/zinc/08/85/97/363088597.db2.gz KLHYSBCNKKGWSQ-UHFFFAOYSA-N 0 0 292.364 2.277 40 0 CEABRN C[C@]1(C(=O)NC2CCCC2)CCCN(c2ncccn2)C1 ZINC000072356767 363130730 /nfs/dbraw/zinc/13/07/30/363130730.db2.gz LJVCQQOONRIBKA-INIZCTEOSA-N 0 0 288.395 2.142 40 0 CEABRN Cc1nccc(C2(C)CCN(c3cnccn3)CC2)n1 ZINC000072381000 363131874 /nfs/dbraw/zinc/13/18/74/363131874.db2.gz ZRFPTSBDZBTGNK-UHFFFAOYSA-N 0 0 269.352 2.133 40 0 CEABRN Cn1ncc(-c2ccc(Br)cc2)c1N ZINC000042413637 282816068 /nfs/dbraw/zinc/81/60/68/282816068.db2.gz DBPJOQVOJYCZHP-UHFFFAOYSA-N 0 0 252.115 2.432 40 0 CEABRN O=Cc1ccc(F)cc1I ZINC000075629556 363479499 /nfs/dbraw/zinc/47/94/99/363479499.db2.gz 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KOGBIXBRVYEREM-UHFFFAOYSA-N 0 0 276.288 2.352 40 0 CEABRN O=C(C1=NNC[C@H]1c1ccccc1)[C@@H]1O[C@H]1c1ccccc1 ZINC000000541672 361185902 /nfs/dbraw/zinc/18/59/02/361185902.db2.gz VGLKWFIRMLZXIE-WBAXXEDZSA-N 0 0 292.338 2.439 40 0 CEABRN CCn1nnc(NC(=O)/C=C/c2ccc(C(C)C)cc2)n1 ZINC000000557555 361186715 /nfs/dbraw/zinc/18/67/15/361186715.db2.gz XZSBGIUYJNLVEW-JXMROGBWSA-N 0 0 285.351 2.468 40 0 CEABRN CCOC(=O)[C@H]1CCCN(C(=S)c2ccccc2O)C1 ZINC000001442030 361206431 /nfs/dbraw/zinc/20/64/31/361206431.db2.gz TVDLXPIQVOPWCD-NSHDSACASA-N 0 0 293.388 2.343 40 0 CEABRN Cc1nnc(NC(=O)COc2ccccc2C)s1 ZINC000000362635 361165976 /nfs/dbraw/zinc/16/59/76/361165976.db2.gz MVAGAWWQBMLFPA-UHFFFAOYSA-N 0 0 263.322 2.172 40 0 CEABRN COc1cccc2c1[C@]1(O)[C@H]2CCCC12OCCCO2 ZINC000001634671 361213217 /nfs/dbraw/zinc/21/32/17/361213217.db2.gz NEAGRBNXXQPCDX-BLLLJJGKSA-N 0 0 276.332 2.297 40 0 CEABRN CCN(CC)C(=O)C1CCN(C(=O)c2ccccc2)CC1 ZINC000001675093 361216063 /nfs/dbraw/zinc/21/60/63/361216063.db2.gz LSMHDPQURDDMBU-UHFFFAOYSA-N 0 0 288.391 2.407 40 0 CEABRN Nc1cc(Oc2ccc(Br)cc2)nc(N)n1 ZINC000001684919 361217414 /nfs/dbraw/zinc/21/74/14/361217414.db2.gz CKCDXQZZVMZBPO-UHFFFAOYSA-N 0 0 281.113 2.196 40 0 CEABRN CSc1ccccc1C(=S)N1CCOCC1 ZINC000001711746 361218800 /nfs/dbraw/zinc/21/88/00/361218800.db2.gz HQMPRAPUNUBYKQ-UHFFFAOYSA-N 0 0 253.392 2.416 40 0 CEABRN COc1ccc(C(C)=O)cc1CCCOC(C)=O ZINC000001700842 361218852 /nfs/dbraw/zinc/21/88/52/361218852.db2.gz UNCTXPKSHOSEQB-UHFFFAOYSA-N 0 0 250.294 2.394 40 0 CEABRN CCCCNC(=O)CS(=O)(=O)c1ccc(Cl)cc1 ZINC000001726986 361219593 /nfs/dbraw/zinc/21/95/93/361219593.db2.gz NUVQCTLRBODHTR-UHFFFAOYSA-N 0 0 289.784 2.030 40 0 CEABRN Cc1ccc([C@@H]([NH3+])CC(=O)[O-])c(Br)c1 ZINC000003678213 361288223 /nfs/dbraw/zinc/28/82/23/361288223.db2.gz XDVBXLKMFJDECX-VIFPVBQESA-N 0 0 258.115 2.232 40 0 CEABRN [NH3+][C@H](Cc1ccccc1OCc1ccccc1)C(=O)[O-] ZINC000003679859 361288852 /nfs/dbraw/zinc/28/88/52/361288852.db2.gz RVKGUGAAFHVRLA-CQSZACIVSA-N 0 0 271.316 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DIKDEKGDGSGMJW-HNNXBMFYSA-N 0 0 290.407 2.382 40 0 CEABRN CC(C)[C@@H](C)NS(=O)(=O)Cc1ccccc1F ZINC000225208377 370287158 /nfs/dbraw/zinc/28/71/58/370287158.db2.gz CRRBHQPCIKEIEH-SNVBAGLBSA-N 0 0 259.346 2.290 40 0 CEABRN COc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1OC ZINC000225253594 370288573 /nfs/dbraw/zinc/28/85/73/370288573.db2.gz FXSITVOTRIIOBL-UHFFFAOYSA-N 0 0 297.314 2.346 40 0 CEABRN CC(C)(C)c1c[nH]c([C@@H]2COCCN2Cc2ncc[nH]2)n1 ZINC000225400575 370293314 /nfs/dbraw/zinc/29/33/14/370293314.db2.gz CQBGOARALBDHJZ-NSHDSACASA-N 0 0 289.383 2.004 40 0 biogenic,in-vitro CEABRN CCCOC(=O)c1cc(N)ccc1NCCCOC ZINC000225457637 370296957 /nfs/dbraw/zinc/29/69/57/370296957.db2.gz QEINUXSXTWBZEA-UHFFFAOYSA-N 0 0 266.341 2.284 40 0 CEABRN O=C(NC1CC1)c1cc2cccc(Cl)c2oc1=O ZINC000226038830 370326967 /nfs/dbraw/zinc/32/69/67/370326967.db2.gz JJAJIATZDCNJHY-UHFFFAOYSA-N 0 0 263.680 2.339 40 0 CEABRN CCO[C@H]1CSC2(CN(Cc3cccnc3)C2)C1 ZINC000253385809 371513330 /nfs/dbraw/zinc/51/33/30/371513330.db2.gz 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