smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc2c(c1)sc1sc3ccccc3c21 ZINC000000049648 567901930 /nfs/dbraw/zinc/90/19/30/567901930.db2.gz NZYSLUQCAZYCMM-UHFFFAOYSA-N 0 0 297.404 5.228 40 5 CKBBRN Nc1ccc2c(c1)sc1c3ccc(Cl)cc3sc21 ZINC000000049655 567901736 /nfs/dbraw/zinc/90/17/36/567901736.db2.gz XPAOVBRUCSFGTG-UHFFFAOYSA-N 0 0 289.812 5.505 40 5 CKBBRN Clc1nc2ccccc2c2cc3ccccc3cc12 ZINC000000393034 567828551 /nfs/dbraw/zinc/82/85/51/567828551.db2.gz LXDJWXPERRCZRQ-UHFFFAOYSA-N 0 0 263.727 5.195 40 5 CKBBRN O=c1cc(-c2ccccc2)oc2c3ccccc3ccc12 ZINC000000488737 570273973 /nfs/dbraw/zinc/27/39/73/570273973.db2.gz VFMMPHCGEFXGIP-UHFFFAOYSA-O 0 0 273.311 5.240 40 5 CKBBRN Cc1ccccc1-c1cc(C)c2c(ccc3ccccc32)n1 ZINC000001506426 567931835 /nfs/dbraw/zinc/93/18/35/567931835.db2.gz FGVOZELYYHUCQS-UHFFFAOYSA-N 0 0 283.374 5.672 40 5 CKBBRN CCc1ccc(-c2cc(C)c3c(ccc4ccccc43)n2)cc1 ZINC000001512747 567932174 /nfs/dbraw/zinc/93/21/74/567932174.db2.gz MRDARLFMISBTTJ-UHFFFAOYSA-N 0 0 297.401 5.926 40 5 CKBBRN Cc1nc2cccc3ccc4c5ccccc5cc1c4c32 ZINC000001564808 567838091 /nfs/dbraw/zinc/83/80/91/567838091.db2.gz UXYMNEAYBFLHEL-UHFFFAOYSA-N 0 0 267.331 5.441 40 5 CKBBRN c1ccc2c(c1)cc1ncc3cccc4ccc2c1c43 ZINC000001564809 567837869 /nfs/dbraw/zinc/83/78/69/567837869.db2.gz PEBQIFMWCGMHEB-UHFFFAOYSA-N 0 0 253.304 5.132 40 5 CKBBRN c1ccc2c(c1)cc1ccc3cccc4ncc2c1c34 ZINC000001564811 567838198 /nfs/dbraw/zinc/83/81/98/567838198.db2.gz NLBIGNMWLDESFD-UHFFFAOYSA-N 0 0 253.304 5.132 40 5 CKBBRN Cc1nc2cccc3ccc4cc5ccccc5c1c4c32 ZINC000001564812 567838168 /nfs/dbraw/zinc/83/81/68/567838168.db2.gz RJZHEKSZDBXFBS-UHFFFAOYSA-N 0 0 267.331 5.441 40 5 CKBBRN CCN(CC)c1cc(=S)c2c(ccc3ccccc32)o1 ZINC000001572560 567838426 /nfs/dbraw/zinc/83/84/26/567838426.db2.gz BRIBCOPZTXYLRY-UHFFFAOYSA-N 0 0 283.396 5.162 40 5 CKBBRN c1ccc2c3cccc4sc5cccc(c5c43)c2c1 ZINC000001576156 567838364 /nfs/dbraw/zinc/83/83/64/567838364.db2.gz GFFHWBASMBTYKN-UHFFFAOYSA-N 0 0 258.345 5.799 40 5 CKBBRN Cc1c2ccccc2c2ccccc2c1-c1ccccc1 ZINC000001578688 567838320 /nfs/dbraw/zinc/83/83/20/567838320.db2.gz VASMZEZNNVGPBU-UHFFFAOYSA-N 0 0 268.359 5.968 40 5 CKBBRN c1cnc2cc3ccc4cccc5ccc(c2c1)c3c45 ZINC000001593777 169721481 /nfs/dbraw/zinc/72/14/81/169721481.db2.gz VYJCOVWIXYZRQK-UHFFFAOYSA-N 0 0 253.304 5.132 40 5 CKBBRN c1c2ccccn2c2ccc3c(ccc4ccccc43)c12 ZINC000001598323 567838864 /nfs/dbraw/zinc/83/88/64/567838864.db2.gz VOVBPVNLPLLBPK-UHFFFAOYSA-N 0 0 267.331 5.399 40 5 CKBBRN c1ccc(CCc2cccc3c4ccccc4ccc23)cc1 ZINC000001598877 