smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(-n2ccc(C3OCCO3)c2)c1 ZINC000216701404 382784449 /nfs/dbraw/zinc/78/44/49/382784449.db2.gz REOVISIRMPQPMG-UHFFFAOYSA-N 0 0 259.305 2.921 40 70 CFIBRN CC(C)(C)OC(=O)Nc1ncncc1C(F)(F)F ZINC000218730088 277205021 /nfs/dbraw/zinc/20/50/21/277205021.db2.gz NPTXUOWBOZCXDT-UHFFFAOYSA-N 0 0 263.219 2.842 40 70 CFIBRN Nc1nc2ccc(NC(=O)COc3ccccc3)cc2s1 ZINC000216786012 382784851 /nfs/dbraw/zinc/78/48/51/382784851.db2.gz RWTKNSUAEMBVAP-UHFFFAOYSA-N 0 0 299.355 2.896 40 70 CFIBRN NC(=O)c1cn(C(=O)c2ccc(F)cc2)c2ccccc12 ZINC000216954062 382785381 /nfs/dbraw/zinc/78/53/81/382785381.db2.gz FRWLGCYPGHNJQM-UHFFFAOYSA-N 0 0 282.274 2.568 40 70 CFIBRN NC(N)=CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000217747467 382787892 /nfs/dbraw/zinc/78/78/92/382787892.db2.gz OEJZEEVMJRZRAA-UHFFFAOYSA-N 0 0 269.304 2.743 40 70 CFIBRN Cc1ccc(Nc2cc(N3CCN(C)CC3)ncn2)cc1C ZINC000216846108 262341325 /nfs/dbraw/zinc/34/13/25/262341325.db2.gz WCVFAPREJMHZDV-UHFFFAOYSA-N 0 0 297.406 2.589 40 70 CFIBRN COC(=O)c1ccc(Cn2ccc(-c3cccnc3)n2)cc1 ZINC000216694102 382784453 /nfs/dbraw/zinc/78/44/53/382784453.db2.gz XGXJZOHQZYZSGB-UHFFFAOYSA-N 0 0 293.326 2.780 40 70 CFIBRN CN(C)c1ccc(-c2nn3c(nnc3C(F)F)s2)cc1 ZINC000216885494 382784725 /nfs/dbraw/zinc/78/47/25/382784725.db2.gz YEDKRIPQOHPLTO-UHFFFAOYSA-N 0 0 295.318 2.856 40 70 CFIBRN COc1ccc(-c2nnc(N)o2)cc1OCc1ccccc1 ZINC000216802166 382784809 /nfs/dbraw/zinc/78/48/09/382784809.db2.gz RMVSUJCOKITKHN-UHFFFAOYSA-N 0 0 297.314 2.906 40 70 CFIBRN CCCNC(=O)CCc1c(C)[nH]c2c(C)cccc2c1=O ZINC000217432014 382786608 /nfs/dbraw/zinc/78/66/08/382786608.db2.gz LECSWCAOKKXPPZ-UHFFFAOYSA-N 0 0 286.375 2.604 40 70 CFIBRN Cc1ccc(CC(=O)N[C@@H]2CCC[C@H](C)C2)c(N)c1 ZINC000217781050 262344416 /nfs/dbraw/zinc/34/44/16/262344416.db2.gz AJOJPLXIYUJLTI-SMDDNHRTSA-N 0 0 260.381 2.815 40 70 CFIBRN Cc1ccc(N)c(CC(=O)N2C[C@H](C)C[C@@H](C)C2)c1 ZINC000217785210 262344403 /nfs/dbraw/zinc/34/44/03/262344403.db2.gz CIALORVZGIOENH-CHWSQXEVSA-N 0 0 260.381 2.624 40 70 CFIBRN CC(C)(C)OC(=O)NCc1cnc2c(c1)CCCC2 ZINC000217781475 333123602 /nfs/dbraw/zinc/12/36/02/333123602.db2.gz OYCULLYROIEMIB-UHFFFAOYSA-N 0 0 262.353 2.985 40 70 CFIBRN COC(=O)c1ccc(Cn2ccc(-c3ccncc3)n2)cc1 ZINC000216695192 382784414 /nfs/dbraw/zinc/78/44/14/382784414.db2.gz GQBHGMGXCJAYTF-UHFFFAOYSA-N 0 0 293.326 2.780 40 70 CFIBRN CCOC(=O)c1ccc(OC)c(OCc2cccnc2)c1 