smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)n1cc(S(=O)(=O)Nc2cccc(CC(=O)[O-])c2)cn1 ZINC000170644093 407464231 /nfs/dbraw/zinc/46/42/31/407464231.db2.gz IDUYQAGTPFDUIT-UHFFFAOYSA-N -1 2 323.374 1.892 50 0 DDAALM C[C@H](C[N@@H+]1CCC[C@@H](C)C1)NS(=O)(=O)[C@@H](C)C(F)(F)F ZINC000189147895 407999749 /nfs/dbraw/zinc/99/97/49/407999749.db2.gz POXJWNIKICOQQG-MXWKQRLJSA-N -1 2 316.389 1.977 50 0 DDAALM Cc1cc(C)c(S(=O)(=O)Nc2ccn(C)n2)cc1C(=O)[O-] ZINC000037560120 406990346 /nfs/dbraw/zinc/99/03/46/406990346.db2.gz MKGJFBSXQLHJGB-UHFFFAOYSA-N -1 2 309.347 1.536 50 0 DDAALM Cc1c(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)nnn1C ZINC000560880303 421298114 /nfs/dbraw/zinc/29/81/14/421298114.db2.gz LOGZTQVNJZGXTF-UHFFFAOYSA-N -1 2 324.362 1.239 50 0 DDAALM CCc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(CC)c1 ZINC000060817285 184156512 /nfs/dbraw/zinc/15/65/12/184156512.db2.gz RITYOVRTCKDQBO-UHFFFAOYSA-N -1 2 323.374 1.964 50 0 DDAALM Cn1c(CN2CCc3[nH+]c[nH]c3[C@H]2C(=O)[O-])nc2ccccc21 ZINC000072407679 406881633 /nfs/dbraw/zinc/88/16/33/406881633.db2.gz UBMGOHKFHBGTJL-HNNXBMFYSA-N -1 2 311.345 1.480 50 0 DDAALM Cc1cc(C)c(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])s1 ZINC000521742877 421797956 /nfs/dbraw/zinc/79/79/56/421797956.db2.gz KTMQGXWLKIGPFS-UHFFFAOYSA-N -1 2 315.376 1.597 50 0 DDAALM Cc1cc(NS(=O)(=O)c2ccc(CC(=O)[O-])cc2)nn1C ZINC000161522764 408613310 /nfs/dbraw/zinc/61/33/10/408613310.db2.gz SCCYMAUBQBFCKG-UHFFFAOYSA-N -1 2 309.347 1.156 50 0 DDAALM C[N@@H+]1CCO[C@H](CNC(=O)c2cc3ccccc3cc2O)C1 ZINC000169969772 563901750 /nfs/dbraw/zinc/90/17/50/563901750.db2.gz GMHPXDTZTPDXOU-CQSZACIVSA-N -1 2 300.358 1.606 50 0 DDAALM Cc1nc2c(Br)c(=O)[nH]n2c(C)c1CCC(=O)[O-] ZINC000095097254 407207137 /nfs/dbraw/zinc/20/71/37/407207137.db2.gz UKPJMRRQMJCLNF-UHFFFAOYSA-N -1 2 314.139 1.419 50 0 DDAALM Cc1cc(F)cc(C(=O)[O-])c1NS(=O)(=O)c1cnn(C)c1 ZINC000062639965 184246168 /nfs/dbraw/zinc/24/61/68/184246168.db2.gz OKINGJDMWVNEAU-UHFFFAOYSA-N -1 2 313.310 1.367 50 0 DDAALM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc2[nH]nnc2c1 ZINC000353825894 257235840 /nfs/dbraw/zinc/23/58/40/257235840.db2.gz MAWOURJOROUPCX-UHFFFAOYSA-N -1 2 322.302 1.358 50 0 DDAALM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc2n[nH]nc2c1 ZINC000353825894 257235842 /nfs/dbraw/zinc/23/58/42/257235842.db2.gz MAWOURJOROUPCX-UHFFFAOYSA-N -1 2 322.302 1.358 50 0 DDAALM O=C([O-])c1nn(-c2ccc(Br)cc2)c(O)cc1=O ZINC000019946649 