567839065 /nfs/dbraw/zinc/83/90/65/567839065.db2.gz MHEYRKYDUOIPEZ-UHFFFAOYSA-N 0 0 282.386 5.778 40 5 CKBBRN Cc1c2ccc3ccccc3c2cc2ccc(Cl)cc12 ZINC000001599942 567839122 /nfs/dbraw/zinc/83/91/22/567839122.db2.gz KSPYBKJPLXLJIX-UHFFFAOYSA-N 0 0 276.766 6.108 40 5 CKBBRN CC(=O)Oc1cc2c3ccccc3ccc2c2ccccc12 ZINC000001599951 567839163 /nfs/dbraw/zinc/83/91/63/567839163.db2.gz BAJJIGXNQPFIEO-UHFFFAOYSA-N 0 0 286.330 5.072 40 5 CKBBRN CC1=CCCc2c1cc1ccc3cccc4ccc2c1c34 ZINC000001599974 567839002 /nfs/dbraw/zinc/83/90/02/567839002.db2.gz YIXWJCYFBRJSQB-UHFFFAOYSA-N 0 0 268.359 5.934 40 5 CKBBRN Cc1cc2c3ccc4ccccc4c3ccc2c2ccccc12 ZINC000001599989 567839048 /nfs/dbraw/zinc/83/90/48/567839048.db2.gz BPYUWRZFGNLIRP-UHFFFAOYSA-N 0 0 292.381 6.608 40 5 CKBBRN O=C(c1ccccc1)c1cccc2c3ccccc3ccc12 ZINC000001600246 169722825 /nfs/dbraw/zinc/72/28/25/169722825.db2.gz KYFGEYPMYUNWFP-UHFFFAOYSA-N 0 0 282.342 5.224 40 5 CKBBRN CN(C)c1ccc(-c2c3ccccc3cc3ccccc32)cc1 ZINC000001601844 566994770 /nfs/dbraw/zinc/99/47/70/566994770.db2.gz CPADYVIHWPZXEE-UHFFFAOYSA-N 0 0 297.401 5.726 40 5 CKBBRN Cc1cccc2c(C)cc3cc(C)c4cccc(C)c4c3c12 ZINC000001601997 169723197 /nfs/dbraw/zinc/72/31/97/169723197.db2.gz SFSOPTQMZWTFFB-UHFFFAOYSA-N 0 0 284.402 6.380 40 5 CKBBRN Clc1cccc(-c2nc3ccccc3c3ccccc32)c1 ZINC000001606065 567839417 /nfs/dbraw/zinc/83/94/17/567839417.db2.gz VXXVTVOIMBATNE-UHFFFAOYSA-N 0 0 289.765 5.708 40 5 CKBBRN Cc1c2ccccc2c(CO)c2cc(F)c3ccccc3c12 ZINC000001617180 169726090 /nfs/dbraw/zinc/72/60/90/169726090.db2.gz UEJIJNSRRLYVGR-UHFFFAOYSA-N 0 0 290.337 5.086 40 5 CKBBRN Fc1cccc2c1cc1ccc3cccc4ccc2c1c34 ZINC000001617182 567839567 /nfs/dbraw/zinc/83/95/67/567839567.db2.gz QLWASAJNCFHPGV-UHFFFAOYSA-N 0 0 270.306 5.876 40 5 CKBBRN Fc1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 ZINC000001617183 567839739 /nfs/dbraw/zinc/83/97/39/567839739.db2.gz NGTRARPAYZCLIC-UHFFFAOYSA-N 0 0 270.306 5.876 40 5 CKBBRN Fc1cccc2cc3ccc4cccc5ccc(c12)c3c45 ZINC000001617184 567839774 /nfs/dbraw/zinc/83/97/74/567839774.db2.gz HAWXDOMASFLWHU-UHFFFAOYSA-N 0 0 270.306 5.876 40 5 CKBBRN Cc1c2ccccc2c(C)c2c3ccccc3c(F)cc12 ZINC000001632914 567839982 /nfs/dbraw/zinc/83/99/82/567839982.db2.gz AXKHSIBLEVOWME-UHFFFAOYSA-N 0 0 274.338 5.902 40 5 CKBBRN c1csc(-c2c3ccccc3cc3ccccc32)c1 ZINC000001654264 567840232 /nfs/dbraw/zinc/84/02/32/567840232.db2.gz XUFDQKPCBBPVEW-UHFFFAOYSA-N 0 0 260.361 5.722 40 5 CKBBRN c1cc(-c2c3ccccc3cc3ccccc32)cs1 ZINC000001654265 567840391 /nfs/dbraw/zinc/84/03/91/567840391.db2.gz