ZINC000216843750 382784584 /nfs/dbraw/zinc/78/45/84/382784584.db2.gz ADYUAXGWAZNCCX-UHFFFAOYSA-N 0 0 287.315 2.846 40 70 CFIBRN FC(F)(F)c1nc(SCc2cccnc2)n[nH]1 ZINC000216861173 382784813 /nfs/dbraw/zinc/78/48/13/382784813.db2.gz VZBWNQAIBBPVEZ-UHFFFAOYSA-N 0 0 260.244 2.511 40 70 CFIBRN Cc1c(C(N)=O)c2ccccc2n1C(=O)C(C)(C)C ZINC000216949375 382785115 /nfs/dbraw/zinc/78/51/15/382785115.db2.gz QUSHOUCLAIPIAR-UHFFFAOYSA-N 0 0 258.321 2.735 40 70 CFIBRN NC(=O)c1cn(C(=O)c2ccccc2F)c2ccccc12 ZINC000216952733 382785336 /nfs/dbraw/zinc/78/53/36/382785336.db2.gz PSMUNXNEIQXIMZ-UHFFFAOYSA-N 0 0 282.274 2.568 40 70 CFIBRN Cc1nc2ncnc(Oc3ccccc3)c2nc1C ZINC000217469524 382786877 /nfs/dbraw/zinc/78/68/77/382786877.db2.gz NIPXURQCQDYJSE-UHFFFAOYSA-N 0 0 252.277 2.829 40 70 CFIBRN Cc1cccc(Nc2cc(N3CCN(C)CC3)ncn2)c1C ZINC000216845981 262341462 /nfs/dbraw/zinc/34/14/62/262341462.db2.gz ROEBLLLZJSLPSB-UHFFFAOYSA-N 0 0 297.406 2.589 40 70 CFIBRN Cc1cc(C(N)=O)ccc1-c1cc2ccccc2oc1=O ZINC000216935183 278657878 /nfs/dbraw/zinc/65/78/78/278657878.db2.gz JCFARWQKASILPE-UHFFFAOYSA-N 0 0 279.295 2.867 40 70 CFIBRN CN1C(=O)CS[C@H]1c1ccn(-c2ccc(F)cc2)c1 ZINC000216705048 382784427 /nfs/dbraw/zinc/78/44/27/382784427.db2.gz XINRQOVBWLJYPW-AWEZNQCLSA-N 0 0 276.336 2.820 40 70 CFIBRN CC(=O)N1CCC[C@@H](c2nnc(-c3ccccc3F)o2)C1 ZINC000216644782 382784455 /nfs/dbraw/zinc/78/44/55/382784455.db2.gz YELVIWZVWRBVPC-LLVKDONJSA-N 0 0 289.310 2.602 40 70 CFIBRN Cc1ccccc1Nc1cc(N2CCN(C)CC2)nc(C)n1 ZINC000216848251 262341103 /nfs/dbraw/zinc/34/11/03/262341103.db2.gz OHMZAXZYCAGZCQ-UHFFFAOYSA-N 0 0 297.406 2.589 40 70 CFIBRN COCCCc1cc(=O)[nH]c(-c2ccc(C)cc2)n1 ZINC000217788128 333123799 /nfs/dbraw/zinc/12/37/99/333123799.db2.gz XCRQEUGXHROQFL-UHFFFAOYSA-N 0 0 258.321 2.737 40 70 CFIBRN Cc1ccc(-n2ccc([C@@H]3SCC(=O)N3C)c2)cc1 ZINC000216704460 382784446 /nfs/dbraw/zinc/78/44/46/382784446.db2.gz RBKKYHZLLMPSMC-HNNXBMFYSA-N 0 0 272.373 2.990 40 70 CFIBRN NC(=O)c1cn(C(=O)c2cccc(F)c2)c2ccccc12 ZINC000216953689 382785282 /nfs/dbraw/zinc/78/52/82/382785282.db2.gz HVJYXOCNRDUUFD-UHFFFAOYSA-N 0 0 282.274 2.568 40 70 CFIBRN NC(N)=CC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000217746699 382788024 /nfs/dbraw/zinc/78/80/24/382788024.db2.gz QWDACZYQKUVWQJ-UHFFFAOYSA-N 0 0 279.649 2.623 40 70 CFIBRN O=C(COc1cc(=O)[nH]c2ccccc21)c1ccccc1 ZINC000217438187 189709690 /nfs/dbraw/zinc/70/96/90/189709690.db2.gz