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@@H](Oc1cccc(C)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000022519961 202086690 /nfs/dbraw/zinc/08/66/90/202086690.db2.gz CWQGOGAHZRPVJU-MRXNPFEDSA-N 0 0 348.786 4.353 40 5 EIBBRN COc1ccc(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000025368032 202130208 /nfs/dbraw/zinc/13/02/08/202130208.db2.gz TZVRLYOUEZPHLH-GFCCVEGCSA-N 0 0 346.408 4.031 40 5 EIBBRN O=[N+]([O-])c1ccc(Br)cc1NCc1ccccc1F ZINC000039956353 202165963 /nfs/dbraw/zinc/16/59/63/202165963.db2.gz FHMUBUPZFMDCAK-UHFFFAOYSA-N 0 0 325.137 4.109 40 5 EIBBRN O=[N+]([O-])c1ccccc1-c1n[nH]c(COc2ccc3ccccc3c2)n1 ZINC000034925947 202280803 /nfs/dbraw/zinc/28/08/03/202280803.db2.gz RVZBPAIISFXXPO-UHFFFAOYSA-N 0 0 346.346 4.112 40 5 EIBBRN O=c1oc2ccccc2cc1-c1ccc(Br)cc1[N+](=O)[O-] ZINC000216937365 241224868 /nfs/dbraw/zinc/22/48/68/241224868.db2.gz OODIYQQHPGQGEG-UHFFFAOYSA-N 0 0 346.136 4.131 40 5 EIBBRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCCc1ccc(Cl)cc1 ZINC000217893354 241280450 /nfs/dbraw/zinc/28/04/50/241280450.db2.gz KPKYVRSVOOORAM-KPKJPENVSA-N 0 0 344.798 4.010 40 5 EIBBRN C[C@@H]1CC[C@@](C)(C(=O)CCOC(=O)c2ccc([N+](=O)[O-])cc2)C1(C)C ZINC000003846193 201582067 /nfs/dbraw/zinc/58/20/67/201582067.db2.gz CWZKOCPDFRUOKH-YJYMSZOUSA-N 0 0 347.411 4.173 40 5 EIBBRN C[C@@H]1CCCCN1C(=O)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000020160288 212107619 /nfs/dbraw/zinc/10/76/19/212107619.db2.gz WCRZQRRCJVKYBP-SECBINFHSA-N 0 0 338.816 4.478 40 5 EIBBRN Cc1ccc(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000000564084 206243210 /nfs/dbraw/zinc/24/32/10/206243210.db2.gz PLBRLMODWJCIFO-CYBMUJFWSA-N 0 0 330.409 4.331 40 5 EIBBRN CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(OC)cc1 ZINC000007037319 206521932 /nfs/dbraw/zinc/52/19/32/206521932.db2.gz WCULTFHGSFLFDU-MRXNPFEDSA-N 0 0 348.786 4.138 40 5 EIBBRN C[C@H]1CCCCN1c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000014268883 207638830 /nfs/dbraw/zinc/63/88/30/207638830.db2.gz XXDCRGONKMQHKG-AWEZNQCLSA-N 0 0 339.395 4.226 40 5 EIBBRN CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000014013304 257858875 /nfs/dbraw/zinc/85/88/75/257858875.db2.gz USBSFEIARNDIBC-KRWDZBQOSA-N 0 0 328.368 4.008 40 5 EIBBRN CC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(C)cc1C ZINC000217877355 535800910 /nfs/dbraw/zinc/80/09/10/535800910.db2.gz PQONCAOXSXYPIY-QGZVFWFLSA-N 0 0 326.396 4.401 40 5 EIBBRN CC1CCN(c2c(Br)cc(Cl)cc2[N+](=O)[O-])CC1 ZINC000045886186 564028777 /nfs/dbraw/zinc/02/87/77/564028777.db2.gz GSQJYFGCTHBXTC-UHFFFAOYSA-N 0 0 333.613 4.247 40 5 EIBBRN Cc1cc(C(=O)Nc2ccc(OC3CCCC3)cc2)ccc1[N+](=O)[O-] ZINC000013668596 563931707 /nfs/dbraw/zinc/93/17/07/563931707.db2.gz KVCVZDYTKWBVPK-UHFFFAOYSA-N 0 0 340.379 4.477 40 5 EIBBRN CCCOc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000408605622 563993517 /nfs/dbraw/zinc/99/35/17/563993517.db2.gz GGYSUTLTHLUORW-UHFFFAOYSA-N 0 0 330.384 4.394 40 5 EIBBRN CC1CCN(C(=S)Nc2cc3ncccc3c3cccnc23)CC1 ZINC000408975480 564008493 /nfs/dbraw/zinc/00/84/93/564008493.db2.gz