smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccccc1Cn1ccc(-c2cccs2)n1 ZINC000216691764 189705626 /nfs/dbraw/zinc/70/56/26/189705626.db2.gz XVMJBRYCGIORPP-UHFFFAOYSA-N 0 0 258.321 3.799 40 70 CHIBRN Clc1cccc(Cn2ccc(-c3ccncc3)n2)c1 ZINC000216694685 189705645 /nfs/dbraw/zinc/70/56/45/189705645.db2.gz IZIZJTVAZBDHFU-UHFFFAOYSA-N 0 0 269.735 3.647 40 70 CHIBRN CNc1ccc(OC)c(-c2cc3ccccc3oc2=O)c1 ZINC000216938325 189707498 /nfs/dbraw/zinc/70/74/98/189707498.db2.gz PLONPXVRKQGFIO-UHFFFAOYSA-N 0 0 281.311 3.510 40 70 CHIBRN CCNc1ccccc1-c1cc2ccccc2oc1=O ZINC000216937837 570348026 /nfs/dbraw/zinc/34/80/26/570348026.db2.gz IZCPDEZJRDFGBD-UHFFFAOYSA-N 0 0 265.312 3.892 40 70 CHIBRN Clc1cccc(Cn2ccc(-c3ccco3)n2)c1 ZINC000216690617 189705698 /nfs/dbraw/zinc/70/56/98/189705698.db2.gz BGZHNPOLMYKUTH-UHFFFAOYSA-N 0 0 258.708 3.845 40 70 CHIBRN CNc1cc([C@@H](C)N(C)C(=O)OC(C)(C)C)ccc1C ZINC000218283226 130767447 /nfs/dbraw/zinc/76/74/47/130767447.db2.gz MFOJBDZPUQUMBD-GFCCVEGCSA-N 0 0 278.396 3.965 40 70 CHIBRN CCCn1c(C)c(C(=O)OCC)c2cc(OCC)ccc21 ZINC000217760330 262344405 /nfs/dbraw/zinc/34/44/05/262344405.db2.gz MJDJCDJJSYPMHC-UHFFFAOYSA-N 0 0 289.375 3.935 40 70 CHIBRN Fc1ccc(Cn2ccc(-c3cccs3)n2)cc1 ZINC000216691828 570306192 /nfs/dbraw/zinc/30/61/92/570306192.db2.gz GSXMEGKYQZZOHJ-UHFFFAOYSA-N 0 0 258.321 3.799 40 70 CHIBRN CNc1cccc(-c2cc3ccccc3oc2=O)c1C ZINC000216938597 570347948 /nfs/dbraw/zinc/34/79/48/570347948.db2.gz RLASBRWQQPKRMY-UHFFFAOYSA-N 0 0 265.312 3.810 40 70 CHIBRN CC(C)Oc1cccc(CNC(=O)/C=C/c2ccccc2)c1 ZINC000217882127 189712152 /nfs/dbraw/zinc/71/21/52/189712152.db2.gz YGSUHNUIBNRUNI-VAWYXSNFSA-N 0 0 295.382 3.803 40 70 CHIBRN COc1cccc(Cn2ccc(-c3cccs3)n2)c1 ZINC000216692212 570306150 /nfs/dbraw/zinc/30/61/50/570306150.db2.gz OPGQHNCTEZMVLU-UHFFFAOYSA-N 0 0 270.357 3.669 40 70 CHIBRN CCCCc1ccc(NC(=O)CC2CC[NH+](C)CC2)cc1 ZINC000216895692 570306854 /nfs/dbraw/zinc/30/68/54/570306854.db2.gz YLEYDVZNJCSTPX-UHFFFAOYSA-N 0 0 288.435 3.700 40 70 CHIBRN CCCC[C@H]1OC[C@@]2(COC(C)=O)[C@H](C)[C@@H]1C(C)=C[C@@H]2C ZINC000217351261 570307657 /nfs/dbraw/zinc/30/76/57/570307657.db2.gz PTOBLQWYQHCBCQ-XGAARHLOSA-N 