smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(NC(=O)NCCc2nc[nH]n2)cnn1-c1cc(C)ccc1C ZINC000160813725 206313623 /nfs/dbraw/zinc/31/36/23/206313623.db2.gz JIZNSUOKAUZXJD-UHFFFAOYSA-N 0 1 339.403 2.280 20 70 EEIDMN COCCN(Cc1ccco1)C(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000159683929 463298991 /nfs/dbraw/zinc/29/89/91/463298991.db2.gz YNNFWJCHXQJOOZ-UHFFFAOYSA-N 0 1 326.356 2.354 20 70 EEIDMN Cn1cnc2cc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cnc21 ZINC000160010064 463313948 /nfs/dbraw/zinc/31/39/48/463313948.db2.gz DIZVQCZOHMJRTQ-HNNXBMFYSA-N 0 1 339.399 2.128 20 70 EEIDMN Cc1ccc(-c2n[nH]c(NC(=O)Cc3ccc4c(c3)OCCO4)n2)o1 ZINC000160418577 463336948 /nfs/dbraw/zinc/33/69/48/463336948.db2.gz GPFULKUMDBKEQR-UHFFFAOYSA-N 0 1 340.339 2.326 20 70 EEIDMN O=C(c1cnn2c1nccc2-c1ccccc1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160479909 463343252 /nfs/dbraw/zinc/34/32/52/463343252.db2.gz BHKCGHUBISSEMZ-IYBDPMFKSA-N 0 1 347.422 2.363 20 70 EEIDMN CCOCCC1(CNC(=O)CCSc2nnc(C)[nH]2)CCC1 ZINC000160965895 463386286 /nfs/dbraw/zinc/38/62/86/463386286.db2.gz XRSOLYSIZFSEBY-UHFFFAOYSA-N 0 1 326.466 2.308 20 70 EEIDMN CC(C)Oc1ccc(CCNC(=O)CN(C)C[C@@H]2CCC[C@@H]2O)cc1 ZINC000159553538 206251674 /nfs/dbraw/zinc/25/16/74/206251674.db2.gz IKSMRHHGNIRFSA-HKUYNNGSSA-N 0 1 348.487 2.225 20 70 EEIDMN Cc1noc(C)c1C[C@@H](C)NS(=O)(=O)c1c(F)cccc1F ZINC000159884880 206268681 /nfs/dbraw/zinc/26/86/81/206268681.db2.gz ZEZDLXXTKBYKCE-MRVPVSSYSA-N 0 1 330.356 2.479 20 70 EEIDMN O=C(Nc1ccn(CC(F)(F)F)n1)N1CCN(CC2CC2)CC1 ZINC000160417055 206296167 /nfs/dbraw/zinc/29/61/67/206296167.db2.gz AKJNPROXKKULEH-UHFFFAOYSA-N 0 1 331.342 2.005 20 70 EEIDMN C[C@H](C(=O)NCc1ccccc1F)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160510282 206302313 /nfs/dbraw/zinc/30/23/13/206302313.db2.gz PKMMXWLEWXLJRA-IDHHARJASA-N 0 1 334.435 2.457 20 70 EEIDMN Cc1ccc(-c2n[nH]c(NC(=O)CS(=O)(=O)C(C)(C)C)c2C)o1 ZINC000160866969 206316488 /nfs/dbraw/zinc/31/64/88/206316488.db2.gz RKLLQJCXRSQFJA-UHFFFAOYSA-N 0 1 339.417 2.438 20 70 EEIDMN CC[C@H](C)[C@@H](O)CNC(=O)NC1CCN([C@@H](C)c2ccncc2)CC1 ZINC000161250587 206336885 /nfs/dbraw/zinc/33/68/85/206336885.db2.gz RYKILAJHCAYVOY-MPGHIAIKSA-N 0 1 348.491 2.313 20 70 EEIDMN CC(C)CN1CCN(C(=O)Nc2cccc(-c3ncn(C)n3)c2)CC1 ZINC000161394875 206346089 /nfs/dbraw/zinc/34/60/89/206346089.db2.gz XFWJANZPHOOWNQ-UHFFFAOYSA-N 0 1 342.447 2.288 20 70 EEIDMN