smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name ON=Cc1cc(Br)c(N2CCCC2)o1 ZINC000408850389 230409889 /nfs/dbraw/zinc/40/98/89/230409889.db2.gz MTOWXQYMAFWRQX-UHFFFAOYSA-N 0 0 259.103 2.450 40 30 CEEBRN C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccoc1 ZINC000096055230 185076399 /nfs/dbraw/zinc/07/63/99/185076399.db2.gz ZXWHGTIELFWJIP-HRCADAONSA-N 0 0 277.364 2.462 40 30 CEEBRN C=CCCC(=O)N1CCC2(CC(Nc3ncccn3)C2)C1 ZINC000108532773 186222295 /nfs/dbraw/zinc/22/22/95/186222295.db2.gz IGFWNOCSBJHOOD-UHFFFAOYSA-N 0 0 286.379 2.236 40 30 CEEBRN NC(=O)c1[nH]nc2ccc(N=Cc3ccccc3O)cc21 ZINC000089574619 540158467 /nfs/dbraw/zinc/15/84/67/540158467.db2.gz SWYLOXZCQHMUOO-CAOOACKPSA-N 0 0 280.287 2.118 40 30 CEEBRN C[Si](C)(C)C#C[C@H](O)C[S@](=O)c1ccccc1 ZINC000195767751 540293063 /nfs/dbraw/zinc/29/30/63/540293063.db2.gz QNQPBFFEHACGBI-LRDDRELGSA-N 0 0 266.438 2.036 40 30 CEEBRN O=C1c2ccc(O)cc2O/C1=C\c1cnn(CCF)c1 ZINC000256051337 540364345 /nfs/dbraw/zinc/36/43/45/540364345.db2.gz ISWZRACFPMAEDQ-ACAGNQJTSA-N 0 0 274.251 2.174 40 30 CEEBRN COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1 ZINC000000353733 361165016 /nfs/dbraw/zinc/16/50/16/361165016.db2.gz MVDSIJWTEOQKTD-LICLKQGHSA-N 0 0 280.283 2.325 40 30 CEEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccsc2)cc1 ZINC000001557348 361207931 /nfs/dbraw/zinc/20/79/31/361207931.db2.gz GSCHFNZWOSJRQM-MDWZMJQESA-N 0 0 280.374 2.369 40 30 CEEBRN C=C1OS(=O)(=O)C(C)=C2c3ccccc3C(=O)C21 ZINC000001659875 361214704 /nfs/dbraw/zinc/21/47/04/361214704.db2.gz JRQQRWJXBFEGRH-UHFFFAOYSA-N 0 0 262.286 2.248 40 30 CEEBRN C[C@](O)(COS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000001682343 361217104 /nfs/dbraw/zinc/21/71/04/361217104.db2.gz CQFQRKRBWMERPF-HNNXBMFYSA-N 0 0 292.356 2.300 40 30 CEEBRN CCOP(=O)(OCC)[C@H](C=O)NC(=O)c1ccccc1 ZINC000005462891 361331626 /nfs/dbraw/zinc/33/16/26/361331626.db2.gz OVKUFTYFSQGRKJ-GFCCVEGCSA-N 0 0 299.263 2.208 40 30 CEEBRN Fc1ccccc1/C=N\N1CCN(c2ccccn2)CC1 ZINC000012375475 361380399 /nfs/dbraw/zinc/38/03/99/361380399.db2.gz HEZADLCCPYOMTL-UYRXBGFRSA-N 0 0 284.338 2.377 40 30 CEEBRN N#Cc1ccccc1-c1ccc(/C=N\n2cnnc2)o1 ZINC000014137841 361449133 /nfs/dbraw/zinc/44/91/33/361449133.db2.gz YIRPQYWPZCSFOJ-LSCVHKIXSA-N 0 0 263.260 2.292 40 30 CEEBRN Cc1occc1-c1nn(Cc2ccc(C#N)cc2)c(=O)o1 ZINC000013565812 361430971 /nfs/dbraw/zinc/43/09/71/361430971.db2.gz FLAWIRVZSNHZBL-UHFFFAOYSA-N 0 0 281.271 2.325 40 30 