smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@H](CC(C)C)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002990921 440885904 /nfs/dbraw/zinc/88/59/04/440885904.db2.gz COJXSYLDYLWOKY-SNVBAGLBSA-N -1 3 330.362 1.461 50 5 EDBAHM Cc1c(F)cc(S(=O)(=O)[N-]CCc2nccn2C)cc1[N+](=O)[O-] ZINC000097097269 442167126 /nfs/dbraw/zinc/16/71/26/442167126.db2.gz SKZQGSMGDOLSTF-UHFFFAOYSA-N -1 3 342.352 1.297 50 5 EDBAHM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]Cc1nc(C)cs1 ZINC000043273136 204237753 /nfs/dbraw/zinc/23/77/53/204237753.db2.gz GPYNKEWYCZBXGC-UHFFFAOYSA-N -1 3 343.386 1.847 50 5 EDBAHM Cc1cc([N+](=O)[O-])c([N-][C@H](C)C(=O)N2CCOCC2)c([N+](=O)[O-])c1 ZINC000004054458 440911115 /nfs/dbraw/zinc/91/11/15/440911115.db2.gz FGSLHHIOXDTWTA-SNVBAGLBSA-N -1 3 338.320 1.471 50 5 EDBAHM Cc1nn(CCC(=O)N2NC=C[C@@]2([O-])C(F)(F)F)c(C)c1[N+](=O)[O-] ZINC000006526301 440996374 /nfs/dbraw/zinc/99/63/74/440996374.db2.gz FVVYNLXRYOCWKX-LLVKDONJSA-N -1 3 349.269 1.267 50 5 EDBAHM O=[N+]([O-])c1c[nH]nc1-c1nnc([N-]c2ccc3c(c2)OCCO3)o1 ZINC000012375173 441132667 /nfs/dbraw/zinc/13/26/67/441132667.db2.gz USOOWGBJKXIQSE-UHFFFAOYSA-N -1 3 330.260 1.883 50 5 EDBAHM CC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](O)C(F)(F)F ZINC000270801883 535807370 /nfs/dbraw/zinc/80/73/70/535807370.db2.gz JVOLXBHYOGKGHI-ZJUUUORDSA-N -1 3 342.295 1.575 50 5 EDBAHM CS[C@@H](CO)[C@@H](C)[N-]S(=O)(=O)c1cc(C)sc1[N+](=O)[O-] ZINC000585115729 448695252 /nfs/dbraw/zinc/69/52/52/448695252.db2.gz QBJGBRQEQMSBSX-SFYZADRCSA-N -1 3 340.448 1.355 50 5 EDBAHM COCC[N-]S(=O)(=O)c1cc(Br)cc([N+](=O)[O-])c1 ZINC000066569318 441545601 /nfs/dbraw/zinc/54/56/01/441545601.db2.gz RAZXLKQQJUQOMZ-UHFFFAOYSA-N -1 3 339.167 1.282 50 5 EDBAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)[C@H](C)Cn2cc([N+](=O)[O-])cn2)N1 ZINC000006394949 440991171 /nfs/dbraw/zinc/99/11/71/440991171.db2.gz FUFXWJIGEOPSTD-HQJQHLMTSA-N -1 3 349.269 1.287 50 5 EDBAHM CC[C@H](C(=O)N1NC(C)=C[C@@]1([O-])C(F)(F)F)n1cc([N+](=O)[O-])cn1 ZINC000006555268 440998090 /nfs/dbraw/zinc/99/80/90/440998090.db2.gz JTQAQIJHXMAAMT-MWLCHTKSSA-N -1 3 349.269 1.602 50 5 EDBAHM Cc1[nH]nc2c1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000072332957 441229778 /nfs/dbraw/zinc/22/97/78/441229778.db2.gz UZIUFGMGCHDRIQ-SNVBAGLBSA-N -1 3 340.299 1.240 50 5 EDBAHM Cc1cc(C[N-]S(=O)(=O)c2c(C)cc([N+](=O)[O-])cc2C)no1 ZINC000075093495 441492786 /nfs/dbraw/zinc/49/27/86/441492786.db2.gz CWOMQBDQWOMLKK-UHFFFAOYSA-N -1 3 325.346 1.987 50 5 EDBAHM O=C(NN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc([O-])cc1 ZINC000000434335 440823387 /nfs/dbraw/zinc/82/33/87/440823387.db2.gz LLXXLRRQLOJEES-UHFFFAOYSA-N -1 3 327.252 1.241 50 5 EDBAHM CCOC(=O)Cc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000009242549 441103685 /nfs/dbraw/zinc/10/36/85/441103685.db2.gz HDNXJVFHOXYYMT-UHFFFAOYSA-N -1 3 336.329 1.804 50 5 EDBAHM Cn1ncnc1CCNC(=O)c1c[n-]c2c3ccccc3ccc2c1=O ZINC000221219791 443070282 /nfs/dbraw/zinc/07/02/82/443070282.db2.gz AJZRTWDKLLDTSL-UHFFFAOYSA-N -1 3 347.378 1.782 50 5 EDBAHM Cn1ncnc1CCNC(=O)c1cnc2c3ccccc3ccc2c1[O-] ZINC000221219791 443070283 /nfs/dbraw/zinc/07/02/83/443070283.db2.gz AJZRTWDKLLDTSL-UHFFFAOYSA-N -1 3 347.378 1.782 50 5 EDBAHM O=[N+]([O-])c1ccc(-c2noc3c([O-])n(-c4ccccc4)c(O)c23)cc1 ZINC000103591183 280319793 /nfs/dbraw/zinc/31/97/93/280319793.db2.gz LCCZFLWFZTYNPY-DZGCQCFKSA-N -1 3 337.291 1.887 50 5 EDBAHM Cc1sc(S(=O)(=O)[N-]C[C@H](C2CC2)N(C)C)cc1[N+](=O)[O-] ZINC000123245354 441882454 /nfs/dbraw/zinc/88/24/54/441882454.db2.gz WUQAEHFXSIMCQL-LLVKDONJSA-N -1 3 333.435 1.583 50 5 EDBAHM CCOC([O-])=NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000003471411 210048733 /nfs/dbraw/zinc/04/87/33/210048733.db2.gz KTCPXPZAROHINU-UHFFFAOYSA-N -1 3 330.680 1.678 50 5 EDBAHM CCOC(=O)[N-]C(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000003471411 210048735 /nfs/dbraw/zinc/04/87/35/210048735.db2.gz KTCPXPZAROHINU-UHFFFAOYSA-N -1 3 330.680 1.678 50 5 EDBAHM Nc1nc(N2CCOCC2)nc([N-]c2ccccc2F)c1[N+](=O)[O-] ZINC000004305920 440916339 /nfs/dbraw/zinc/91/63/39/440916339.db2.gz PVGUPLWOBGWWHT-UHFFFAOYSA-N -1 3 334.311 1.686 50 5 EDBAHM Cc1[n-][nH]c(=O)c1CCNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000101230016 441154847 /nfs/dbraw/zinc/15/48/47/441154847.db2.gz PLXIPLYBXCFYGH-SECBINFHSA-N -1 3 339.739 1.882 50 5 EDBAHM CC(C)Cn1ccnc1C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000097052408 442161651 /nfs/dbraw/zinc/16/16/51/442161651.db2.gz FECQCYDSQIOHPF-UHFFFAOYSA-N -1 3 344.418 1.987 50 5 EDBAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)N1 ZINC000006394199 440991492 /nfs/dbraw/zinc/99/14/92/440991492.db2.gz AOMSKJNRMHAZPM-LLVKDONJSA-N -1 3 349.269 1.386 50 5 EDBAHM Cc1c(F)cc(S(=O)(=O)[N-]CCc2cccnc2)cc1[N+](=O)[O-] ZINC000097097105 442167230 /nfs/dbraw/zinc/16/72/30/442167230.db2.gz GIUQVIOIYYDPGN-UHFFFAOYSA-N -1 3 339.348 1.958 50 5 EDBAHM Cc1cccc(C(=O)NCCNC(=O)c2ccc([O-])cc2)c1[N+](=O)[O-] ZINC000036391077 213094383 /nfs/dbraw/zinc/09/43/83/213094383.db2.gz KYVOAHCKKYACNI-UHFFFAOYSA-N -1 3 343.339 1.769 50 5 EDBAHM Cn1cnc([N+](=O)[O-])c1-c1nnc([N-]c2ccc3c(c2)OCO3)o1 ZINC000012428207 211377206 /nfs/dbraw/zinc/37/72/06/211377206.db2.gz JPHXYUITPBXBFX-UHFFFAOYSA-N -1 3 330.260 1.851 50 5 EDBAHM N[C@@H](C[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1 ZINC000095432047 218374475 /nfs/dbraw/zinc/37/44/75/218374475.db2.gz KGNFWGIERDMBFO-LBPRGKRZSA-N -1 3 339.348 1.712 50 5 EDBAHM Cc1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(N)=O)cc1C ZINC000076061982 441590830 /nfs/dbraw/zinc/59/08/30/441590830.db2.gz BZDIVIOQDNBTRU-GHMZBOCLSA-N -1 3 341.389 1.144 50 5 EDBAHM Nc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000101034069 219114713 /nfs/dbraw/zinc/11/47/13/219114713.db2.gz TWYHGUZZHINWIJ-AWEZNQCLSA-N -1 3 326.312 1.738 50 5 EDBAHM CC[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](O)C(F)(F)F ZINC000270801882 140171905 /nfs/dbraw/zinc/17/19/05/140171905.db2.gz JVOLXBHYOGKGHI-VHSXEESVSA-N -1 3 342.295 1.575 50 5 EDBAHM Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)c3ccccc3[O-])CC2)n1 ZINC000269026490 281011788 /nfs/dbraw/zinc/01/17/88/281011788.db2.gz QUPQORFCQNYPQK-UHFFFAOYSA-N -1 3 342.355 1.966 50 5 EDBAHM Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2ncc(Br)s2)n1 ZINC000002767862 440875318 /nfs/dbraw/zinc/87/53/18/440875318.db2.gz IAKXFJSRNRENDF-UHFFFAOYSA-N -1 3 332.139 1.800 50 5 EDBAHM Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000072277545 441217589 /nfs/dbraw/zinc/21/75/89/441217589.db2.gz YICVOYXDONMLFD-UHFFFAOYSA-N -1 3 340.295 1.685 50 5 EDBAHM Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1cccc2c(=O)[n-][nH]c(=O)c12 ZINC000072277545 441217591 /nfs/dbraw/zinc/21/75/91/441217591.db2.gz YICVOYXDONMLFD-UHFFFAOYSA-N -1 3 340.295 1.685 50 5 EDBAHM CC(C)c1nc(S(=O)(=O)[N-]CCc2ccc([N+](=O)[O-])cc2)c[nH]1 ZINC000075091943 441492253 /nfs/dbraw/zinc/49/22/53/441492253.db2.gz ZKJLOPAOKPKNSB-UHFFFAOYSA-N -1 3 338.389 1.962 50 5 EDBAHM CCO[N-]C(=O)c1ccc([N+](=O)[O-])cc1I ZINC000069421234 441933206 /nfs/dbraw/zinc/93/32/06/441933206.db2.gz FWKJBDCWDBSQNZ-UHFFFAOYSA-N -1 3 336.085 1.881 50 5 EDBAHM C[C@@H](O)C[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000416400784 251066285 /nfs/dbraw/zinc/06/62/85/251066285.db2.gz HRPLAZMLGPNDQU-ZCFIWIBFSA-N -1 3 328.268 1.273 50 5 EDBAHM Cc1[nH]nc2c1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000072332958 441230177 /nfs/dbraw/zinc/23/01/77/441230177.db2.gz UZIUFGMGCHDRIQ-JTQLQIEISA-N -1 3 340.299 1.240 50 5 EDBAHM CN(C)C[C@@H](O)Cn1cc([N-]c2nc3ccccn3c2[N+](=O)[O-])cn1 ZINC000069618921 441991947 /nfs/dbraw/zinc/99/19/47/441991947.db2.gz YEMLBVTZNULVAB-GFCCVEGCSA-N -1 3 345.363 1.105 50 5 EDBAHM Cc1cc([N+](=O)[O-])nn1[C@@H](C)C(=O)N1NC=C[C@@]1([O-])C(F)(F)F ZINC000006922281 441024763 /nfs/dbraw/zinc/02/47/63/441024763.db2.gz CAZZBYJOQWKBQC-OIBJUYFYSA-N -1 3 335.242 1.130 50 5 EDBAHM O=C([N-]OCC(F)(F)F)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc21 ZINC000084490336 486264286 /nfs/dbraw/zinc/26/42/86/486264286.db2.gz JNMWPZRMQQQLQD-UHFFFAOYSA-N -1 3 331.206 1.660 50 5 EDBAHM CS[C@@H](CO)[C@H](C)[N-]S(=O)(=O)c1cc(C)sc1[N+](=O)[O-] ZINC000585115730 448695552 /nfs/dbraw/zinc/69/55/52/448695552.db2.gz QBJGBRQEQMSBSX-YUMQZZPRSA-N -1 3 340.448 1.355 50 5 EDBAHM Cc1nn(C)c(C(=O)N2NC(C)=C[C@@]2([O-])C(F)(F)F)c1[N+](=O)[O-] ZINC000001019125 