C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1NC(=O)NC[C@@H]1CCC[C@H](O)C1 ZINC000159972816 463313369 /nfs/dbraw/zinc/31/33/69/463313369.db2.gz JJOFMSGHKGRZOL-YSHGAJCASA-N 0 1 345.487 2.357 20 70 EEIDMN C[C@@H](C(=O)Nc1ccc2c(c1)OC(F)(F)O2)N(C)C[C@H](O)C1CC1 ZINC000160818944 539524044 /nfs/dbraw/zinc/52/40/44/539524044.db2.gz AFNSLSYXHKUSID-CABZTGNLSA-N 0 1 342.342 2.038 20 70 EEIDMN CCSCCN1CCCN(S(=O)(=O)c2ccccc2)CC1 ZINC000159578207 206253097 /nfs/dbraw/zinc/25/30/97/206253097.db2.gz CMECVAOZUWDCKR-UHFFFAOYSA-N 0 1 328.503 2.136 20 70 EEIDMN O=C(c1ncn(-c2ccccc2)n1)N1CCN(C2CCCCC2)CC1 ZINC000160531394 206302655 /nfs/dbraw/zinc/30/26/55/206302655.db2.gz BDAOYVVCLWRVPX-UHFFFAOYSA-N 0 1 339.443 2.358 20 70 EEIDMN CC(C)CC(=O)NCCC(=O)NC[C@@H](c1ccc(F)cc1)N(C)C ZINC000161182016 206332897 /nfs/dbraw/zinc/33/28/97/206332897.db2.gz XTEPJXPRWJZGKH-INIZCTEOSA-N 0 1 337.439 2.097 20 70 EEIDMN CC[C@@H](CCO)CNC(=O)NC1CCN([C@H](C)c2ccncc2)CC1 ZINC000161341656 206342425 /nfs/dbraw/zinc/34/24/25/206342425.db2.gz XHDTWMWPCGLDMU-CVEARBPZSA-N 0 1 348.491 2.315 20 70 EEIDMN CC[C@H](C(N)=O)N(CC)CCOc1ccc(Br)cc1 ZINC000159593022 311343264 /nfs/dbraw/zinc/34/32/64/311343264.db2.gz WBUUPWCUHMOCKX-CYBMUJFWSA-N 0 1 329.238 2.414 20 70 EEIDMN COC(=O)CCN(Cc1c(C)nc2ccccn21)C[C@H]1CCCO1 ZINC000160448579 311354286 /nfs/dbraw/zinc/35/42/86/311354286.db2.gz PKNWGGADTDDXPH-OAHLLOKOSA-N 0 1 331.416 2.187 20 70 EEIDMN CC(=O)N1c2ccc(S(=O)(=O)[N-]c3[nH]nc(C)c3C)cc2C[C@H]1C ZINC000160486662 311354674 /nfs/dbraw/zinc/35/46/74/311354674.db2.gz YODJHPUHNZTPSU-SECBINFHSA-N 0 1 348.428 2.125 20 70 EEIDMN Cc1cccc(OC[C@H](O)CN2CCC([C@@H](O)C(F)(F)F)CC2)c1 ZINC000161232731 311363820 /nfs/dbraw/zinc/36/38/20/311363820.db2.gz PVDXTTWWSXRRJL-GDBMZVCRSA-N 0 1 347.377 2.370 20 70 EEIDMN CSCC[C@H](N)C(=O)Nc1cccc(CS(=O)(=O)C(C)C)c1 ZINC000159832827 463306190 /nfs/dbraw/zinc/30/61/90/463306190.db2.gz JCQKYQWKLSSOPO-AWEZNQCLSA-N 0 1 344.502 2.029 20 70 EEIDMN C[C@@H](C(=O)Nc1ccc2c(c1)OCCCO2)N(C)C[C@@H]1CCC[C@@H]1O ZINC000159841154 206267222 /nfs/dbraw/zinc/26/72/22/206267222.db2.gz YRRQMUIUOPHBRQ-DZKIICNBSA-N 0 1 348.443 2.268 20 70 EEIDMN CCn1nnnc1-c1cccc(NC(=O)[C@H]2Cc3ccccc3CN2)c1 ZINC000161127860 206329196 /nfs/dbraw/zinc/32/91/96/206329196.db2.gz FZWMOJFMJUCOMU-QGZVFWFLSA-N 0 1 348.410 2.013 20 70 EEIDMN CCC(=O)N1CC[C@@H](C(=O)NC[C@@H](c2ccc(C)o2)N2CCCC2)C1 ZINC000161339356 206341405 /nfs/dbraw/zinc/34/14/05/206341405.db2.gz