MDRSALSJMDBACY-UHFFFAOYSA-N 0 0 336.464 4.212 40 5 EIBBRN CCN(CC)C(=O)c1ccc2sc3nc4ccccc4nc3c2c1 ZINC000408975101 564008509 /nfs/dbraw/zinc/00/85/09/564008509.db2.gz HMPMFQMKNGCYRX-UHFFFAOYSA-N 0 0 335.432 4.480 40 5 EIBBRN O=c1[nH]c(-c2ccc([N+](=O)[O-])o2)nc2sc3c(c21)CCCCCC3 ZINC000409003829 564008854 /nfs/dbraw/zinc/00/88/54/564008854.db2.gz VHCZBWQKQXKVTQ-UHFFFAOYSA-N 0 0 345.380 4.224 40 5 EIBBRN O=[N+]([O-])c1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccccc1F)N2 ZINC000409188830 564010822 /nfs/dbraw/zinc/01/08/22/564010822.db2.gz GQEUSXRQDHUZLM-JEBQAFNWSA-N 0 0 328.343 4.368 40 5 EIBBRN Cc1ccc(C(=O)Nc2cc(Cl)c([N+](=O)[O-])cc2C)cc1[N+](=O)[O-] ZINC000014258331 564021891 /nfs/dbraw/zinc/02/18/91/564021891.db2.gz NOQYBZBESOMSEW-UHFFFAOYSA-N 0 0 349.730 4.026 40 5 EIBBRN O=C(CCCc1ccccc1)Sc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000005729014 564024029 /nfs/dbraw/zinc/02/40/29/564024029.db2.gz AABYZWQGGSJVFY-UHFFFAOYSA-N 0 0 341.392 4.113 40 5 EIBBRN O=[N+]([O-])/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000033530819 564050168 /nfs/dbraw/zinc/05/01/68/564050168.db2.gz WLGQHHZEPWDHFZ-BQYQJAHWSA-N 0 0 334.715 4.075 40 5 EIBBRN O=[N+]([O-])c1ccc(CCSCCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001578308 564081629 /nfs/dbraw/zinc/08/16/29/564081629.db2.gz OJSSDMPKJBCAIV-UHFFFAOYSA-N 0 0 332.381 4.021 40 5 EIBBRN O=[N+]([O-])c1cnc(NC(=S)Nc2ccc(Cl)cc2Cl)s1 ZINC000006321090 564084795 /nfs/dbraw/zinc/08/47/95/564084795.db2.gz ZDSQZXDXJMVSTO-UHFFFAOYSA-N 0 0 349.224 4.167 40 5 EIBBRN O=[N+]([O-])c1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1cccc(Cl)c1)N2 ZINC000006970037 564126556 /nfs/dbraw/zinc/12/65/56/564126556.db2.gz LNQRSKKTZHMMIQ-XOKHGSTOSA-N 0 0 330.771 4.493 40 5 EIBBRN CC(C)[C@@H](C)NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000225185440 564132141 /nfs/dbraw/zinc/13/21/41/564132141.db2.gz RLRGVXRYLFWLSV-DQPIFXJKSA-N 0 0 338.407 4.296 40 5 EIBBRN CCCCCOc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000009235258 564134315 /nfs/dbraw/zinc/13/43/15/564134315.db2.gz WGUXDVPGWSIIRB-UHFFFAOYSA-N 0 0 328.368 4.416 40 5 EIBBRN Cc1ccc(NC(=O)COc2ccccc2C(C)C)c([N+](=O)[O-])c1 ZINC000028284606 564150929 /nfs/dbraw/zinc/15/09/29/564150929.db2.gz ALQHJDADZGWDMV-UHFFFAOYSA-N 0 0 328.368 4.044 40 5 EIBBRN CCOP(=O)(OCC)O[C@H](c1ccc([N+](=O)[O-])cc1)C(F)F ZINC000306145295 564158099 /nfs/dbraw/zinc/15/80/99/564158099.db2.gz ASUMQLNFAPNOOI-LLVKDONJSA-N 0 0 339.231 4.099 40 5 EIBBRN Cc1ccc(OCCCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c(C)c1 ZINC000004056812 564160273 /nfs/dbraw/zinc/16/02/73/564160273.db2.gz NUFIQMILYHGQTP-UHFFFAOYSA-N 0 0 342.395 4.318 40 5 EIBBRN Cc1c(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cccc1[N+](=O)[O-] ZINC000038771342 564165737 /nfs/dbraw/zinc/16/57/37/564165737.db2.gz KASAXHDFQCNWND-CQSZACIVSA-N 0 0 342.395 4.433 40 5 EIBBRN CCc1ccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000036623406 201787366 /nfs/dbraw/zinc/78/73/66/201787366.db2.gz FYDWSBFHDWZEAO-NSHDSACASA-N 0 0 332.787 4.302 40 5 EIBBRN