smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCNC(=O)C[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000029938733 202192387 /nfs/dbraw/zinc/19/23/87/202192387.db2.gz GJJPWZKQXTUFES-UHFFFAOYSA-N -1 1 335.769 1.053 50 5 EDBAMM O=C1[C@H]2C(c3cccc([N+](=O)[O-])c3)=NOC2=C([O-])N1c1ccccc1 ZINC000103561063 441183510 /nfs/dbraw/zinc/18/35/10/441183510.db2.gz POUUGZABYYMHEO-DZGCQCFKSA-N -1 1 337.291 1.887 50 5 EDBAMM Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000024634904 202118552 /nfs/dbraw/zinc/11/85/52/202118552.db2.gz DJFLCFMTYUEKSU-UHFFFAOYSA-N -1 1 326.334 1.452 50 5 EDBAMM Cc1nc(C[C@H]2CCCN(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C2)no1 ZINC000193546839 240206803 /nfs/dbraw/zinc/20/68/03/240206803.db2.gz JCNIHHNALBHZDR-SNVBAGLBSA-N -1 1 347.331 1.482 50 5 EDBAMM COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nccc(=O)[n-]1 ZINC000013597865 441161970 /nfs/dbraw/zinc/16/19/70/441161970.db2.gz BINOPUZLACGHEG-UHFFFAOYSA-N -1 1 336.329 1.418 50 5 EDBAMM C[C@H](Cn1cncn1)[N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-] ZINC000096404920 442115100 /nfs/dbraw/zinc/11/51/00/442115100.db2.gz WSJKFWCVEAGOHV-MRVPVSSYSA-N -1 1 345.768 1.207 50 5 EDBAMM Cc1[nH]nc(C(=O)[N-]c2n[nH]c(-c3c(F)cccc3F)n2)c1[N+](=O)[O-] ZINC000096449585 442135230 /nfs/dbraw/zinc/13/52/30/442135230.db2.gz UITCEODZPGZGIO-UHFFFAOYSA-N -1 1 349.257 1.942 50 5 EDBAMM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1ccc(S(C)(=O)=O)o1 ZINC000072281578 203190731 /nfs/dbraw/zinc/19/07/31/203190731.db2.gz LODCMALXORPAKX-UHFFFAOYSA-N -1 1 340.313 1.852 50 5 EDBAMM Cc1cnc([N+](=O)[O-])n1CCOC(=O)[N-]C(=O)c1cccc(F)c1 ZINC000001422269 440843710 /nfs/dbraw/zinc/84/37/10/440843710.db2.gz BQCOLNACZKFBNI-UHFFFAOYSA-N -1 1 336.279 1.805 50 5 EDBAMM CS(=O)(=O)c1ccc(C([O-])=C2C(=O)CCCC2=O)c([N+](=O)[O-])c1 ZINC000100004047 219088014 /nfs/dbraw/zinc/08/80/14/219088014.db2.gz KPUREKXXPHOJQT-UHFFFAOYSA-N -1 1 339.325 1.119 50 5 in-vitro EDBAMM C[C@H](Cn1cncn1)[N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000066579518 215056095 /nfs/dbraw/zinc/05/60/95/215056095.db2.gz UEYKUFXLSPNELG-MRVPVSSYSA-N -1 1 345.768 1.207 50 5 EDBAMM Cc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C(N)=O ZINC000000458671 440822989 /nfs/dbraw/zinc/82/29/89/440822989.db2.gz LHUQRYYQVIHZCF-UHFFFAOYSA-N -1 1 335.341 1.803 50 5 EDBAMM COCC[N-]S(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1Cl ZINC000144916740 441885778 /nfs/dbraw/zinc/88/57/78/441885778.db2.gz NSGFRWHHDJBMBL-UHFFFAOYSA-N -1 1 329.161 1.826 50 5 EDBAMM Cc1nc(C[C@@H]2CCCN(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)C2)no1 ZINC000193546822 240208743 /nfs/dbraw/zinc/20/87/43/240208743.db2.gz JCNIHHNALBHZDR-JTQLQIEISA-N -1 1 347.331 1.482 50 5 EDBAMM O=C1[N-]C(=S)NC(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]12 