smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ccc(Sc2ccccc2CN(C)C)cc1 ZINC000006177287 170180685 /nfs/dbraw/zinc/18/06/85/170180685.db2.gz DVFKWYNNNBWGRC-UHFFFAOYSA-N 0 3 289.469 4.621 1 0 CJAFHN CC[C@@]1(c2ccccc2)OC(=O)Nc2ccc(Cl)cc21 ZINC000006412197 170199583 /nfs/dbraw/zinc/19/95/83/170199583.db2.gz DQRKILQTKKUKCX-INIZCTEOSA-N 0 3 287.746 4.556 1 0 CJAFHN CCNC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000006438733 170201605 /nfs/dbraw/zinc/20/16/05/170201605.db2.gz KYBLIFDCMOAZIH-UHFFFAOYSA-N 0 3 287.406 4.588 1 0 in-vivo CJAFHN Cc1cc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1 ZINC000013835028 134691046 /nfs/dbraw/zinc/69/10/46/134691046.db2.gz FOSDWGMVXWNOFC-UHFFFAOYSA-N 0 3 291.398 4.529 1 0 CJAFHN CCC1=C[C@@H]2Cc3nc4cccc(Cl)c4c(N)c3[C@H](C1)C2 ZINC000027523176 171519139 /nfs/dbraw/zinc/51/91/39/171519139.db2.gz CCZAEYNRTVFBFH-NWDGAFQWSA-N 0 3 298.817 4.857 1 0 CJAFHN C[C@]12N[C@H](Cc3ccc(-c4ccccc4)cc31)c1ccccc12 ZINC000027889779 518185662 /nfs/dbraw/zinc/18/56/62/518185662.db2.gz HGQLLIBHYSBEOQ-FGZHOGPDSA-N 0 3 297.401 4.818 1 0 CJAFHN CN(C)C1=C2C=CC=C[C@@H]2/C(=C2/C=Cc3ccccc32)C=C1 ZINC000038142109 174134221 /nfs/dbraw/zinc/13/42/21/174134221.db2.gz UNSPDTPVYIUDOF-JLMFCZBYSA-N 0 3 285.390 4.595 1 0 CJAFHN CCCCCCNc1[nH]ccc2nc3ccccc3c1-2 ZINC000040424808 174258782 /nfs/dbraw/zinc/25/87/82/174258782.db2.gz OUUFORIAIYLPKV-UHFFFAOYSA-N 0 3 267.376 4.708 1 0 CJAFHN CSc1ccc(Oc2ccc(C)cc2CN(C)C)cc1 ZINC000040950993 174438279 /nfs/dbraw/zinc/43/82/79/174438279.db2.gz IXKQQWWJUVKHPB-UHFFFAOYSA-N 0 3 287.428 4.571 1 0 CJAFHN C[C@@H](NCc1cnc(-c2ccccc2)s1)c1ccccc1 ZINC000045261465 175337210 /nfs/dbraw/zinc/33/72/10/175337210.db2.gz NMKQJEYHFAMXAR-CQSZACIVSA-N 0 3 294.423 4.661 1 0 CJAFHN C[C@H]1CC[C@H](C(C)(C)C)c2nc3ccccc3c(N)c21 ZINC000045288018 175353915 /nfs/dbraw/zinc/35/39/15/175353915.db2.gz FCIKKNKPLCUPCP-AAEUAGOBSA-N 0 3 268.404 4.844 1 0 CJAFHN Cc1cccc(C)c1-c1ccccc1SCCN(C)C ZINC000045315350 175357955 /nfs/dbraw/zinc/35/79/55/175357955.db2.gz BMQNAZCGAAXTPA-UHFFFAOYSA-N 0 3 285.456 4.624 1 0 CJAFHN Cc1cccc(CNc2[nH]ccc3nc4ccccc4c2-3)c1 ZINC000045324953 175359683 /nfs/dbraw/zinc/35/96/83/175359683.db2.gz QNFUSKXALMGVGB-UHFFFAOYSA-N 0 3 287.366 4.637 1 0 CJAFHN COc1ccc2cc(/C(C)=C/CN3CCCCC3)ccc2c1 ZINC000045358870 175362652 /nfs/dbraw/zinc/36/26/52/175362652.db2.gz FSABBJVGKPIBNU-MHWRWJLKSA-N 0 3 295.426 4.738 1 0 CJAFHN Cc1cccc(C)c1-c1cccc(SCCN(C)C)c1 ZINC000045372782 175364882 /nfs/dbraw/zinc/36/48/82/175364882.db2.gz OYVDUQWNJIYTLW-UHFFFAOYSA-N 0 3 285.456 4.624 1 0 CJAFHN Cc1cccc(C)c1-c1cccc(-c2cc(N)ccn2)c1 ZINC000045391612 175374302 /nfs/dbraw/zinc/37/43/02/175374302.db2.gz UGUWTIACVXWGGK-UHFFFAOYSA-N 0 3 274.367 4.615 1 0 CJAFHN N[C@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21 