YSDIVYCNDQKWPF-UHFFFAOYSA-N 0 0 260.361 5.722 40 5 CKBBRN Clc1ccc(-c2c3ccccc3cc3ccccc32)cc1 ZINC000001654272 567840230 /nfs/dbraw/zinc/84/02/30/567840230.db2.gz CFXPULIDVPRZGP-UHFFFAOYSA-N 0 0 288.777 6.313 40 5 CKBBRN Cc1cccc(-c2c3ccccc3cc3ccccc32)c1 ZINC000001654279 567840229 /nfs/dbraw/zinc/84/02/29/567840229.db2.gz JBNMQPMQGLINQM-UHFFFAOYSA-N 0 0 268.359 5.968 40 5 CKBBRN Cc1ccccc1-c1c2ccccc2cc2ccccc21 ZINC000001654280 567840320 /nfs/dbraw/zinc/84/03/20/567840320.db2.gz ITOBHRDVHUUPKQ-UHFFFAOYSA-N 0 0 268.359 5.968 40 5 CKBBRN Cc1ccc(-c2c3ccccc3cc3ccccc32)cc1 ZINC000001654281 567840469 /nfs/dbraw/zinc/84/04/69/567840469.db2.gz AXLPJYRRVDIBKO-UHFFFAOYSA-N 0 0 268.359 5.968 40 5 CKBBRN Cc1ccc2cc3ccccc3c(-c3ccccc3)c2c1 ZINC000001654282 567840480 /nfs/dbraw/zinc/84/04/80/567840480.db2.gz GUYRYHSWSVYVDD-UHFFFAOYSA-N 0 0 268.359 5.968 40 5 CKBBRN Cc1ccc(-c2c3ccccc3cc3ccccc32)c(C)c1 ZINC000001654298 567840454 /nfs/dbraw/zinc/84/04/54/567840454.db2.gz XIGIYCVJTJQZQI-UHFFFAOYSA-N 0 0 282.386 6.277 40 5 CKBBRN Cc1ccc2c(cc3ccccc3c2-c2ccccc2)c1C ZINC000001654299 567840301 /nfs/dbraw/zinc/84/03/01/567840301.db2.gz LAXFRSGKKXFLGL-UHFFFAOYSA-N 0 0 282.386 6.277 40 5 CKBBRN CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000001661365 567840452 /nfs/dbraw/zinc/84/04/52/567840452.db2.gz COIWAOXGROSMQJ-UHFFFAOYSA-N 0 0 258.320 5.177 40 5 CKBBRN CC1=C(c2cc3ccccc3c3ccccc32)CCCC1 ZINC000001661411 567840275 /nfs/dbraw/zinc/84/02/75/567840275.db2.gz FQELDELIFBKUDR-UHFFFAOYSA-N 0 0 272.391 6.341 40 5 CKBBRN CC(C)CCc1ccc2ccc3cccc4ccc1c2c34 ZINC000001661412 567840298 /nfs/dbraw/zinc/84/02/98/567840298.db2.gz IMTBRMSMYDDKRF-UHFFFAOYSA-N 0 0 272.391 6.173 40 5 CKBBRN CCc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 ZINC000001661477 567840396 /nfs/dbraw/zinc/84/03/96/567840396.db2.gz NZZUNDKOLHKMCK-UHFFFAOYSA-N 0 0 282.386 5.807 40 5 CKBBRN Cc1ccc2cc3c(cc(C)c4ccccc43)c3c2c1CC3 ZINC000001661494 567840347 /nfs/dbraw/zinc/84/03/47/567840347.db2.gz RYRMILUZWQRIKX-UHFFFAOYSA-N 0 0 282.386 5.862 40 5 CKBBRN Cc1cccc2c1ccc1cc(C(C)C)c(O)cc12 ZINC000001671689 567841080 /nfs/dbraw/zinc/84/10/80/567841080.db2.gz FEBSHTMSQYTXLI-UHFFFAOYSA-N 0 0 250.341 5.130 40 5 CKBBRN CCC(=O)c1ccc2cc(Cl)c3ccccc3c2c1 ZINC000001676781 567841082 /nfs/dbraw/zinc/84/10/82/567841082.db2.gz FZTNGLJUZJGABY-UHFFFAOYSA-N 0 0 268.743 5.239 40 5 CKBBRN CCc1cccc2cc3c(ccc4ccccc43)cc21 ZINC000001676937 567841039 /nfs/dbraw/zinc/84/10/39/567841039.db2.gz BQKRLUQCYVLAAO-UHFFFAOYSA-N 0 0 256.348 5.709 40 5 CKBBRN