smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)C(F)(F)F)ccc1OCC(C)C ZINC000095732776 185022703 /nfs/dbraw/zinc/02/27/03/185022703.db2.gz VWQUXKDCGADIJB-UHFFFAOYSA-N 0 0 260.255 3.775 30 0 CHACRN CCOC(=O)/C=C/c1ccc(-c2ccc(C)cc2)o1 ZINC000004294156 566984256 /nfs/dbraw/zinc/98/42/56/566984256.db2.gz VOFALYYKTNHKDA-PKNBQFBNSA-N 0 0 256.301 3.831 30 0 CHACRN Cc1ccc2ccccc2c1[C@H](O)c1cccn1C ZINC000095727871 185021763 /nfs/dbraw/zinc/02/17/63/185021763.db2.gz FBMRGUYEPGSQKK-QGZVFWFLSA-N 0 0 251.329 3.568 30 0 CHACRN O=C(c1cccnc1)c1cc(Cl)ccc1Cl ZINC000022121756 171353760 /nfs/dbraw/zinc/35/37/60/171353760.db2.gz BLNDOFZULNEYPR-UHFFFAOYSA-N 0 0 252.100 3.619 30 0 CHACRN Cc1cc(C)c(Br)c(Br)c1 ZINC000063339597 567897551 /nfs/dbraw/zinc/89/75/51/567897551.db2.gz SSNMFFLHHLCNOM-UHFFFAOYSA-N 0 0 263.960 3.828 30 0 CHACRN CC(C)COc1c(F)cc(C(=O)C(F)(F)F)cc1F ZINC000100792112 567908702 /nfs/dbraw/zinc/90/87/02/567908702.db2.gz BRBWYSKSZSHRAS-UHFFFAOYSA-N 0 0 282.208 3.745 30 0 CHACRN CC(C)COc1cccc(C(=O)C(F)(F)F)c1F ZINC000095732790 185022240 /nfs/dbraw/zinc/02/22/40/185022240.db2.gz VMPDPPCJQDYNIJ-UHFFFAOYSA-N 0 0 264.218 3.606 30 0 CHACRN CC(C)COc1cc(F)cc(C(=O)C(F)(F)F)c1 ZINC000095732804 185022542 /nfs/dbraw/zinc/02/25/42/185022542.db2.gz QUZZIHUBKLWWCO-UHFFFAOYSA-N 0 0 264.218 3.606 30 0 CHACRN Fc1ncc(Cl)c(C(F)(F)F)c1Br ZINC000067802803 567890056 /nfs/dbraw/zinc/89/00/56/567890056.db2.gz QJQKQMWOUGYLFW-UHFFFAOYSA-N 0 0 278.430 3.655 30 0 CHACRN Cc1ccccc1C1N=NC(=S)N1c1ccccc1C ZINC000006713399 570217677 /nfs/dbraw/zinc/21/76/77/570217677.db2.gz MYUXUGQGMVKQRO-UHFFFAOYSA-N 0 0 281.384 3.840 30 0 CHACRN FC(F)(F)c1ccc(-n2cc(Br)cn2)cc1 ZINC000072193384 176336661 /nfs/dbraw/zinc/33/66/61/176336661.db2.gz LMPAUJFYIDBMTG-UHFFFAOYSA-N 0 0 291.070 3.654 30 0 CHACRN O=Cc1cc(Cl)c(Br)c(Cl)c1 ZINC000067802817 567890033 /nfs/dbraw/zinc/89/00/33/567890033.db2.gz RTAOUCJQYRVMJD-UHFFFAOYSA-N 0 0 253.910 3.568 30 0 CHACRN Cc1cc(F)c(Br)c(Br)c1 ZINC000063339583 566878107 /nfs/dbraw/zinc/87/81/07/566878107.db2.gz OUVLQZBGMBFRSK-UHFFFAOYSA-N 0 0 267.923 3.659 30 0 CHACRN COC(OC)c1cccc(-c2ccc(C=O)s2)c1 ZINC000004312929 566984181 /nfs/dbraw/zinc/98/41/81/566984181.db2.gz VJBYVHZZMCTEFZ-UHFFFAOYSA-N 0 0 262.330 3.519 30 0 CHACRN Fc1cc(Cl)cc(Cl)c1I ZINC000067794445 567889813 /nfs/dbraw/zinc/88/98/13/567889813.db2.gz IXLCBEUUYUEHEM-UHFFFAOYSA-N 0 0 290.890 3.737 30 0 CHACRN FC(F)(F)CCOc1cccc(Br)c1 ZINC000070234563 175882410 /nfs/dbraw/zinc/88/24/10/175882410.db2.gz ZYKFBBWDGSWGBB-UHFFFAOYSA-N 