QGMMBEUDSBYCCB-CVEARBPZSA-N 0 1 347.459 2.100 20 70 EEIDMN COc1ccc(CN2CCCN(C(=O)[C@H]3CCCCO3)CC2)cc1 ZINC000161404313 206346267 /nfs/dbraw/zinc/34/62/67/206346267.db2.gz SEQHKAWQBFAFKO-GOSISDBHSA-N 0 1 332.444 2.299 20 70 EEIDMN COC(=O)c1ccc2[nH]cc(C(=O)CN(C)C[C@H]3CCOC3)c2c1 ZINC000161426624 206347501 /nfs/dbraw/zinc/34/75/01/206347501.db2.gz BDORHVFIPKCNGL-GFCCVEGCSA-N 0 1 330.384 2.106 20 70 EEIDMN Cn1c(=O)cccc1C(=O)Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1 ZINC000161443697 206347771 /nfs/dbraw/zinc/34/77/71/206347771.db2.gz PIJSBKJLKWVWRN-OAHLLOKOSA-N 0 1 338.367 2.365 20 70 EEIDMN Cn1c2nnc(CN3CC[C@@H]4CCCC[C@@H]43)n2c2ccccc2c1=O ZINC000159625892 311343986 /nfs/dbraw/zinc/34/39/86/311343986.db2.gz YSXQGPVUZLXZLD-ZFWWWQNUSA-N 0 1 337.427 2.346 20 70 EEIDMN C[C@H]1CCC[C@@H](C(=O)NCc2ccc(N3CCN(C)CC3)nc2)C1 ZINC000159533545 463290917 /nfs/dbraw/zinc/29/09/17/463290917.db2.gz JMCUOKJRXKLXCL-DOTOQJQBSA-N 0 1 330.476 2.276 20 70 EEIDMN CCN(CC1CCN(C(=O)C(C)(C)C)CC1)[C@H](C)CS(C)(=O)=O ZINC000159657960 463297293 /nfs/dbraw/zinc/29/72/93/463297293.db2.gz CLNXJYMAWWDVCY-CQSZACIVSA-N 0 1 346.537 2.026 20 70 EEIDMN COC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)o3)n[nH]2)s1 ZINC000160322789 463328950 /nfs/dbraw/zinc/32/89/50/463328950.db2.gz JPCGHMOLSHEVEL-UHFFFAOYSA-N 0 1 332.341 2.474 20 70 EEIDMN COC(=O)c1ncsc1S(=O)(=O)NC[C@@H]1CCC[C@H](C)C1 ZINC000160885626 463379786 /nfs/dbraw/zinc/37/97/86/463379786.db2.gz DTABZYIGGJJNNT-VHSXEESVSA-N 0 1 332.447 2.034 20 70 EEIDMN O=C(Nc1cnn(C[C@H]2CCCO2)c1)c1cccc(-c2nnc[nH]2)c1 ZINC000160948956 463385357 /nfs/dbraw/zinc/38/53/57/463385357.db2.gz VIICWBXUJJWTDO-OAHLLOKOSA-N 0 1 338.371 2.100 20 70 EEIDMN CC[C@H]1Oc2cc([C@H](C)NC(=O)c3ccc(CN)o3)ccc2NC1=O ZINC000161373122 463426851 /nfs/dbraw/zinc/42/68/51/463426851.db2.gz ULALJJJQLKTHTE-IINYFYTJSA-N 0 1 343.383 2.339 20 70 EEIDMN CCCOc1cccc(CNC(=O)CN(C)C[C@H]2CCC[C@@H]2O)c1 ZINC000159639624 206255614 /nfs/dbraw/zinc/25/56/14/206255614.db2.gz PUJAFQUBYBMJIM-AEFFLSMTSA-N 0 1 334.460 2.184 20 70 EEIDMN COCCN(CC(F)F)C(=O)c1cc(-c2ccc(OC)cc2)[nH]n1 ZINC000160379085 206293796 /nfs/dbraw/zinc/29/37/96/206293796.db2.gz FSRYMXYBWQYSQO-UHFFFAOYSA-N 0 1 339.342 2.439 20 70 EEIDMN Cc1cncc(/C=C/C(=O)NCC(C)(C)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000160475950 206298875 /nfs/dbraw/zinc/29/88/75/206298875.db2.gz QERXVXRRRKMVFC-MIVXPEEVSA-N 0 1 331.460 2.407 20 70 EEIDMN