0 0 294.435 3.973 40 70 CHIBRN CNc1cc(C)ccc1-c1cc2ccccc2oc1=O ZINC000216937894 570347866 /nfs/dbraw/zinc/34/78/66/570347866.db2.gz WWJCVAWFPWTJOT-UHFFFAOYSA-N 0 0 265.312 3.810 40 70 CHIBRN FC(F)(F)c1ccccc1-n1ccc(C2OCCO2)c1 ZINC000216700995 570306237 /nfs/dbraw/zinc/30/62/37/570306237.db2.gz MCAJECBMPAXERE-UHFFFAOYSA-N 0 0 283.249 3.542 40 70 CHIBRN CC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 ZINC000216939130 570307181 /nfs/dbraw/zinc/30/71/81/570307181.db2.gz YBAIMHSHQLCASN-UHFFFAOYSA-N 0 0 264.280 3.663 40 70 CHIBRN COC(=O)c1ccc(C)c(-c2cc3ccccc3oc2=O)c1 ZINC000216936464 570348079 /nfs/dbraw/zinc/34/80/79/570348079.db2.gz CLSNCAPLVLMACP-UHFFFAOYSA-N 0 0 294.306 3.555 40 70 CHIBRN CCCC[C@@H]1OC[C@@]2(COC(C)=O)[C@H](C)[C@@H]1C(C)=C[C@@H]2C ZINC000217351182 189709160 /nfs/dbraw/zinc/70/91/60/189709160.db2.gz PTOBLQWYQHCBCQ-QJESEZNXSA-N 0 0 294.435 3.973 40 70 CHIBRN CCc1ccccc1-n1ccc([C@H]2OCCS2)c1 ZINC000216703592 570306463 /nfs/dbraw/zinc/30/64/63/570306463.db2.gz AOTAPSIZZUJHDM-HNNXBMFYSA-N 0 0 259.374 3.802 40 70 CHIBRN CCOc1ccc(-n2ccc([C@@H]3OCCS3)c2)cc1 ZINC000216703098 570306481 /nfs/dbraw/zinc/30/64/81/570306481.db2.gz UFEQDONOVBLWKL-OAHLLOKOSA-N 0 0 275.373 3.638 40 70 CHIBRN CC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 ZINC000216939099 189707568 /nfs/dbraw/zinc/70/75/68/189707568.db2.gz KYLZIQRWQGLACE-UHFFFAOYSA-N 0 0 264.280 3.663 40 70 CHIBRN CC(C)(C)OC(=O)NCc1ccc(-c2ccccc2)nc1 ZINC000217782206 567175539 /nfs/dbraw/zinc/17/55/39/567175539.db2.gz VTEADJJINFGRNB-UHFFFAOYSA-N 0 0 284.359 3.773 40 70 CHIBRN CCNc1cc(OC)ccc1-c1cc2ccccc2oc1=O ZINC000216937942 570348073 /nfs/dbraw/zinc/34/80/73/570348073.db2.gz KLWZXHOPSUHKMF-UHFFFAOYSA-N 0 0 295.338 3.900 40 70 CHIBRN CCc1ccc(-n2ccc([C@@H]3OCCS3)c2)cc1 ZINC000216703213 570306461 /nfs/dbraw/zinc/30/64/61/570306461.db2.gz MQLYPCYACCJNGW-OAHLLOKOSA-N 0 0 259.374 3.802 40 70 CHIBRN CCOc1cccc(-n2ccc([C@H]3OCCS3)c2)c1 ZINC000216704049 570306474 /nfs/dbraw/zinc/30/64/74/570306474.db2.gz DPTHUOFRFPMSAG-HNNXBMFYSA-N 0 0 275.373 3.638 40 70 CHIBRN CNc1ccccc1-c1cc2ccccc2oc1=O ZINC000216937865 570307175 /nfs/dbraw/zinc/30/71/75/570307175.db2.gz