smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc2c(c1)cccc2[SiH2]c1cccc2ccccc21 ZINC000226345461 189773441 /nfs/dbraw/zinc/77/34/41/189773441.db2.gz FVMZWZKACMTFOY-UHFFFAOYSA-N 0 0 284.434 3.113 40 70 CGIBRN NN=c1[nH]c2ccc(Oc3ccccc3)cc2s1 ZINC000216765684 392992920 /nfs/dbraw/zinc/99/29/20/392992920.db2.gz SSWGGVZJFNRVDM-UHFFFAOYSA-N 0 0 257.318 3.374 40 70 CGIBRN CCN1C(=O)CS[C@H]1c1ccn(-c2ccc(F)cc2)c1 ZINC000216707768 189706278 /nfs/dbraw/zinc/70/62/78/189706278.db2.gz JPAWUWRBQVXJBT-HNNXBMFYSA-N 0 0 290.363 3.210 40 70 CGIBRN Nc1nnc(/C=C/c2ccc(OCc3ccccc3)cc2)o1 ZINC000216893150 189707047 /nfs/dbraw/zinc/70/70/47/189707047.db2.gz LILKMGFVCAYPAS-DHZHZOJOSA-N 0 0 293.326 3.401 40 70 CGIBRN Fc1cccc(CSc2n[nH]c(C(F)F)n2)c1 ZINC000216902118 376168890 /nfs/dbraw/zinc/16/88/90/376168890.db2.gz WGCXCVZBHQSWAO-UHFFFAOYSA-N 0 0 259.256 3.174 40 70 CGIBRN COC(=O)c1c(C)n(C(=O)c2ccco2)c2ccccc21 ZINC000216951615 376169814 /nfs/dbraw/zinc/16/98/14/376169814.db2.gz UYJSOXTZZCHHEV-UHFFFAOYSA-N 0 0 283.283 3.018 40 70 CGIBRN CCC(=O)N1CCC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1 ZINC000216649397 189705823 /nfs/dbraw/zinc/70/58/23/189705823.db2.gz UMXKWRFKDWKVMJ-AWEZNQCLSA-N 0 0 299.374 3.161 40 70 CGIBRN CC(C)Oc1cccc(NC(=O)CC2CC[NH+](C)CC2)c1 ZINC000216896109 376168540 /nfs/dbraw/zinc/16/85/40/376168540.db2.gz LNKIVSNMBGKOTF-UHFFFAOYSA-N 0 0 290.407 3.144 40 70 CGIBRN CCN1C(=O)CS[C@@H]1c1ccn(-c2ccc(F)cc2)c1 ZINC000216707715 189706293 /nfs/dbraw/zinc/70/62/93/189706293.db2.gz JPAWUWRBQVXJBT-OAHLLOKOSA-N 0 0 290.363 3.210 40 70 CGIBRN CC(=O)c1ccccc1OCc1nc(C)cc(Cl)n1 ZINC000217395752 376172761 /nfs/dbraw/zinc/17/27/61/376172761.db2.gz IHGXXIPEXPNFPS-UHFFFAOYSA-N 0 0 276.723 3.220 40 70 CGIBRN CCOC(=O)c1c(C)n(C)c2ccc(OC(C)C)cc21 ZINC000217761644 262344613 /nfs/dbraw/zinc/34/46/13/262344613.db2.gz RANVAHCKEJXNOE-UHFFFAOYSA-N 0 0 275.348 3.451 40 70 CGIBRN Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000217457929 302496928 /nfs/dbraw/zinc/49/69/28/302496928.db2.gz TYIFLCXRLDEEGR-NSHDSACASA-N 0 0 265.357 3.099 40 70 CGIBRN CC(=O)c1ccc(OCc2nc(C)cc(Cl)n2)cc1 ZINC000217396094 189709442 /nfs/dbraw/zinc/70/94/42/189709442.db2.gz VVVZBTUHQDDWGT-UHFFFAOYSA-N 0 0 276.723 3.220 40 70 CGIBRN Brc1ccccc1-n1ccc(C2OCCO2)c1 ZINC000216701193 376167272 /nfs/dbraw/zinc/16/72/72/376167272.db2.gz FKUOKJRZGPZQBH-UHFFFAOYSA-N 0 0 294.148 3.285 40 