CN(C)C1CN(C(=O)Nc2ccc(CNC(=O)OC(C)(C)C)cc2)C1 ZINC000160972633 206321057 /nfs/dbraw/zinc/32/10/57/206321057.db2.gz XQXKOAOBSNKDGD-UHFFFAOYSA-N 0 1 348.447 2.489 20 70 EEIDMN Cc1ccc([C@H](CNC(=O)N2CCC[C@](C)(O)C2)N2CCCC2)o1 ZINC000161498924 292252421 /nfs/dbraw/zinc/25/24/21/292252421.db2.gz VJSUQCDRUNFYHL-YJBOKZPZSA-N 0 1 335.448 2.281 20 70 EEIDMN CN(CC(=O)NCc1ccccc1OC(F)F)[C@@H]1CCSC1 ZINC000159503370 311342195 /nfs/dbraw/zinc/34/21/95/311342195.db2.gz MVHMELLRLWVTLQ-GFCCVEGCSA-N 0 1 330.400 2.342 20 70 EEIDMN COc1ccc(-c2n[nH]c(SCCn3ccnc3)n2)c(OC)c1 ZINC000160108969 311350179 /nfs/dbraw/zinc/35/01/79/311350179.db2.gz PMAFSWMPIMXAAE-UHFFFAOYSA-N 0 1 331.401 2.478 20 70 EEIDMN COc1ccccc1[C@H](CNC(=O)c1cc(C)ncn1)N1CCCC1 ZINC000161245836 311363832 /nfs/dbraw/zinc/36/38/32/311363832.db2.gz LXAVEUSQTAFOCQ-KRWDZBQOSA-N 0 1 340.427 2.361 20 70 EEIDMN CC(=O)Nc1ccc(S[C@@H](C)C(=O)N2C[C@H]3CCC[C@@H](C2)N3)cc1 ZINC000159755406 463303753 /nfs/dbraw/zinc/30/37/53/463303753.db2.gz SMKGFCRGODEPKV-VBNZEHGJSA-N 0 1 347.484 2.479 20 70 EEIDMN Cc1cccc(-n2cc(C(=O)N3CCN(C4CCCC4)CC3)nn2)c1 ZINC000159827616 463307092 /nfs/dbraw/zinc/30/70/92/463307092.db2.gz KYMHEEBWBPNEAD-UHFFFAOYSA-N 0 1 339.443 2.276 20 70 EEIDMN Cc1ccc(-c2n[nH]c(SCC(=O)N[C@H](C)[C@H]3CCOC3)n2)cc1 ZINC000160385436 463333473 /nfs/dbraw/zinc/33/34/73/463333473.db2.gz RNPUCEHTDPKTBD-OCCSQVGLSA-N 0 1 346.456 2.413 20 70 EEIDMN CCCCn1c(=O)[nH]nc1S(=O)(=O)Cc1csc(C(C)C)n1 ZINC000161202480 463410061 /nfs/dbraw/zinc/41/00/61/463410061.db2.gz RHQFGQQUHGIRIE-UHFFFAOYSA-N 0 1 344.462 2.338 20 70 EEIDMN CCC[C@](C)(CO)NC(=O)NC1CCN([C@@H](C)c2ccncc2)CC1 ZINC000161340687 463423540 /nfs/dbraw/zinc/42/35/40/463423540.db2.gz TZMKYNYRAMAIIJ-HNAYVOBHSA-N 0 1 348.491 2.457 20 70 EEIDMN C[C@@H](C(=O)NC(=O)NC(C)(C)C)N(C)Cc1cccc(N(C)C)c1 ZINC000159832743 206266046 /nfs/dbraw/zinc/26/60/46/206266046.db2.gz DPWXYIIMRRJDJF-ZDUSSCGKSA-N 0 1 334.464 2.197 20 70 EEIDMN C[C@H](c1ccncc1)N1CCC(NC(=O)N2CCC(CO)CC2)CC1 ZINC000161196408 206333950 /nfs/dbraw/zinc/33/39/50/206333950.db2.gz QATKJRSMHKOMAR-OAHLLOKOSA-N 0 1 346.475 2.021 20 70 EEIDMN CC(C)N1CCN(C(=O)[C@H]2CCC[C@H]2NC(=O)OC(C)(C)C)CC1 ZINC000159555105 311343071 /nfs/dbraw/zinc/34/30/71/311343071.db2.gz RHFLDBLPHPRAAN-LSDHHAIUSA-N 0 1 339.480 2.232 20 70 EEIDMN Cc1cccnc1NS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2 ZINC000159653017 311344310 /nfs/dbraw/zinc/34/43/10/311344310.db2.gz GFXPJWWFDSTGBP-UHFFFAOYSA-N 