0 0 269.060 3.780 30 0 CHACRN COC(=O)CCCCCCCOc1ccc(OC)cc1 ZINC000575447830 329120175 /nfs/dbraw/zinc/12/01/75/329120175.db2.gz HVVXJMGNRUVKOH-UHFFFAOYSA-N 0 0 280.364 3.588 30 0 CHACRN Cn1cccc1[C@@H](O)c1ccc(Oc2ccccc2)cc1 ZINC000095727891 185021208 /nfs/dbraw/zinc/02/12/08/185021208.db2.gz SPSGHKCEUPRSRZ-SFHVURJKSA-N 0 0 279.339 3.899 30 0 CHACRN COc1cc(Br)c(C)cc1Br ZINC000040571459 174338359 /nfs/dbraw/zinc/33/83/59/174338359.db2.gz HHVFUXWLPJZAIU-UHFFFAOYSA-N 0 0 279.959 3.529 30 0 CHACRN Nc1ccccc1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000041144199 570350957 /nfs/dbraw/zinc/35/09/57/570350957.db2.gz PQKIRIIJZKBFIG-UHFFFAOYSA-N 0 0 266.127 3.807 30 0 CHACRN Cc1ccc(OCC(C)C)c(C(=O)C(F)(F)F)c1 ZINC000095732843 185022217 /nfs/dbraw/zinc/02/22/17/185022217.db2.gz YBPYDJQQKCFTOC-UHFFFAOYSA-N 0 0 260.255 3.775 30 0 CHACRN Cc1nc2ccccc2n1C(F)(F)[C@H](O)c1ccccc1 ZINC000038304111 174139382 /nfs/dbraw/zinc/13/93/82/174139382.db2.gz BTNABSOTOMBNAN-OAHLLOKOSA-N 0 0 288.297 3.628 30 0 CHACRN CCOC(=O)c1sc(-c2cccc(Cl)c2)nc1C ZINC000036532713 570301697 /nfs/dbraw/zinc/30/16/97/570301697.db2.gz YDAZXBFDHDJQCV-UHFFFAOYSA-N 0 0 281.764 3.949 30 0 CHACRN Nc1nc(-c2ccc(C(F)(F)F)cc2F)cs1 ZINC000004245286 567856152 /nfs/dbraw/zinc/85/61/52/567856152.db2.gz WTMCMRXAHVSYMO-UHFFFAOYSA-N 0 0 262.231 3.550 30 0 CHACRN CC(C)COc1cc(F)ccc1C(=O)C(F)(F)F ZINC000095730672 185022658 /nfs/dbraw/zinc/02/26/58/185022658.db2.gz CPEBPDIIEIOPNN-UHFFFAOYSA-N 0 0 264.218 3.606 30 0 CHACRN Cc1cc(Br)cc(F)c1Br ZINC000067802768 567890013 /nfs/dbraw/zinc/89/00/13/567890013.db2.gz OFUAPBKAKZQRIS-UHFFFAOYSA-N 0 0 267.923 3.659 30 0 CHACRN Cn1cccc1[C@H](O)c1ccc(Oc2ccccc2)cc1 ZINC000095727888 185021290 /nfs/dbraw/zinc/02/12/90/185021290.db2.gz SPSGHKCEUPRSRZ-GOSISDBHSA-N 0 0 279.339 3.899 30 0 CHACRN Cc1ccc(C(=O)C(F)(F)F)cc1OCC(C)C ZINC000095732832 185022268 /nfs/dbraw/zinc/02/22/68/185022268.db2.gz HIURAYRTIADSND-UHFFFAOYSA-N 0 0 260.255 3.775 30 0 CHACRN Nc1nc(-c2ccc(F)cc2C(F)(F)F)cs1 ZINC000004245288 566985534 /nfs/dbraw/zinc/98/55/34/566985534.db2.gz JPHCESBQOURKCB-UHFFFAOYSA-N 0 0 262.231 3.550 30 0 CHACRN CC[C@@H](C)CN1C(=S)N=NC1c1ccc(C)cc1 ZINC000149520734 567093141 /nfs/dbraw/zinc/09/31/41/567093141.db2.gz LKMRJAFISYXEBC-SNVBAGLBSA-N 0 0 261.394 3.588 30 0 CHACRN O=C(c1cccnc1)c1ccc(Cl)c(Cl)c1 ZINC000022121748 171353780 /nfs/dbraw/zinc/35/37/80/171353780.db2.gz XTCRDAUMVZZCDC-UHFFFAOYSA-N 0 0 252.100 3.619 30 0 CHACRN COc1cc(-c2cccc(F)c2)cc(OC)c1OC ZINC000015443395 567907279 /nfs/dbraw/zinc/90/72/79/567907279.db2.gz MNTJWJNYVCTYRK-UHFFFAOYSA-N 0 0 262.280 3.519 30 0 CHACRN CCOC(=O)c1sc(-c2cccc(C)c2)nc1C ZINC000036532719 570301762 /nfs/dbraw/zinc/30/17/62/570301762.db2.gz ULDYDQHFMPBOPW-UHFFFAOYSA-N 0 0 261.346 3.604 30 0 CHACRN COc1ccc(-c2cc(=O)cc(SC)s2)cc1 ZINC000015444014 170667181 /nfs/dbraw/zinc/66/71/81/170667181.db2.gz SMZOXZCCTAYQCD-UHFFFAOYSA-N 0 0 264.371 3.506 30 0 CHACRN Cc1nc2ccccc2n1C(F)(F)[C@@H](O)c1ccccc1 ZINC000038304112 174139458 /nfs/dbraw/zinc/13/94/58/174139458.db2.gz BTNABSOTOMBNAN-HNNXBMFYSA-N 0 0 288.297 3.628 30 0 CHACRN Cc1ccc(Cl)c(C)c1I ZINC000066318849 567899847 /nfs/dbraw/zinc/89/98/47/567899847.db2.gz OLMTTYISFNUZPK-UHFFFAOYSA-N 0 0 266.509 3.561 30 0 CHACRN NN=c1[nH]c(-c2ccc3c(c2)Cc2ccccc2-3)cs1 ZINC000004294018 567856611 /nfs/dbraw/zinc/85/66/11/567856611.db2.gz SWSUMHHBSDPQIH-UHFFFAOYSA-N 0 0 279.368 3.667 30 0 CHACRN CNc1ccc(Br)c(C(F)(F)F)c1 ZINC000036533385 567889256 /nfs/dbraw/zinc/88/92/56/567889256.db2.gz WSTZKPWXJMMCIK-UHFFFAOYSA-N 0 0 254.049 3.510 30 0 CHACRN CC(C)COc1ccc(F)cc1C(=O)C(F)(F)F ZINC000095732714 185022665 /nfs/dbraw/zinc/02/26/65/185022665.db2.gz UAHUADQAPCOMOO-UHFFFAOYSA-N 0 0 264.218 3.606 30 0 CHACRN CC(C)COc1c(F)cc(F)cc1Br ZINC000095915374 185031249 /nfs/dbraw/zinc/03/12/49/185031249.db2.gz WLEVKGTXSMDBKB-UHFFFAOYSA-N 0 0 265.097 3.762 30 0 CHACRN O=C(c1cccnc1)c1c(Cl)cccc1Cl ZINC000045028795 567044633 /nfs/dbraw/zinc/04/46/33/567044633.db2.gz WHHRWDMYTOBUAV-UHFFFAOYSA-N 0 0 252.100 3.619 30 0 CHACRN O=C(c1cccnc1)c1cc(Cl)cc(Cl)c1 ZINC000045028796 570307570 /nfs/dbraw/zinc/30/75/70/570307570.db2.gz OYLGNSONSMZZIT-UHFFFAOYSA-N 0 0 252.100 3.619 30 0 CHACRN Cc1ccc2ccccc2c1[C@@H](O)c1cccn1C ZINC000095727874 185021798 /nfs/dbraw/zinc/02/17/98/185021798.db2.gz FBMRGUYEPGSQKK-KRWDZBQOSA-N 0 0 251.329 3.568 30 0 CHACRN CC(C)COc1cc(C(=O)C(F)(F)F)cc(F)c1F ZINC000095732732 185022133 /nfs/dbraw/zinc/02/21/33/185022133.db2.gz VNRQVAWNCKQDAO-UHFFFAOYSA-N 0 0 282.208 3.745 30 0 CHACRN Cc1cc(OCC(C)C)ccc1C(=O)C(F)(F)F ZINC000095740042 185024680 /nfs/dbraw/zinc/02/46/80/185024680.db2.gz OEYLHXAYBHSPRK-UHFFFAOYSA-N 0 0 260.255 3.775 30 0 CHACRN CC[C@H](C)CN1C(=S)N=NC1c1ccc(C)cc1 ZINC000149520950 567093511 /nfs/dbraw/zinc/09/35/11/567093511.db2.gz LKMRJAFISYXEBC-JTQLQIEISA-N 0 0 261.394 3.588 30 0 CHACRN Fc1cc(F)c(Br)c(Br)c1F ZINC000065356452 175721865 /nfs/dbraw/zinc/72/18/65/175721865.db2.gz XVQHPMNELKKLTH-UHFFFAOYSA-N 0 0 289.876 3.629 30 0 CHACRN Cc1[nH]c2ccccc2c1[C@@H]1OC(=O)c2ccccc21 