smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2c(cc3oc(-c4ccccc4)cc(O)c1-3)OCCO2 ZINC000000518600 371633400 /nfs/dbraw/zinc/63/34/00/371633400.db2.gz QPIQWBAETCCYTB-UHFFFAOYSA-N -1 2 296.278 2.937 50 0 CFAALM CC(C)Cc1ccc([C@H](CC(=O)[O-])C(=O)O)cc1 ZINC000004863170 170032385 /nfs/dbraw/zinc/03/23/85/170032385.db2.gz VPKYBEXZMCOVTF-LBPRGKRZSA-N -1 2 250.294 2.528 50 0 CFAALM O=C(O)C[C@@H](C(=O)[O-])[C@@H]1Cc2cccc3cccc1c23 ZINC000025758277 304073178 /nfs/dbraw/zinc/07/31/78/304073178.db2.gz VOZYPIXPBYDHSS-CHWSQXEVSA-N -1 2 270.284 2.655 50 0 CFAALM O=C([O-])CCC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000467700 371622951 /nfs/dbraw/zinc/62/29/51/371622951.db2.gz APIAQUZXQINRLM-UHFFFAOYSA-N -1 2 278.091 2.502 50 0 CFAALM Cc1cc(NS(=O)(=O)c2cccs2)ccc1C(=O)[O-] ZINC000044750157 175244942 /nfs/dbraw/zinc/24/49/42/175244942.db2.gz MFEBMPPOADCRRB-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM O=C([O-])C[C@@H](Cc1ccc2ccccc2c1)C(=O)O ZINC000004655026 304073672 /nfs/dbraw/zinc/07/36/72/304073672.db2.gz PYGFLAQSMTXFMU-CYBMUJFWSA-N -1 2 258.273 2.558 50 0 in-vitro CFAALM O=C(O)C[C@H](C(=O)[O-])[C@H]1Cc2cccc3cccc1c23 ZINC000025758281 304081454 /nfs/dbraw/zinc/08/14/54/304081454.db2.gz VOZYPIXPBYDHSS-STQMWFEESA-N -1 2 270.284 2.655 50 0 CFAALM O=C([O-])CCCCCn1c(=O)c2sccc2[nH]c1=S ZINC000003059170 371771130 /nfs/dbraw/zinc/77/11/30/371771130.db2.gz KZSAUTIQRPLRCN-UHFFFAOYSA-N -1 2 298.389 2.766 50 0 CFAALM Cc1ccc(NS(=O)(=O)c2cccs2)c(C(=O)[O-])c1 ZINC000019432658 372163380 /nfs/dbraw/zinc/16/33/80/372163380.db2.gz SNKBCDSBAWJJGO-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM O=C([O-])c1ccc(N=Cc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000252627154 383422014 /nfs/dbraw/zinc/42/20/14/383422014.db2.gz RNTSEXWPMNNXTR-UHFFFAOYSA-N -1 2 286.243 2.749 50 0 CFAALM O=C([O-])c1cccc(N2N=C(c3ccccc3)CC2=O)c1 ZINC000004671700 304262717 /nfs/dbraw/zinc/26/27/17/304262717.db2.gz IUJYYTRWSKKQBG-UHFFFAOYSA-N -1 2 280.283 2.526 50 0 CFAALM CC(C)=CC/C=C1\CC[C@H](C(=O)[O-])[C@H](C(=O)O)C1 ZINC000004023557 278659401 /nfs/dbraw/zinc/65/94/01/278659401.db2.gz HDZCYWICCGGCST-RGEGJOEESA-N -1 2 252.310 2.855 50 0 CFAALM CC(C)=CCCC1=CC[C@@H](C(=O)[O-])[C@H](C(=O)O)C1 ZINC000000517183 278659557 /nfs/dbraw/zinc/65/95/57/278659557.db2.gz IOFGDWLJZRGXRM-VXGBXAGGSA-N -1 2 252.310 2.855 50 0 CFAALM O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1S ZINC000000297793 304175759 /nfs/dbraw/zinc/17/57/59/304175759.db2.gz