smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(-c2nn[n-]n2)c(Cl)c1 95219868 1424192582 /nfs/dbraw/zinc/19/25/82/1424192582.db2.gz PIVBMWJHTRRIPJ-UHFFFAOYSA-N -2 3 196.597 1.226 40 0 ADABHL O=C([O-])c1nnc2[n-]ccc(Cl)c1-2 606303169 1169694257 /nfs/dbraw/zinc/69/42/57/1169694257.db2.gz LLYZNGCCYKZHGK-UHFFFAOYSA-N -2 3 197.581 1.310 40 0 ADABHL Cc1cc2c([O-])cc(C(=O)[O-])cc2[nH]1 107134849 573367759 /nfs/dbraw/zinc/36/77/59/573367759.db2.gz KEDNHMPKWBMBOM-UHFFFAOYSA-N -2 3 191.186 1.880 40 0 ADABHL O=C([O-])c1c(Cl)ccc([O-])c1F 104456824 573987822 /nfs/dbraw/zinc/98/78/22/573987822.db2.gz UVPJZCRIYRIFKH-UHFFFAOYSA-N -2 3 190.557 1.883 40 0 ADABHL CC(=O)c1ccc([O-])c(C=O)c1[O-] 1713889 166323739 /nfs/dbraw/zinc/32/37/39/166323739.db2.gz VSQHFGIPBKUQNR-UHFFFAOYSA-N -2 3 180.159 1.113 40 0 ADABHL CSc1nc2ncnc-2c([S-])[n-]1 399375 168315060 /nfs/dbraw/zinc/31/50/60/168315060.db2.gz PIXSUGOLKROWLJ-UHFFFAOYSA-N -2 3 198.276 1.364 40 0 ADABHL CSc1nc2nc[n-]c([S-])c-2n1 1845415 168315817 /nfs/dbraw/zinc/31/58/17/168315817.db2.gz GRKDMAMTZIFUKS-UHFFFAOYSA-N -2 3 198.276 1.315 40 0 ADABHL O=C([O-])/C=C/c1c([O-])cccc1F 2504947 169334468 /nfs/dbraw/zinc/33/44/68/169334468.db2.gz OQGZBPPLGFAELE-SNAWJCMRSA-N -2 3 182.150 1.629 40 0 ADABHL O=C([O-])/C=C/c1cccc(F)c1[O-] 2504949 169334655 /nfs/dbraw/zinc/33/46/55/169334655.db2.gz KUWIQNATTRREHU-SNAWJCMRSA-N -2 3 182.150 1.629 40 0 ADABHL O=C([O-])c1nnc2cc(Cl)c[n-]c1-2 91301574 169355337 /nfs/dbraw/zinc/35/53/37/169355337.db2.gz LPTOIVKVFBFTLM-UHFFFAOYSA-N -2 3 197.581 1.310 40 0 ADABHL O=C([O-])c1cc([O-])cc(F)c1Cl 95101161 169356233 /nfs/dbraw/zinc/35/62/33/169356233.db2.gz GTACTTKSHDOQCZ-UHFFFAOYSA-N -2 3 190.557 1.883 40 0 ADABHL O=C([O-])c1cc([O-])c(F)cc1F 35570463 169356535 /nfs/dbraw/zinc/35/65/35/169356535.db2.gz IWLGKUJNINMMEC-UHFFFAOYSA-N -2 3 174.102 1.369 40 0 ADABHL O=C([O-])c1cc(Cl)cc2n[n-]nc12 73633854 169356574 /nfs/dbraw/zinc/35/65/74/169356574.db2.gz NBMKURTUHNMRFW-UHFFFAOYSA-N -2 3 197.581 1.310 40 0 ADABHL O=C([O-])c1cc(Cl)c2n[n-]nc2c1 73633860 169356913 /nfs/dbraw/zinc/35/69/13/169356913.db2.gz RRSILBKAFUIMRE-UHFFFAOYSA-N -2 3 197.581 1.310 40 0 ADABHL O=C([O-])c1cc(F)c(F)c(F)c1[O-] 75882853 169356997 /nfs/dbraw/zinc/35/69/97/169356997.db2.gz OULDSJUFYGMOJG-UHFFFAOYSA-N -2 3 192.092 1.508 40 0 ADABHL O=C([O-])c1cc2c[n-]c(Cl)nc-2n1 84312043 169357546 /nfs/dbraw/zinc/35/75/46/169357546.db2.gz FIPOUAAXJVTDLV-UHFFFAOYSA-N -2 3 197.581 1.310 40 0 ADABHL O=C([O-])c1cc2cnc(Cl)[n-]c-2n1 84312043 169357548 /nfs/dbraw/zinc/35/75/48/169357548.db2.gz FIPOUAAXJVTDLV-UHFFFAOYSA-N -2 3 197.581 1.310 40 0 ADABHL O=C([O-])c1ccc(F)c(Cl)c1[O-] 38301812 169357855 /nfs/dbraw/zinc/35/78/55/169357855.db2.gz YIDVBRXGZCXGFH-UHFFFAOYSA-N -2 3 190.557 1.883 40 0 ADABHL O=C([O-])c1ccc2c([O-])cccc2n1 38416376 169358314 /nfs/dbraw/zinc/35/83/14/169358314.db2.gz BOKFJHJJUOMBLP-UHFFFAOYSA-N -2 3 189.170 1.639 40 0 in-vitro ADABHL O=C([O-])c1ccnc2cccc([O-])c12 96029098 169359623 /nfs/dbraw/zinc/35/96/23/169359623.db2.gz LZIZUUJJBWXSAU-UHFFFAOYSA-N -2 3 189.170 1.639 40 0 ADABHL [S-]c1[n-]c(Cl)nc2nncc1-2 4353707 171012781 /nfs/dbraw/zinc/01/27/81/171012781.db2.gz YYECQADENGBYLX-UHFFFAOYSA-N -2 3 186.627 1.295 40 0 ADABHL [S-]c1[n-]cnc2nc(Cl)nc1-2 4429561 171012896 /nfs/dbraw/zinc/01/28/96/171012896.db2.gz PXZFLNSGCZAEDS-UHFFFAOYSA-N -2 3 186.627 1.247 40 0 ADABHL [O-]c1c2nnnc-2[n-]c2ccccc12 39269988 171078120 /nfs/dbraw/zinc/07/81/20/171078120.db2.gz DZZSIRMMHGOEJQ-UHFFFAOYSA-N -2 3 186.174 1.212 40 0 ADABHL O=C([O-])c1ncc([O-])cc1Cl 75761038 171114605 /nfs/dbraw/zinc/11/46/05/171114605.db2.gz RHONMTCMWZHUID-UHFFFAOYSA-N -2 3 173.555 1.139 40 0 ADABHL CCCCCP(=O)([O-])[O-] 1731918 342963072 /nfs/dbraw/zinc/96/30/72/342963072.db2.gz CKVICYBZYGZLLP-UHFFFAOYSA-N -2 3 152.130 1.354 40 0 ADABHL Cc1ccc(CP(=O)([O-])[O-])cc1 2571298 342977638 /nfs/dbraw/zinc/97/76/38/342977638.db2.gz HIIOYVOBADMCAS-UHFFFAOYSA-N -2 3 186.147 1.673 40 0 ADABHL CC(C)C1C(=O)[N-]C(=S)N=C1[O-] 12653747 343031793 /nfs/dbraw/zinc/03/17/93/343031793.db2.gz TWEYMXYSHLKCOO-UHFFFAOYSA-N -2 3 186.236 1.300 40 0 ADABHL Cc1c([O-])nc(C(C)(C)C)[n-]c1=O 17111118 343045880 /nfs/dbraw/zinc/04/58/80/343045880.db2.gz QUUMEAXPOKITIS-UHFFFAOYSA-N -2 3 182.223 1.081 40 0 ADABHL C[C@H](c1ccccc1)P(=O)([O-])[O-] 32599889 343102773 /nfs/dbraw/zinc/10/27/73/343102773.db2.gz XBMUHYIMRYHJBA-SSDOTTSWSA-N -2 3 186.147 1.925 40 0 ADABHL Cc1c(Cl)[n-]c(=O)c(Cl)c1[O-] 71256366 343551431 /nfs/dbraw/zinc/55/14/31/343551431.db2.gz LDTGFNGAZAGZKZ-UHFFFAOYSA-N -2 3 194.017 1.696 40 0 ADABHL O=C([O-])Cc1cc([O-])ccc1Cl 82012819 343594673 /nfs/dbraw/zinc/59/46/73/343594673.db2.gz JLMBBFGJOUUCTB-UHFFFAOYSA-N -2 3 186.594 1.673 40 0 ADABHL [O-]N=Cc1cc(F)cc(Cl)c1[O-] 257351984 344941556 /nfs/dbraw/zinc/94/15/56/344941556.db2.gz IHSVAIULSXAZKD-UHFFFAOYSA-N -2 3 189.573 1.993 40 0 ADABHL O=Cc1[n-][n-]c2cccc(=O)c1-2 14984564 351376677 /nfs/dbraw/zinc/37/66/77/351376677.db2.gz BXUSGGMONFFGQF-UHFFFAOYSA-N -2 3 162.148 1.081 40 0 ADABHL O=P([O-])([O-])/C=C\c1ccccc1 31302523 351423229 /nfs/dbraw/zinc/42/32/29/351423229.db2.gz PGKQTZHDCHKDQK-SREVYHEPSA-N -2 3 184.131 1.835 40 0 ADABHL C[C@@H](c1ccccc1)P(=O)([O-])[O-] 32599887 351428745 /nfs/dbraw/zinc/42/87/45/351428745.db2.gz XBMUHYIMRYHJBA-ZETCQYMHSA-N -2 3 186.147 1.925 40 0 ADABHL O=Cc1c([O-])cc([O-])cc1F 39062990 351487064 /nfs/dbraw/zinc/48/70/64/351487064.db2.gz XSJJWYKKRZWLIG-UHFFFAOYSA-N -2 3 156.112 1.049 40 0 ADABHL O=P([O-])([O-])C1CCCCC1 16137881 371622129 /nfs/dbraw/zinc/62/21/29/371622129.db2.gz FBSFTJQYCLLGKH-UHFFFAOYSA-N -2 3 164.141 1.497 40 0 ADABHL O=C([O-])c1nnc2cc(Cl)[n-]cc1-2 103303345 573926620 /nfs/dbraw/zinc/92/66/20/573926620.db2.gz HQHSKXNZULRANW-UHFFFAOYSA-N -2 3 197.581 1.310 40 0 ADABHL