ZINC000033867936 566892510 /nfs/dbraw/zinc/89/25/10/566892510.db2.gz DCDJMTJURABFMR-MRXNPFEDSA-N 0 0 263.296 3.736 30 0 CHACRN CCCCCOc1ccc(C(=O)c2cccnc2)cc1 ZINC000045028790 567043460 /nfs/dbraw/zinc/04/34/60/567043460.db2.gz MFYGTCBXPQWAIN-UHFFFAOYSA-N 0 0 269.344 3.882 30 0 CHACRN CC(C)COc1ccc(C(=O)C(F)(F)F)cc1F ZINC000095730680 185022645 /nfs/dbraw/zinc/02/26/45/185022645.db2.gz DRMOMWLKLHUUBJ-UHFFFAOYSA-N 0 0 264.218 3.606 30 0 CHACRN CC(C)COc1cc(Br)cc(F)c1F ZINC000095915373 185031187 /nfs/dbraw/zinc/03/11/87/185031187.db2.gz BMNOLJYXDCCOSB-UHFFFAOYSA-N 0 0 265.097 3.762 30 0 CHACRN Cc1[nH]c2ccccc2c1[C@H]1OC(=O)c2ccccc21 ZINC000033867935 566893442 /nfs/dbraw/zinc/89/34/42/566893442.db2.gz DCDJMTJURABFMR-INIZCTEOSA-N 0 0 263.296 3.736 30 0 CHACRN CCOC(=O)/C=C/c1ccc(-c2ccc(OC)cc2)o1 ZINC000004294155 566984485 /nfs/dbraw/zinc/98/44/85/566984485.db2.gz QNBAFSZTNHCGBM-PKNBQFBNSA-N 0 0 272.300 3.532 30 0 CHACRN COC(OC)c1ccccc1-c1ccc(C=O)s1 ZINC000004312930 566984497 /nfs/dbraw/zinc/98/44/97/566984497.db2.gz KXSHDYQBWCETMG-UHFFFAOYSA-N 0 0 262.330 3.519 30 0 CHACRN COc1cc(-c2ccc(F)cc2)cc(OC)c1OC ZINC000036532577 570301807 /nfs/dbraw/zinc/30/18/07/570301807.db2.gz VFRUQUMDJIEBKK-UHFFFAOYSA-N 0 0 262.280 3.519 30 0 CHACRN CC(C)COc1c(F)cc(F)cc1C(=O)C(F)(F)F ZINC000095732753 185022308 /nfs/dbraw/zinc/02/23/08/185022308.db2.gz NJDLQRTXMGWTEF-UHFFFAOYSA-N 0 0 282.208 3.745 30 0 CHACRN COC(OC)c1ccc(-c2ccc(C=O)s2)cc1 ZINC000004313160 330484340 /nfs/dbraw/zinc/48/43/40/330484340.db2.gz LFEWBTQIGATHPR-UHFFFAOYSA-N 0 0 262.330 3.519 30 0 CHACRN O=C(c1cccnc1)c1cccc(Cl)c1Cl ZINC000045028794 567044665 /nfs/dbraw/zinc/04/46/65/567044665.db2.gz SNRWLVOZKJUQMH-UHFFFAOYSA-N 0 0 252.100 3.619 30 0 CHACRN Cc1ccc(S(=O)(=O)c2cc(C)c3ccccc3n2)cc1 ZINC000015444399 567870650 /nfs/dbraw/zinc/87/06/50/567870650.db2.gz VVWNVVSKVUOCBM-UHFFFAOYSA-N 0 0 297.379 3.684 30 0 CHACRN CCOc1cc(Br)cc(Br)c1F ZINC000071792150 176263488 /nfs/dbraw/zinc/26/34/88/176263488.db2.gz AHTKIFYFQKDHKN-UHFFFAOYSA-N 0 0 297.949 3.749 30 0 CHACRN Cc1nc(-c2ccccc2)sc1-c1csc(=NN)[nH]1 ZINC000004293990 566984582 /nfs/dbraw/zinc/98/45/82/566984582.db2.gz FBCDRTGNENGWJM-UHFFFAOYSA-N 0 0 288.401 3.528 30 0 CHACRN COc1cc(C)cc(Br)c1Br ZINC000040571447 174338400 /nfs/dbraw/zinc/33/84/00/174338400.db2.gz LCEMSDUPUAMSDJ-UHFFFAOYSA-N 0 0 279.959 3.529 30 0 CHACRN CSc1cc(=O)cc(-c2ccc(F)cc2)s1 ZINC000015444015 567943994 /nfs/dbraw/zinc/94/39/94/567943994.db2.gz UTQDNVQJKIUAJM-UHFFFAOYSA-N 0 0 252.335 3.636 30 0 CHACRN