ZINC000066251473 527411709 /nfs/dbraw/zinc/41/17/09/527411709.db2.gz OBKCQTGBMZHBFE-AWEZNQCLSA-N 0 3 293.197 4.535 1 0 CJAFHN CCCCC[C@@H](C)NCc1coc(-c2cccc(F)c2)n1 ZINC000072102285 176315673 /nfs/dbraw/zinc/31/56/73/176315673.db2.gz ZLYGLWDVLQXXCC-CYBMUJFWSA-N 0 3 290.382 4.539 1 0 CJAFHN CCCCC[C@H](C)NCc1coc(-c2cccc(F)c2)n1 ZINC000072102286 176315751 /nfs/dbraw/zinc/31/57/51/176315751.db2.gz ZLYGLWDVLQXXCC-ZDUSSCGKSA-N 0 3 290.382 4.539 1 0 CJAFHN CCCCNCc1coc(-c2ccc(CCCC)cc2)n1 ZINC000072103427 176315724 /nfs/dbraw/zinc/31/57/24/176315724.db2.gz QHNOOQDJDFRZSK-UHFFFAOYSA-N 0 3 286.419 4.574 1 0 CJAFHN CCCCC[C@@H](C)NCc1coc(-c2ccc(F)cc2)n1 ZINC000072142615 176323617 /nfs/dbraw/zinc/32/36/17/176323617.db2.gz BBXWLMBHGZBKNM-CYBMUJFWSA-N 0 3 290.382 4.539 1 0 CJAFHN CCCC[C@H]1Cc2ccc(F)cc2[C@@H](c2ccccc2)N1 ZINC000072177689 176334255 /nfs/dbraw/zinc/33/42/55/176334255.db2.gz ZTAGXFUKVFEIRF-PKOBYXMFSA-N 0 3 283.390 4.620 1 0 CJAFHN CCCC[C@@H]1Cc2ccc(F)cc2[C@@H](c2ccccc2)N1 ZINC000072177695 176334264 /nfs/dbraw/zinc/33/42/64/176334264.db2.gz ZTAGXFUKVFEIRF-IEBWSBKVSA-N 0 3 283.390 4.620 1 0 CJAFHN CCC[C@H]1Cc2c(Cl)cccc2[C@@H](c2ccccc2)N1 ZINC000072179494 176334857 /nfs/dbraw/zinc/33/48/57/176334857.db2.gz WYYJTSCILYNZDM-KBXCAEBGSA-N 0 3 285.818 4.744 1 0 CJAFHN CCCCC[C@H](C)NCc1coc(-c2ccccc2F)n1 ZINC000072180232 176334510 /nfs/dbraw/zinc/33/45/10/176334510.db2.gz HCELEZGJFXFKIM-ZDUSSCGKSA-N 0 3 290.382 4.539 1 0 CJAFHN CCCCC[C@@H](C)NCc1coc(-c2cccc(C)c2)n1 ZINC000072183085 176335208 /nfs/dbraw/zinc/33/52/08/176335208.db2.gz VFIMSYSYCQHAQM-OAHLLOKOSA-N 0 3 286.419 4.708 1 0 CJAFHN CCCCC[C@H](C)NCc1coc(-c2cccc(C)c2)n1 ZINC000072183086 176335336 /nfs/dbraw/zinc/33/53/36/176335336.db2.gz VFIMSYSYCQHAQM-HNNXBMFYSA-N 0 3 286.419 4.708 1 0 CJAFHN CC1(C)CCCC(C)(C)N1Cc1coc(-c2ccccc2)n1 ZINC000072183727 176335179 /nfs/dbraw/zinc/33/51/79/176335179.db2.gz MQAMIVSBMLKBKP-UHFFFAOYSA-N 0 3 298.430 4.885 1 0 CJAFHN CCCCC[C@@H](C)NCc1coc(-c2ccccc2C)n1 ZINC000072184596 176335411 /nfs/dbraw/zinc/33/54/11/176335411.db2.gz SEHRBNQKLOZESY-OAHLLOKOSA-N 0 3 286.419 4.708 1 0 CJAFHN CCCCC[C@H](C)NCc1coc(-c2ccccc2C)n1 ZINC000072184597 176335242 /nfs/dbraw/zinc/33/52/42/176335242.db2.gz SEHRBNQKLOZESY-HNNXBMFYSA-N 0 3 286.419 4.708 1 0 CJAFHN CCCCC[C@H](C)NCc1coc(-c2ccc(C)cc2)n1 ZINC000072186375 176335718 /nfs/dbraw/zinc/33/57/18/176335718.db2.gz NRFCEJJSDAYGRW-HNNXBMFYSA-N 0 3 286.419 4.708 1 0 CJAFHN CN(Cc1ccc(Cl)cc1)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000095560950 185009793 /nfs/dbraw/zinc/00/97/93/185009793.db2.gz CPVVJVWXFWRPCY-RDJZCZTQSA-N 0 3 289.850 4.764 1 0 CJAFHN COc1cccc(/C=C/C2=Nc3ccccc3C2(C)C)c1 ZINC000096934717 185132867 /nfs/dbraw/zinc/13/28/67/185132867.db2.gz NVNBMASWGFDPNS-VAWYXSNFSA-N 0 3 277.367 4.772 1 0 CJAFHN