CEEBRN CCOc1ccc(Nc2nc(C)c(CC#N)c(=O)[nH]2)cc1 ZINC000013637059 361434698 /nfs/dbraw/zinc/43/46/98/361434698.db2.gz KQTDVZQKBTZFFL-UHFFFAOYSA-N 0 0 284.319 2.287 40 30 CEEBRN O=C1c2ccc(O)c(O)c2O/C1=C\c1ccc(O)c(O)c1 ZINC000014725429 361460551 /nfs/dbraw/zinc/46/05/51/361460551.db2.gz PNIFOHGQPKXLJE-SDQBBNPISA-N 0 0 286.239 2.125 40 30 endogenous,in-man CEEBRN CCOc1ccccc1C=NN1C(=O)CSC1=S ZINC000016922681 361499136 /nfs/dbraw/zinc/49/91/36/361499136.db2.gz UGMSTQJMUHQTPK-QPEQYQDCSA-N 0 0 280.374 2.280 40 30 CEEBRN CC(C)(C)C(=O)Cc1nc2cc([N+](=O)[O-])ccc2[nH]c1=O ZINC000018246647 361518031 /nfs/dbraw/zinc/51/80/31/361518031.db2.gz SHJFXMRLOJVXPX-XFFZJAGNSA-N 0 0 289.291 2.458 40 30 CEEBRN C=C(C)CSc1nnc(-c2ccccc2F)n1N ZINC000016756218 361496819 /nfs/dbraw/zinc/49/68/19/361496819.db2.gz KRLVXXYWKNMZRF-UHFFFAOYSA-N 0 0 264.329 2.466 40 30 CEEBRN N#C[C@H](NCc1ccccc1)[C@@H](O)c1ccccc1 ZINC000031760384 361718526 /nfs/dbraw/zinc/71/85/26/361718526.db2.gz CIMNMGSTJUNKKP-HOTGVXAUSA-N 0 0 252.317 2.402 40 30 CEEBRN O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1 ZINC000031862307 361721246 /nfs/dbraw/zinc/72/12/46/361721246.db2.gz NRDSBBVQVGMRRD-ATVHPVEESA-N 0 0 278.315 2.044 40 30 CEEBRN FC(F)(F)[C@H](OC[C@H]1CO1)c1ccc2c(c1)OCO2 ZINC000095096004 364338647 /nfs/dbraw/zinc/33/86/47/364338647.db2.gz UVESMLVXHZUOJH-LDYMZIIASA-N 0 0 276.210 2.434 40 30 CEEBRN CC(=O)[C@H](C)/C(C)=N\CC/N=C(/C)[C@H](C)C(C)=O ZINC000104219623 364687337 /nfs/dbraw/zinc/68/73/37/364687337.db2.gz APBXBAKAIRYGNE-YOWXSCIYSA-N 0 0 252.358 2.358 40 30 CEEBRN Cc1ccccc1Cn1c(C#N)cc(N)c1N(C)C ZINC000225863545 189766373 /nfs/dbraw/zinc/76/63/73/189766373.db2.gz BLEAGBXCWRPYTK-UHFFFAOYSA-N 0 0 254.337 2.365 40 30 CEEBRN CCOCCn1c(C#N)cc(N)c1OC(C)(C)C ZINC000225875671 189766942 /nfs/dbraw/zinc/76/69/42/189766942.db2.gz IXQYUFZJDLYDHH-UHFFFAOYSA-N 0 0 251.330 2.156 40 30 CEEBRN CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1cccc(Cl)c1 ZINC000218621256 370211364 /nfs/dbraw/zinc/21/13/64/370211364.db2.gz LGYYSRLORZCBTI-SRVKXCTJSA-N 0 0 272.753 2.056 40 30 CEEBRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C1(C#N)C#N ZINC000218335711 370208898 /nfs/dbraw/zinc/20/88/98/370208898.db2.gz KSCVHHDWRKWGES-NEPJUHHUSA-N 0 0 294.763 2.274 40 30 CEEBRN CCCn1nc(Cc2cccc(F)c2)c(C#N)c1N ZINC000225830645 370321353 /nfs/dbraw/zinc/32/13/53/370321353.db2.gz XUUNJTDTAJAIHP-UHFFFAOYSA-N 0 0 258.300 2.477 40 30 CEEBRN COC[C@@H](C)Oc1c(N)cc(C#N)n1C1CCCC1 