O=[N+]([O-])c1cccc(N(c2ccccc2)c2ccccc2)c1 ZINC000001686664 169742100 /nfs/dbraw/zinc/74/21/00/169742100.db2.gz RPOZPZAEUYGBDA-UHFFFAOYSA-N 0 0 290.322 5.065 40 5 CKBBRN CC(=O)Nc1cc2c3ccccc3ccc2c2ccccc12 ZINC000001701552 567842247 /nfs/dbraw/zinc/84/22/47/567842247.db2.gz DAGREVIJRSHSFZ-UHFFFAOYSA-N 0 0 285.346 5.105 40 5 CKBBRN c1ccc2c(c1)[nH]c1cc3c(cnc4ccccc43)cc12 ZINC000001710766 567842093 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/nfs/dbraw/zinc/84/29/44/567842944.db2.gz FHFFMIRPPOIEOA-UHFFFAOYSA-N 0 0 254.332 5.789 40 5 CKBBRN c1ccc(-c2cc3ccncc3c3ccccc32)cc1 ZINC000001743157 567843292 /nfs/dbraw/zinc/84/32/92/567843292.db2.gz OLRQIZGPPSBJKS-UHFFFAOYSA-N 0 0 255.320 5.055 40 5 CKBBRN Cc1cccc2c1ccc1c(C)c3ccccc3cc12 ZINC000001760737 169755580 /nfs/dbraw/zinc/75/55/80/169755580.db2.gz KNCQXRZODUTASC-UHFFFAOYSA-N 0 0 256.348 5.763 40 5 CKBBRN c1ccc2c(c1)ccc1c2cc2ccccc2c1[C@H]1CO1 ZINC000002000864 567844043 /nfs/dbraw/zinc/84/40/43/567844043.db2.gz CKLWGOVDWZSDQU-LJQANCHMSA-N 0 0 270.331 5.218 40 5 CKBBRN Cc1cccc2cc3ccc4cccc5ccc(c12)c3c45 ZINC000002143271 567844689 /nfs/dbraw/zinc/84/46/89/567844689.db2.gz COOUMHVNORGIOH-UHFFFAOYSA-N 0 0 266.343 6.046 40 5 CKBBRN CCn1c2ccccc2c2cc3cccc(C)c3cc21 ZINC000002539107 567847789 /nfs/dbraw/zinc/84/77/89/567847789.db2.gz QMQBZYPNTIWQGW-UHFFFAOYSA-N 0 0 259.352 5.276 40 5 CKBBRN COc1cccc2c1ccc1c3ccccc3ccc21 ZINC000002539142 169805938 /nfs/dbraw/zinc/80/59/38/169805938.db2.gz OKHFCKMTRJUMGP-UHFFFAOYSA-N 0 0 258.320 5.155 40 5 CKBBRN COc1ccc2ccc3c4ccccc4ccc3c2c1 ZINC000002539143 567847695 /nfs/dbraw/zinc/84/76/95/567847695.db2.gz QLTFEQMGTUDFQJ-UHFFFAOYSA-N 0 0 258.320 5.155 40 5 CKBBRN CCCc1cc2c3ccccc3ccc2c2ccccc12 ZINC000002539172 567847909 /nfs/dbraw/zinc/84/79/09/567847909.db2.gz PGBSMHMYMMBHFF-UHFFFAOYSA-N 0 0 270.375 6.099 40 5 CKBBRN CCCCc1cc2c3ccccc3ccc2c2ccccc12 ZINC000002539173 169805718 /nfs/dbraw/zinc/80/57/18/169805718.db2.gz XJQKMLMKECCWEO-UHFFFAOYSA-N 0 0 284.402 6.489 40 5 CKBBRN COc1ccc2c(ccc3c4ccccc4ccc23)c1 ZINC000002539174 567847673 /nfs/dbraw/zinc/84/76/73/567847673.db2.gz LYDLBBJVMRYAFH-UHFFFAOYSA-N 0 0 258.320 5.155 40 5 CKBBRN COc1cccc2ccc3c4ccccc4ccc3c21 ZINC000002539175 169805747 /nfs/dbraw/zinc/80/57/47/169805747.db2.gz BLCMPZSCVBKWEY-UHFFFAOYSA-N 0 0 258.320 5.155 40 5 CKBBRN c1ccc2c(c1)ccc1c3ccccc3c3ccccc3c21 ZINC000002558786 566957564 /nfs/dbraw/zinc/95/75/64/566957564.db2.gz JZOIZKBKSZMVRV-UHFFFAOYSA-N 0 0 278.354 6.299 40 5 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