smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2nnc(N)o2)cc1OCc1ccccc1C ZINC000216802334 201499003 /nfs/dbraw/zinc/49/90/03/201499003.db2.gz NACURVMFOCCXHU-UHFFFAOYSA-N 0 0 311.341 3.215 40 70 DGIBRN COCCN1C(=O)CS[C@@H]1c1ccn(-c2ccc(C)cc2)c1 ZINC000216678330 285005270 /nfs/dbraw/zinc/00/52/70/285005270.db2.gz UABXHYPBNXDFKM-QGZVFWFLSA-N 0 0 316.426 3.006 40 70 DGIBRN CC(C)Oc1cccc(C(=O)n2cc(C(N)=O)c3ccccc32)c1 ZINC000216956910 432652012 /nfs/dbraw/zinc/65/20/12/432652012.db2.gz BUXJHTFFFODTLQ-UHFFFAOYSA-N 0 0 322.364 3.216 40 70 DGIBRN O=C(c1cc(-c2ccc(Cl)cc2)n2c1NCC2)N1CCCC1 ZINC000217692996 432656756 /nfs/dbraw/zinc/65/67/56/432656756.db2.gz UQHXBZCWCDKRJC-UHFFFAOYSA-N 0 0 315.804 3.470 40 70 DGIBRN C[C@H](Oc1ccc(F)cc1)C(=O)NCCCc1ccc(F)cc1 ZINC000218698372 432660653 /nfs/dbraw/zinc/66/06/53/432660653.db2.gz SLNSESDCESVHTH-ZDUSSCGKSA-N 0 0 319.351 3.481 40 70 DGIBRN Cc1ccc(CCC(=O)NCc2nc(-c3ccccc3)no2)cc1 ZINC000218536740 432660979 /nfs/dbraw/zinc/66/09/79/432660979.db2.gz UQLRIDRHDGKCGY-UHFFFAOYSA-N 0 0 321.380 3.294 40 70 DGIBRN CCOc1cccc(-n2ccc([C@@H]3SCC(=O)N3CC)c2)c1 ZINC000216709386 546262949 /nfs/dbraw/zinc/26/29/49/546262949.db2.gz JTZJKBQIMXFJJS-KRWDZBQOSA-N 0 0 316.426 3.470 40 70 DGIBRN COc1cc(-c2nnc(N)o2)ccc1OCc1ccccc1F ZINC000216808621 546263295 /nfs/dbraw/zinc/26/32/95/546263295.db2.gz FXXZSHQUKZYXHN-UHFFFAOYSA-N 0 0 315.304 3.046 40 70 DGIBRN Cc1c(C(N)=O)c2ccccc2n1C(=O)COc1cccc(C)c1 ZINC000216724073 201496962 /nfs/dbraw/zinc/49/69/62/201496962.db2.gz DZICQXNYSVPIDD-UHFFFAOYSA-N 0 0 322.364 3.076 40 70 DGIBRN CCOc1ccc(CCCNC(=O)COc2ccccc2)cc1 ZINC000217822196 432656308 /nfs/dbraw/zinc/65/63/08/432656308.db2.gz DIIKLKGWKBIAGW-UHFFFAOYSA-N 0 0 313.397 3.213 40 70 DGIBRN COc1ccccc1C(=O)NCCCN1CCCc2ccccc21 ZINC000218170463 432658185 /nfs/dbraw/zinc/65/81/85/432658185.db2.gz IUSOQMFTONONJG-UHFFFAOYSA-N 0 0 324.424 3.268 40 70 DGIBRN Cc1ccc(-c2nnc([C@@H]3CCCN(C(=O)C(C)C)C3)o2)cc1 ZINC000216662619 546262627 /nfs/dbraw/zinc/26/26/27/546262627.db2.gz YYGGAMKAWAIBMJ-OAHLLOKOSA-N 0 0 313.401 3.407 40 70 DGIBRN CCOc1ccc(-n2ccc([C@H]3SCC(=O)N3CC)c2)cc1 ZINC000216708521 546263026 /nfs/dbraw/zinc/26/30/26/546263026.db2.gz BGSGRZOFIKYVLY-QGZVFWFLSA-N 0 0 316.426 3.470 40 70 DGIBRN Fc1ccccc1Cn1cc([C@@H]2OCCN2c2ccccc2)nn1 ZINC000216755560 201497797 /nfs/dbraw/zinc/49/77/97/201497797.db2.gz GZMBBOCNQVBBNM-SFHVURJKSA-N 0 0 324.359 3.001 40 70 