ZINC000225877105 370323471 /nfs/dbraw/zinc/32/34/71/370323471.db2.gz DVJCZNDCMRPNGJ-SNVBAGLBSA-N 0 0 263.341 2.471 40 30 CEEBRN CCn1cccc1CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000408933364 375518092 /nfs/dbraw/zinc/51/80/92/375518092.db2.gz IVYZIQKLRIFNOJ-NTEUORMPSA-N 0 0 259.269 2.257 40 30 CEEBRN C=CCNC(=S)Nc1ccc2snnc2c1 ZINC000408997062 375518858 /nfs/dbraw/zinc/51/88/58/375518858.db2.gz QKVHTZFSUIRWMN-UHFFFAOYSA-N 0 0 250.352 2.164 40 30 CEEBRN N#C[C@H]1C[C@H](C(=O)c2ccccc2)N2N=CC=C[C@H]12 ZINC000043191209 394504740 /nfs/dbraw/zinc/50/47/40/394504740.db2.gz HXILVIKQDQGNNX-MGPQQGTHSA-N 0 0 251.289 2.008 40 30 CEEBRN CS(=O)(=O)c1sc(N)c(C#N)c1-c1cccc(F)c1 ZINC000096532106 394697923 /nfs/dbraw/zinc/69/79/23/394697923.db2.gz ZCUWFQAHHJHUCR-UHFFFAOYSA-N 0 0 296.348 2.412 40 30 CEEBRN CC(N=Nc1ccc([N+](=O)[O-])cn1)c1ccccc1 ZINC000004802956 170019078 /nfs/dbraw/zinc/01/90/78/170019078.db2.gz SGEWYJGLJMMHSC-XNTDXEJSSA-N 0 0 256.265 2.248 40 30 CEEBRN C=CCNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(C)cc1 ZINC000004934544 170042293 /nfs/dbraw/zinc/04/22/93/170042293.db2.gz UUZXEQQTMVQUEJ-AWEZNQCLSA-N 0 0 287.363 2.294 40 30 CEEBRN COc1ccc(-c2nn(CCC#N)cc2C(=O)N(C)C)cc1 ZINC000005000350 170052653 /nfs/dbraw/zinc/05/26/53/170052653.db2.gz LPUAHAONUZEXNY-UHFFFAOYSA-N 0 0 298.346 2.174 40 30 CEEBRN COc1ccccc1CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000005141368 170070343 /nfs/dbraw/zinc/07/03/43/170070343.db2.gz XXVYWFBEVMZBQI-OVCLIPMQSA-N 0 0 272.264 2.444 40 30 CEEBRN C[C@@]1(COc2ccccc2OC[C@]2(C)CO2)CO1 ZINC000005665495 170125449 /nfs/dbraw/zinc/12/54/49/170125449.db2.gz MRLXKWKTAIIUDP-ZIAGYGMSSA-N 0 0 250.294 2.022 40 30 CEEBRN N=C(NN=Cc1ccc(Cl)cc1)c1ccccn1 ZINC000005906008 170153211 /nfs/dbraw/zinc/15/32/11/170153211.db2.gz WKJCROHTHBIYTJ-MFOYZWKCSA-N 0 0 258.712 2.474 40 30 CEEBRN C=CCNC(=O)CCc1nc(-c2ccc(F)cc2)no1 ZINC000008074922 170317721 /nfs/dbraw/zinc/31/77/21/170317721.db2.gz ABLZERWPKMRRGS-UHFFFAOYSA-N 0 0 275.283 2.111 40 30 CEEBRN CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000016884064 170713545 /nfs/dbraw/zinc/71/35/45/170713545.db2.gz PZAWACKLWSSUMI-CQSZACIVSA-N 0 0 289.404 2.134 40 30 CEEBRN C=CC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC ZINC000019594028 170829102 /nfs/dbraw/zinc/82/91/02/170829102.db2.gz BZWJLNIJWGBMNZ-UHFFFAOYSA-N 0 0 279.336 2.066 40 30 CEEBRN C=CCNC(=O)C(=O)N[C@H](C)c1cc(C)c(C)cc1C ZINC000022540441 171390740 /nfs/dbraw/zinc/39/07/40/171390740.db2.gz YJNYFYDPPTXHNI-CYBMUJFWSA-N 0 0 274.364 2.091 40 30 CEEBRN C=CCNC(=O)[C@@H](C)Sc1ccc(OC)cc1 ZINC000030757417 171622865 /nfs/dbraw/zinc/62/28/65/171622865.db2.gz HETFCQLXFQTNKP-SNVBAGLBSA-N 0 0 251.351 2.478 40 30 CEEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000031342668 171635762 /nfs/dbraw/zinc/63/57/62/171635762.db2.gz XITNDDLKIBCNGP-NVNXTCNLSA-N 0 0 272.264 2.444 40 30 CEEBRN CCc1ccc(C(=O)/C=C\Sc2nnnn2C)cc1 ZINC000016161469 260097648 /nfs/dbraw/zinc/09/76/48/260097648.db2.gz WYLPETIYOHOGQM-HJWRWDBZSA-N 0 0 274.349 2.261 40 30 CEEBRN N#C[C@H]1CN(C(=O)OCc2ccccc2)CCS1 ZINC000199812549 260315215 /nfs/dbraw/zinc/31/52/15/260315215.db2.gz FCKMVIODTYQXFG-LBPRGKRZSA-N 0 0 262.334 2.264 40 30 CEEBRN Cc1nc2ncnn2c(Nc2ccccc2C#N)c1C ZINC000004897952 261062782 /nfs/dbraw/zinc/06/27/82/261062782.db2.gz CXWSUYWCYSVNSX-UHFFFAOYSA-N 0 0 264.292 2.356 40 30 CEEBRN CC(=O)[C@H]1C[C@H]2C=C[C@@H]1N(C1=CC(=O)CC(C)(C)C1)C2=O ZINC000001573315 277100146 /nfs/dbraw/zinc/10/01/46/277100146.db2.gz ISROALZUZCDQRQ-DFBGVHRSSA-N 0 0 287.359 2.252 40 30 CEEBRN O=C1CC(c2ccc(F)cc2)CC(=O)C1=C1NCCS1 ZINC000020800928 280248370 /nfs/dbraw/zinc/24/83/70/280248370.db2.gz OHJWYLPJAIKFRR-UHFFFAOYSA-N 0 0 291.347 2.389 40 30 CEEBRN Cc1ccc2nc(Cl)c(/C=N/NC(N)=S)cc2c1 ZINC000000366943 281157140 /nfs/dbraw/zinc/15/71/40/281157140.db2.gz YBFBKWGMPFKINJ-GIDUJCDVSA-N 0 0 278.768 2.364 40 30 CEEBRN O=C1c2ccccc2C(=O)N1/N=C\c1ccc([N+](=O)[O-])cc1 ZINC000031760881 304721168 /nfs/dbraw/zinc/72/11/68/304721168.db2.gz WULBEMGMONTWBY-SXGWCWSVSA-N 0 0 295.254 2.225 40 30 CEEBRN O=C1NC(=O)[C@H](c2ccccc2)/C1=N\c1ccccc1 ZINC000017354704 326852859 /nfs/dbraw/zinc/85/28/59/326852859.db2.gz BXOMZFINLVXOHY-UDIPDBSGSA-N 0 0 264.284 2.199 40 30 CEEBRN NC(=O)COc1ccc(/C=N\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408904587 534336010 /nfs/dbraw/zinc/33/60/10/534336010.db2.gz LVAHBAZWHZLYHG-MFOYZWKCSA-N 0 0 299.286 2.210 40 30 CEEBRN CC(=O)N1CCC(=NOC(=O)c2ccc(C)cc2)CC1 ZINC000408606502 526526887 /nfs/dbraw/zinc/52/68/87/526526887.db2.gz IEUDXANNMIZVFC-UHFFFAOYSA-N 0 0 274.320 2.150 40 30 CEEBRN CCNC(=S)N/N=C/c1ccc(N2CCCCC2)cc1 ZINC000003577200 343352529 /nfs/dbraw/zinc/35/25/29/343352529.db2.gz KDVHYBWUFKEVKD-SFQUDFHCSA-N 0 0 290.436 2.495 40 30 CEEBRN COC(=O)C(O)=CC(=O)c1cc(Cl)ccc1OC ZINC000100969409 185731482 /nfs/dbraw/zinc/73/14/82/185731482.db2.gz KERUHGBXMDFNFX-POHAHGRESA-N 0 0 270.668 2.146 40 