440838393 /nfs/dbraw/zinc/83/83/93/440838393.db2.gz JNJHOOJRSSNKRW-SNVBAGLBSA-N -1 3 335.242 1.109 50 5 EDBAHM O=C(NCCNC(=O)c1ccc([O-])cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000040554020 441628691 /nfs/dbraw/zinc/62/86/91/441628691.db2.gz VXSKLTJXRDJBHI-UHFFFAOYSA-N -1 3 344.327 1.852 50 5 EDBAHM Cc1cnc(C[N-]S(=O)(=O)c2c[nH]c3cc([N+](=O)[O-])ccc32)o1 ZINC000095429763 218372832 /nfs/dbraw/zinc/37/28/32/218372832.db2.gz HZFFESGSTJTBNP-UHFFFAOYSA-N -1 3 336.329 1.851 50 5 EDBAHM CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000004199542 210144148 /nfs/dbraw/zinc/14/41/48/210144148.db2.gz LTHYULLPASFQPP-CYBMUJFWSA-N -1 3 345.315 1.744 50 5 EDBAHM N[C@H](C[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1 ZINC000095432046 218374633 /nfs/dbraw/zinc/37/46/33/218374633.db2.gz KGNFWGIERDMBFO-GFCCVEGCSA-N -1 3 339.348 1.712 50 5 EDBAHM O=c1[n-]nc(SCc2ccc([N+](=O)[O-])cc2)n1C[C@H]1CCCO1 ZINC000007350778 210786843 /nfs/dbraw/zinc/78/68/43/210786843.db2.gz FREXPHBSDDWEID-GFCCVEGCSA-N -1 3 336.373 1.951 50 5 EDBAHM CC(C)(C)NC(=O)CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001893971 440853536 /nfs/dbraw/zinc/85/35/36/440853536.db2.gz ACXVTHGAWNOIRN-UHFFFAOYSA-N -1 3 329.378 1.178 50 5 EDBAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)[C@H](C)n2cc([N+](=O)[O-])cn2)N1 ZINC000006394409 440991598 /nfs/dbraw/zinc/99/15/98/440991598.db2.gz CJKJTRNYEAJKFC-OIBJUYFYSA-N -1 3 335.242 1.211 50 5 EDBAHM CCn1c2ccccc2nc1NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000008709945 441097753 /nfs/dbraw/zinc/09/77/53/441097753.db2.gz FYTCGWXGXDQWKD-UHFFFAOYSA-N -1 3 327.300 1.905 50 5 EDBAHM CS(=O)(=O)c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000013628847 441162496 /nfs/dbraw/zinc/16/24/96/441162496.db2.gz AVPQGSJCKZAZRX-UHFFFAOYSA-N -1 3 328.331 1.102 50 5 EDBAHM Cc1nn([C@@H](C)C(=O)N2NC=C[C@]2([O-])C(F)(F)F)cc1[N+](=O)[O-] ZINC000006921710 441024865 /nfs/dbraw/zinc/02/48/65/441024865.db2.gz WWCFQWKOZRGQAQ-XVKPBYJWSA-N -1 3 335.242 1.130 50 5 EDBAHM CN(C)[C@@H](CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)c1cccc(F)c1 ZINC000012986853 441151004 /nfs/dbraw/zinc/15/10/04/441151004.db2.gz PKJWSWDGGAWHBW-AWEZNQCLSA-N -1 3 348.334 1.455 50 5 EDBAHM Cc1c(F)cc(S(=O)(=O)[N-]Cc2ccnn2C)cc1[N+](=O)[O-] ZINC000097163699 442177623 /nfs/dbraw/zinc/17/76/23/442177623.db2.gz CMZFGZBAVIIQOW-UHFFFAOYSA-N -1 3 328.325 1.254 50 5 EDBAHM COC(=O)[C@@H]1C([O-])=C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)CC1(C)C ZINC000100319441 219096580 /nfs/dbraw/zinc/09/65/80/219096580.db2.gz OZFPJTMBFYINOL-STQMWFEESA-N -1 3 347.323 1.751 50 5 EDBAHM COC(=O)[C@@H]1C(=O)C(=C([O-])c2ccc([N+](=O)[O-])cc2)C(=O)CC1(C)C ZINC000100319441 219096582 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