smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc([O-])c(CNCc2ccccc2)c1 ZINC000001644060 371692457 /nfs/dbraw/zinc/69/24/57/371692457.db2.gz JHEKRAVDVLZZNI-UHFFFAOYSA-N -1 3 258.277 2.590 40 10 CFCBHM C[N@H+](Cc1ccccc1)Cc1cc(C(=O)[O-])ccc1[O-] ZINC000096530270 393839455 /nfs/dbraw/zinc/83/94/55/393839455.db2.gz CVTARWRNXAQNBO-UHFFFAOYSA-N -1 3 271.316 2.722 40 10 CFCBHM C[N@@H+](Cc1ccccc1)Cc1cc(C(=O)[O-])ccc1[O-] ZINC000096530270 393839462 /nfs/dbraw/zinc/83/94/62/393839462.db2.gz CVTARWRNXAQNBO-UHFFFAOYSA-N -1 3 271.316 2.722 40 10 CFCBHM O=C(Cc1ccc(Cl)cc1)c1ccc([O-])c(O)c1O ZINC000005569646 170114546 /nfs/dbraw/zinc/11/45/46/170114546.db2.gz VHNHVUUGDDIUFW-UHFFFAOYSA-N -1 3 278.691 2.882 40 10 CFCBHM CC1=C(C)C[C@H]2C(=O)c3c(O)ccc([O-])c3C(=O)[C@@H]2C1 ZINC000104154049 276177400 /nfs/dbraw/zinc/17/74/00/276177400.db2.gz BGLKSSVALIQOIC-NXEZZACHSA-N -1 3 272.300 2.839 40 10 CFCBHM Nc1c2ccccc2c([O-])c2c1C(=O)c1ccccc1C2=O ZINC000004522757 283654427 /nfs/dbraw/zinc/65/44/27/283654427.db2.gz CAYVMVBUPLSWPN-UHFFFAOYSA-N -1 3 289.290 2.903 40 10 CFCBHM CCCN(CCC)N=Nc1c(C)n[n-]c1C(=O)OC ZINC000018189272 372144002 /nfs/dbraw/zinc/14/40/02/372144002.db2.gz WAZQYJPTLFCVMM-FOCLMDBBSA-N -1 3 267.333 2.625 40 10 CFCBHM CCCN(CCC)N=Nc1c(C)[n-]nc1C(=O)OC ZINC000018189272 372144010 /nfs/dbraw/zinc/14/40/10/372144010.db2.gz WAZQYJPTLFCVMM-FOCLMDBBSA-N -1 3 267.333 2.625 40 10 CFCBHM Cc1cc([O-])c([C@H](NN)c2ccccc2)cc1Cl ZINC000199534434 525325144 /nfs/dbraw/zinc/32/51/44/525325144.db2.gz GCRCJXCOKKOYPD-CQSZACIVSA-N -1 3 262.740 2.907 40 10 CFCBHM CCC[C@H](C(=O)c1ccc([O-])c(O)c1)N1CCCC1 ZINC000013682135 372041325 /nfs/dbraw/zinc/04/13/25/372041325.db2.gz KKTUFJIEHNEGDF-GFCCVEGCSA-N -1 3 263.337 2.545 40 10 in-vitro CFCBHM CC(C)(C)OC(=O)NCc1ccc2cccnc2c1[O-] ZINC000409443742 348603031 /nfs/dbraw/zinc/60/30/31/348603031.db2.gz SUFQABCQRRWZRG-UHFFFAOYSA-N -1 3 274.320 2.965 40 10 CFCBHM O=C1C[C@H](c2ccccc2)Oc2cc([O-])c(O)c(O)c21 ZINC000014806959 284846847 /nfs/dbraw/zinc/84/68/47/284846847.db2.gz GPDJGLOROGNHJD-LLVKDONJSA-N -1 3 272.256 2.510 40 10 in-vitro CFCBHM NN[C@H](c1ccc(Cl)cc1)c1cc(F)ccc1[O-] ZINC000199534144 527269976 /nfs/dbraw/zinc/26/99/76/527269976.db2.gz LFVXNHKWGPVQJW-CYBMUJFWSA-N -1 3 266.703 2.737 40 10 CFCBHM