70 CGIBRN Cc1ccc([C@@H](C)NC(=O)CC2CC[NH+](C)CC2)cc1C ZINC000216905173 376168187 /nfs/dbraw/zinc/16/81/87/376168187.db2.gz MVRLJJAMOBZPAF-OAHLLOKOSA-N 0 0 288.435 3.213 40 70 CGIBRN Cc1cccc(CSc2n[nH]c(C(F)(F)F)n2)c1 ZINC000216926847 376169834 /nfs/dbraw/zinc/16/98/34/376169834.db2.gz ACDYXFBPSOIGCW-UHFFFAOYSA-N 0 0 273.283 3.424 40 70 CGIBRN Cc1c(C(N)=O)c2ccccc2n1Cc1ccc(F)cc1 ZINC000216947169 376170273 /nfs/dbraw/zinc/17/02/73/376170273.db2.gz JQBYFVIHPSOMMR-UHFFFAOYSA-N 0 0 282.318 3.236 40 70 CGIBRN CN1C(=O)CS[C@H]1c1ccn(-c2ccccc2Cl)c1 ZINC000216704612 189706477 /nfs/dbraw/zinc/70/64/77/189706477.db2.gz LKBASHSGBDVFKI-AWEZNQCLSA-N 0 0 292.791 3.335 40 70 CGIBRN COc1cccc(-n2ccc([C@H]3OCCS3)c2)c1 ZINC000216702492 376167240 /nfs/dbraw/zinc/16/72/40/376167240.db2.gz LLLNIPODSFXXHR-AWEZNQCLSA-N 0 0 261.346 3.248 40 70 CGIBRN COc1ccc(-n2ccc([C@H]3OCCS3)c2)cc1 ZINC000216703035 376167283 /nfs/dbraw/zinc/16/72/83/376167283.db2.gz WBRPNSBIDPZMFQ-AWEZNQCLSA-N 0 0 261.346 3.248 40 70 CGIBRN COc1cccc(Cn2ccc(-c3ccccn3)n2)c1 ZINC000216693092 189705642 /nfs/dbraw/zinc/70/56/42/189705642.db2.gz IOXZQXMOCVRQLT-UHFFFAOYSA-N 0 0 265.316 3.002 40 70 CGIBRN O=C(NCCOc1ccccc1Cl)C1CCCCC1 ZINC000159449097 372144620 /nfs/dbraw/zinc/14/46/20/372144620.db2.gz ZFRZILNNEJYPKC-UHFFFAOYSA-N 0 0 281.783 3.415 40 70 CGIBRN Cc1ncc(-c2nc(-c3ccccc3Cl)c[nH]2)cn1 ZINC000216625921 376166298 /nfs/dbraw/zinc/16/62/98/376166298.db2.gz LAXRBVXMKAADSN-UHFFFAOYSA-N 0 0 270.723 3.496 40 70 CGIBRN COC(=O)c1cc(C)c(OC(=O)c2ccccc2)c(C)c1 ZINC000216726043 189706358 /nfs/dbraw/zinc/70/63/58/189706358.db2.gz XVVMDCURKXTZNJ-UHFFFAOYSA-N 0 0 284.311 3.309 40 70 CGIBRN Nc1nnc(-c2ccc(OCc3cccc(F)c3)cc2)o1 ZINC000216808099 376168565 /nfs/dbraw/zinc/16/85/65/376168565.db2.gz MQAIZLXPILEIGO-UHFFFAOYSA-N 0 0 285.278 3.037 40 70 CGIBRN COC(=O)c1ccc(OC)c(OCc2cccc(F)c2)c1 ZINC000216804058 376168606 /nfs/dbraw/zinc/16/86/06/376168606.db2.gz RNQWUZGZBYBTDN-UHFFFAOYSA-N 0 0 290.290 3.200 40 70 CGIBRN Fc1cccc(CSc2n[nH]c(C(F)(F)F)n2)c1 ZINC000216860929 376168705 /nfs/dbraw/zinc/16/87/05/376168705.db2.gz VAWSHQQILAAVFV-UHFFFAOYSA-N 0 0 277.246 3.255 40 70 CGIBRN COc1ccccc1CCCNC(=O)/C=C/c1ccccc1 ZINC000217882732 189712476 /nfs/dbraw/zinc/71/24/76/189712476.db2.gz DPPRKKVXGHBPKV-BUHFOSPRSA-N 0 0 295.382 3.457 40 70 CGIBRN CSc1nc(N)cc(-c2ccccc2Cl)n1 ZINC000217367245 376173060 /nfs/dbraw/zinc/17/30/60/376173060.db2.gz