smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3s2)cc1C(=O)[O-] ZINC000226858665 205158519 /nfs/dbraw/zinc/15/85/19/205158519.db2.gz NMTFCKBEIMLMDI-UHFFFAOYSA-N -2 0 348.405 3.104 40 0 EGABRL C[C@@]12CC[C@H]3[C@H](CC[C@H](CC(=O)[O-])[C@@]3(C)CC(=O)[O-])[C@@H]1CCC2=O ZINC000005104381 452838316 /nfs/dbraw/zinc/83/83/16/452838316.db2.gz CEUQHWSIXGFNGI-VUIHHYGYSA-N -2 0 336.428 3.364 40 0 EGABRL O=C(Nc1ccccc1)c1cc(S(=O)(=O)[O-])c2ccccc2c1[O-] ZINC000016489727 453609081 /nfs/dbraw/zinc/60/90/81/453609081.db2.gz XBAGHXMYDWUIFB-UHFFFAOYSA-N -2 0 343.360 3.044 40 0 EGABRL O=C([O-])c1ccc([N-]S(=O)(=O)c2c(Cl)ccc(F)c2F)cc1 ZINC000340742113 456661165 /nfs/dbraw/zinc/66/11/65/456661165.db2.gz SAUVGSWLPOJKRW-UHFFFAOYSA-N -2 0 347.726 3.117 40 0 EGABRL O=C([O-])c1ccc(CON=NOCc2ccc(C(=O)[O-])cc2)cc1 ZINC000256271580 455880750 /nfs/dbraw/zinc/88/07/50/455880750.db2.gz KNKCXZHPOIMNJH-UHFFFAOYSA-N -2 0 330.296 3.099 40 0 in-vitro EGABRL O=P([O-])([O-])c1ccc(Oc2ccc(Br)cc2)cc1 ZINC000001870305 452678351 /nfs/dbraw/zinc/67/83/51/452678351.db2.gz MFKPJPBWRMOEHX-UHFFFAOYSA-N -2 0 329.086 3.044 40 0 EGABRL CSc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000223369667 456055952 /nfs/dbraw/zinc/05/59/52/456055952.db2.gz INSFYJNYGXKAOP-UHFFFAOYSA-N -2 0 341.385 3.047 40 0 EGABRL O=C([O-])C1(C(=O)[O-])CC(c2ccc3ccccc3n2)=Nc2ccccc21 ZINC000604972150 460510864 /nfs/dbraw/zinc/51/08/64/460510864.db2.gz GRNRUMGRNKVRKP-UHFFFAOYSA-N -2 0 346.342 3.166 40 0 EGABRL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(Cl)c1 ZINC000022513858 212303925 /nfs/dbraw/zinc/30/39/25/212303925.db2.gz VLIPZFLFDBETPL-UHFFFAOYSA-N -2 0 325.773 3.147 40 0 EGABRL Cc1ccsc1S(=O)(=O)[N-]c1ccc(C[C@@H](C)C(=O)[O-])cc1 ZINC000350730571 141263595 /nfs/dbraw/zinc/26/35/95/141263595.db2.gz ULQYCORFVIEHIL-LLVKDONJSA-N -2 0 339.438 3.121 40 0 EGABRL O=C([O-])C1(C(=O)[O-])C=C(c2ccc3ccccc3n2)Nc2ccccc21 ZINC000034779375 201457109 /nfs/dbraw/zinc/45/71/09/201457109.db2.gz HLRZEGMYCBFAFL-UHFFFAOYSA-N -2 0 346.342 3.108 40 0 EGABRL COc1ccc2ccc3c(c2c1)CC[C@@](C)(C(=O)[O-])[C@H]3CC(=O)[O-] ZINC000001682684 295279261 /nfs/dbraw/zinc/27/92/61/295279261.db2.gz WZIUXMJKMACZBB-QFBILLFUSA-N -2 0 328.364 3.444 40 0 EGABRL O=C([O-])/C(=C/c1ccc(C(=O)[O-])cc1)Sc1nc2ccccc2[nH]1 ZINC000050547915 454589978 /nfs/dbraw/zinc/58/99/78/454589978.db2.gz PAOJSMWMYTUFEF-ZROIWOOFSA-N -2 0 340.360 3.479 40 0 EGABRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000011613711 453326561 /nfs/dbraw/zinc/32/65/61/453326561.db2.gz CKINAQGFMUIDAN-UHFFFAOYSA-N -2 0 346.191 3.492 40 0 EGABRL O=C([O-])c1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000035587200 