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(NN1CCCCC1)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000009334913 539501613 /nfs/dbraw/zinc/50/16/13/539501613.db2.gz DLUNLBQXKCNYRC-FOCLMDBBSA-N 0 2 356.426 2.232 50 0 FEAALN COc1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1OC ZINC000014161554 539597270 /nfs/dbraw/zinc/59/72/70/539597270.db2.gz QBPQNTSMZBWSIZ-CQSZACIVSA-N 0 2 363.439 2.126 50 0 FEAALN COc1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1OC ZINC000014161554 539597273 /nfs/dbraw/zinc/59/72/73/539597273.db2.gz QBPQNTSMZBWSIZ-CQSZACIVSA-N 0 2 363.439 2.126 50 0 FEAALN CCn1nc(-n2cnnc2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1C ZINC000021777782 539687138 /nfs/dbraw/zinc/68/71/38/539687138.db2.gz FNOWKBMEHLYUJE-UHFFFAOYSA-N 0 2 366.834 2.246 50 0 FEAALN CC(C)COc1ccc(-c2nnc(CCC(=O)NC3CC3)c(=O)[nH]2)cc1 ZINC000034763946 539977602 /nfs/dbraw/zinc/97/76/02/539977602.db2.gz HDCMAHCALFYCEO-UHFFFAOYSA-N 0 2 356.426 2.490 50 0 FEAALN CCc1nc2c(NS(=O)(=O)c3cccc4nsnc43)cccn2n1 ZINC000065283974 541233086 /nfs/dbraw/zinc/23/30/86/541233086.db2.gz UTECOUKXJSXUHW-UHFFFAOYSA-N 0 2 360.424 2.097 50 0 FEAALN Cn1cc(S(=O)(=O)Nc2cnn(COc3cccc(Cl)c3)c2)cn1 ZINC000002803744 204060014 /nfs/dbraw/zinc/06/00/14/204060014.db2.gz GOIYJNSZJBIVNA-UHFFFAOYSA-N 0 2 367.818 2.107 50 0 FEAALN Cc1nn(C)cc1S(=O)(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1 ZINC000002805027 204060114 /nfs/dbraw/zinc/06/01/14/204060114.db2.gz LVSIOZKRKARQGX-UHFFFAOYSA-N 0 2 365.846 2.428 50 0 FEAALN O=C(O[C@@H]1CCOC1=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000006438231 204248338 /nfs/dbraw/zinc/24/83/38/204248338.db2.gz GBQLSBAZEMYALU-GFCCVEGCSA-N 0 2 367.404 2.021 50 0 FEAALN COc1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccccn2)cc1OC ZINC000009421822 204367274 /nfs/dbraw/zinc/36/72/74/204367274.db2.gz NJIDDBBNZZWOGJ-UHFFFAOYSA-N 0 2 374.422 2.394 50 0 FEAALN Cc1cc(=O)n2nc(CN(C(=O)c3ccco3)c3ccc(F)cc3)[nH]c2n1 ZINC000046020731 205128893 /nfs/dbraw/zinc/12/88/93/205128893.db2.gz XPBIREYHCFEBLF-UHFFFAOYSA-N 0 2 367.340 2.305 50 0 FEAALN COc1ccc(NS(=O)(=O)c2c(C)nc3sc(C)nn32)c(OC)c1 ZINC000065183564 205322436 /nfs/dbraw/zinc/32/24/36/205322436.db2.gz JLYFLKOAHQZPPB-UHFFFAOYSA-N 0 2 368.440 2.226 50 0 FEAALN Cc1cc(C(=O)NC(C)(C)CCc2ccccc2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000174548954 206287678 /nfs/dbraw/zinc/28/76/78/206287678.db2.gz LTGLYMHLUDUKLT-UHFFFAOYSA-N 0 2 366.421 2.473 50 0 FEAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1 ZINC000012686063 206295333 /nfs/dbraw/zinc/29/53/33/206295333.db2.gz ZJWRGPPCISSOHW-CQSZACIVSA-N 0 2 365.455 2.372 50 0 FEAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccc(OC)c(OC)c2)S1 ZINC000012686063 206295338 /nfs/dbraw/zinc/29/53/38/206295338.db2.gz ZJWRGPPCISSOHW-CQSZACIVSA-N 0 2 365.455 2.372 50 0 FEAALN Cc1sc(NS(C)(=O)=O)nc1-c1ccc2c(c1)NC(=O)[C@@H](C)O2 ZINC000019951948 206328518 /nfs/dbraw/zinc/32/85/18/206328518.db2.gz DXPRCNAVFWGHKG-SSDOTTSWSA-N 0 2 353.425 2.209 50 0 FEAALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(OC)cc1)N1CCOCC1)S2 ZINC000022854277 206394033 /nfs/dbraw/zinc/39/40/33/206394033.db2.gz VRGAFULOEFCSFB-OAHLLOKOSA-N 0 2 374.466 2.489 50 0 FEAALN C[N@H+](Cc1ccco1)[C@@H](C(=O)[O-])c1ccc(NC(=O)N2CCOCC2)cc1 ZINC000095384780 542966375 /nfs/dbraw/zinc/96/63/75/542966375.db2.gz BOHSCCPVYYXNKH-QGZVFWFLSA-N 0 2 373.409 2.401 50 0 FEAALN C[N@@H+](Cc1ccco1)[C@@H](C(=O)[O-])c1ccc(NC(=O)N2CCOCC2)cc1 ZINC000095384780 542966376 /nfs/dbraw/zinc/96/63/76/542966376.db2.gz BOHSCCPVYYXNKH-QGZVFWFLSA-N 0 2 373.409 2.401 50 0 FEAALN O=S(=O)(Nc1cccc2c1C[C@H](O)C2)c1cnn(Cc2ccccc2)c1 ZINC000095407632 542969150 /nfs/dbraw/zinc/96/91/50/542969150.db2.gz TWWNXFLZHFQDRX-MRXNPFEDSA-N 0 2 369.446 2.192 50 0 FEAALN COc1ccc(-c2ccc(C(=O)N3Cc4[nH]c[nH+]c4C[C@H]3C(=O)[O-])o2)cc1 ZINC000096133560 542992834 /nfs/dbraw/zinc/99/28/34/542992834.db2.gz YSWLXZRJOLGFOU-HNNXBMFYSA-N 0 2 367.361 2.330 50 0 FEAALN COc1ccc(-c2ccc(C(=O)N3Cc4[nH+]c[nH]c4C[C@H]3C(=O)[O-])o2)cc1 ZINC000096133560 542992837 /nfs/dbraw/zinc/99/28/37/542992837.db2.gz YSWLXZRJOLGFOU-HNNXBMFYSA-N 0 2 367.361 2.330 50 0 FEAALN Cc1ccc(S(=O)(=O)NC(=O)/C=C\c2ccc3c(c2)OCO3)s1 ZINC000098054832 543019485 /nfs/dbraw/zinc/01/94/85/543019485.db2.gz QMXWMTGWYIZPEA-XQRVVYSFSA-N 0 2 351.405 2.304 50 0 FEAALN CS(=O)(=O)Nc1nnc(NC(=O)C[C@H]2CCc3ccccc3C2)s1 ZINC000264927819 329075541 /nfs/dbraw/zinc/07/55/41/329075541.db2.gz ODWACOMPLZQJQV-JTQLQIEISA-N 0 2 366.468 2.043 50 0 FEAALN CC(C)c1nc(CCNC(=O)C(C)(C)NC(=O)C(F)(F)F)cs1 ZINC000225443697 548735676 /nfs/dbraw/zinc/73/56/76/548735676.db2.gz HLBJYOHQRUYMIX-UHFFFAOYSA-N 0 2 351.394 2.382 50 0 FEAALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)N(Cc1ccncc1)C1CCCCC1 ZINC000426392825 571219100 /nfs/dbraw/zinc/21/91/00/571219100.db2.gz OLZUFYXTHVOLNK-KRWDZBQOSA-N 0 2 371.441 2.345 50 0 FEAALN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)N(Cc1ccncc1)C1CCCCC1 ZINC000426392825 571219103 /nfs/dbraw/zinc/21/91/03/571219103.db2.gz OLZUFYXTHVOLNK-KRWDZBQOSA-N 0 2 371.441 2.345 50 0 FEAALN Cc1sc2ncn(Cc3n[nH]c(=O)[nH]3)c(=O)c2c1-c1ccc(F)cc1 ZINC000584894565 571315210 /nfs/dbraw/zinc/31/52/10/571315210.db2.gz PRMGHOBAMABFKW-UHFFFAOYSA-N 0 2 357.370 2.445 50 0 FEAALN CCOCCCNC(=O)Nc1ccc2nc(NS(C)(=O)=O)sc2c1 ZINC000013348786 539586901 /nfs/dbraw/zinc/58/69/01/539586901.db2.gz VDOKPAUMWIFRIE-UHFFFAOYSA-N 0 2 372.472 2.216 50 0 FEAALN Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccccc1[N-]S(C)(=O)=O ZINC000024382306 539730793 /nfs/dbraw/zinc/73/07/93/539730793.db2.gz HRAQRCVLHPCDDU-UHFFFAOYSA-N 0 2 372.450 2.146 50 0 FEAALN Cn1cc(S(=O)(=O)Nc2ccc(Cl)c3cccnc23)cc1C(N)=O ZINC000028245566 539828013 /nfs/dbraw/zinc/82/80/13/539828013.db2.gz PDFZOCRZOSGCPP-UHFFFAOYSA-N 0 2 364.814 2.126 50 0 FEAALN COc1ccc(OC)c(S(=O)(=O)Nc2nc(C)c(C(C)=O)s2)c1 ZINC000028248054 539828186 /nfs/dbraw/zinc/82/81/86/539828186.db2.gz XEPOSUDZFNLYST-UHFFFAOYSA-N 0 2 356.425 2.472 50 0 FEAALN CC(C)COc1cccc(-c2nnc(CCC(=O)NC3CC3)c(=O)[nH]2)c1 ZINC000034765585 539977529 /nfs/dbraw/zinc/97/75/29/539977529.db2.gz KMNWTYANFGEUJA-UHFFFAOYSA-N 0 2 356.426 2.490 50 0 FEAALN CC(C)NS(=O)(=O)c1cc(C(=O)[O-])cc(-n2cc[nH+]c2C(C)C)c1 ZINC000072129102 541785218 /nfs/dbraw/zinc/78/52/18/541785218.db2.gz GXNUREBJDDFINO-UHFFFAOYSA-N 0 2 351.428 2.381 50 0 FEAALN Cc1cc(C)cc(CSCC(=O)N2CCc3[nH]c[nH+]c3[C@H]2C(=O)[O-])c1 ZINC000072448161 541816042 /nfs/dbraw/zinc/81/60/42/541816042.db2.gz SSEDNUVBCURNES-KRWDZBQOSA-N 0 2 359.451 2.470 50 0 FEAALN CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)[n+]([O-])c1 ZINC000001482931 203805150 /nfs/dbraw/zinc/80/51/50/203805150.db2.gz YTKQAGFCVMHNHM-QGZVFWFLSA-N 0 2 372.446 2.398 50 0 FEAALN Cc1nnc(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)s1 ZINC000048289048 205156153 /nfs/dbraw/zinc/15/61/53/205156153.db2.gz BKQYXJIESXTHRA-UHFFFAOYSA-N 0 2 372.497 2.335 50 0 FEAALN COc1ccc(C(N)=O)cc1NS(=O)(=O)c1ccc(F)cc1Cl ZINC000048356294 205160761 /nfs/dbraw/zinc/16/07/61/205160761.db2.gz BQCLDOVHNCFPQR-UHFFFAOYSA-N 0 2 358.778 2.387 50 0 FEAALN O=C([O-])c1ccc2c(c1)n(CC[NH+]1CCOCC1)c(=O)n2C1CCCCC1 ZINC000055036444 205205120 /nfs/dbraw/zinc/20/51/20/205205120.db2.gz ACBYMNPKNRHSAU-UHFFFAOYSA-N 0 2 373.453 2.339 50 0 FEAALN COc1ccc(OC)c([C@H](C(=O)[O-])N2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000095383191 205746876 /nfs/dbraw/zinc/74/68/76/205746876.db2.gz LZBUZTLOURVJOM-LJQANCHMSA-N 0 2 371.437 2.042 50 0 FEAALN CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1 