KMARXLDVTLNZLW-UHFFFAOYSA-N 0 0 251.742 3.101 40 70 CGIBRN Cc1ncc(-c2nc(-c3ccc(Cl)cc3)c[nH]2)cn1 ZINC000216625986 189705824 /nfs/dbraw/zinc/70/58/24/189705824.db2.gz OMXFESZEUMLCKL-UHFFFAOYSA-N 0 0 270.723 3.496 40 70 CGIBRN Cc1ccc(-c2c[nH]c(-c3cnc(C)nc3)n2)cc1 ZINC000216625861 376166593 /nfs/dbraw/zinc/16/65/93/376166593.db2.gz AIBHRZGVNNXBRZ-UHFFFAOYSA-N 0 0 250.305 3.151 40 70 CGIBRN Cc1ccc(CSc2n[nH]c(C(F)F)n2)cc1 ZINC000216902022 376168568 /nfs/dbraw/zinc/16/85/68/376168568.db2.gz OPZDFCRNSLOFMT-UHFFFAOYSA-N 0 0 255.293 3.343 40 70 CGIBRN COc1cccc(-c2c[nH]c(-c3coc(C)n3)n2)c1 ZINC000216627541 278005949 /nfs/dbraw/zinc/00/59/49/278005949.db2.gz JGQGZIZYGTZODW-UHFFFAOYSA-N 0 0 255.277 3.049 40 70 CGIBRN Cc1c(C(N)=O)c2ccccc2n1Cc1cccc(F)c1 ZINC000216946688 376170700 /nfs/dbraw/zinc/17/07/00/376170700.db2.gz LPNOECZKWGZSKK-UHFFFAOYSA-N 0 0 282.318 3.236 40 70 CGIBRN Cc1ccc(CCC(=O)NCCOc2ccc(C)cc2)cc1 ZINC000218533389 392998134 /nfs/dbraw/zinc/99/81/34/392998134.db2.gz BNJDHDBTLJDFNV-UHFFFAOYSA-N 0 0 297.398 3.431 40 70 CGIBRN CCCCNC(=O)COc1cc(C)nc2c(C)cccc12 ZINC000217430222 376174045 /nfs/dbraw/zinc/17/40/45/376174045.db2.gz ZNJFFBBHGZSFKR-UHFFFAOYSA-N 0 0 286.375 3.147 40 70 CGIBRN Cc1ccc(COc2cccc(-c3nnc(N)o3)c2)cc1 ZINC000216801068 392993036 /nfs/dbraw/zinc/99/30/36/392993036.db2.gz AXEOIYJUAZAUQW-UHFFFAOYSA-N 0 0 281.315 3.206 40 70 CGIBRN Cc1ccc2nc(-n3ncc4ccccc4c3=O)sc2c1 ZINC000216736091 292387491 /nfs/dbraw/zinc/38/74/91/292387491.db2.gz ZDEJUUBYNOJYIN-UHFFFAOYSA-N 0 0 293.351 3.304 40 70 CGIBRN Cc1cc(-c2noc(-c3ccccc3)n2)ccc1N ZINC000216675454 280289660 /nfs/dbraw/zinc/28/96/60/280289660.db2.gz QABJVKTYQGRGNS-UHFFFAOYSA-N 0 0 251.289 3.294 40 70 CGIBRN COc1ccc(Cc2nc(-c3cccnc3)c[nH]2)cc1 ZINC000216627876 376165910 /nfs/dbraw/zinc/16/59/10/376165910.db2.gz QCECPSCWFSRPOO-UHFFFAOYSA-N 0 0 265.316 3.071 40 70 CGIBRN COC(=O)c1ccc(OC)c(OCc2ccccc2F)c1 ZINC000216803660 376168505 /nfs/dbraw/zinc/16/85/05/376168505.db2.gz XAVKWQMGPMDJHG-UHFFFAOYSA-N 0 0 290.290 3.200 40 70 CGIBRN C[C@@H]1C[C@]2(C)Oc3ccccc3[C@@H]3OC[C@@]1(CO)[C@H](C)[C@@H]32 ZINC000217360839 376173173 /nfs/dbraw/zinc/17/31/73/376173173.db2.gz QGYCBFBDEJEBLL-OJYWELSWSA-N 0 0 288.387 3.180 40 70 CGIBRN c1ccn(-c2cnn(Cc3noc(C4CCCCC4)n3)c2)c1 ZINC000160907845 542155982 /nfs/dbraw/zinc/15/59/82/542155982.db2.gz GPKLRTZOICLYFN-UHFFFAOYSA-N 0 0 297.362 3.153 40 