ZZRLYDIBYPLNPB-UWVGGRQHSA-N -1 2 277.345 2.581 50 0 CFAALM CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H](C(=O)O)[C@@H]1C(=O)[O-] ZINC000004023365 371829631 /nfs/dbraw/zinc/82/96/31/371829631.db2.gz YBNXSKCLVOXLPW-WHOHXGKFSA-N -1 2 252.310 2.566 50 0 CFAALM CC(C)Cc1ccc([C@@H](CC(=O)[O-])C(=O)O)cc1 ZINC000004863169 170032116 /nfs/dbraw/zinc/03/21/16/170032116.db2.gz VPKYBEXZMCOVTF-GFCCVEGCSA-N -1 2 250.294 2.528 50 0 CFAALM Cc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1 ZINC000015243169 372081427 /nfs/dbraw/zinc/08/14/27/372081427.db2.gz ZSASFQWFHOTTJZ-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H](C(=O)O)[C@H]1C(=O)[O-] ZINC000239433585 382981575 /nfs/dbraw/zinc/98/15/75/382981575.db2.gz YBNXSKCLVOXLPW-QCNOEVLYSA-N -1 2 252.310 2.566 50 0 CFAALM Cc1[nH+]c(C)c(C(=O)[O-])c(-c2ccc(F)cc2)c1C(=O)[O-] ZINC000000111319 371533044 /nfs/dbraw/zinc/53/30/44/371533044.db2.gz LDIIUVSVCJGIBB-UHFFFAOYSA-N -1 2 289.262 2.901 50 0 CFAALM Cc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000015243139 372082570 /nfs/dbraw/zinc/08/25/70/372082570.db2.gz RUMJIWGICZTRRF-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM Cc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cccs1 ZINC000006623251 170219690 /nfs/dbraw/zinc/21/96/90/170219690.db2.gz ZSXQKDMLDJPYNJ-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)s1 ZINC000020255359 171109392 /nfs/dbraw/zinc/10/93/92/171109392.db2.gz BSSMGDSNYLXMLU-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccccc1S ZINC000000297795 371580844 /nfs/dbraw/zinc/58/08/44/371580844.db2.gz ZZRLYDIBYPLNPB-ZJUUUORDSA-N -1 2 277.345 2.581 50 0 CFAALM O=[P@@]([O-])(O)c1ccccc1OCc1cccc(Cl)c1 ZINC000013653695 372039524 /nfs/dbraw/zinc/03/95/24/372039524.db2.gz HNSXNBNOJQPPJT-UHFFFAOYSA-N -1 2 298.662 2.722 50 0 CFAALM O=[P@]([O-])(O)c1ccccc1OCc1cccc(Cl)c1 ZINC000013653695 372039531 /nfs/dbraw/zinc/03/95/31/372039531.db2.gz HNSXNBNOJQPPJT-UHFFFAOYSA-N -1 2 298.662 2.722 50 0 CFAALM O=C([O-])c1cccc(N=Cc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000252628318 383423549 /nfs/dbraw/zinc/42/35/49/383423549.db2.gz SNNLPWPFSLGUNN-UHFFFAOYSA-N -1 2 286.243 2.749 50 0 CFAALM CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H](C(=O)O)[C@@H]1C(=O)[O-] ZINC000002099641 371714995 /nfs/dbraw/zinc/71/49/95/371714995.db2.gz YBNXSKCLVOXLPW-IRCOFANPSA-N -1 2 252.310 2.566 50 0 CFAALM Cc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000013299873 