453924397 /nfs/dbraw/zinc/92/43/97/453924397.db2.gz PDZIGPMTLNMZDY-UHFFFAOYSA-N -2 0 346.191 3.492 40 0 EGABRL CC(C)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1 ZINC000007230489 453046980 /nfs/dbraw/zinc/04/69/80/453046980.db2.gz BCIXYPWCGFAVMZ-UHFFFAOYSA-N -2 0 337.372 3.448 40 0 EGABRL COc1ccc([C@@H](c2ccccc2)C(CC(=O)[O-])CC(=O)[O-])cc1 ZINC000005640113 295217786 /nfs/dbraw/zinc/21/77/86/295217786.db2.gz SCMZOOWZLFCCCK-LJQANCHMSA-N -2 0 328.364 3.393 40 0 EGABRL C[C@]12CC[C@@H]3[C@@H](CC[C@@H](CC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@H]1CCC2=O ZINC000013408398 453462496 /nfs/dbraw/zinc/46/24/96/453462496.db2.gz CEUQHWSIXGFNGI-HFFVCJKMSA-N -2 0 336.428 3.364 40 0 EGABRL C[C@]12CC[C@@H]3[C@@H](CC[C@@H](CC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@@H]1CCC2=O ZINC000003849667 210081052 /nfs/dbraw/zinc/08/10/52/210081052.db2.gz CEUQHWSIXGFNGI-CTYDGOOKSA-N -2 0 336.428 3.364 40 0 EGABRL Cc1ccc(S(=O)(=O)[N-]c2ccc(C[C@@H](C)C(=O)[O-])cc2)s1 ZINC000350740869 141264654 /nfs/dbraw/zinc/26/46/54/141264654.db2.gz IVXWVPIIZDXMAD-SNVBAGLBSA-N -2 0 339.438 3.121 40 0 EGABRL COc1cc2c(c3c1CCCC3)CC[C@](C)(C(=O)[O-])[C@H]2CC(=O)[O-] ZINC000001682692 295031716 /nfs/dbraw/zinc/03/17/16/295031716.db2.gz GFORJKNNPIYVSZ-KXBFYZLASA-N -2 0 332.396 3.169 40 0 EGABRL O=C([O-])C[C@@](O)(c1ccccc1C(=O)[O-])c1cccc2ccccc21 ZINC000006576477 452957204 /nfs/dbraw/zinc/95/72/04/452957204.db2.gz PJMRXAQGJOMRKW-FQEVSTJZSA-N -2 0 336.343 3.249 40 0 EGABRL Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1 ZINC000007360364 453064835 /nfs/dbraw/zinc/06/48/35/453064835.db2.gz ZKJQQPHIYRLEGY-UHFFFAOYSA-N -2 0 339.800 3.456 40 0 EGABRL C[C@]12CC[C@H]3[C@H](CC[C@@H](CC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@@H]1CCC2=O ZINC000003849665 210080062 /nfs/dbraw/zinc/08/00/62/210080062.db2.gz CEUQHWSIXGFNGI-ITCYSHIQSA-N -2 0 336.428 3.364 40 0 EGABRL Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000072636481 216285540 /nfs/dbraw/zinc/28/55/40/216285540.db2.gz FOIHXAQXHPDFRB-UHFFFAOYSA-N -2 0 343.763 3.287 40 0 EGABRL COc1ccc(C(=C(CC(=O)[O-])C(=O)[O-])c2ccc(OC)cc2)cc1 ZINC000001704028 452674281 /nfs/dbraw/zinc/67/42/81/452674281.db2.gz BZWJGTNNWTUEAP-UHFFFAOYSA-N -2 0 342.347 3.065 40 0 EGABRL Cc1nnc(SC(=Cc2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])[nH]1 ZINC000008272191 453183446 /nfs/dbraw/zinc/18/34/46/453183446.db2.gz BUIAFNGENWDZAB-OQFOIZHKSA-N -2 0 346.195 3.343 40 0 EGABRL Cc1cc(C)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c(C)c1 ZINC000007230455 453046349 /nfs/dbraw/zinc/04/63/49/453046349.db2.gz AOTHWSFGCJOTMK-UHFFFAOYSA-N -2 0 337.372 