ZINC000007050996 206207838 /nfs/dbraw/zinc/20/78/38/206207838.db2.gz YEVFKRCUFBXIEG-UHFFFAOYSA-N 0 2 365.354 2.308 50 0 FEAALN O=C1N[C@H](c2ccccn2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000106213519 206232476 /nfs/dbraw/zinc/23/24/76/206232476.db2.gz GYLRWBUJBMENNA-MISXGVKJSA-N 0 2 371.340 2.247 50 0 FEAALN COc1ccc(OC)c(S(=O)(=O)Nc2nc(C(C)=O)c(C)s2)c1 ZINC000011615562 206284232 /nfs/dbraw/zinc/28/42/32/206284232.db2.gz ZONNVZKSXWSXHC-UHFFFAOYSA-N 0 2 356.425 2.472 50 0 FEAALN COc1ccc(OC)c([C@@H](C(=O)[O-])[NH+]2CCN(c3ccccc3O)CC2)c1 ZINC000095371338 132208736 /nfs/dbraw/zinc/20/87/36/132208736.db2.gz GTQMKIKGQMFOQE-IBGZPJMESA-N 0 2 372.421 2.357 50 0 FEAALN O=C([O-])[C@@H]1Cc2[nH+]c[nH]c2CN1C(=O)c1ccc(N2CCCC2)c(Cl)c1 ZINC000096147918 542993361 /nfs/dbraw/zinc/99/33/61/542993361.db2.gz AXXXQFBCBIPJBB-INIZCTEOSA-N 0 2 374.828 2.315 50 0 FEAALN O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1C(=O)c1ccc(N2CCCC2)c(Cl)c1 ZINC000096147918 542993363 /nfs/dbraw/zinc/99/33/63/542993363.db2.gz AXXXQFBCBIPJBB-INIZCTEOSA-N 0 2 374.828 2.315 50 0 FEAALN COC(=O)c1ccc(COc2cccc([C@H]3[NH2+][C@@H](C(=O)[O-])CS3)c2)o1 ZINC000020606336 522046865 /nfs/dbraw/zinc/04/68/65/522046865.db2.gz YAYQIAFSAZSGGN-HIFRSBDPSA-N 0 2 363.391 2.433 50 0 FEAALN CCOC(=O)c1ncsc1NS(=O)(=O)c1ccc(OC)c(C)c1 ZINC000225693682 548741978 /nfs/dbraw/zinc/74/19/78/548741978.db2.gz XHSUWEGXUWJJNK-UHFFFAOYSA-N 0 2 356.425 2.438 50 0 FEAALN CCCCc1[nH]cc(CN2CC[N@@H+](C)[C@]3(C2)CCC(=O)N(CC)CC3)[nH+]1 ZINC000230199178 548759031 /nfs/dbraw/zinc/75/90/31/548759031.db2.gz LVCIVUOARZEJTJ-HXUWFJFHSA-N 0 2 361.534 2.271 50 0 FEAALN Cc1ccc2[nH]c(CCCNC(=O)[C@@H](C)C[NH+]3CCOCC3)[nH+]c2c1C ZINC000244794908 548895376 /nfs/dbraw/zinc/89/53/76/548895376.db2.gz QWBTWPILNJXDHS-HNNXBMFYSA-N 0 2 358.486 2.197 50 0 FEAALN O=C(NCCc1n[nH]c(=O)[nH]1)N1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000426484369 559735326 /nfs/dbraw/zinc/73/53/26/559735326.db2.gz BJIGOAYEHNMWRM-CYBMUJFWSA-N 0 2 373.392 2.005 50 0 FEAALN COc1cc(F)c(S(=O)(=O)Nc2nccc(C3CC3)n2)cc1OC ZINC000530157157 562400639 /nfs/dbraw/zinc/40/06/39/562400639.db2.gz OHJIJAVSSKLODW-UHFFFAOYSA-N 0 2 353.375 2.311 50 0 FEAALN CCn1c(=O)c2ccc(C(=O)NCCc3ccc(O)cc3)cc2[nH]c1=S ZINC000103610512 570851841 /nfs/dbraw/zinc/85/18/41/570851841.db2.gz UOYOCIRNHVBGII-UHFFFAOYSA-N 0 2 369.446 2.383 50 0 FEAALN CC(C)(C)c1ccc(-c2nn3c(nc(CN4CCOCC4)cc3=O)[nH]2)cc1 ZINC000101747775 570860481 /nfs/dbraw/zinc/86/04/81/570860481.db2.gz