372021913 /nfs/dbraw/zinc/02/19/13/372021913.db2.gz BZLNTDBLDPINCC-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM Cc1ccc([C@@H]2CC[C@@H](C(=O)[O-])[C@@H](C(=O)O)C2)cc1C ZINC000013945417 372054983 /nfs/dbraw/zinc/05/49/83/372054983.db2.gz VPSKBCCZENOVIY-MCIONIFRSA-N -1 2 276.332 2.973 50 0 CFAALM Cc1cc(S(=O)(=O)Nc2ccccc2)sc1C(=O)[O-] ZINC000037238510 173055326 /nfs/dbraw/zinc/05/53/26/173055326.db2.gz BVKXPVLAUXYDCV-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM CCCn1cc([C@H](CC(=O)O)C(=O)[O-])c2ccccc21 ZINC000004058290 371831089 /nfs/dbraw/zinc/83/10/89/371831089.db2.gz FBEVDZYOBTWNOJ-NSHDSACASA-N -1 2 275.304 2.694 50 0 CFAALM CCCn1cc([C@@H](CC(=O)O)C(=O)[O-])c2ccccc21 ZINC000004058289 371831396 /nfs/dbraw/zinc/83/13/96/371831396.db2.gz FBEVDZYOBTWNOJ-LLVKDONJSA-N -1 2 275.304 2.694 50 0 CFAALM Cc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1cccs1 ZINC000014097273 372058563 /nfs/dbraw/zinc/05/85/63/372058563.db2.gz CLFNXAZOYAFBNL-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM Cc1ccc([C@@H]2CC[C@H](C(=O)[O-])[C@H](C(=O)O)C2)cc1C ZINC000009592230 301744378 /nfs/dbraw/zinc/74/43/78/301744378.db2.gz VPSKBCCZENOVIY-HZSPNIEDSA-N -1 2 276.332 2.973 50 0 CFAALM CC[C@@H](c1ccc(Cl)cc1)C(C(=O)[O-])C(=O)O ZINC000004473048 371856894 /nfs/dbraw/zinc/85/68/94/371856894.db2.gz SCMRUWYCECACAP-VIFPVBQESA-N -1 2 256.685 2.619 50 0 CFAALM Cc1[nH+]c(C)c(C(=O)[O-])c(-c2ccsc2)c1C(=O)[O-] ZINC000000108020 371533013 /nfs/dbraw/zinc/53/30/13/371533013.db2.gz DPMSHSCAQSPBKZ-UHFFFAOYSA-N -1 2 277.301 2.823 50 0 CFAALM O=C([O-])c1cc(Cl)c(O)c(Br)c1 ZINC000072260269 304224351 /nfs/dbraw/zinc/22/43/51/304224351.db2.gz GZPRKIIWTPCKMQ-UHFFFAOYSA-N -1 2 251.463 2.506 50 0 CFAALM CC(C)=CCCC1=CC[C@H](C(=O)[O-])[C@H](C(=O)O)C1 ZINC000000517185 278659482 /nfs/dbraw/zinc/65/94/82/278659482.db2.gz IOFGDWLJZRGXRM-NWDGAFQWSA-N -1 2 252.310 2.855 50 0 CFAALM CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H](C(=O)O)[C@H]1C(=O)[O-] ZINC000006556202 346215370 /nfs/dbraw/zinc/21/53/70/346215370.db2.gz YBNXSKCLVOXLPW-USZNOCQGSA-N -1 2 252.310 2.566 50 0 CFAALM O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1S ZINC000000297788 304099835 /nfs/dbraw/zinc/09/98/35/304099835.db2.gz ZZRLYDIBYPLNPB-VHSXEESVSA-N -1 2 277.345 2.581 50 0 CFAALM CC(C)n1cc[nH+]c1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000534592774 328318565 /nfs/dbraw/zinc/31/85/65/328318565.db2.gz AOZFBQSXLIWEAX-UHFFFAOYSA-N -1 2 274.276 2.527 50 0 CFAALM O=C(O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1 ZINC000004664777 304081114 /nfs/dbraw/zinc/08/11/14/304081114.db2.gz XMZOTUZIBWDGCN-QGZVFWFLSA-N -1 2 284.311 2.726 50 0 CFAALM CC(C)=CC/C=C1\CC[C@@H](C(=O)[O-])[C@@H](C(=O)O)C1 ZINC000002100009 371714800 /nfs/dbraw/zinc/71/48/00/371714800.db2.gz HDZCYWICCGGCST-SRXIBPRUSA-N -1 2 252.310 2.855 50 0 CFAALM O=C([O-])c1ccccc1C(=O)c1cc(Cl)ccc1O ZINC000003157157 371776301 /nfs/dbraw/zinc/77/63/01/371776301.db2.gz QJZKSSHNNWOENF-UHFFFAOYSA-N -1 2 276.675 2.975 50 0 CFAALM Cc1ccc([C@@H]2CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C2)cc1C ZINC000013945419 372054962 /nfs/dbraw/zinc/05/49/62/372054962.db2.gz VPSKBCCZENOVIY-RDBSUJKOSA-N -1 2 276.332 2.973 50 0 CFAALM O=C([O-])C[C@H](NC(=O)C(F)(F)F)c1ccc(Cl)cc1 ZINC000002511823 169797230 /nfs/dbraw/zinc/79/72/30/169797230.db2.gz VKCARISYMQSVEI-QMMMGPOBSA-N -1 2 295.644 2.534 50 0 CFAALM O=C(O)C[C@@H](C(=O)[O-])[C@H]1Cc2cccc3cccc1c23 ZINC000002519669 304073286 /nfs/dbraw/zinc/07/32/86/304073286.db2.gz VOZYPIXPBYDHSS-QWHCGFSZSA-N -1 2 270.284 2.655 50 0 CFAALM O=C([O-])C(CCCOc1ccc2ccccc2c1)C(=O)O ZINC000071771032 374221555 /nfs/dbraw/zinc/22/15/55/374221555.db2.gz ZSGUPXCTUULNLC-UHFFFAOYSA-N -1 2 288.299 2.784 50 0 CFAALM Cc1ccc([C@@H]2CC[C@@H](C(=O)[O-])[C@H](C(=O)O)C2)cc1C ZINC000009592236 170382253 /nfs/dbraw/zinc/38/22/53/170382253.db2.gz VPSKBCCZENOVIY-MGPQQGTHSA-N -1 2 276.332 2.973 50 0 CFAALM O=C([O-])C(Cc1ccccc1)(Cc1ccccc1)C(=O)O ZINC000004694006 304026937 /nfs/dbraw/zinc/02/69/37/304026937.db2.gz YSZJTDBKDUARSQ-UHFFFAOYSA-N -1 2 284.311 2.627 50 0 CFAALM O=C([O-])c1ccc(N2N=C(c3ccccc3)CC2=O)cc1 ZINC000012394183 304247108 /nfs/dbraw/zinc/24/71/08/304247108.db2.gz AXCRVLUGPRUHJB-UHFFFAOYSA-N -1 2 280.283 2.526 50 0 CFAALM Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])s1 ZINC000008718238 170349367 /nfs/dbraw/zinc/34/93/67/170349367.db2.gz GQZNJFVBLGLOEU-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM Cc1[nH+]c(C)c(C(=O)[O-])c(-c2cccs2)c1C(=O)[O-] ZINC000000110211 371532796 /nfs/dbraw/zinc/53/27/96/371532796.db2.gz ICZSZWFKBXSBAV-UHFFFAOYSA-N -1 2 277.301 2.823 50 0 CFAALM O=C([O-])c1c(=O)n(-c2ccccc2)[nH]c1-c1ccccc1 ZINC000023424740 304217801 /nfs/dbraw/zinc/21/78/01/304217801.db2.gz VQHHYBUVNYIMNG-UHFFFAOYSA-N -1 2 280.283 2.943 50 0 CFAALM O=C([O-])C(CCCCCCCCCCCO)C(=O)O ZINC000004023216 371829121 /nfs/dbraw/zinc/82/91/21/371829121.db2.gz