COc1cc2ccccc2cc1C(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000019160711 201999736 /nfs/dbraw/zinc/99/97/36/201999736.db2.gz QMZCNWAFXLOYTH-UHFFFAOYSA-N 0 0 336.347 4.317 40 5 EIBBRN O=[N+]([O-])c1c(Br)ccnc1NCc1cccc(Cl)c1 ZINC000039956641 213246243 /nfs/dbraw/zinc/24/62/43/213246243.db2.gz SELKWTRBRQZPLW-UHFFFAOYSA-N 0 0 342.580 4.018 40 5 EIBBRN COc1cccc2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)oc21 ZINC000019887910 202025503 /nfs/dbraw/zinc/02/55/03/202025503.db2.gz OJEUQGPNJWLPDO-UHFFFAOYSA-N 0 0 346.726 4.255 40 5 EIBBRN CC[C@H](NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000020461001 202043705 /nfs/dbraw/zinc/04/37/05/202043705.db2.gz CTCQCHOFTRHRFD-KRWDZBQOSA-N 0 0 344.436 4.096 40 5 EIBBRN O=[N+]([O-])c1ccc(Br)cc1NCc1ccc(F)c(F)c1 ZINC000039956388 202166324 /nfs/dbraw/zinc/16/63/24/202166324.db2.gz LRGQENDDPUGGLK-UHFFFAOYSA-N 0 0 343.127 4.248 40 5 EIBBRN CC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(OC)cc1 ZINC000020489736 201370372 /nfs/dbraw/zinc/37/03/72/201370372.db2.gz YQHIHQRQKFAUCB-OAHLLOKOSA-N 0 0 348.786 4.138 40 5 EIBBRN Cc1c(C=O)c2ccccc2n1C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000216960979 241227064 /nfs/dbraw/zinc/22/70/64/241227064.db2.gz YHUGSOWVYWDANJ-UHFFFAOYSA-N 0 0 342.738 4.012 40 5 EIBBRN CC(C)(C)CC(C)(C)NC(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000223407431 241646490 /nfs/dbraw/zinc/64/64/90/241646490.db2.gz FUSSGVXOOIOOBJ-UHFFFAOYSA-N 0 0 338.473 4.159 40 5 EIBBRN COc1ccc2c(c1)c(C[C@H](C)[N+](=O)[O-])c(C)n2Cc1ccccc1 ZINC000001598650 201512651 /nfs/dbraw/zinc/51/26/51/201512651.db2.gz ADRWJAJBBRQYHQ-AWEZNQCLSA-N 0 0 338.407 4.214 40 5 EIBBRN CC(C)OC(=O)c1cc(Cl)c(N2CCCC[C@H]2C)c([N+](=O)[O-])c1 ZINC000070462585 203078652 /nfs/dbraw/zinc/07/86/52/203078652.db2.gz HKNVMIRBFJQREZ-LLVKDONJSA-N 0 0 340.807 4.192 40 5 EIBBRN CCc1cc([N+](=O)[O-])cc(C)c1NC(=O)COc1ccc(C)c(C)c1 ZINC000072228813 203184631 /nfs/dbraw/zinc/18/46/31/203184631.db2.gz LUFJHPNNJQBCNZ-UHFFFAOYSA-N 0 0 342.395 4.100 40 5 EIBBRN Cc1ccc(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000000564083 206242335 /nfs/dbraw/zinc/24/23/35/206242335.db2.gz PLBRLMODWJCIFO-ZDUSSCGKSA-N 0 0 330.409 4.331 40 5 EIBBRN CC[C@H](NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc(C)c(C)c1 ZINC000218132714 535880502 /nfs/dbraw/zinc/88/05/02/535880502.db2.gz UYKUBBRZGXPJNB-KRWDZBQOSA-N 0 0 326.396 4.401 40 5 EIBBRN CC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(C)cc1C ZINC000217877429 535884148 /nfs/dbraw/zinc/88/41/48/535884148.db2.gz PQONCAOXSXYPIY-KRWDZBQOSA-N 0 0 326.396 4.401 40 5 EIBBRN CC[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1C ZINC000217896266 536144711 /nfs/dbraw/zinc/14/47/11/536144711.db2.gz KGVDVKACIRFADF-BEBFYNPSSA-N 0 0 338.407 4.492 40 5 EIBBRN Cc1ccc(/C(=C2/OC(=O)c3ccccc32)[N+](=O)[O-])c2ccccc12 ZINC000003204967 563476576 /nfs/dbraw/zinc/47/65/76/563476576.db2.gz FRDITHFLHLAUFD-HNENSFHCSA-N 0 0 331.327 4.421 40 5 EIBBRN O=C(Cc1ccccc1)Sc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000000035241 563967492 /nfs/dbraw/zinc/96/74/92/563967492.db2.gz