UGVWCWONFUPGPI-UHFFFAOYSA-N 0 2 367.453 2.214 50 0 FEAALN O=C(Cc1cccc(F)c1)Nc1cccc(Cn2[nH]c(=O)ccc2=O)c1 ZINC000048204292 570936624 /nfs/dbraw/zinc/93/66/24/570936624.db2.gz VVEVELZISBCRFO-UHFFFAOYSA-N 0 2 353.353 2.318 50 0 FEAALN CC[C@@H](C)NC(=O)c1ccc2c(c1)[nH]c(=S)n(C[C@@H]1CCCO1)c2=O ZINC000002970812 539357850 /nfs/dbraw/zinc/35/78/50/539357850.db2.gz UFHACUJVZPQDDB-YPMHNXCESA-N 0 2 361.467 2.393 50 0 FEAALN CC(C)(C)NC(=O)CSc1nc(O)c(Cc2ccccc2F)c(=O)[nH]1 ZINC000013453997 539587956 /nfs/dbraw/zinc/58/79/56/539587956.db2.gz XMSUJCMNDLGDLS-UHFFFAOYSA-N 0 2 365.430 2.212 50 0 FEAALN COc1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1OC ZINC000014161551 539597050 /nfs/dbraw/zinc/59/70/50/539597050.db2.gz QBPQNTSMZBWSIZ-AWEZNQCLSA-N 0 2 363.439 2.126 50 0 FEAALN COc1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1OC ZINC000014161551 539597054 /nfs/dbraw/zinc/59/70/54/539597054.db2.gz QBPQNTSMZBWSIZ-AWEZNQCLSA-N 0 2 363.439 2.126 50 0 FEAALN Cc1nn(-c2nnc(C)c(=O)[nH]2)c(C)c1SCC(=O)Nc1ccccc1 ZINC000027756603 539816625 /nfs/dbraw/zinc/81/66/25/539816625.db2.gz IUEQTBHPAASYTH-UHFFFAOYSA-N 0 2 370.438 2.419 50 0 FEAALN CCOc1ccc(-c2nnc(CCC(=O)NC(C)C)c(=O)[nH]2)cc1OC ZINC000034766303 539977385 /nfs/dbraw/zinc/97/73/85/539977385.db2.gz 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CS(=O)(=O)[N-]c1ccccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000004809381 204164471 /nfs/dbraw/zinc/16/44/71/204164471.db2.gz BOMJZVJJIFKBNA-UHFFFAOYSA-N 0 2 373.478 2.016 50 0 FEAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(OC)cc1OC ZINC000006213797 204240680 /nfs/dbraw/zinc/24/06/80/204240680.db2.gz ZOFWBTRHFATGLC-UHFFFAOYSA-N 0 2 357.409 2.353 50 0 FEAALN CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)OC)cc1 ZINC000009113434 204353920 /nfs/dbraw/zinc/35/39/20/204353920.db2.gz KYWTXOLSBOMFLH-UHFFFAOYSA-N 0 2 363.391 2.451 50 0 FEAALN Cc1cccc(C(C)(C)CNC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)c1 ZINC000058218935 205264424 /nfs/dbraw/zinc/26/44/24/205264424.db2.gz JBCGVNDNKFLQHL-UHFFFAOYSA-N 0 2 352.394 2.040 50 0 FEAALN Cc1cc(NC(=O)c2cc(S(=O)(=O)Nc3ccccn3)cs2)no1 ZINC000006681806 206204145 /nfs/dbraw/zinc/20/41/45/206204145.db2.gz WSYDMZPVCZEZCN-UHFFFAOYSA-N 0 2 364.408 2.493 50 0 FEAALN C[C@H](Oc1ccccc1C[NH+]1CCN(Cc2cccnc2)CC1)C(=O)[O-] ZINC000215364172 206345681 /nfs/dbraw/zinc/34/56/81/206345681.db2.gz PEFFNBCBBJHASS-INIZCTEOSA-N 0 2 355.438 2.251 50 0 FEAALN C[C@H](Oc1ccccc1CN1CC[NH+](Cc2cccnc2)CC1)C(=O)[O-] ZINC000215364172 