VOLGWLIQRLGRKB-UHFFFAOYSA-N 0 0 251.285 3.502 40 70 CHIBRN CC(C)C(NC(=O)c1ccccc1Br)C(C)C ZINC000218219743 570308673 /nfs/dbraw/zinc/30/86/73/570308673.db2.gz AZMKOFBJSYYDGG-UHFFFAOYSA-N 0 0 298.224 3.860 40 70 CHIBRN CCNc1ccc(-c2cc3ccccc3oc2=O)c(OC)c1 ZINC000216938909 570348213 /nfs/dbraw/zinc/34/82/13/570348213.db2.gz AGFCQZZGIIVIOZ-UHFFFAOYSA-N 0 0 295.338 3.900 40 70 CHIBRN c1coc(CN2CCO[C@@H]2c2ccn(-c3ccccc3)c2)c1 ZINC000216745277 189706325 /nfs/dbraw/zinc/70/63/25/189706325.db2.gz XMCKKJVRROJEBR-GOSISDBHSA-N 0 0 294.354 3.601 40 70 CHIBRN CCOc1ccc(-c2cc(-c3cccnc3)on2)cc1 ZINC000216699170 570306202 /nfs/dbraw/zinc/30/62/02/570306202.db2.gz OSAGPAVDNTYLRO-UHFFFAOYSA-N 0 0 266.300 3.802 40 70 CHIBRN Cc1cc(Cl)nc(COc2cccc3cccnc32)n1 ZINC000159727227 188439438 /nfs/dbraw/zinc/43/94/38/188439438.db2.gz QJAHMGGWOCUMLH-UHFFFAOYSA-N 0 0 285.734 3.566 40 70 CHIBRN CC(C)(C)OC(=O)NCc1cnc2c(c1)CCCCCC2 ZINC000217782877 130763268 /nfs/dbraw/zinc/76/32/68/130763268.db2.gz HYIOYBOIFBTLNP-UHFFFAOYSA-N 0 0 290.407 3.765 40 70 CHIBRN CCOc1ccccc1-n1ccc([C@@H]2OCCS2)c1 ZINC000216703880 570306466 /nfs/dbraw/zinc/30/64/66/570306466.db2.gz VMKMFHSJUQQLGY-OAHLLOKOSA-N 0 0 275.373 3.638 40 70 CHIBRN COc1ccccc1NC(=O)Nc1c(F)cccc1F ZINC000217268021 570307519 /nfs/dbraw/zinc/30/75/19/570307519.db2.gz MGPZUWXQYCAAKX-UHFFFAOYSA-N 0 0 278.258 3.617 40 70 CHIBRN CCNC(=O)Nc1ccc(Nc2ccccc2)cc1 ZINC000217307194 260098226 /nfs/dbraw/zinc/09/82/26/260098226.db2.gz DXVXEODKOUQVQB-UHFFFAOYSA-N 0 0 255.321 3.572 40 70 CHIBRN CCOC(=O)c1c(C)n(CC)c2ccc(OC(C)C)cc21 ZINC000217761753 262344692 /nfs/dbraw/zinc/34/46/92/262344692.db2.gz BGSBSJCHWCZWSZ-UHFFFAOYSA-N 0 0 289.375 3.934 40 70 CHIBRN CCOc1ccccc1-n1ccc([C@H]2OCCS2)c1 ZINC000216703933 570306459 /nfs/dbraw/zinc/30/64/59/570306459.db2.gz VMKMFHSJUQQLGY-HNNXBMFYSA-N 0 0 275.373 3.638 40 70 CHIBRN COc1cccc(-c2nc(-c3cccs3)c[nH]2)c1 ZINC000216628304 570305893 /nfs/dbraw/zinc/30/58/93/570305893.db2.gz BNKHNJFJVSZCIY-UHFFFAOYSA-N 0 0 256.330 3.814 40 70 CHIBRN COc1cccc(-c2cc(-c3cccs3)n[nH]2)c1 ZINC000216696723 570306206 /nfs/dbraw/zinc/30/62/06/570306206.db2.gz IOLDVMYOTQRJKT-UHFFFAOYSA-N 