ZQZCNPDOPXREPC-UHFFFAOYSA-N 0 0 330.390 4.066 40 5 EIBBRN COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000014258296 563983820 /nfs/dbraw/zinc/98/38/20/563983820.db2.gz XJWXLPGNWZLDMA-UHFFFAOYSA-N 0 0 341.150 4.163 40 5 EIBBRN O=C1c2ccccc2N[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000000290947 563990256 /nfs/dbraw/zinc/99/02/56/563990256.db2.gz WINJRQNPVAWXHC-LJQANCHMSA-N 0 0 345.358 4.366 40 5 EIBBRN S=C(Nc1cc2cccnc2c2ncccc12)NC1CCCCC1 ZINC000006257792 563992148 /nfs/dbraw/zinc/99/21/48/563992148.db2.gz IFSPKGLRMPMFOC-UHFFFAOYSA-N 0 0 336.464 4.402 40 5 EIBBRN COc1cccc2cc(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)oc21 ZINC000408707223 563993669 /nfs/dbraw/zinc/99/36/69/563993669.db2.gz HZXWVRDRGOJNMA-UHFFFAOYSA-N 0 0 346.726 4.255 40 5 EIBBRN CC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)s1 ZINC000408822968 564007406 /nfs/dbraw/zinc/00/74/06/564007406.db2.gz DEZUFSVWHWLNPI-UHFFFAOYSA-N 0 0 339.376 4.344 40 5 EIBBRN O=C(Nc1ccc2sc3nc4ccccc4nc3c2c1)NC1CC1 ZINC000408993854 564008755 /nfs/dbraw/zinc/00/87/55/564008755.db2.gz XHWSEKJUXXFRLE-UHFFFAOYSA-N 0 0 334.404 4.282 40 5 EIBBRN CC(C)C(=O)Nc1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1Cl ZINC000045891874 564028793 /nfs/dbraw/zinc/02/87/93/564028793.db2.gz WPOWZFIBFWERTR-LLVKDONJSA-N 0 0 339.823 4.222 40 5 EIBBRN O=Cc1c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2ccccc21 ZINC000205049149 564078814 /nfs/dbraw/zinc/07/88/14/564078814.db2.gz DWLBZEMNWFGUMQ-UHFFFAOYSA-N 0 0 338.275 4.261 40 5 EIBBRN O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1 ZINC000001685960 564082253 /nfs/dbraw/zinc/08/22/53/564082253.db2.gz YVHJEPYISKAZDQ-UHFFFAOYSA-N 0 0 328.202 4.314 40 5 EIBBRN O=C(c1ccccc1)[C@H](c1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000001717806 564082873 /nfs/dbraw/zinc/08/28/73/564082873.db2.gz AEHUBBXPVQRUNH-PZJWPPBQSA-N 0 0 347.370 4.295 40 5 EIBBRN O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccoc2CC3)cc1 ZINC000016778521 564113315 /nfs/dbraw/zinc/11/33/15/564113315.db2.gz CFNDRRSVECAFNA-UHFFFAOYSA-N 0 0 349.268 4.158 40 5 EIBBRN COc1cc(/C=C/[N+](=O)[O-])cc(Cl)c1OCc1cccc(F)c1 ZINC000008206901 564127163 /nfs/dbraw/zinc/12/71/63/564127163.db2.gz XWVDFBYDUMBFFM-AATRIKPKSA-N 0 0 337.734 4.314 40 5 EIBBRN CC1CCN(C(=O)c2ccc3[nH]c4nc5ccccc5nc4c3c2)CC1 ZINC000104586133 564128699 /nfs/dbraw/zinc/12/86/99/564128699.db2.gz QXURWTQQRASUTH-UHFFFAOYSA-N 0 0 344.418 4.136 40 5 EIBBRN C[C@@H](NC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(C(C)(C)C)cc1 ZINC000010111786 564134563 /nfs/dbraw/zinc/13/45/63/564134563.db2.gz QSDWZXGNYWBSBU-CQSZACIVSA-N 0 0 340.423 4.312 40 5 EIBBRN CC(C)(C)c1ccc(CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000010334133 564134600 /nfs/dbraw/zinc/13/46/00/564134600.db2.gz VDRVAGMWYNTHCJ-UHFFFAOYSA-N 0 0 326.396 4.464 40 5 EIBBRN O=C(Sc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccccc1Cl ZINC000019142126 564136418 /nfs/dbraw/zinc/13/64/18/564136418.db2.gz OTKJNGCQVWGFQB-UHFFFAOYSA-N 0 0 333.756 4.057 40 5 EIBBRN 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