DGIBRN COc1ccc(CCCNC(=O)COc2ccccc2C)cc1 ZINC000217825659 201526341 /nfs/dbraw/zinc/52/63/41/201526341.db2.gz WCJYZWBRZDQZDK-UHFFFAOYSA-N 0 0 313.397 3.131 40 70 DGIBRN C[C@H](Oc1ccccc1)C(=O)NCCOc1ccccc1Cl ZINC000159408718 197351561 /nfs/dbraw/zinc/35/15/61/197351561.db2.gz OGWBEQMVGDLREW-ZDUSSCGKSA-N 0 0 319.788 3.303 40 70 DGIBRN CC(C)Oc1ccc(C(=O)n2cc(C(N)=O)c3ccccc32)cc1 ZINC000216958044 432653381 /nfs/dbraw/zinc/65/33/81/432653381.db2.gz HYNGQJUCISVTDH-UHFFFAOYSA-N 0 0 322.364 3.216 40 70 DGIBRN Cc1ccc(SCC(=O)NCCN(C)c2ccccc2)cc1 ZINC000217976201 432658249 /nfs/dbraw/zinc/65/82/49/432658249.db2.gz NDBADMCIHPYYNQ-UHFFFAOYSA-N 0 0 314.454 3.340 40 70 DGIBRN CCOc1ccc(-n2ccc([C@H]3SCC(=O)N3C)c2)cc1 ZINC000216705845 546262838 /nfs/dbraw/zinc/26/28/38/546262838.db2.gz XBDVANSGJOQUIK-MRXNPFEDSA-N 0 0 302.399 3.080 40 70 DGIBRN COc1ccc(-c2nnc(N)o2)cc1OCc1ccccc1F ZINC000216802730 546263281 /nfs/dbraw/zinc/26/32/81/546263281.db2.gz GEFXCMVKPJFRKC-UHFFFAOYSA-N 0 0 315.304 3.046 40 70 DGIBRN COc1cc(-c2nnc(N)o2)ccc1OCc1ccc(C)cc1 ZINC000216808506 546263419 /nfs/dbraw/zinc/26/34/19/546263419.db2.gz UDJIDQRMXMBLPY-UHFFFAOYSA-N 0 0 311.341 3.215 40 70 DGIBRN O=C(CCc1ccccc1)NCCOc1ccccc1Cl ZINC000159378566 197349576 /nfs/dbraw/zinc/34/95/76/197349576.db2.gz XREDEJYERBSXGX-UHFFFAOYSA-N 0 0 303.789 3.468 40 70 DGIBRN COc1ccc2[nH]c(C)c(CNc3ccccc3OC)c(=O)c2c1 ZINC000217427173 432654877 /nfs/dbraw/zinc/65/48/77/432654877.db2.gz DUKVGEJFJGMUFJ-UHFFFAOYSA-N 0 0 324.380 3.466 40 70 DGIBRN CCN1C(=O)CS[C@@H]1c1ccn(-c2ccccc2OC)c1 ZINC000216708266 546262742 /nfs/dbraw/zinc/26/27/42/546262742.db2.gz AOIORMRKBGDPKK-MRXNPFEDSA-N 0 0 302.399 3.080 40 70 DGIBRN FC(F)(F)c1cccc(Cn2cc([C@@H]3OCCS3)nn2)c1 ZINC000216750865 546262915 /nfs/dbraw/zinc/26/29/15/546262915.db2.gz QYXFJMQVGJUOEW-GFCCVEGCSA-N 0 0 315.320 3.107 40 70 DGIBRN COC(=O)c1c(C)n(C(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000216957575 201506551 /nfs/dbraw/zinc/50/65/51/201506551.db2.gz VQDQPHNNURCIGQ-UHFFFAOYSA-N 0 0 323.348 3.433 40 70 DGIBRN CN1CCN(c2cc(Nc3cccc4ccccc43)ncn2)CC1 ZINC000216846327 432653367 /nfs/dbraw/zinc/65/33/67/432653367.db2.gz FSZFSUJFDWPHAQ-UHFFFAOYSA-N 0 0 319.412 3.125 40 70 DGIBRN COc1cc(N)c(CC(=O)Nc2cccc(Cl)c2)cc1OC ZINC000217672228 432656127 /nfs/dbraw/zinc/65/61/27/432656127.db2.gz WYXYLKRBUKUKSA-UHFFFAOYSA-N 0 0 320.776 3.121 40 70 DGIBRN O=C(Cc1ccccc1F)NCCOc1ccccc1Cl