206345685 /nfs/dbraw/zinc/34/56/85/206345685.db2.gz PEFFNBCBBJHASS-INIZCTEOSA-N 0 2 355.438 2.251 50 0 FEAALN COC(=O)c1sccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1 ZINC000022903545 206395467 /nfs/dbraw/zinc/39/54/67/206395467.db2.gz HWLHRMYKJUCNAI-UHFFFAOYSA-N 0 2 365.388 2.442 50 0 FEAALN Nc1cc(N2CCC[C@@](C/C=C/c3ccccc3)(C(=O)[O-])C2)nc(N)[nH+]1 ZINC000071738757 136139776 /nfs/dbraw/zinc/13/97/76/136139776.db2.gz HTOPCHZNPHMLMV-RRGNZLCHSA-N 0 2 353.426 2.416 50 0 FEAALN Nc1cc(N2CCC[C@@](C/C=C/c3ccccc3)(C(=O)[O-])C2)[nH+]c(N)n1 ZINC000071738757 136139777 /nfs/dbraw/zinc/13/97/77/136139777.db2.gz HTOPCHZNPHMLMV-RRGNZLCHSA-N 0 2 353.426 2.416 50 0 FEAALN Nc1cc(N2CCC[C@@](CCCc3ccccc3)(C(=O)[O-])C2)nc(N)[nH+]1 ZINC000071749313 136140128 /nfs/dbraw/zinc/14/01/28/136140128.db2.gz LJIWGZSNRNUHTR-LJQANCHMSA-N 0 2 355.442 2.335 50 0 FEAALN Nc1cc(N2CCC[C@@](CCCc3ccccc3)(C(=O)[O-])C2)[nH+]c(N)n1 ZINC000071749313 136140129 /nfs/dbraw/zinc/14/01/29/136140129.db2.gz LJIWGZSNRNUHTR-LJQANCHMSA-N 0 2 355.442 2.335 50 0 FEAALN COc1cc(SC)c(OC)cc1CN1CCc2[nH+]c[nH]c2[C@@H]1C(=O)[O-] ZINC000095382139 542965553 /nfs/dbraw/zinc/96/55/53/542965553.db2.gz CDMNIGRNCQCKCU-MRXNPFEDSA-N 0 2 363.439 2.333 50 0 FEAALN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1Cc1nc(-c2ccccc2Cl)no1 ZINC000095528021 542982202 /nfs/dbraw/zinc/98/22/02/542982202.db2.gz SNVOEIGWEYGKFQ-CYBMUJFWSA-N 0 2 359.773 2.125 50 0 FEAALN O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1Cc1nc(-c2ccccc2Cl)no1 ZINC000095528021 542982204 /nfs/dbraw/zinc/98/22/04/542982204.db2.gz SNVOEIGWEYGKFQ-CYBMUJFWSA-N 0 2 359.773 2.125 50 0 FEAALN O=C([O-])C[NH+]1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 ZINC000238162823 548880868 /nfs/dbraw/zinc/88/08/68/548880868.db2.gz LFPKMTWYRXVILF-UHFFFAOYSA-N 0 2 366.483 2.125 50 0 FEAALN Cc1ccc2[nH]c(CCCNC(=O)[C@H](C)C[NH+]3CCOCC3)[nH+]c2c1C ZINC000244794909 548895298 /nfs/dbraw/zinc/89/52/98/548895298.db2.gz QWBTWPILNJXDHS-OAHLLOKOSA-N 0 2 358.486 2.197 50 0 FEAALN CCOc1ccccc1N(Cc1nn2c(nc(C)cc2=O)[nH]1)C(=O)C(C)C ZINC000101803545 570824254 /nfs/dbraw/zinc/82/42/54/570824254.db2.gz FZLUFUOOXYPHTF-UHFFFAOYSA-N 0 2 369.425 2.314 50 0 FEAALN CCn1c(=O)c2ccc(C(=O)NCc3ccc(C)nc3)cc2[nH]c1=S ZINC000103549097 570851324 /nfs/dbraw/zinc/85/13/24/570851324.db2.gz FYCCSDFMEFEQMI-UHFFFAOYSA-N 0 2 354.435 2.339 50 0 FEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NCC(C)C)c2=O ZINC000012416134 539559263 /nfs/dbraw/zinc/55/92/63/539559263.db2.gz