NYTODYIISRPSAO-UHFFFAOYSA-N -1 2 274.357 2.665 50 0 CFAALM O=[P@@]([O-])(O)c1ccccc1OCc1ccccc1Cl ZINC000009420149 170376526 /nfs/dbraw/zinc/37/65/26/170376526.db2.gz DIXJQGAUBFFPIS-UHFFFAOYSA-N -1 2 298.662 2.722 50 0 CFAALM O=[P@]([O-])(O)c1ccccc1OCc1ccccc1Cl ZINC000009420149 170376527 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O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1S ZINC000000297789 304099912 /nfs/dbraw/zinc/09/99/12/304099912.db2.gz ZZRLYDIBYPLNPB-NXEZZACHSA-N -1 2 277.345 2.581 50 0 CFAALM Cc1ccc2[nH+]cc(CNc3nc(C4CC4)no3)n2c1 ZINC000195552231 382769791 /nfs/dbraw/zinc/76/97/91/382769791.db2.gz KJIKZZZBULHJAB-UHFFFAOYSA-N -1 2 269.308 2.515 50 0 CFAALM O=[P@@]([O-])(O)c1ccccc1OCc1ccc(Cl)cc1 ZINC000009419228 170376009 /nfs/dbraw/zinc/37/60/09/170376009.db2.gz DBFDDILWJOPCOE-UHFFFAOYSA-N -1 2 298.662 2.722 50 0 CFAALM O=[P@]([O-])(O)c1ccccc1OCc1ccc(Cl)cc1 ZINC000009419228 170376011 /nfs/dbraw/zinc/37/60/11/170376011.db2.gz DBFDDILWJOPCOE-UHFFFAOYSA-N -1 2 298.662 2.722 50 0 CFAALM Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)s1 ZINC000020255311 171109355 /nfs/dbraw/zinc/10/93/55/171109355.db2.gz LNQFUNFVATZQBZ-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM O=c1[n-]oc(O)c1-c1ncc(C(F)(F)F)cc1Cl ZINC000100913759 375631103 /nfs/dbraw/zinc/63/11/03/375631103.db2.gz JLMVDMHMPPBSHX-UHFFFAOYSA-N -1 2 280.589 2.820 50 0 CFAALM CC(C)=CCCC1=CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1 ZINC000000517184 397535360 /nfs/dbraw/zinc/53/53/60/397535360.db2.gz IOFGDWLJZRGXRM-RYUDHWBXSA-N -1 2 252.310 2.855 50 0 CFAALM O=C([O-])c1oc2cc(O)ccc2c(=O)c1Oc1ccccc1 ZINC000020111175 372232472 /nfs/dbraw/zinc/23/24/72/372232472.db2.gz DOZGJJCODILUDB-UHFFFAOYSA-N -1 2 298.250 2.989 50 0 CFAALM O=C([O-])C[C@@H](NC(=O)C(F)(F)F)c1ccc(Cl)cc1 ZINC000003883816 371823091 /nfs/dbraw/zinc/82/30/91/371823091.db2.gz VKCARISYMQSVEI-MRVPVSSYSA-N -1 2 295.644 2.534 50 0 CFAALM O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1 ZINC000004664779 304087637 /nfs/dbraw/zinc/08/76/37/304087637.db2.gz XMZOTUZIBWDGCN-KRWDZBQOSA-N -1 2 284.311 2.726 50 0 CFAALM Cc1c(NS(=O)(=O)c2cccs2)cccc1C(=O)[O-] ZINC000059880769 373686682 /nfs/dbraw/zinc/68/66/82/373686682.db2.gz ONUIPWBSWQADJR-UHFFFAOYSA-N -1 2 297.357 2.556 50 0 CFAALM O=C([O-])C[C@H](Cc1ccc2ccccc2c1)C(=O)O ZINC000004655025 169993829 /nfs/dbraw/zinc/99/38/29/169993829.db2.gz PYGFLAQSMTXFMU-ZDUSSCGKSA-N -1 2 258.273 2.558 50 0 in-vitro CFAALM