XQAWCYULAOUOTP-UHFFFAOYSA-N 0 0 279.295 2.790 40 70 CFIBRN COc1ccc(-c2c[nH]c(-c3cnc(C)nc3)n2)cc1 ZINC000216626250 382784096 /nfs/dbraw/zinc/78/40/96/382784096.db2.gz VQRIKPIBNVTKBT-UHFFFAOYSA-N 0 0 266.304 2.851 40 70 CFIBRN COc1ccc(-n2ccc([C@H]3SCC(=O)N3C)c2)cc1 ZINC000216705729 382784439 /nfs/dbraw/zinc/78/44/39/382784439.db2.gz MAOYTQNYTJIPNW-OAHLLOKOSA-N 0 0 288.372 2.690 40 70 CFIBRN Cc1ccc(N)c(CC(=O)N[C@@H]2CCC[C@@H](C)C2)c1 ZINC000217787319 262344486 /nfs/dbraw/zinc/34/44/86/262344486.db2.gz KACMFYBTMSBKNM-BXUZGUMPSA-N 0 0 260.381 2.815 40 70 CFIBRN Cc1ccc(CC(=O)N2C[C@H](C)C[C@H](C)C2)c(N)c1 ZINC000217778687 262344565 /nfs/dbraw/zinc/34/45/65/262344565.db2.gz RBLXKBWYRDDINO-BETUJISGSA-N 0 0 260.381 2.624 40 70 CFIBRN Cc1ccc(CC(=O)N[C@H]2CCC[C@@H](C)C2)c(N)c1 ZINC000217780973 262344609 /nfs/dbraw/zinc/34/46/09/262344609.db2.gz AJOJPLXIYUJLTI-RISCZKNCSA-N 0 0 260.381 2.815 40 70 CFIBRN COC(=O)c1cccc(Cn2ccc(-c3ccncc3)n2)c1 ZINC000216695136 189705729 /nfs/dbraw/zinc/70/57/29/189705729.db2.gz FGBWLGUNMAMGBP-UHFFFAOYSA-N 0 0 293.326 2.780 40 70 CFIBRN CC(=O)N1CCC[C@@H](c2nnc(-c3ccc(F)cc3)o2)C1 ZINC000216642643 189705903 /nfs/dbraw/zinc/70/59/03/189705903.db2.gz GBWFMUSNBDHDPC-GFCCVEGCSA-N 0 0 289.310 2.602 40 70 CFIBRN Cc1cccc(CSc2nnc(C(F)F)n2N)c1 ZINC000216926988 382785132 /nfs/dbraw/zinc/78/51/32/382785132.db2.gz ZSCZDEYFGRQSSF-UHFFFAOYSA-N 0 0 270.308 2.530 40 70 CFIBRN CCOC(=O)c1ccc(-c2ccc(F)cc2)nc1N ZINC000217692672 382787583 /nfs/dbraw/zinc/78/75/83/382787583.db2.gz HALTYATZQWMNBE-UHFFFAOYSA-N 0 0 260.268 2.647 40 70 CFIBRN COc1ccccc1CCCNC(=O)COc1ccccc1 ZINC000217821696 382788071 /nfs/dbraw/zinc/78/80/71/382788071.db2.gz IWSQSZFVTJFSRB-UHFFFAOYSA-N 0 0 299.370 2.823 40 70 CFIBRN FC(F)(F)Cn1cc(NC2=NCCCCC2)cn1 ZINC000217813576 130763696 /nfs/dbraw/zinc/76/36/96/130763696.db2.gz PGWWLNPMUHZMPE-UHFFFAOYSA-N 0 0 260.263 2.830 40 70 CFIBRN Cc1ccc(CC(=O)N2C[C@H](C)C[C@@H](C)C2)c(N)c1 ZINC000217778768 262344464 /nfs/dbraw/zinc/34/44/64/262344464.db2.gz RBLXKBWYRDDINO-CHWSQXEVSA-N 0 0 260.381 2.624 40 70 CFIBRN Cc1ccc(CC(=O)N[C@H]2CCC[C@H](C)C2)c(N)c1 ZINC000217781126 262344603 /nfs/dbraw/zinc/34/46/03/262344603.db2.gz AJOJPLXIYUJLTI-FZMZJTMJSA-N 0 0 260.381 2.815 40 70 CFIBRN Cc1ccc(C(=O)n2cc(C(N)=O)c3ccccc32)cc1 ZINC000216950088 280792681 /nfs/dbraw/zinc/79/26/81/280792681.db2.gz CRGZISNACJSISK-UHFFFAOYSA-N 0 0 278.311 2.737 40 70 CFIBRN