ZINC000159441943 197354157 /nfs/dbraw/zinc/35/41/57/197354157.db2.gz ZZELYMUMDHEANX-UHFFFAOYSA-N 0 0 307.752 3.217 40 70 DGIBRN COc1ccccc1CCCNC(=O)COc1ccccc1C ZINC000217825555 432656567 /nfs/dbraw/zinc/65/65/67/432656567.db2.gz LVBRKCPOTSUWGT-UHFFFAOYSA-N 0 0 313.397 3.131 40 70 DGIBRN COc1ccccc1/C=C/C(=O)NCCSCc1ccco1 ZINC000217964077 432658519 /nfs/dbraw/zinc/65/85/19/432658519.db2.gz CQFGWKNPLTVPOU-CMDGGOBGSA-N 0 0 317.410 3.351 40 70 DGIBRN CCOc1ccc(CCCNC(=O)c2ccccc2OC)cc1 ZINC000218168030 432658716 /nfs/dbraw/zinc/65/87/16/432658716.db2.gz SVPNVYJIYOSZBF-UHFFFAOYSA-N 0 0 313.397 3.457 40 70 DGIBRN CCOc1cccc(-n2ccc([C@@H]3SCC(=O)N3C)c2)c1 ZINC000216706702 546262974 /nfs/dbraw/zinc/26/29/74/546262974.db2.gz LNENRBUSFKQQMH-INIZCTEOSA-N 0 0 302.399 3.080 40 70 DGIBRN CCc1ccc(OCC(=O)n2cc(C(N)=O)c3ccccc32)cc1 ZINC000216724706 201497107 /nfs/dbraw/zinc/49/71/07/201497107.db2.gz FTDAWWQLNAOJRQ-UHFFFAOYSA-N 0 0 322.364 3.022 40 70 DGIBRN CCOc1ccccc1-n1ccc([C@@H]2SCC(=O)N2C)c1 ZINC000216706597 201497153 /nfs/dbraw/zinc/49/71/53/201497153.db2.gz USPSNGMATBPQPF-INIZCTEOSA-N 0 0 302.399 3.080 40 70 DGIBRN CCN1C(=O)CS[C@H]1c1ccn(-c2ccc(OC)cc2)c1 ZINC000216708414 201497222 /nfs/dbraw/zinc/49/72/22/201497222.db2.gz IMBPDCBZZRZCRN-INIZCTEOSA-N 0 0 302.399 3.080 40 70 DGIBRN COc1cc(N)c(CC(=O)Nc2ccc(Cl)cc2)cc1OC ZINC000217672122 201522918 /nfs/dbraw/zinc/52/29/18/201522918.db2.gz MZXHZWWQQKOVKF-UHFFFAOYSA-N 0 0 320.776 3.121 40 70 DGIBRN CCOc1ccc(CCCNC(=O)c2cccc(OC)c2)cc1 ZINC000217938501 201528084 /nfs/dbraw/zinc/52/80/84/201528084.db2.gz BRVAEOPBQCRBFN-UHFFFAOYSA-N 0 0 313.397 3.457 40 70 DGIBRN CCOc1cc(-c2nnc(N)o2)ccc1OCc1ccccc1 ZINC000216823201 432653016 /nfs/dbraw/zinc/65/30/16/432653016.db2.gz SDBVPUZZZLOECP-UHFFFAOYSA-N 0 0 311.341 3.297 40 70 DGIBRN Cc1ccc(N2CCO[C@H]2c2cn(Cc3ccccc3)nn2)cc1 ZINC000216760531 546262437 /nfs/dbraw/zinc/26/24/37/546262437.db2.gz HPNWWVYDYCTOJA-IBGZPJMESA-N 0 0 320.396 3.170 40 70 DGIBRN Cc1cccc(Cn2cc([C@@H]3OCCN3c3ccccc3)nn2)c1 ZINC000216754989 546262488 /nfs/dbraw/zinc/26/24/88/546262488.db2.gz UALVAUPZGDVIKV-IBGZPJMESA-N 0 0 320.396 3.170 40 70 DGIBRN Cc1c(C(N)=O)c2ccccc2n1C(=O)COc1ccccc1C ZINC000216724003 546262698 /nfs/dbraw/zinc/26/26/98/546262698.db2.gz VODPZHWIPVCGAP-UHFFFAOYSA-N 0 0 322.364 3.076 40 70 DGIBRN CCOc1ccccc1-n1ccc([C@H]2SCC(=O)N2C)c1 ZINC000216706644 546262911 /nfs/dbraw/zinc/26/29/11/546262911.db2.gz