3.250 40 0 EGABRL COc1cccc([C@H](c2ccccc2)C(CC(=O)[O-])CC(=O)[O-])c1 ZINC000001632908 295326640 /nfs/dbraw/zinc/32/66/40/295326640.db2.gz BFPJTAHLBBBGQV-IBGZPJMESA-N -2 0 328.364 3.393 40 0 EGABRL Cc1csc(S(=O)(=O)[N-]c2ccc(C[C@H](C)C(=O)[O-])cc2)c1 ZINC000451034069 310156959 /nfs/dbraw/zinc/15/69/59/310156959.db2.gz CBJBUDXZRNZNFW-NSHDSACASA-N -2 0 339.438 3.121 40 0 EGABRL O=C([O-])C(CCOc1ccccc1)(CCc1ccccc1)C(=O)[O-] ZINC000001734085 452676840 /nfs/dbraw/zinc/67/68/40/452676840.db2.gz SDFOZDONFWXCLD-UHFFFAOYSA-N -2 0 328.364 3.244 40 0 EGABRL COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1C(=O)[O-] ZINC000226856895 242117430 /nfs/dbraw/zinc/11/74/30/242117430.db2.gz XJTJPQWXWOMNIH-UHFFFAOYSA-N -2 0 349.408 3.119 40 0 EGABRL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc2cccnc21 ZINC000007709502 453105518 /nfs/dbraw/zinc/10/55/18/453105518.db2.gz QXYOQGZNMYJPNQ-UHFFFAOYSA-N -2 0 342.376 3.042 40 0 EGABRL CCCCc1ncc(/C=C/C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000013831927 453490191 /nfs/dbraw/zinc/49/01/91/453490191.db2.gz YOKNWHLCGXMWJI-MDZDMXLPSA-N -2 0 328.368 3.070 40 0 in-vitro EGABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1Cl ZINC000098077585 219079169 /nfs/dbraw/zinc/07/91/69/219079169.db2.gz RXKJWVILWDSZII-UHFFFAOYSA-N -2 0 343.763 3.287 40 0 EGABRL O=C([O-])CCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)[O-] ZINC000004783632 210277640 /nfs/dbraw/zinc/27/76/40/210277640.db2.gz NQBSWIGTUPEPIH-HOTGVXAUSA-N -2 0 346.464 3.339 40 0 EGABRL Cc1ccc(S(=O)(=O)[N-]c2ccc(C[C@H](C)C(=O)[O-])cc2)s1 ZINC000350740868 141264522 /nfs/dbraw/zinc/26/45/22/141264522.db2.gz IVXWVPIIZDXMAD-JTQLQIEISA-N -2 0 339.438 3.121 40 0 EGABRL O=C([O-])c1ccc(C(=O)Nc2cccc3ccccc32)c(C(=O)[O-])c1 ZINC000000380881 452575699 /nfs/dbraw/zinc/57/56/99/452575699.db2.gz MXKJSOMQCBHQQL-UHFFFAOYSA-N -2 0 335.315 3.489 40 0 in-vitro EGABRL COc1ccc(-c2nc3ccccc3c(C(=O)[O-])c2CC(=O)[O-])cc1 ZINC000006182074 257702066 /nfs/dbraw/zinc/70/20/66/257702066.db2.gz SJNJHQZYAVUMHF-UHFFFAOYSA-N -2 0 337.331 3.236 40 0 EGABRL Cc1ccsc1S(=O)(=O)[N-]c1ccc(C[C@H](C)C(=O)[O-])cc1 ZINC000350730572 141263652 /nfs/dbraw/zinc/26/36/52/141263652.db2.gz ULQYCORFVIEHIL-NSHDSACASA-N -2 0 339.438 3.121 40 0 EGABRL O=C([O-])C[C@](O)(c1ccccc1C(=O)[O-])c1cccc2ccccc21 ZINC000001618238 452671450 /nfs/dbraw/zinc/67/14/50/452671450.db2.gz PJMRXAQGJOMRKW-HXUWFJFHSA-N -2 0 336.343 3.249 40 0 EGABRL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c1 ZINC000078353988 217043455 /nfs/dbraw/zinc/04/34/55/217043455.db2.gz PAEVWEZCFIPEHU-UHFFFAOYSA-N -2 0 347.726 3.117 40 0 EGABRL