NC(N)=CC(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000217749411 189711766 /nfs/dbraw/zinc/71/17/66/189711766.db2.gz LJMVWIVTXSABEE-UHFFFAOYSA-N 0 0 281.359 2.541 40 70 CFIBRN NC(N)=CC(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000217747359 189711804 /nfs/dbraw/zinc/71/18/04/189711804.db2.gz NTUPXMDQBDBPKZ-UHFFFAOYSA-N 0 0 283.331 2.530 40 70 CFIBRN CC(=O)N1CCC(c2nnc(-c3ccccc3F)o2)CC1 ZINC000216630056 382784103 /nfs/dbraw/zinc/78/41/03/382784103.db2.gz RANVAVKWXGGUKU-UHFFFAOYSA-N 0 0 289.310 2.602 40 70 CFIBRN NC(=O)c1cn(Cc2ccccc2F)c2ccccc12 ZINC000216946275 382785371 /nfs/dbraw/zinc/78/53/71/382785371.db2.gz MQCRMVRCVUIKQD-UHFFFAOYSA-N 0 0 268.291 2.928 40 70 CFIBRN CCN(CC)C(=O)CCc1c(C)[nH]c2ccccc2c1=O ZINC000217432117 382786216 /nfs/dbraw/zinc/78/62/16/382786216.db2.gz RXBLEBHGGQMCEF-UHFFFAOYSA-N 0 0 286.375 2.638 40 70 CFIBRN Cc1ccc(C)c(Nc2cc(N3CCN(C)CC3)ncn2)c1 ZINC000216846063 262341119 /nfs/dbraw/zinc/34/11/19/262341119.db2.gz BXZPBZNUFRGMTF-UHFFFAOYSA-N 0 0 297.406 2.589 40 70 CFIBRN COc1ccccc1-n1ccc([C@H]2SCC(=O)N2C)c1 ZINC000216705615 189706088 /nfs/dbraw/zinc/70/60/88/189706088.db2.gz BXGKMDDNTMEFKA-OAHLLOKOSA-N 0 0 288.372 2.690 40 70 CFIBRN COc1cccc(-n2ccc([C@H]3SCC(=O)N3C)c2)c1 ZINC000216705158 189706408 /nfs/dbraw/zinc/70/64/08/189706408.db2.gz WABZDMHEHRJRMU-OAHLLOKOSA-N 0 0 288.372 2.690 40 70 CFIBRN Cc1ncc(-c2nc(-c3ccc(F)cc3)c[nH]2)cn1 ZINC000216626118 382784179 /nfs/dbraw/zinc/78/41/79/382784179.db2.gz UEXPDDIUHKCUMT-UHFFFAOYSA-N 0 0 254.268 2.981 40 70 CFIBRN CC(=O)N1CCC[C@@H](c2nnc(-c3ccc(C)cc3)o2)C1 ZINC000216649244 382784447 /nfs/dbraw/zinc/78/44/47/382784447.db2.gz IWUOKVBQQJLDFR-CQSZACIVSA-N 0 0 285.347 2.771 40 70 CFIBRN CC(=O)N1CCC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1 ZINC000216649289 382784451 /nfs/dbraw/zinc/78/44/51/382784451.db2.gz IWUOKVBQQJLDFR-AWEZNQCLSA-N 0 0 285.347 2.771 40 70 CFIBRN Cc1ccccc1-n1ccc([C@H]2SCC(=O)N2C)c1 ZINC000216704273 382784452 /nfs/dbraw/zinc/78/44/52/382784452.db2.gz SCCMUUFTFWZBMZ-OAHLLOKOSA-N 0 0 272.373 2.990 40 70 CFIBRN Cc1nn(CC(F)(F)F)c(C)c1NC1=NCCC1 ZINC000217804201 382788078 /nfs/dbraw/zinc/78/80/78/382788078.db2.gz KUMKSISRSIMMBD-UHFFFAOYSA-N 0 0 260.263 2.666 40 70 CFIBRN CCOc1ccccc1-n1ccc(C2OCCO2)c1 ZINC000216701335 189706258 /nfs/dbraw/zinc/70/62/58/189706258.db2.gz OZUSXZJEEZFSSB-UHFFFAOYSA-N 0 0 259.305 2.921 40 70 CFIBRN COc1cccc(-n2ccc([C@@H]3SCC(=O)N3C)c2)c1 