304284394 /nfs/dbraw/zinc/28/43/94/304284394.db2.gz SCXQJPOKBJMQES-UHFFFAOYSA-N -1 2 311.091 1.399 50 0 DDAALM Cn1c2ccccc2c([C@H](C(=O)[O-])[NH+]2CCOCC2)c1C(=O)[O-] ZINC000036353544 406979673 /nfs/dbraw/zinc/97/96/73/406979673.db2.gz KDWQFNXMAULXAE-CQSZACIVSA-N -1 2 318.329 1.334 50 0 DDAALM CCn1cc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2C)cn1 ZINC000066578756 407253881 /nfs/dbraw/zinc/25/38/81/407253881.db2.gz CMTKDURKNBNUFU-UHFFFAOYSA-N -1 2 309.347 1.710 50 0 DDAALM Cn1cc(S(=O)(=O)Nc2cc(F)c(F)cc2C(=O)[O-])cn1 ZINC000061564243 184174582 /nfs/dbraw/zinc/17/45/82/184174582.db2.gz NDSBKQSEPHKLGC-UHFFFAOYSA-N -1 2 317.273 1.197 50 0 DDAALM Cc1cc(=NC(=O)N[C@H](C)[C@@H]2C[C@H](C(=O)[O-])C2(C)C)[nH]nc1C ZINC000653539105 423518065 /nfs/dbraw/zinc/51/80/65/423518065.db2.gz SPPJEAUOLLNGOL-GRYCIOLGSA-N -1 2 320.393 1.772 50 0 DDAALM c1cnn(-c2cccc(-c3[nH+]ccn3CCCc3nn[nH]n3)c2)c1 ZINC000072168080 191066516 /nfs/dbraw/zinc/06/65/16/191066516.db2.gz QUGIZMAQLGVLSP-UHFFFAOYSA-N -1 2 320.360 1.882 50 0 DDAALM Cc1nc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2C)cn1C ZINC000050253073 407129657 /nfs/dbraw/zinc/12/96/57/407129657.db2.gz OBSYHIHLCIXWLX-UHFFFAOYSA-N -1 2 309.347 1.536 50 0 DDAALM COc1ncccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000037045670 406986297 /nfs/dbraw/zinc/98/62/97/406986297.db2.gz GUSPKLUDXAQOIS-UHFFFAOYSA-N -1 2 314.344 1.651 50 0 DDAALM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ccn(C)n2)c1C ZINC000016978448 182066847 /nfs/dbraw/zinc/06/68/47/182066847.db2.gz XEBKXRNKTUBVIA-UHFFFAOYSA-N -1 2 309.347 1.536 50 0 DDAALM CCc1nnc(NC(=O)c2nnc(CCC(=O)[O-])s2)s1 ZINC000034927213 182745309 /nfs/dbraw/zinc/74/53/09/182745309.db2.gz ISIAWXAYUSUEIU-UHFFFAOYSA-N -1 2 313.364 1.222 50 0 DDAALM Cn1cc(S(=O)(=O)Nc2ccc3c(C(=O)[O-])c[nH]c3c2)cn1 ZINC000065587721 184369184 /nfs/dbraw/zinc/36/91/84/184369184.db2.gz NWDFXWMQTJTTIH-UHFFFAOYSA-N -1 2 320.330 1.400 50 0 DDAALM O=C([O-])c1ccc2c(c1)C(=O)N(c1nc(-c3ccco3)n[nH]1)C2=O ZINC000004739683 406726517 /nfs/dbraw/zinc/72/65/17/406726517.db2.gz ILVLTOZUNXBJDT-UHFFFAOYSA-N -1 2 324.252 1.564 50 0 DDAALM O=C([O-])c1cc(S(=O)(=O)Nc2cccc3c2OCCO3)c[nH]1 ZINC000069436038 406713244 /nfs/dbraw/zinc/71/32/44/406713244.db2.gz MKIGSTVCEFNNAF-UHFFFAOYSA-N -1 2 324.314 1.285 50 0 DDAALM Cc1oncc1NS(=O)(=O)c1cc(C(=O)[O-])cc2c1CCC2 ZINC000089545079 407139081 /nfs/dbraw/zinc/13/90/81/407139081.db2.gz MLNZETAPIRNUBI-UHFFFAOYSA-N -1 2 322.342 1.971 