USPSNGMATBPQPF-MRXNPFEDSA-N 0 0 302.399 3.080 40 70 DGIBRN COc1ccc(-c2nnc(N)o2)cc1OCc1ccc(C)cc1 ZINC000216802508 201498989 /nfs/dbraw/zinc/49/89/89/201498989.db2.gz ZWMSUILJNVPWRM-UHFFFAOYSA-N 0 0 311.341 3.215 40 70 DGIBRN Nn1c(SCc2ccc3ccccc3c2)nnc1C(F)F ZINC000216926805 201503704 /nfs/dbraw/zinc/50/37/04/201503704.db2.gz BHNKRZUCXQSQKR-UHFFFAOYSA-N 0 0 306.341 3.375 40 70 DGIBRN COc1ccc(OC[C@H](C)NC(=O)/C=C/c2ccccc2)cc1 ZINC000217883030 432656669 /nfs/dbraw/zinc/65/66/69/432656669.db2.gz YTADNPXJCLXVJD-NRUITVPNSA-N 0 0 311.381 3.292 40 70 DGIBRN Cc1cccc(C)c1OCC(=O)n1cc(C(N)=O)c2ccccc21 ZINC000218737488 432660635 /nfs/dbraw/zinc/66/06/35/432660635.db2.gz XCWDWRLSYBAVID-UHFFFAOYSA-N 0 0 322.364 3.076 40 70 DGIBRN Cc1ccc(N2CCO[C@@H]2c2cn(Cc3ccccc3)nn2)cc1 ZINC000216760489 546262402 /nfs/dbraw/zinc/26/24/02/546262402.db2.gz HPNWWVYDYCTOJA-LJQANCHMSA-N 0 0 320.396 3.170 40 70 DGIBRN CCCOc1cccc(C(=O)n2cc(C(N)=O)c3ccccc32)c1 ZINC000216956997 432652095 /nfs/dbraw/zinc/65/20/95/432652095.db2.gz UXALRWAXYMGKGJ-UHFFFAOYSA-N 0 0 322.364 3.218 40 70 DGIBRN CCc1nnc2sc(-c3ccc(N(CC)CC)cc3)nn12 ZINC000216885135 432652492 /nfs/dbraw/zinc/65/24/92/432652492.db2.gz HEQNENZSMGRXRV-UHFFFAOYSA-N 0 0 301.419 3.261 40 70 DGIBRN COc1cc(/C=C/c2nnc(N)o2)ccc1OCc1ccccc1 ZINC000216893256 432652861 /nfs/dbraw/zinc/65/28/61/432652861.db2.gz DFNYRMFDUXMUGW-CSKARUKUSA-N 0 0 323.352 3.410 40 70 DGIBRN COC(=O)c1cn(C(=O)c2cccc(OC)c2)c2ccccc12 ZINC000216956246 432653377 /nfs/dbraw/zinc/65/33/77/432653377.db2.gz CTZNVGJPGLGCSR-UHFFFAOYSA-N 0 0 309.321 3.125 40 70 DGIBRN COc1cc(N)c(CC(=O)Nc2ccccc2Cl)cc1OC ZINC000217672339 432657245 /nfs/dbraw/zinc/65/72/45/432657245.db2.gz SUAQJKIXKPZMEQ-UHFFFAOYSA-N 0 0 320.776 3.121 40 70 DGIBRN CCc1noc(C)c1CS(=O)(=O)c1ccc2c(c1)CCC2 ZINC000160344754 432715489 /nfs/dbraw/zinc/71/54/89/432715489.db2.gz OLXUZQULXRKIOH-UHFFFAOYSA-N 0 0 305.399 3.008 40 70 DGIBRN Fc1ccc(Cn2cc([C@@H]3OCCN3c3ccccc3)nn2)cc1 ZINC000216755680 546262535 /nfs/dbraw/zinc/26/25/35/546262535.db2.gz RZHSHIVJMVZEOC-SFHVURJKSA-N 0 0 324.359 3.001 40 70 DGIBRN CCCC(=O)N1CCC[C@@H](c2nnc(-c3ccc(F)cc3)o2)C1 ZINC000216642865 257232680 /nfs/dbraw/zinc/23/26/80/257232680.db2.gz FJVUHAUSKGFRKL-CYBMUJFWSA-N 0 0 317.364 3.382 40 70 DGIBRN CCOc1ccc(CNC(=O)Nc2cccc(OC)c2)cc1 ZINC000217300844 432655276 /nfs/dbraw/zinc/65/52/76/432655276.db2.gz CPTDHIGPLSFDAL-UHFFFAOYSA-N 0 0 300.358 3.416 40 70 