ZINC000018114034 296359520 /nfs/dbraw/zinc/35/95/20/296359520.db2.gz XLKHPKJCXDAOEW-NSHDSACASA-N -1 1 346.368 1.477 50 5 EDBAMM O=C1[N-]C(=S)NC(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]12 ZINC000018114034 296359521 /nfs/dbraw/zinc/35/95/21/296359521.db2.gz XLKHPKJCXDAOEW-NSHDSACASA-N -1 1 346.368 1.477 50 5 EDBAMM O=C1[C@H]2C(c3cccnc3)=NOC2=C([O-])N1c1cccc([N+](=O)[O-])c1 ZINC000104072398 219344573 /nfs/dbraw/zinc/34/45/73/219344573.db2.gz NWCFZYPDLOEEQX-GXTWGEPZSA-N -1 1 338.279 1.282 50 5 EDBAMM O=[N+]([O-])c1ccc(=NNS(=O)(=O)c2ccc(Cl)cc2)[n-]c1 ZINC000020031435 212095200 /nfs/dbraw/zinc/09/52/00/212095200.db2.gz QSBKCRUSRBAORV-UHFFFAOYSA-N -1 1 328.737 1.949 50 5 EDBAMM COC[C@]1(C(=O)[O-])CCN(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)C1 ZINC000262918168 139312716 /nfs/dbraw/zinc/31/27/16/139312716.db2.gz FYXONGBJXQUWBL-HNNXBMFYSA-N -1 1 348.315 1.034 50 5 EDBAMM CCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)[N-]C(=S)NC2=O)[C@H]1C ZINC000017057538 441235110 /nfs/dbraw/zinc/23/51/10/441235110.db2.gz VWXCYBGSTRAXHZ-MRVPVSSYSA-N -1 1 348.384 1.723 50 5 EDBAMM CCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)[N-]C(=S)NC2=O)[C@H]1C ZINC000017057538 441235115 /nfs/dbraw/zinc/23/51/15/441235115.db2.gz VWXCYBGSTRAXHZ-MRVPVSSYSA-N -1 1 348.384 1.723 50 5 EDBAMM Cc1cnc(C[N-]S(=O)(=O)c2c(C)c(C)ccc2[N+](=O)[O-])o1 ZINC000089626631 441565357 /nfs/dbraw/zinc/56/53/57/441565357.db2.gz IYRGODHXFZEPBE-UHFFFAOYSA-N -1 1 325.346 1.987 50 5 EDBAMM O=C([O-])c1cc2[nH]nc(I)c2c([N+](=O)[O-])c1 ZINC000014983798 304229839 /nfs/dbraw/zinc/22/98/39/304229839.db2.gz WKDVSUTUYUODKD-UHFFFAOYSA-N -1 1 333.041 1.774 50 5 EDBAMM Cc1ocnc1C[N-]S(=O)(=O)c1cc(F)c(C)c([N+](=O)[O-])c1 ZINC000097097113 442167112 /nfs/dbraw/zinc/16/71/12/442167112.db2.gz HXWGTOPMGYBRJD-UHFFFAOYSA-N -1 1 329.309 1.817 50 5 EDBAMM Cn1c([O-])c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S ZINC000101495141 441156294 /nfs/dbraw/zinc/15/62/94/441156294.db2.gz KKGDHPBSYNNGRV-SECBINFHSA-N -1 1 347.356 1.495 50 5 EDBAMM CCOc1ccc(CN(C)C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)cc1 ZINC000016495938 441226722 /nfs/dbraw/zinc/22/67/22/441226722.db2.gz UTNREYWQQVSRLH-UHFFFAOYSA-N -1 1 331.328 1.954 50 5 EDBAMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000082150113 441337987 /nfs/dbraw/zinc/33/79/87/441337987.db2.gz XKHQYTSLQZPZOF-UHFFFAOYSA-N -1 1 337.313 1.982 50 5 EDBAMM Cc1ccccc1OCCN(C)C(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000032788675 441571791 /nfs/dbraw/zinc/57/17/91/441571791.db2.gz VNFDQUYMTRXHPP-UHFFFAOYSA-N -1 1 331.328 1.743 50 5 EDBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(CC(N)=O)cc1 ZINC000013849654 441168176 /nfs/dbraw/zinc/16/81/76/441168176.db2.gz CJBDCKFTSBTQBK-UHFFFAOYSA-N -1 1 349.368 1.732 50 5 EDBAMM