0 1 331.397 2.421 20 70 EEIDMN O=C(N[C@H]1CCN(c2ccccc2F)C1=O)c1cccc2nc[nH]c21 ZINC000159514622 463289620 /nfs/dbraw/zinc/28/96/20/463289620.db2.gz DFOJDWXAGRKQPS-AWEZNQCLSA-N 0 1 338.342 2.237 20 70 EEIDMN CN(CC(=O)N1CCc2[nH]c3ccccc3c2C1)C[C@@H]1CCC[C@@H]1O ZINC000159735091 463302297 /nfs/dbraw/zinc/30/22/97/463302297.db2.gz GSGNKCQYIZSPCB-LIRRHRJNSA-N 0 1 341.455 2.145 20 70 EEIDMN Cc1c[nH]c(=O)n1-c1ccc([C@H](C)N[C@@H](C)C(=O)NC(C)(C)C)cc1 ZINC000159859499 463308272 /nfs/dbraw/zinc/30/82/72/463308272.db2.gz CVBIRIXQTHMIFH-KBPBESRZSA-N 0 1 344.459 2.428 20 70 EEIDMN Cc1ccc(-c2n[nH]c(NC(=O)c3cc(C)nc4c3cnn4C)n2)o1 ZINC000160333623 463328424 /nfs/dbraw/zinc/32/84/24/463328424.db2.gz POYXNLHVNYTVPN-UHFFFAOYSA-N 0 1 337.343 2.216 20 70 EEIDMN CC(=O)Nc1cccc(CNC(=O)c2cccc(-c3nnc[nH]3)c2)c1 ZINC000160446740 463340466 /nfs/dbraw/zinc/34/04/66/463340466.db2.gz YWYSVLUTWBJRKD-UHFFFAOYSA-N 0 1 335.367 2.360 20 70 EEIDMN CN(C[C@@H](O)C1CC1)[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1=O ZINC000160822066 539523955 /nfs/dbraw/zinc/52/39/55/539523955.db2.gz JWAKKLAENAZBMS-HUUCEWRRSA-N 0 1 326.799 2.287 20 70 EEIDMN CN(CC(=O)N(Cc1ccco1)CC(F)(F)F)C[C@@H]1CCC[C@@H]1O ZINC000159513672 206249897 /nfs/dbraw/zinc/24/98/97/206249897.db2.gz BPFMVCQIAWFZHY-JSGCOSHPSA-N 0 1 348.365 2.263 20 70 EEIDMN CC(=O)Nc1cccc(NC(=O)[C@H](C)N(C)C[C@@H]2CCC[C@@H]2O)c1 ZINC000159735404 206260833 /nfs/dbraw/zinc/26/08/33/206260833.db2.gz KZAYQSJZEHEJEK-JDFRZJQESA-N 0 1 333.432 2.065 20 70 EEIDMN COC(=O)c1c(F)cccc1S(=O)(=O)Nc1ccnn1C(C)C ZINC000160871198 206317054 /nfs/dbraw/zinc/31/70/54/206317054.db2.gz FWGVRAYHHMYUKH-UHFFFAOYSA-N 0 1 341.364 2.191 20 70 EEIDMN O=C(c1cccc2[nH]cnc21)N1CCC(CN2CCCCC2=O)CC1 ZINC000159578954 143800287 /nfs/dbraw/zinc/80/02/87/143800287.db2.gz JGYXHLVPTLVNNA-UHFFFAOYSA-N 0 1 340.427 2.428 20 70 EEIDMN CC(=O)Nc1cccc(OCCNC(=O)c2cccc3nc[nH]c32)c1 ZINC000159410981 311340965 /nfs/dbraw/zinc/34/09/65/311340965.db2.gz INIKHLKVXMLPDS-UHFFFAOYSA-N 0 1 338.367 2.330 20 70 EEIDMN COc1cccc(COCCNC(=O)N2CCN(C)C[C@H]2C(C)C)c1 ZINC000160570108 311355979 /nfs/dbraw/zinc/35/59/79/311355979.db2.gz JZOILQOKTKUQDX-SFHVURJKSA-N 0 1 349.475 2.193 20 70 EEIDMN Cc1cccc(C(=O)N[C@H](C(=O)N2C[C@H]3CCC[C@@H](C2)N3)C(C)C)c1 ZINC000159578707 463293872 /nfs/dbraw/zinc/29/38/72/463293872.db2.gz RXEPSHNNHRYCLX-KSZLIROESA-N 0 1 343.471 2.102 20 70 EEIDMN 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