0 0 256.330 3.814 40 70 CHIBRN COC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1C ZINC000216936280 570306840 /nfs/dbraw/zinc/30/68/40/570306840.db2.gz NLMSUHASCXMAKC-UHFFFAOYSA-N 0 0 294.306 3.555 40 70 CHIBRN CCCOc1ccc2nc(-n3nc(C)cc3C)sc2c1 ZINC000216872683 570346966 /nfs/dbraw/zinc/34/69/66/570346966.db2.gz TXKUQEWAXXHPQW-UHFFFAOYSA-N 0 0 287.388 3.888 40 70 CHIBRN CCOc1ccc(C)c2sc(-n3nc(C)cc3C)nc21 ZINC000216876516 570346970 /nfs/dbraw/zinc/34/69/70/570346970.db2.gz QLHQWJWVZHMTPS-UHFFFAOYSA-N 0 0 287.388 3.806 40 70 CHIBRN CNc1cc(-c2cc3ccccc3oc2=O)ccc1F ZINC000216938745 189707322 /nfs/dbraw/zinc/70/73/22/189707322.db2.gz SKKXWOQZJBYGRI-UHFFFAOYSA-N 0 0 269.275 3.641 40 70 CHIBRN Cc1ccc(OC[C@@H](C)NC(=O)CCc2ccccc2)cc1 ZINC000218171806 189713964 /nfs/dbraw/zinc/71/39/64/189713964.db2.gz UXBIORGSTHDZRE-MRXNPFEDSA-N 0 0 297.398 3.511 40 70 CHIBRN O=C(Nc1ccccn1)[C@@]12C[C@H]3C[C@@H](C1)C[C@](Cl)(C3)C2 ZINC000217768528 262344446 /nfs/dbraw/zinc/34/44/46/262344446.db2.gz RQAMBFSAWBKMLZ-CRJCFHLZSA-N 0 0 290.794 3.598 40 70 CHIBRN CSc1ccc(-c2cc(-c3cccnc3)[nH]n2)cc1 ZINC000216696946 570306209 /nfs/dbraw/zinc/30/62/09/570306209.db2.gz VGHUOKABKURMMJ-UHFFFAOYSA-N 0 0 267.357 3.861 40 70 CHIBRN O=C(CCc1ccccc1)NCCCc1ccc(F)cc1 ZINC000218170953 570308638 /nfs/dbraw/zinc/30/86/38/570308638.db2.gz BLVNXSADZIGSLE-UHFFFAOYSA-N 0 0 285.362 3.507 40 70 CHIBRN CCNc1ccc(OC)c(-c2cc3ccccc3oc2=O)c1 ZINC000216938359 189707419 /nfs/dbraw/zinc/70/74/19/189707419.db2.gz RDBQGIOMUZIYPQ-UHFFFAOYSA-N 0 0 295.338 3.900 40 70 CHIBRN COC(=O)c1cc(C)c(OCc2ccccc2C)c(C)c1 ZINC000216725732 570345870 /nfs/dbraw/zinc/34/58/70/570345870.db2.gz BPACPGBDEHHPHY-UHFFFAOYSA-N 0 0 284.355 3.977 40 70 CHIBRN Fc1ccccc1Cc1nnc(-c2cccs2)o1 ZINC000216669642 189705634 /nfs/dbraw/zinc/70/56/34/189705634.db2.gz ZDMDDKNMQIXRMG-UHFFFAOYSA-N 0 0 260.293 3.528 40 70 CHIBRN F[C@]1(Br)[C@H]2[C@@H]1C1(CC1)[C@@H]1[C@@H]3C=C[C@H]([C@H]21)C31CC1 ZINC000217372099 189709867 /nfs/dbraw/zinc/70/98/67/189709867.db2.gz PQVHWNNEXXKKEF-IFVFDKPYSA-N 0 0 295.195 3.915 40 70 CHIBRN Cc1nc(-c2nc(-c3ccccc3Cl)c[nH]2)co1 ZINC000216627281 570305878 /nfs/dbraw/zinc/30/58/78/570305878.db2.gz