50 0 DDAALM Cn1cc([C@H](C(=O)[O-])[NH+]2CCOCC2)c2ccc(C(=O)[O-])cc21 ZINC000036358096 302932253 /nfs/dbraw/zinc/93/22/53/302932253.db2.gz GOMWRHUGKUKQQM-CQSZACIVSA-N -1 2 318.329 1.334 50 0 DDAALM Cn1cc([C@@H](C(=O)[O-])[NH+]2CCOCC2)c2ccc(C(=O)[O-])cc21 ZINC000036358095 406979583 /nfs/dbraw/zinc/97/95/83/406979583.db2.gz GOMWRHUGKUKQQM-AWEZNQCLSA-N -1 2 318.329 1.334 50 0 DDAALM Cc1c2cc(N3CCOCC3)ccc2[nH+]c(C(=O)[O-])c1C(=O)[O-] ZINC000004052847 301017192 /nfs/dbraw/zinc/01/71/92/301017192.db2.gz RHWCFHOZEUCHAD-UHFFFAOYSA-N -1 2 316.313 1.776 50 0 DDAALM O=C([O-])CCc1nnc(SCC(=O)c2ccccc2)[nH]c1=O ZINC000000388810 257266573 /nfs/dbraw/zinc/26/65/73/257266573.db2.gz FSAGCZVUPOTRHJ-UHFFFAOYSA-N -1 2 319.342 1.157 50 0 DDAALM COc1cccc(C(=O)Oc2ccccc2[P@@](=O)([O-])O)c1 ZINC000009340495 295288996 /nfs/dbraw/zinc/28/89/96/295288996.db2.gz TVTJDXKWQDZFHW-UHFFFAOYSA-N -1 2 308.226 1.717 50 0 DDAALM COc1cccc(C(=O)Oc2ccccc2[P@](=O)([O-])O)c1 ZINC000009340495 295288998 /nfs/dbraw/zinc/28/89/98/295288998.db2.gz TVTJDXKWQDZFHW-UHFFFAOYSA-N -1 2 308.226 1.717 50 0 DDAALM CCc1c(O)nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]c1=O ZINC000008602297 406789913 /nfs/dbraw/zinc/78/99/13/406789913.db2.gz ZFIMCJSJHVILLE-UHFFFAOYSA-N -1 2 314.389 1.360 50 0 DDAALM Cc1nc(S(=O)(=O)Nc2c(C)cc(C)cc2C(=O)[O-])cn1C ZINC000065613923 184374091 /nfs/dbraw/zinc/37/40/91/184374091.db2.gz NRIYEMVBFQHMDC-UHFFFAOYSA-N -1 2 323.374 1.844 50 0 DDAALM COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c(C(=O)[O-])c1OC ZINC000000518748 406653573 /nfs/dbraw/zinc/65/35/73/406653573.db2.gz ZLOHCXWHFSYRHQ-HQJQHLMTSA-N -1 2 313.331 1.190 50 0 DDAALM Cn1ncc(NS(=O)(=O)c2ccccc2Cl)c1C(=O)[O-] ZINC000095455630 185369939 /nfs/dbraw/zinc/36/99/39/185369939.db2.gz BGYHKYIAAGARHE-UHFFFAOYSA-N -1 2 315.738 1.573 50 0 DDAALM CC(C)(C)c1nnc(Nc2ccc(O)c(C(=O)[O-])c2)[nH]c1=O ZINC000073647937 278576323 /nfs/dbraw/zinc/57/63/23/278576323.db2.gz DDUFOBPQOZVENL-UHFFFAOYSA-N -1 2 304.306 1.610 50 0 DDAALM Cc1cc(N)n(CC(=O)N[C@@H](CC(=O)[O-])c2ccccc2)n1 ZINC000217149926 201511989 /nfs/dbraw/zinc/51/19/89/201511989.db2.gz HGFAVSPEKDEBLG-LBPRGKRZSA-N -1 2 302.334 1.106 50 0 DDAALM O=C([O-])[C@H](Cc1ccccc1)[P@](=O)([O-])C[NH+]1CCOCC1 ZINC000000062576 406617465 /nfs/dbraw/zinc/61/74/65/406617465.db2.gz CGYNBKITVOIKMV-ZDUSSCGKSA-N -1 2 313.290 1.242 50 0 DDAALM CO[N-]C(=O)C1=NN(c2ccccc2C(F)(F)F)CC1=O ZINC000068119092 406617112 /nfs/dbraw/zinc/61/71/12/406617112.db2.gz