ZINC000216705113 382784420 /nfs/dbraw/zinc/78/44/20/382784420.db2.gz WABZDMHEHRJRMU-HNNXBMFYSA-N 0 0 288.372 2.690 40 70 CFIBRN Cc1ccc(CC(=O)NC2CCC(C)CC2)c(N)c1 ZINC000217780786 262344325 /nfs/dbraw/zinc/34/43/25/262344325.db2.gz WSDCNBKTCUZFNJ-UHFFFAOYSA-N 0 0 260.381 2.815 40 70 CFIBRN Clc1cccc(Cn2cc([C@@H]3OCCS3)nn2)c1 ZINC000216749614 393756193 /nfs/dbraw/zinc/75/61/93/393756193.db2.gz MWIGSMVBRAXFNZ-GFCCVEGCSA-N 0 0 281.768 2.742 40 70 CFIBRN CCc1ccccc1Nc1cc(N2CCN(C)CC2)ncn1 ZINC000216846194 262341187 /nfs/dbraw/zinc/34/11/87/262341187.db2.gz PVAGMKFTSJTWPJ-UHFFFAOYSA-N 0 0 297.406 2.534 40 70 CFIBRN Cc1ccc(Nc2cc(N3CCN(C)CC3)ncn2)c(C)c1 ZINC000216846021 262341234 /nfs/dbraw/zinc/34/12/34/262341234.db2.gz XXRMKEVTIPNFGV-UHFFFAOYSA-N 0 0 297.406 2.589 40 70 CFIBRN Cc1ccc(N)c(CC(=O)N[C@H]2CCC[C@H](C)C2)c1 ZINC000217787582 262344517 /nfs/dbraw/zinc/34/45/17/262344517.db2.gz KACMFYBTMSBKNM-FZMZJTMJSA-N 0 0 260.381 2.815 40 70 CFIBRN Cc1cccc(-n2ccc([C@H]3SCC(=O)N3C)c2)c1 ZINC000216704394 189706426 /nfs/dbraw/zinc/70/64/26/189706426.db2.gz QEKIZLQKZCNMQN-OAHLLOKOSA-N 0 0 272.373 2.990 40 70 CFIBRN Cc1ncc(-c2nc(-c3ccccc3F)c[nH]2)cn1 ZINC000216626047 382784039 /nfs/dbraw/zinc/78/40/39/382784039.db2.gz UXKCCJBLRKWNMQ-UHFFFAOYSA-N 0 0 254.268 2.981 40 70 CFIBRN CN1C(=O)CS[C@@H]1c1ccn(-c2ccc(F)cc2)c1 ZINC000216705009 382784409 /nfs/dbraw/zinc/78/44/09/382784409.db2.gz XINRQOVBWLJYPW-CQSZACIVSA-N 0 0 276.336 2.820 40 70 CFIBRN COc1ccccc1-n1ccc([C@@H]2SCC(=O)N2C)c1 ZINC000216705565 382784421 /nfs/dbraw/zinc/78/44/21/382784421.db2.gz BXGKMDDNTMEFKA-HNNXBMFYSA-N 0 0 288.372 2.690 40 70 CFIBRN Cc1ccc(-n2ccc([C@H]3SCC(=O)N3C)c2)cc1 ZINC000216704504 382784438 /nfs/dbraw/zinc/78/44/38/382784438.db2.gz RBKKYHZLLMPSMC-OAHLLOKOSA-N 0 0 272.373 2.990 40 70 CFIBRN Nc1nnc(/C=C/c2cccc(OCc3cccnc3)c2)o1 ZINC000216906454 382784676 /nfs/dbraw/zinc/78/46/76/382784676.db2.gz HGZFPOPPPSYYKE-VOTSOKGWSA-N 0 0 294.314 2.796 40 70 CFIBRN Cc1c(C(N)=O)c2ccccc2n1C(=O)c1ccc(F)cc1 ZINC000216954090 382785220 /nfs/dbraw/zinc/78/52/20/382785220.db2.gz CGQHTXGQEAIASC-UHFFFAOYSA-N 0 0 296.301 2.876 40 70 CFIBRN COCCCc1cc(=O)[nH]c(-c2ccccc2C)n1 ZINC000217788348 382787763 /nfs/dbraw/zinc/78/77/63/382787763.db2.gz UDESGAWTOZOMLD-UHFFFAOYSA-N 0 0 258.321 2.737 40 70 CFIBRN CCc1ccc(-c2nn3c(COC)nnc3s2)cc1 ZINC000216757216 393755984 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