QSFBZVBUGOVYLO-UHFFFAOYSA-N 0 0 259.696 3.694 40 70 CHIBRN CC(C)CNc1ncnc(Cl)c1-c1ccccc1 ZINC000217687188 570308315 /nfs/dbraw/zinc/30/83/15/570308315.db2.gz GOMCZTQHPMWEKZ-UHFFFAOYSA-N 0 0 261.756 3.865 40 70 CHIBRN O=C(/C=C/c1ccccc1)NCCCc1ccc(F)cc1 ZINC000217882634 189712375 /nfs/dbraw/zinc/71/23/75/189712375.db2.gz IPDDULKFZULPCV-JLHYYAGUSA-N 0 0 283.346 3.588 40 70 CHIBRN Clc1cccc(Cn2ccc(-c3cccnc3)n2)c1 ZINC000216693579 570306159 /nfs/dbraw/zinc/30/61/59/570306159.db2.gz BVFLDTOBRYYWCO-UHFFFAOYSA-N 0 0 269.735 3.647 40 70 CHIBRN CCOc1ccc(-n2ccc([C@H]3OCCS3)c2)cc1 ZINC000216703145 570306484 /nfs/dbraw/zinc/30/64/84/570306484.db2.gz UFEQDONOVBLWKL-HNNXBMFYSA-N 0 0 275.373 3.638 40 70 CHIBRN COC(=O)c1cc(C)c(OCc2ccc(C)cc2)c(C)c1 ZINC000216725580 570345900 /nfs/dbraw/zinc/34/59/00/570345900.db2.gz WGCJQJLGQLEQSE-UHFFFAOYSA-N 0 0 284.355 3.977 40 70 CHIBRN Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)OC(C)(C)C ZINC000217459043 567944360 /nfs/dbraw/zinc/94/43/60/567944360.db2.gz FGBRHWUUNRCKQV-ZDUSSCGKSA-N 0 0 293.411 3.879 40 70 CHIBRN Cc1nc(-c2nc(-c3ccc(Cl)cc3)c[nH]2)co1 ZINC000216627342 570305845 /nfs/dbraw/zinc/30/58/45/570305845.db2.gz JCZCLUPFSWVHMU-UHFFFAOYSA-N 0 0 259.696 3.694 40 70 CHIBRN Clc1cccc(-n2ccc([C@H]3OCCS3)c2)c1 ZINC000216702053 570306153 /nfs/dbraw/zinc/30/61/53/570306153.db2.gz ZIYQVOMAVYETJU-ZDUSSCGKSA-N 0 0 265.765 3.893 40 70 CHIBRN CCOc1ccccc1-c1cc(-c2cccnc2)on1 ZINC000216699449 570306215 /nfs/dbraw/zinc/30/62/15/570306215.db2.gz GJHBIJYBIRILPA-UHFFFAOYSA-N 0 0 266.300 3.802 40 70 CHIBRN Clc1ncnc(N2CCCCC2)c1-c1ccccc1 ZINC000217688168 570308275 /nfs/dbraw/zinc/30/82/75/570308275.db2.gz FWCVPUZSGNYBLV-UHFFFAOYSA-N 0 0 273.767 3.787 40 70 CHIBRN COc1ccccc1-c1cc(-c2cccs2)n[nH]1 ZINC000216696797 570306124 /nfs/dbraw/zinc/30/61/24/570306124.db2.gz NLKVPTPWWZINRA-UHFFFAOYSA-N 0 0 256.330 3.814 40 70 CHIBRN F[C@@]1(Br)[C@H]2[C@@H]1C1(CC1)[C@@H]1[C@@H]3C=C[C@H]([C@H]21)C31CC1 ZINC000217372014 570307942 /nfs/dbraw/zinc/30/79/42/570307942.db2.gz PQVHWNNEXXKKEF-UPVLJWBNSA-N 0 0 295.195 3.915 40 70 CHIBRN Clc1ccccc1-n1ccc([C@@H]2OCCS2)c1 ZINC000216701893 189706273 /nfs/dbraw/zinc/70/62/73/189706273.db2.gz UWPULTSYOGQNRF-CYBMUJFWSA-N 0 0 265.765 3.893 40 70 CHIBRN Fc1ccc(CCCNC(=S)Nc2ccccc2)cc1 ZINC000217934969 189712918 /nfs/dbraw/zinc/71/29/18/189712918.db2.gz KBSQHACXQSGGDD-UHFFFAOYSA-N 0 0 288.391 3.745 40 70 CHIBRN Clc1ccc(-n2ccc([C@@H]3OCCS3)c2)cc1 ZINC000216702112 570306171 /nfs/dbraw/zinc/30/61/71/570306171.db2.gz ODSYCIZJWOCPEG-CYBMUJFWSA-N 0 0 265.765 3.893 40 70 CHIBRN CCN(CC)c1ncnc(Cl)c1-c1ccccc1 ZINC000217693355 570308304 /nfs/dbraw/zinc/30/83/04/570308304.db2.gz ZAMUDOXBLVNHDF-UHFFFAOYSA-N 0 0 261.756 3.643 40 70 CHIBRN Cc1cccc(Cn2ccc(-c3cccs3)n2)c1 ZINC000216691429 189705926 /nfs/dbraw/zinc/70/59/26/189705926.db2.gz WOYMDRUHBOVUGV-UHFFFAOYSA-N 0 0 254.358 3.968 40 70 CHIBRN CCCn1c(C)c(C(=O)OCC)c2cc(OC)ccc21 ZINC000217759981 262344430 /nfs/dbraw/zinc/34/44/30/262344430.db2.gz SLFUHCAHYCSKES-UHFFFAOYSA-N 0 0 275.348 3.545 40 70 CHIBRN CCc1ccc(-c2cc(-c3cccnc3)on2)cc1 ZINC000216699300 570306181 /nfs/dbraw/zinc/30/61/81/570306181.db2.gz HCGGNANYJKCUKI-UHFFFAOYSA-N 0 0 250.301 3.966 40 70 CHIBRN Clc1cccc(Cn2ccc(-c3ccccn3)n2)c1 ZINC000216692662 570306220 /nfs/dbraw/zinc/30/62/20/570306220.db2.gz OHWBFIKMODNEBP-UHFFFAOYSA-N 0 0 269.735 3.647 40 70 CHIBRN Clc1ccccc1-n1ccc([C@H]2OCCS2)c1 ZINC000216701944 570306234 /nfs/dbraw/zinc/30/62/34/570306234.db2.gz UWPULTSYOGQNRF-ZDUSSCGKSA-N 0 0 265.765 3.893 40 70 CHIBRN CNc1cc(-c2cc3ccccc3oc2=O)ccc1OC ZINC000216938831 570307184 /nfs/dbraw/zinc/30/71/84/570307184.db2.gz GKQXFVLCYZIASN-UHFFFAOYSA-N 0 0 281.311 3.510 40 70 CHIBRN CNc1cc([C@H](C)N(C)C(=O)OC(C)(C)C)ccc1C ZINC000218283274 566842998 /nfs/dbraw/zinc/84/29/98/566842998.db2.gz MFOJBDZPUQUMBD-LBPRGKRZSA-N 0 0 278.396 3.965 40 70 CHIBRN COc1ccccc1-c1c[nH]c(-c2cccs2)n1 ZINC000216627170 570305808 /nfs/dbraw/zinc/30/58/08/570305808.db2.gz ZXKLDOPDABGAMV-UHFFFAOYSA-N 0 0 256.330 3.814 40 70 CHIBRN Clc1ccccc1Cn1ccc(-c2ccncc2)n1 ZINC000216694624 570306122 /nfs/dbraw/zinc/30/61/22/570306122.db2.gz LQMFLQLCRAMSJI-UHFFFAOYSA-N 0 0 269.735 3.647 40 70 CHIBRN FC(F)(F)c1ccc(-n2ccc(C3OCCO3)c2)cc1 ZINC000216701057 570306178 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