C[C@H](Cc1ccccc1)NCC(=O)c1ccc([O-])c(O)c1 ZINC000006494144 170206456 /nfs/dbraw/zinc/20/64/56/170206456.db2.gz XCVZMAGJKSOXDE-GFCCVEGCSA-N -1 3 285.343 2.501 40 10 CFCBHM C[C@H](CCc1ccccc1)NCC(=O)c1ccc([O-])c(O)c1 ZINC000006491754 170205971 /nfs/dbraw/zinc/20/59/71/170205971.db2.gz GEJJIDMFPAQQOR-CYBMUJFWSA-N -1 3 299.370 2.891 40 10 CFCBHM CCC[C@@H](C(=O)c1ccc([O-])c(O)c1)N1CCCC1 ZINC000013682138 372041944 /nfs/dbraw/zinc/04/19/44/372041944.db2.gz KKTUFJIEHNEGDF-LBPRGKRZSA-N -1 3 263.337 2.545 40 10 in-vitro CFCBHM [O-]c1cc2ccnc(Cc3ccc(O)c(O)c3)c2cc1O ZINC000022910125 372248448 /nfs/dbraw/zinc/24/84/48/372248448.db2.gz MXQKCNCLQIHHJA-UHFFFAOYSA-N -1 3 283.283 2.648 40 10 in-man CFCBHM Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000000383573 371600771 /nfs/dbraw/zinc/60/07/71/371600771.db2.gz MFXQIOMFXXIRQI-UHFFFAOYSA-N -1 3 263.318 2.501 40 10 CFCBHM Cc1cc2c(c(C)c1[O-])C(=O)c1ccccc1C2=O ZINC000225769848 280671692 /nfs/dbraw/zinc/67/16/92/280671692.db2.gz WVGIWASPAIGKMZ-UHFFFAOYSA-N -1 3 252.269 2.784 40 10 CFCBHM CC(C)Cn1ccc(CNCc2ccccc2[O-])n1 ZINC000256055085 190005278 /nfs/dbraw/zinc/00/52/78/190005278.db2.gz ZBYGHJCRANJKML-UHFFFAOYSA-N -1 3 259.353 2.535 40 10 CFCBHM Cc1cc([O-])c([C@@H](NN)c2ccccc2)cc1Cl ZINC000199534447 525326140 /nfs/dbraw/zinc/32/61/40/525326140.db2.gz GCRCJXCOKKOYPD-AWEZNQCLSA-N -1 3 262.740 2.907 40 10 CFCBHM O=C(CNCCCc1ccccc1)c1ccc([O-])c(O)c1 ZINC000040791371 372791535 /nfs/dbraw/zinc/79/15/35/372791535.db2.gz CMUGHTFXRUONSU-UHFFFAOYSA-N -1 3 285.343 2.503 40 10 CFCBHM NN[C@@H](c1ccc(Cl)cc1)c1cc(F)ccc1[O-] ZINC000199534131 527270564 /nfs/dbraw/zinc/27/05/64/527270564.db2.gz LFVXNHKWGPVQJW-ZDUSSCGKSA-N -1 3 266.703 2.737 40 10 CFCBHM O=c1cc(N=Nc2ccc(Cl)cc2)[nH]c(=O)[n-]1 ZINC000017970262 285216742 /nfs/dbraw/zinc/21/67/42/285216742.db2.gz VTVWKVYGAZNCRN-CCEZHUSRSA-N -1 3 250.645 2.544 40 10 CFCBHM CC1=C(C)C[C@@H]2C(=O)c3c(O)ccc([O-])c3C(=O)[C@H]2C1 ZINC000017005645 276177302 /nfs/dbraw/zinc/17/73/02/276177302.db2.gz BGLKSSVALIQOIC-UWVGGRQHSA-N -1 3 272.300 2.839 40 10 CFCBHM [O-]c1ccccc1CNCc1nc2ccccc2[nH]1 ZINC000001857738 371708818 /nfs/dbraw/zinc/70/88/18/371708818.db2.gz GRUCHYFPKIRVKI-UHFFFAOYSA-N -1 3 253.305 2.558 40 10 CFCBHM O=C1C[C@H](c2ccccc2)Oc2c(O)c([O-])ccc21 ZINC000002573892 371737475 /nfs/dbraw/zinc/73/74/75/371737475.db2.gz OXEDXEXEXGPMOG-CYBMUJFWSA-N -1 3 256.257 2.804 40 10 in-vitro CFCBHM O=C1C[C@@H](c2ccccc2)Oc2cc([O-])c(O)c(O)c21 ZINC000014806962 372074514 /nfs/dbraw/zinc/07/45/14/372074514.db2.gz GPDJGLOROGNHJD-NSHDSACASA-N -1 3 272.256 2.510 40 10 in-vitro CFCBHM C[Si](C)(C)c1ccc2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000195752736 570381192 /nfs/dbraw/zinc/38/11/92/570381192.db2.gz DXODXFNQPWUAKY-UHFFFAOYSA-N -1 3 296.398 2.713 40 10 CFCBHM O=C1c2nc(-c3ccccc3)n([O-])c2C(=O)c2ccccc21 ZINC000078549971 285027517 /nfs/dbraw/zinc/02/75/17/285027517.db2.gz LMJGHWYKBJEAQE-UHFFFAOYSA-N -1 3 290.278 2.563 40 10 CFCBHM CC1=C(C)C[C@@H]2C(=O)c3c(O)ccc([O-])c3C(=O)[C@@H]2C1 ZINC000104154053 393859404 /nfs/dbraw/zinc/85/94/04/393859404.db2.gz BGLKSSVALIQOIC-AOOOYVTPSA-N -1 3 272.300 2.839 40 10 CFCBHM CC1=C(C)C[C@@H]2C(=O)c3c([O-])ccc(O)c3C(=O)[C@@H]2C1 ZINC000104154053 393859407 /nfs/dbraw/zinc/85/94/07/393859407.db2.gz BGLKSSVALIQOIC-AOOOYVTPSA-N -1 3 272.300 2.839 40 10 CFCBHM O=C1c2ccccc2-c2[n-]c3ccccc3c(=O)c2C1=O ZINC000255189843 284780190 /nfs/dbraw/zinc/78/01/90/284780190.db2.gz SMLXPCBXZXZAPS-UHFFFAOYSA-N -1 3 275.263 2.986 40 10 CFCBHM O=C([O-])c1cn(-c2c3ccccc3nc3ccccc32)nn1 ZINC000218797758 304273671 /nfs/dbraw/zinc/27/36/71/304273671.db2.gz QWGFPKHXXRTHPI-UHFFFAOYSA-N -1 3 290.282 2.667 40 10 CFCBHM Cc1cc([N-]S(=O)(=O)c2ccccc2)ccc1O ZINC000000268508 371572994 /nfs/dbraw/zinc/57/29/94/371572994.db2.gz ZPBPRHWPAQKPHA-UHFFFAOYSA-N -1 3 263.318 2.501 40 10 CFCBHM NN[C@@H](c1ccccc1)c1cc(Br)ccc1[O-] ZINC000199534404 527270035 /nfs/dbraw/zinc/27/00/35/527270035.db2.gz VDTKWEYBSQSJPK-ZDUSSCGKSA-N -1 3 293.164 2.707 40 10 CFCBHM COc1ccc(C2=NN[C@H](c3ccccc3[O-])C2)cc1 ZINC000000568217 371640545 /nfs/dbraw/zinc/64/05/45/371640545.db2.gz BSDMXYPLVTZYAU-HNNXBMFYSA-N -1 3 268.316 2.840 40 10 CFCBHM Nc1ccc(CSc2nnc(C(F)(F)F)[n-]2)cc1 ZINC000078406769 177339130 /nfs/dbraw/zinc/33/91/30/177339130.db2.gz RBLHKLDXMPUUNT-UHFFFAOYSA-N -1 3 274.271 2.698 40 10 CFCBHM Nc1ccc(CSc2nc(C(F)(F)F)n[n-]2)cc1 ZINC000078406769 177339131 /nfs/dbraw/zinc/33/91/31/177339131.db2.gz RBLHKLDXMPUUNT-UHFFFAOYSA-N -1 3 274.271 2.698 40 10 CFCBHM Nc1ccc(CSc2n[n-]c(C(F)(F)F)n2)cc1 ZINC000078406769 177339132 /nfs/dbraw/zinc/33/91/32/177339132.db2.gz RBLHKLDXMPUUNT-UHFFFAOYSA-N -1 3 274.271 2.698 40 10 CFCBHM NN[C@H](c1ccccc1)c1cc(Br)ccc1[O-] ZINC000199534418 527270703 /nfs/dbraw/zinc/27/07/03/527270703.db2.gz VDTKWEYBSQSJPK-CYBMUJFWSA-N -1 3 293.164 2.707 40 10 CFCBHM CCCN(CCC)N=Nc1c(C)n[n-]c1C(=O)OC ZINC000104106127 375766647 /nfs/dbraw/zinc/76/66/47/375766647.db2.gz WAZQYJPTLFCVMM-NXVVXOECSA-N -1 3 267.333 2.625 40 10 CFCBHM CCCN(CCC)N=Nc1c(C)[n-]nc1C(=O)OC ZINC000104106127 375766657 /nfs/dbraw/zinc/76/66/57/375766657.db2.gz WAZQYJPTLFCVMM-NXVVXOECSA-N -1 3 267.333 2.625 40 10 CFCBHM [O-]c1ccccc1[C@@H]1NN=C(c2ccccc2O)S1 ZINC000408723199 260029209 /nfs/dbraw/zinc/02/92/09/260029209.db2.gz PGLBAXNNYIZILZ-CYBMUJFWSA-N -1 3 272.329 2.795 40 10 CFCBHM O=C1C[C@@H](c2ccccc2)Oc2c(O)c([O-])ccc21 ZINC000013322115 284836364 /nfs/dbraw/zinc/83/63/64/284836364.db2.gz OXEDXEXEXGPMOG-ZDUSSCGKSA-N -1 3 256.257 2.804 40 10 in-vitro CFCBHM C[C@@H](Cc1ccccc1)NCC(=O)c1ccc([O-])c(O)c1 ZINC000001673161 371694946 /nfs/dbraw/zinc/69/49/46/371694946.db2.gz XCVZMAGJKSOXDE-LBPRGKRZSA-N -1 3 285.343 2.501 40 10 CFCBHM O=C(NCc1c([O-])ccc2ccccc21)c1cccnc1 ZINC000039379108 372777231 /nfs/dbraw/zinc/77/72/31/372777231.db2.gz OTJFMLZNPAIGLI-UHFFFAOYSA-N -1 3 278.311 2.870 40 10 CFCBHM [O-]c1ccccc1[C@H]1NN=C(c2ccccc2O)S1 ZINC000408723200 260028907 /nfs/dbraw/zinc/02/89/07/260028907.db2.gz PGLBAXNNYIZILZ-ZDUSSCGKSA-N -1 3 272.329 2.795 40 10 CFCBHM O=C1N=C(N2CCCCC2)S/C1=C/c1ccccc1[O-] ZINC000000039153 371513933 /nfs/dbraw/zinc/51/39/33/371513933.db2.gz KTPHYICBZVGNPX-JLHYYAGUSA-N -1 3 288.372 2.848 40 10 CFCBHM COc1ccc(C2=NN[C@@H](c3ccccc3[O-])C2)cc1 ZINC000000568216 371640080 /nfs/dbraw/zinc/64/00/80/371640080.db2.gz BSDMXYPLVTZYAU-OAHLLOKOSA-N -1 3 268.316 2.840 40 10 CFCBHM C[C@@H](CCc1ccccc1)NCC(=O)c1ccc([O-])c(O)c1 ZINC000001621632 371688077 /nfs/dbraw/zinc/68/80/77/371688077.db2.gz GEJJIDMFPAQQOR-ZDUSSCGKSA-N -1 3 299.370 2.891 40 10 CFCBHM CN1C(=O)/C(=C/c2cc(Cl)ccc2[O-])SC1=S ZINC000002566804 371738198 /nfs/dbraw/zinc/73/81/98/371738198.db2.gz CPYVAMPSFBXPQA-UITAMQMPSA-N -1 3 285.777 2.877 40 10 CFCBHM CSc1ccc([O-])c2c1C(=O)c1ccccc1C2=O ZINC000015080131 393479431 /nfs/dbraw/zinc/47/94/31/393479431.db2.gz QJXCQKVGEOMXNP-UHFFFAOYSA-N -1 3 270.309 2.890 40 10 CFCBHM