O=C([O-])CC(C(=O)[O-])(c1c[nH]c2ccccc21)c1c[nH]c2ccccc21 ZINC000001708982 452674974 /nfs/dbraw/zinc/67/49/74/452674974.db2.gz GARHBBZPCJKHOM-UHFFFAOYSA-N -2 0 348.358 3.495 40 0 EGABRL Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000078353994 217042575 /nfs/dbraw/zinc/04/25/75/217042575.db2.gz UNGTXAHMLKMQIJ-UHFFFAOYSA-N -2 0 343.763 3.287 40 0 EGABRL COc1ccc2c(c1)[C@](C)(c1ccccc1)CC(C(=O)[O-])(C(=O)[O-])C2 ZINC000001615618 295276743 /nfs/dbraw/zinc/27/67/43/295276743.db2.gz RPXCLUYQUIOGQP-IBGZPJMESA-N -2 0 340.375 3.103 40 0 EGABRL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2cccc3ccccc32)c1 ZINC000007230461 453046216 /nfs/dbraw/zinc/04/62/16/453046216.db2.gz GKJSPCSNQZYGBT-UHFFFAOYSA-N -2 0 345.351 3.478 40 0 EGABRL N=C1SC(=Cc2ccc(C(=O)[O-])cc2)C([O-])=C1c1nccs1 ZINC000136337232 454736845 /nfs/dbraw/zinc/73/68/45/454736845.db2.gz LZSNLZBGGKYETD-AAZDMDIYSA-N -2 0 330.390 3.259 40 0 EGABRL CCc1cccc(C)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000078353984 217042882 /nfs/dbraw/zinc/04/28/82/217042882.db2.gz GXAXEYACNLSJOC-UHFFFAOYSA-N -2 0 337.372 3.196 40 0 EGABRL COc1ccc2c(c1)[C@@](C)(c1ccccc1)CC(C(=O)[O-])(C(=O)[O-])C2 ZINC000004934622 295272929 /nfs/dbraw/zinc/27/29/29/295272929.db2.gz RPXCLUYQUIOGQP-LJQANCHMSA-N -2 0 340.375 3.103 40 0 EGABRL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-c2ccc[nH]2)cc1 ZINC000341941922 457016395 /nfs/dbraw/zinc/01/63/95/457016395.db2.gz IKVULNZWJWUCBC-UHFFFAOYSA-N -2 0 346.364 3.082 40 0 EGABRL O=C([O-])C(C(=O)[O-])[C@@H](c1ccccc1)c1ccccc1Br ZINC000001602013 452669980 /nfs/dbraw/zinc/66/99/80/452669980.db2.gz SXJNUDWMNPLMTF-ZDUSSCGKSA-N -2 0 349.180 3.366 40 0 EGABRL O=C([O-])CCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(=O)[O-] ZINC000004783630 210276442 /nfs/dbraw/zinc/27/64/42/210276442.db2.gz NQBSWIGTUPEPIH-IYBDPMFKSA-N -2 0 346.464 3.339 40 0 EGABRL C[C@]12CC[C@@H]3[C@H](CC[C@H](CC(=O)[O-])[C@@]3(C)CC(=O)[O-])[C@@H]1CCC2=O ZINC000005104380 257911400 /nfs/dbraw/zinc/91/14/00/257911400.db2.gz CEUQHWSIXGFNGI-LFYWUJSCSA-N -2 0 336.428 3.364 40 0 EGABRL C[C@@]12CC[C@@H]3[C@H](CC[C@H](CC(=O)[O-])[C@@]3(C)CC(=O)[O-])[C@@H]1CCC2=O ZINC000005104379 452838064 /nfs/dbraw/zinc/83/80/64/452838064.db2.gz CEUQHWSIXGFNGI-QQESYJFKSA-N -2 0 336.428 3.364 40 0 EGABRL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000072636484 202365238 /nfs/dbraw/zinc/36/52/38/202365238.db2.gz FMIWAGMLZZPSNX-UHFFFAOYSA-N -2 0 343.763 3.287 40 0 EGABRL Cc1cc(S(=O)(=O)[N-]c2ccc(F)c(C(=O)[O-])c2)sc1Cl ZINC000188446783 153016451 /nfs/dbraw/zinc/01/64/51/153016451.db2.gz DJYFFNXTHJXFSQ-UHFFFAOYSA-N -2 0 349.792 3.348 40 0 EGABRL