WOOZTSOJLXCPPJ-UHFFFAOYSA-N -1 2 301.224 1.888 50 0 DDAALM Cc1ccc(CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1 ZINC000004317174 181097177 /nfs/dbraw/zinc/09/71/77/181097177.db2.gz ZUDBFIPEPMSHBN-UHFFFAOYSA-N -1 2 305.359 1.783 50 0 DDAALM Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000008746724 406795489 /nfs/dbraw/zinc/79/54/89/406795489.db2.gz IJMAKGHNUXIWEB-UHFFFAOYSA-N -1 2 315.376 1.597 50 0 DDAALM O=C([O-])[C@@H](Cc1ccccc1)[P@](=O)([O-])C[NH+]1CCOCC1 ZINC000004677324 181135185 /nfs/dbraw/zinc/13/51/85/181135185.db2.gz CGYNBKITVOIKMV-CYBMUJFWSA-N -1 2 313.290 1.242 50 0 DDAALM O=C([O-])[C@@H]1CCN(C(=O)C2=NN(c3ccccc3)CC2=O)C1 ZINC000178267958 408795862 /nfs/dbraw/zinc/79/58/62/408795862.db2.gz OORIQVMTSICPDY-SNVBAGLBSA-N -1 2 301.302 1.125 50 0 DDAALM C[C@@H]1CN(C(=O)c2cc(F)c(F)c(O)c2F)C[C@H]1C(=O)[O-] ZINC000111249517 296912429 /nfs/dbraw/zinc/91/24/29/296912429.db2.gz DKKFZCJKSBCRQL-IYSWYEEDSA-N -1 2 303.236 1.602 50 0 DDAALM Cc1cc(NC(=O)[C@H](C)[N@H+]2CCC[C@H]2Cn2cncn2)on1 ZINC000257365667 418567721 /nfs/dbraw/zinc/56/77/21/418567721.db2.gz FPHXPXSFPVCSNL-RYUDHWBXSA-N -1 2 304.354 1.066 50 0 DDAALM Cn1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)n1 ZINC000028779231 182539191 /nfs/dbraw/zinc/53/91/91/182539191.db2.gz OPZWAQIHOOJJPQ-QPJJXVBHSA-N -1 2 307.331 1.319 50 0 DDAALM CCCN(CCC)C(=O)COc1ccccc1[P@@](=O)([O-])O ZINC000013625108 406864501 /nfs/dbraw/zinc/86/45/01/406864501.db2.gz DKRLUHKQNPNIJT-UHFFFAOYSA-N -1 2 315.306 1.517 50 0 DDAALM CCCN(CCC)C(=O)COc1ccccc1[P@](=O)([O-])O ZINC000013625108 406864502 /nfs/dbraw/zinc/86/45/02/406864502.db2.gz DKRLUHKQNPNIJT-UHFFFAOYSA-N -1 2 315.306 1.517 50 0 DDAALM Cc1cccc(NC(=O)C(O)=CC(=O)[C@@H]2CCOC2=O)c1C ZINC000198727168 354303465 /nfs/dbraw/zinc/30/34/65/354303465.db2.gz ICLNBHPXGUZXDR-NSHDSACASA-N -1 2 303.314 1.333 50 0 DDAALM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CCc1cc(=O)[nH]o1 ZINC000252536755 408803655 /nfs/dbraw/zinc/80/36/55/408803655.db2.gz JMCHEIMOXLTYDU-GFCCVEGCSA-N -1 2 304.302 1.125 50 0 DDAALM COc1ncccc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000037413915 406988556 /nfs/dbraw/zinc/98/85/56/406988556.db2.gz OIRMTPIGIFTKKS-UHFFFAOYSA-N -1 2 308.315 1.589 50 0 DDAALM Cn1ccc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)n1 ZINC000016978445 182067266 /nfs/dbraw/zinc/06/72/66/182067266.db2.gz SMZWNKBSMPITFS-UHFFFAOYSA-N -1 2 309.347 1.238 50 0 DDAALM O=C([O-])[C@@H]1CCCCN1C(=O)c1cc(F)c(F)c(O)c1F