30 CEEBRN O=C1CSC(=S)N1/N=C\c1c[nH]c2ccccc12 ZINC000109474287 186254918 /nfs/dbraw/zinc/25/49/18/186254918.db2.gz RFGQQPKNBPAASG-NSIKDUERSA-N 0 0 275.358 2.362 40 30 CEEBRN N#Cc1c(N)n(-c2ncccn2)nc1-c1ccc(F)cc1F ZINC000039955405 283077507 /nfs/dbraw/zinc/07/75/07/283077507.db2.gz BUQNNPREFCHOJJ-UHFFFAOYSA-N 0 0 298.256 2.061 40 30 CEEBRN Brc1ccc(NC[C@@H]2CO2)c(NC[C@H]2CO2)c1 ZINC000001099584 361198335 /nfs/dbraw/zinc/19/83/35/361198335.db2.gz OVKWFGZLYWMSHW-ZJUUUORDSA-N 0 0 299.168 2.071 40 30 CEEBRN CCOC(=O)CCC(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000001570920 361208886 /nfs/dbraw/zinc/20/88/86/361208886.db2.gz DHWDWEXNPWBBQR-HWKANZROSA-N 0 0 276.288 2.341 40 30 CEEBRN CCCC/C=C1/CC[C@H](CN2CCOCC2)C1=O ZINC000001631986 361212622 /nfs/dbraw/zinc/21/26/22/361212622.db2.gz CREVBJLJEKUOIC-MECSIWFOSA-N 0 0 251.370 2.414 40 30 CEEBRN O=C1C(=NNc2ccccc2)C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 ZINC000004963670 361329214 /nfs/dbraw/zinc/32/92/14/361329214.db2.gz VVVBWLRRBFSKHI-LFSVMHDDSA-N 0 0 266.300 2.045 40 30 CEEBRN CCC[C@@]1([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N/O)C1 ZINC000005731884 361334497 /nfs/dbraw/zinc/33/44/97/361334497.db2.gz IJSMKMQPDLPVSD-TYWFYJFCSA-N 0 0 258.318 2.203 40 30 CEEBRN C/C(=N\[O-])[C@]1(C)N(O)C(C)(C)C(c2cccs2)[N+]1=O ZINC000007787394 361340456 /nfs/dbraw/zinc/34/04/56/361340456.db2.gz IIDVHAMXBQRPLR-OXBCTQFSSA-N 0 0 283.353 2.097 40 30 CEEBRN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccncc1 ZINC000016953766 361500194 /nfs/dbraw/zinc/50/01/94/361500194.db2.gz ZEQWONXUBKVZIL-VBKFSLOCSA-N 0 0 289.360 2.093 40 30 CEEBRN COC(=O)/C=C1/OC(c2ccc(OC)cc2)=C(Cl)C1=O ZINC000017260401 361507156 /nfs/dbraw/zinc/50/71/56/361507156.db2.gz SLDQNGPWFHMXHZ-JXMROGBWSA-N 0 0 294.690 2.259 40 30 CEEBRN CCCCOC(=O)C[C@H](S)C(=O)OCCCC ZINC000017324279 361508760 /nfs/dbraw/zinc/50/87/60/361508760.db2.gz CEAVWKAXWLZMFB-JTQLQIEISA-N 0 0 262.371 2.362 40 30 CEEBRN N#Cc1ncoc1N1CCN(c2ccc(F)cc2)CC1 ZINC000027562423 361654688 /nfs/dbraw/zinc/65/46/88/361654688.db2.gz QBBIYGIBIHSOSE-UHFFFAOYSA-N 0 0 272.283 2.012 40 30 CEEBRN FC(F)(F)[C@H](OC[C@@H]1CO1)c1ccc2c(c1)OCCO2 ZINC000095096006 364338578 /nfs/dbraw/zinc/33/85/78/364338578.db2.gz RRJGCQDITQOQDN-JOYOIKCWSA-N 0 0 290.237 2.477 40 30 CEEBRN COC[C@H]1Cn2ccnc2CN(Cc2cccc(C#N)c2)C1 ZINC000096187749 364406587 /nfs/dbraw/zinc/40/65/87/364406587.db2.gz 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