DGIBRN CC(C)C(=O)N1CCC[C@@H](c2nnc(-c3ccc(F)cc3)o2)C1 ZINC000216661636 546262475 /nfs/dbraw/zinc/26/24/75/546262475.db2.gz ZLRBKPZQLYASBY-CYBMUJFWSA-N 0 0 317.364 3.238 40 70 DGIBRN CCN1C(=O)CS[C@@H]1c1ccn(-c2ccc(OC)cc2)c1 ZINC000216708368 546262622 /nfs/dbraw/zinc/26/26/22/546262622.db2.gz IMBPDCBZZRZCRN-MRXNPFEDSA-N 0 0 302.399 3.080 40 70 DGIBRN Fc1ccccc1Cn1cc([C@H]2OCCN2c2ccccc2)nn1 ZINC000216755608 546262770 /nfs/dbraw/zinc/26/27/70/546262770.db2.gz GZMBBOCNQVBBNM-GOSISDBHSA-N 0 0 324.359 3.001 40 70 DGIBRN Nn1c(SCc2cccc3ccccc32)nnc1C(F)F ZINC000216903039 201501550 /nfs/dbraw/zinc/50/15/50/201501550.db2.gz JKGLVSXPLGWAMX-UHFFFAOYSA-N 0 0 306.341 3.375 40 70 DGIBRN Cc1ccc(CC(=O)NCCOc2ccccc2Cl)cc1 ZINC000159474367 197357090 /nfs/dbraw/zinc/35/70/90/197357090.db2.gz CEZMTLALPCGABK-UHFFFAOYSA-N 0 0 303.789 3.386 40 70 DGIBRN COC(=O)c1ccc2cc(NC(=O)OC(C)(C)C)ccc2n1 ZINC000217605468 257131641 /nfs/dbraw/zinc/13/16/41/257131641.db2.gz PWIKTKCZMRFIJY-UHFFFAOYSA-N 0 0 302.330 3.368 40 70 DGIBRN COc1ccc2nc(-n3ncc4ccccc4c3=O)sc2c1 ZINC000216735951 278001257 /nfs/dbraw/zinc/00/12/57/278001257.db2.gz KXCRPBKQSBRLBB-UHFFFAOYSA-N 0 0 309.350 3.004 40 70 DGIBRN COC(=O)c1ccc(OC)c(-c2cc3ccccc3oc2=O)c1 ZINC000216936848 432653490 /nfs/dbraw/zinc/65/34/90/432653490.db2.gz WACQYMJXFGOXMZ-UHFFFAOYSA-N 0 0 310.305 3.255 40 70 DGIBRN O=C(COc1ccccc1)NCCCN1CCCc2ccccc21 ZINC000217824863 432656163 /nfs/dbraw/zinc/65/61/63/432656163.db2.gz FYWNSIGEXPJQMT-UHFFFAOYSA-N 0 0 324.424 3.025 40 70 DGIBRN CC(C)C(=O)N1CCC[C@H](c2nnc(-c3ccccc3F)o2)C1 ZINC000216661999 546262430 /nfs/dbraw/zinc/26/24/30/546262430.db2.gz QYRVXGHSRXZWPI-LBPRGKRZSA-N 0 0 317.364 3.238 40 70 DGIBRN CCOc1ccccc1-n1ccc([C@@H]2SCC(=O)N2CC)c1 ZINC000216709281 546263022 /nfs/dbraw/zinc/26/30/22/546263022.db2.gz PVTCSZQKQKFEJR-KRWDZBQOSA-N 0 0 316.426 3.470 40 70 DGIBRN CCOc1ccc(-n2ccc([C@@H]3SCC(=O)N3CC)c2)cc1 ZINC000216708480 201496049 /nfs/dbraw/zinc/49/60/49/201496049.db2.gz BGSGRZOFIKYVLY-KRWDZBQOSA-N 0 0 316.426 3.470 40 70 DGIBRN COc1ccc(OC[C@H](C)NC(=O)CCc2ccccc2)cc1 ZINC000218171273 432657492 /nfs/dbraw/zinc/65/74/92/432657492.db2.gz GPHVDPKVCNHGHU-HNNXBMFYSA-N 0 0 313.397 3.212 40 70 DGIBRN COc1ccc(OC[C@@H](C)NC(=O)CCc2ccccc2)cc1 ZINC000218171194 432658358 /nfs/dbraw/zinc/65/83/58/432658358.db2.gz GPHVDPKVCNHGHU-OAHLLOKOSA-N 0 0 313.397 3.212 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