ZINC000020019531 304103450 /nfs/dbraw/zinc/10/34/50/304103450.db2.gz RKDUXLDGFOBWQQ-QMMMGPOBSA-N -1 2 303.236 1.889 50 0 DDAALM O=C([O-])[C@H]1CCCN1C(=O)C1=NN(c2ccccc2)CC1=O ZINC000238088581 407887472 /nfs/dbraw/zinc/88/74/72/407887472.db2.gz LSNVISPAHHKUOP-LLVKDONJSA-N -1 2 301.302 1.267 50 0 DDAALM Cc1nc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(C)c2)cn1C ZINC000050253349 407129764 /nfs/dbraw/zinc/12/97/64/407129764.db2.gz VFXCWGADYLXIJB-UHFFFAOYSA-N -1 2 309.347 1.536 50 0 DDAALM O=c1oc2ccc(Br)cc2cc1[P@](=O)([O-])O ZINC000004105027 406723368 /nfs/dbraw/zinc/72/33/68/406723368.db2.gz FEKBYBBBDLICGD-UHFFFAOYSA-N -1 2 305.020 1.359 50 0 DDAALM O=c1oc2ccc(Br)cc2cc1[P@@](=O)([O-])O ZINC000004105027 406723370 /nfs/dbraw/zinc/72/33/70/406723370.db2.gz FEKBYBBBDLICGD-UHFFFAOYSA-N -1 2 305.020 1.359 50 0 DDAALM CCOc1ncccc1NS(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000042793813 183309755 /nfs/dbraw/zinc/30/97/55/183309755.db2.gz JHLBZSAZFOINGE-UHFFFAOYSA-N -1 2 322.342 1.979 50 0 DDAALM Cc1noc(C)c1NS(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000076081921 406953775 /nfs/dbraw/zinc/95/37/75/406953775.db2.gz JSKJUYNJHJWEOH-UHFFFAOYSA-N -1 2 314.294 1.930 50 0 DDAALM O=C([O-])CC1(CNC(=O)CCc2cc(=O)[nH]o2)CCCCC1 ZINC000218167122 407512420 /nfs/dbraw/zinc/51/24/20/407512420.db2.gz VLWYRYMWHQILMP-UHFFFAOYSA-N -1 2 310.350 1.854 50 0 DDAALM Cc1cc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2C)nn1C ZINC000156373680 197107881 /nfs/dbraw/zinc/10/78/81/197107881.db2.gz XESHPWMQJQFIPS-UHFFFAOYSA-N -1 2 323.374 1.844 50 0 DDAALM CCn1cc(S(=O)(=O)Nc2ccc(C)cc2C(=O)[O-])cn1 ZINC000066583265 407255332 /nfs/dbraw/zinc/25/53/32/407255332.db2.gz FIBWDPWLLCSTSM-UHFFFAOYSA-N -1 2 309.347 1.710 50 0 DDAALM Cc1nc2[nH]c(CC(=O)[O-])nn2c(=O)c1Oc1ccccc1 ZINC000000032636 406613917 /nfs/dbraw/zinc/61/39/17/406613917.db2.gz AYIZYDUTEUBNER-UHFFFAOYSA-N -1 2 300.274 1.145 50 0 DDAALM COc1ncccc1NS(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000047521253 407074829 /nfs/dbraw/zinc/07/48/29/407074829.db2.gz HCGGGDYKAOICJR-UHFFFAOYSA-N -1 2 322.342 1.898 50 0 DDAALM COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)[O-] ZINC000001690324 406675208 /nfs/dbraw/zinc/67/52/08/406675208.db2.gz CXVGEDCSTKKODG-UHFFFAOYSA-N -1 2 308.311 1.879 50 0 fda DDAALM CCn1cc(NS(=O)(=O)c2ccc(CC(=O)[O-])cc2)cn1 ZINC000035781113 406974377 /nfs/dbraw/zinc/97/43/77/406974377.db2.gz 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