70 CGIBRN CN(CCCNC(=O)/C=C/c1ccccc1)c1ccccc1 ZINC000217886609 189712187 /nfs/dbraw/zinc/71/21/87/189712187.db2.gz XIJZEEZWVUNUSC-BUHFOSPRSA-N 0 0 294.398 3.343 40 70 CGIBRN CSc1ccccc1NC(=O)CC1CC[NH+](C)CC1 ZINC000216895638 376169043 /nfs/dbraw/zinc/16/90/43/376169043.db2.gz STCCPDOISLBEIN-UHFFFAOYSA-N 0 0 278.421 3.079 40 70 CGIBRN COc1ccccc1NCc1c(C)[nH]c2ccccc2c1=O ZINC000217427922 376174624 /nfs/dbraw/zinc/17/46/24/376174624.db2.gz KLVYZQMXBLPOSP-UHFFFAOYSA-N 0 0 294.354 3.457 40 70 CGIBRN COc1ccccc1Cc1nnc(-c2cccs2)o1 ZINC000216669393 376166794 /nfs/dbraw/zinc/16/67/94/376166794.db2.gz MOZRCFHSLBZEBB-UHFFFAOYSA-N 0 0 272.329 3.398 40 70 CGIBRN Nc1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)o1 ZINC000216808041 376168424 /nfs/dbraw/zinc/16/84/24/376168424.db2.gz CBUCKZAURDEHPF-UHFFFAOYSA-N 0 0 285.278 3.037 40 70 CGIBRN CCC(=O)N1CCC(c2nnc(-c3ccc(C)cc3)o2)CC1 ZINC000216633053 189705612 /nfs/dbraw/zinc/70/56/12/189705612.db2.gz JECMZIFSXNJEGH-UHFFFAOYSA-N 0 0 299.374 3.161 40 70 CGIBRN Cc1c(C(N)=O)c2ccccc2n1C(=O)c1cccc(C)c1 ZINC000216949922 189707423 /nfs/dbraw/zinc/70/74/23/189707423.db2.gz JQVBFYYUOWQYNI-UHFFFAOYSA-N 0 0 292.338 3.046 40 70 CGIBRN COc1ccccc1-c1c[nH]c(-c2coc(C)n2)n1 ZINC000216627675 376166316 /nfs/dbraw/zinc/16/63/16/376166316.db2.gz JIBCJKCHEIXKQM-UHFFFAOYSA-N 0 0 255.277 3.049 40 70 CGIBRN COc1cccc(-c2c[nH]c(-c3ccncc3)n2)c1 ZINC000216625741 189705849 /nfs/dbraw/zinc/70/58/49/189705849.db2.gz IJRRBUGFQRZKMR-UHFFFAOYSA-N 0 0 251.289 3.147 40 70 CGIBRN COc1cccc(C(=O)NCCCc2ccccc2OC)c1 ZINC000217938397 189712744 /nfs/dbraw/zinc/71/27/44/189712744.db2.gz VQZHPYXUTLFPJQ-UHFFFAOYSA-N 0 0 299.370 3.066 40 70 CGIBRN C[C@@H]1C[C@]2(C)Oc3ccccc3[C@@H]3OC[C@]1(CO)[C@@H](C)[C@H]32 ZINC000217356045 376172618 /nfs/dbraw/zinc/17/26/18/376172618.db2.gz QGYCBFBDEJEBLL-QPBRWFPCSA-N 0 0 288.387 3.180 40 70 CGIBRN CCC(=O)N1CCC[C@@H](c2nnc(-c3ccccc3C)o2)C1 ZINC000216647107 376166552 /nfs/dbraw/zinc/16/65/52/376166552.db2.gz OFORAQMZPWVCBC-CYBMUJFWSA-N 0 0 299.374 3.161 40 70 CGIBRN CCc1ccc(-n2ccc([C@H]3SCC(=O)N3C)c2)cc1 ZINC000216705958 189706159 /nfs/dbraw/zinc/70/61/59/189706159.db2.gz JAETWGZNWYQPDZ-MRXNPFEDSA-N 0 0 286.400 3.244 40 70 CGIBRN CCC(=O)N1CCC[C@H](c2nnc(-c3ccccc3C)o2)C1 ZINC000216647150 376166751 /nfs/dbraw/zinc/16/67/51/376166751.db2.gz OFORAQMZPWVCBC-ZDUSSCGKSA-N 0 0 299.374 3.161 40 70 CGIBRN