COc1ccc2ccc3c(c2c1)CC[C@](C)(C(=O)[O-])[C@@H]3CC(=O)[O-] ZINC000001682683 295279087 /nfs/dbraw/zinc/27/90/87/295279087.db2.gz WZIUXMJKMACZBB-APWZRJJASA-N -2 0 328.364 3.444 40 0 EGABRL Cc1cccc2sc([N-]S(=O)(=O)c3ccc(C(=O)[O-])cc3)nc21 ZINC000004914023 452826622 /nfs/dbraw/zinc/82/66/22/452826622.db2.gz XPYUZSRAVNVOCM-UHFFFAOYSA-N -2 0 348.405 3.104 40 0 EGABRL COc1cc2c(c3c1CCCC3)CC[C@@](C)(C(=O)[O-])[C@H]2CC(=O)[O-] ZINC000004721426 295031738 /nfs/dbraw/zinc/03/17/38/295031738.db2.gz GFORJKNNPIYVSZ-HNAYVOBHSA-N -2 0 332.396 3.169 40 0 EGABRL O=C([O-])c1ccc(-c2ccccc2[N-]S(=O)(=O)c2ccccc2)o1 ZINC000226353532 205132197 /nfs/dbraw/zinc/13/21/97/205132197.db2.gz DHYDYBIVRZMBGI-UHFFFAOYSA-N -2 0 343.360 3.446 40 0 EGABRL O=C([O-])CCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)[O-] ZINC000004783631 201057078 /nfs/dbraw/zinc/05/70/78/201057078.db2.gz NQBSWIGTUPEPIH-HZPDHXFCSA-N -2 0 346.464 3.339 40 0 EGABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C ZINC000005134920 452838524 /nfs/dbraw/zinc/83/85/24/452838524.db2.gz MRKXTBLMIAYDSP-UHFFFAOYSA-N -2 0 349.408 3.119 40 0 EGABRL C[C@]12CC[C@@H]3[C@H](CC[C@@H](CC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@H]1CCC2=O ZINC000103217028 454543942 /nfs/dbraw/zinc/54/39/42/454543942.db2.gz CEUQHWSIXGFNGI-QRXHXHDFSA-N -2 0 336.428 3.364 40 0 EGABRL O=C([O-])c1cc(-c2ccc(C=C3NC(=O)[N-]C3=O)o2)ccc1Cl ZINC000055129282 453964991 /nfs/dbraw/zinc/96/49/91/453964991.db2.gz OABSOMWORYWDBO-IZZDOVSWSA-N -2 0 332.699 3.319 40 0 EGABRL C[C@]12CC[C@H]3[C@@H](CC[C@@H](CC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@@H]1CCC2=O ZINC000003849669 210080669 /nfs/dbraw/zinc/08/06/69/210080669.db2.gz CEUQHWSIXGFNGI-GHJQBBOJSA-N -2 0 336.428 3.364 40 0 EGABRL COc1cc2c(c3c1CCCC3)CC[C@](C)(C(=O)[O-])[C@@H]2CC(=O)[O-] ZINC000004721429 295031622 /nfs/dbraw/zinc/03/16/22/295031622.db2.gz GFORJKNNPIYVSZ-BEFAXECRSA-N -2 0 332.396 3.169 40 0 EGABRL CC(=O)c1cc(Cc2cc(C(C)=O)c(O)c(C)c2O)c([O-])c(C)c1O ZINC000003843495 210078756 /nfs/dbraw/zinc/07/87/56/210078756.db2.gz DKSDWTMOXHMVPP-UHFFFAOYSA-N -2 0 344.363 3.122 40 0 EGABRL COc1ccc2ccc3c(c2c1)CC[C@](C)(C(=O)[O-])[C@H]3CC(=O)[O-] ZINC000001682685 295279202 /nfs/dbraw/zinc/27/92/02/295279202.db2.gz WZIUXMJKMACZBB-LPHOPBHVSA-N -2 0 328.364 3.444 40 0 EGABRL COc1cc2c(c3c1CCCC3)CC[C@@](C)(C(=O)[O-])[C@@H]2CC(=O)[O-] ZINC000001682689 295031481 /nfs/dbraw/zinc/03/14/81/295031481.db2.gz GFORJKNNPIYVSZ-DNVCBOLYSA-N -2 0 332.396 3.169 40 0 EGABRL CCCOc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccs1 ZINC000169875201 143994464 /nfs/dbraw/zinc/99/44/64/143994464.db2.gz 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