O=C1[N-]C(=S)NC(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H]12 ZINC000018209811 280281578 /nfs/dbraw/zinc/28/15/78/280281578.db2.gz XLKHPKJCXDAOEW-LLVKDONJSA-N -1 1 346.368 1.477 50 5 EDBAMM O=C1[N-]C(=S)NC(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H]12 ZINC000018209811 280281580 /nfs/dbraw/zinc/28/15/80/280281580.db2.gz XLKHPKJCXDAOEW-LLVKDONJSA-N -1 1 346.368 1.477 50 5 EDBAMM COC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)c2c(=O)[nH][n-]c2C[C@]1(C)O ZINC000245257731 536544662 /nfs/dbraw/zinc/54/46/62/536544662.db2.gz DSZPTZIVEZYESI-RBOXIYTFSA-N -1 1 347.327 1.252 50 5 EDBAMM O=C1C[C@H](c2cccc([N+](=O)[O-])c2)c2c(=O)nc3[n-]cnn3c2N1 ZINC000004625363 210233165 /nfs/dbraw/zinc/23/31/65/210233165.db2.gz KMBPBQOKEPOJIN-SECBINFHSA-N -1 1 326.272 1.212 50 5 EDBAMM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1ccc2nn[nH]c2c1 ZINC000408513094 447666990 /nfs/dbraw/zinc/66/69/90/447666990.db2.gz XFWCRQKXYBXDET-UHFFFAOYSA-N -1 1 349.328 1.676 50 5 EDBAMM CCC[C@@H]1N(C)c2ccc([N+](=O)[O-])cc2CC12C(=O)[N-]C(=O)NC2=O ZINC000008997201 441101557 /nfs/dbraw/zinc/10/15/57/441101557.db2.gz MSOWQNOGDBCYBW-LBPRGKRZSA-N -1 1 346.343 1.108 50 5 EDBAMM O=C(NCCCn1cnc2ccccc21)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000012744856 201863459 /nfs/dbraw/zinc/86/34/59/201863459.db2.gz NSGRVOBBVYWKBZ-UHFFFAOYSA-N -1 1 341.327 1.453 50 5 EDBAMM COC[C@@]1(C(=O)[O-])CCN(C(=O)c2[nH]nc3ccc([N+](=O)[O-])cc32)C1 ZINC000262918171 139312741 /nfs/dbraw/zinc/31/27/41/139312741.db2.gz FYXONGBJXQUWBL-OAHLLOKOSA-N -1 1 348.315 1.034 50 5 EDBAMM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-]C[C@@H]1CCC[C@@H]1O ZINC000084343863 441394290 /nfs/dbraw/zinc/39/42/90/441394290.db2.gz KWGAKUAYHYFQPV-KWQFWETISA-N -1 1 334.781 1.688 50 5 EDBAMM COc1ccc(OCC(=O)[N-]C(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000005429502 440953616 /nfs/dbraw/zinc/95/36/16/440953616.db2.gz KXVKWXZNUUJRMJ-UHFFFAOYSA-N -1 1 330.296 1.939 50 5 EDBAMM COC(=O)C(C)(C)[N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000069442762 203002526 /nfs/dbraw/zinc/00/25/26/203002526.db2.gz VXAWSFSEZPNBSP-UHFFFAOYSA-N -1 1 336.753 1.478 50 5 EDBAMM CCOC(=O)C(=C([O-])Cn1cnc([N+](=O)[O-])c1)c1nc(C)cs1 ZINC000103095981 204062252 /nfs/dbraw/zinc/06/22/52/204062252.db2.gz LYLBGNORBKSCOE-NSHDSACASA-N -1 1 338.345 1.472 50 5 EDBAMM Cc1ccc(OCCN(C)C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)cc1 ZINC000028813963 202176557 /nfs/dbraw/zinc/17/65/57/202176557.db2.gz ORFLNRHRCVDAFF-UHFFFAOYSA-N -1 1 331.328 1.743 50 5 EDBAMM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-]C[C@H]1CCC[C@@H]1O ZINC000084343864 441394422 /nfs/dbraw/zinc/39/44/22/441394422.db2.gz KWGAKUAYHYFQPV-KCJUWKMLSA-N -1 1 334.781 1.688 50 5 EDBAMM Cn1ncc([N+](=O)[O-])c1C(=O)[N-]c1n[nH]c(Cc2cccc(F)c2)n1 ZINC000096004825 441977893 /nfs/dbraw/zinc/97/78/93/441977893.db2.gz YUKHLFWVTOOXDB-UHFFFAOYSA-N -1 1 345.294 1.429 50 5 EDBAMM COC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)c2c(=O)[nH][n-]c2C[C@@]1(C)O ZINC000020442605 212128959 /nfs/dbraw/zinc/12/89/59/212128959.db2.gz DSZPTZIVEZYESI-DETPVDSQSA-N -1 1 347.327 1.252 50 5 EDBAMM O=C(Cc1ccc([N+](=O)[O-])cc1Br)Nc1nnn[n-]1 ZINC000089773103 441577082 /nfs/dbraw/zinc/57/70/82/441577082.db2.gz GGHIFQYKAGOONC-UHFFFAOYSA-N -1 1 327.098 1.052 50 5 EDBAMM O=C(Cc1ccc([N+](=O)[O-])cc1Br)Nc1nn[n-]n1 ZINC000089773103 441577087 /nfs/dbraw/zinc/57/70/87/441577087.db2.gz GGHIFQYKAGOONC-UHFFFAOYSA-N -1 1 327.098 1.052 50 5 EDBAMM COC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)c2c(=O)[nH][n-]c2C[C@@]1(C)O ZINC000020442613 212129023 /nfs/dbraw/zinc/12/90/23/212129023.db2.gz DSZPTZIVEZYESI-PVXIVEMSSA-N -1 1 347.327 1.252 50 5 EDBAMM CN1C[C@@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=S)N(C)C2=O ZINC000008744515 277207660 /nfs/dbraw/zinc/20/76/60/277207660.db2.gz JCGYWNDWSXEVJI-AWEZNQCLSA-N -1 1 334.357 1.287 50 5 EDBAMM CC(C[N-]c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] ZINC000033354440 441594879 /nfs/dbraw/zinc/59/48/79/441594879.db2.gz HPCSAHLQELCDCV-UHFFFAOYSA-N -1 1 349.643 1.838 50 5 EDBAMM COC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH][n-]c2C[C@]1(C)O ZINC000245257696 443220105 /nfs/dbraw/zinc/22/01/05/443220105.db2.gz DDLDWBKOLYQKJQ-RBOXIYTFSA-N -1 1 347.327 1.252 50 5 EDBAMM COc1ccc(S(=O)(=O)[N-]c2ccc3n[nH]nc3c2)c([N+](=O)[O-])c1 ZINC000408513090 447667082 /nfs/dbraw/zinc/66/70/82/447667082.db2.gz BFRJFUGJFPDIPH-UHFFFAOYSA-N -1 1 349.328 1.676 50 5 EDBAMM COc1ccc(S(=O)(=O)[N-]c2ccc3nn[nH]c3c2)c([N+](=O)[O-])c1 ZINC000408513090 447667086 /nfs/dbraw/zinc/66/70/86/447667086.db2.gz BFRJFUGJFPDIPH-UHFFFAOYSA-N -1 1 349.328 1.676 50 5 EDBAMM COCC[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000038039574 213195698 /nfs/dbraw/zinc/19/56/98/213195698.db2.gz AMPBSMZAWWBSCC-UHFFFAOYSA-N -1 1 339.167 1.282 50 5 EDBAMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2cccc3c2OCO3)s1 ZINC000066001450 215003278 /nfs/dbraw/zinc/00/32/78/215003278.db2.gz OFJCGNCKAAFHBF-UHFFFAOYSA-N -1 1 342.354 1.864 50 5 EDBAMM Nc1cc(=O)[n-]c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])n1 ZINC000015587571 441205942 /nfs/dbraw/zinc/20/59/42/441205942.db2.gz HKOULPFFNYBFTA-UHFFFAOYSA-N -1 1 339.308 1.130 50 5 EDBAMM COC(=O)c1cc(C(=O)N[C@@H](c2nn[n-]n2)C(C)C)cc([N+](=O)[O-])c1 ZINC000069739640 442027199 /nfs/dbraw/zinc/02/71/99/442027199.db2.gz KSGKKADPAKHVLQ-LLVKDONJSA-N -1 1 348.319 1.022 50 5 EDBAMM O=C1[N-]C(=S)NC1=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004123358 440912856 /nfs/dbraw/zinc/91/28/56/440912856.db2.gz CGVSPDWEJQUZLL-DHZHZOJOSA-N -1 1 334.357 1.188 50 5 EDBAMM 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