Cc1ccc([C@@H](C)NC(=O)CC2CC[NH+](C)CC2)c(C)c1 ZINC000216901728 376168692 /nfs/dbraw/zinc/16/86/92/376168692.db2.gz MTRNASDKFNQINB-OAHLLOKOSA-N 0 0 288.435 3.213 40 70 CGIBRN COc1ccc(-c2c[nH]c(-c3ccccn3)n2)cc1 ZINC000216624460 277859732 /nfs/dbraw/zinc/85/97/32/277859732.db2.gz VMLLYWJLGQXAEN-UHFFFAOYSA-N 0 0 251.289 3.147 40 70 CGIBRN CN1C(=O)CS[C@@H]1c1ccn(-c2cccc(Cl)c2)c1 ZINC000216704680 189706084 /nfs/dbraw/zinc/70/60/84/189706084.db2.gz OVEUWACUICIGJZ-CQSZACIVSA-N 0 0 292.791 3.335 40 70 CGIBRN O=C(NCCOc1ccccc1Cl)c1ccc(F)cc1 ZINC000159489881 372149050 /nfs/dbraw/zinc/14/90/50/372149050.db2.gz RDWYJMPSOZFTAU-UHFFFAOYSA-N 0 0 293.725 3.288 40 70 CGIBRN Nc1nnc(/C=C/c2cccc(OCc3ccccc3)c2)o1 ZINC000216905627 376168614 /nfs/dbraw/zinc/16/86/14/376168614.db2.gz KAVKBUPNPOIKJG-MDZDMXLPSA-N 0 0 293.326 3.401 40 70 CGIBRN COc1ccccc1-c1cc(-c2cccnc2)on1 ZINC000216699102 189706309 /nfs/dbraw/zinc/70/63/09/189706309.db2.gz HHZZVXAVDFNITG-UHFFFAOYSA-N 0 0 252.273 3.412 40 70 CGIBRN CSc1nc(N)cc(-c2ccc(Cl)cc2)n1 ZINC000217367153 189708926 /nfs/dbraw/zinc/70/89/26/189708926.db2.gz JPJRTEZKWYJTFN-UHFFFAOYSA-N 0 0 251.742 3.101 40 70 CGIBRN S=C(c1cccs1)N1CCc2ccccc2C1 ZINC000217665944 346291104 /nfs/dbraw/zinc/29/11/04/346291104.db2.gz HLCSDAIMKBAMMO-UHFFFAOYSA-N 0 0 259.399 3.482 40 70 CGIBRN COC(=O)c1ccc(OC)c(OCc2ccc(F)cc2)c1 ZINC000216804112 189706636 /nfs/dbraw/zinc/70/66/36/189706636.db2.gz CBVHNUWWHBHBAN-UHFFFAOYSA-N 0 0 290.290 3.200 40 70 CGIBRN Clc1cccc(Cc2nc(-c3cccnc3)no2)c1 ZINC000216670037 376165826 /nfs/dbraw/zinc/16/58/26/376165826.db2.gz CGKGDCLTMUWRDI-UHFFFAOYSA-N 0 0 271.707 3.376 40 70 CGIBRN CC(C)(C)OC(=O)NCc1cnc2c(c1)CCCCC2 ZINC000217782799 130763670 /nfs/dbraw/zinc/76/36/70/130763670.db2.gz USRSAYFMGINVEL-UHFFFAOYSA-N 0 0 276.380 3.375 40 70 CGIBRN CC(C)(C)OC(=O)N1CC=C(C(F)(F)F)CC1 ZINC000160239821 277179754 /nfs/dbraw/zinc/17/97/54/277179754.db2.gz HJGCURJSUUAGIT-UHFFFAOYSA-N 0 0 251.248 3.116 40 70 CGIBRN Cc1ccccc1Cn1cc(C(N)=O)c2ccccc21 ZINC000216946300 189707145 /nfs/dbraw/zinc/70/71/45/189707145.db2.gz YZVYDQBGDVBOQJ-UHFFFAOYSA-N 0 0 264.328 3.097 40 70 CGIBRN Cc1c(C(N)=O)c2ccccc2n1Cc1ccccc1F ZINC000216946468 189707288 /nfs/dbraw/zinc/70/72/88/189707288.db2.gz RBDFUKDUTWOYQK-UHFFFAOYSA-N 0 0 282.318 3.236 40 70 CGIBRN COC(=O)c1cccc(Cn2ccc(-c3cccs3)n2)c1 ZINC000216692075 376166712 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