SIRBYFVSRYQUPX-UHFFFAOYSA-N 0 2 363.439 2.008 50 0 FEAALN Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccc(C(N)=O)cc1 ZINC000014256940 539600768 /nfs/dbraw/zinc/60/07/68/539600768.db2.gz MLMSFCLTVBGRAO-UHFFFAOYSA-N 0 2 370.434 2.389 50 0 FEAALN CCOC(=O)N1CCN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC1 ZINC000020502746 539674902 /nfs/dbraw/zinc/67/49/02/539674902.db2.gz ABEZMYCAMQCYLO-UHFFFAOYSA-N 0 2 366.801 2.426 50 0 FEAALN O=C([O-])C[N@@H+]1CCC[C@@H]1c1ccc(C(=O)NCc2n[nH]c3c2CCC3)s1 ZINC000023153391 539707268 /nfs/dbraw/zinc/70/72/68/539707268.db2.gz QCJIVJVHVLRLCG-CQSZACIVSA-N 0 2 374.466 2.111 50 0 FEAALN O=C([O-])C[N@H+]1CCC[C@@H]1c1ccc(C(=O)NCc2n[nH]c3c2CCC3)s1 ZINC000023153391 539707273 /nfs/dbraw/zinc/70/72/73/539707273.db2.gz QCJIVJVHVLRLCG-CQSZACIVSA-N 0 2 374.466 2.111 50 0 FEAALN O=C(NCCc1ccccc1)Nc1cccc(Cn2[nH]c(=O)ccc2=O)c1 ZINC000040158645 540008722 /nfs/dbraw/zinc/00/87/22/540008722.db2.gz KIDDGZCLDOTJNV-UHFFFAOYSA-N 0 2 364.405 2.361 50 0 FEAALN O=C([O-])C1(n2cc[nH+]c2)CCN(C(=O)C[C@@H]2CCc3ccccc32)CC1 ZINC000072421583 541809037 /nfs/dbraw/zinc/80/90/37/541809037.db2.gz UPOKAAAJEKZENK-INIZCTEOSA-N 0 2 353.422 2.406 50 0 FEAALN CCOC(=O)c1ccc(NC(=O)C[C@H]([NH2+]Cc2ccco2)C(=O)[O-])cc1 ZINC000004318888 204132757 /nfs/dbraw/zinc/13/27/57/204132757.db2.gz PWSBJHFYYSSHSE-HNNXBMFYSA-N 0 2 360.366 2.028 50 0 FEAALN COc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(C)=O)C2 ZINC000065196137 205322790 /nfs/dbraw/zinc/32/27/90/205322790.db2.gz BIOQKJIBKYWZPH-UHFFFAOYSA-N 0 2 366.464 2.462 50 0 FEAALN COc1cccc([C@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](C)CC2)c1 ZINC000022459000 206378308 /nfs/dbraw/zinc/37/83/08/206378308.db2.gz FDBOYXVCVMWXJU-OAHLLOKOSA-N 0 2 373.482 2.150 50 0 FEAALN O=C([O-])c1ccc(N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)[nH+]c1 ZINC000095355684 132207244 /nfs/dbraw/zinc/20/72/44/132207244.db2.gz DLNGMVUPUUTNCV-MRXNPFEDSA-N 0 2 373.453 2.168 50 0 FEAALN CC(C)COc1cccc([C@@H](C(=O)[O-])[NH+]2CCN(c3cnccn3)CC2)c1 ZINC000095356330 132207283 /nfs/dbraw/zinc/20/72/83/132207283.db2.gz CBLDGTRXOQORBE-IBGZPJMESA-N 0 2 370.453 2.459 50 0 FEAALN Cc1ccc2nc(C[NH+]3CCC4(CC3)[C@H](C(=O)[O-])CC(=O)N4C)[nH]c2c1C ZINC000095373612 542964020 /nfs/dbraw/zinc/96/40/20/542964020.db2.gz RYEBXRVXFROGEP-AWEZNQCLSA-N 0 2 370.453 2.077 50 0 FEAALN O=C([O-])[C@@H]1c2[nH]cnc2CC[N@H+]1Cc1cc(=O)c2cc(Cl)ccc2[nH]1 ZINC000095383979 542966067 /nfs/dbraw/zinc/96/60/67/542966067.db2.gz XZFMKLFJQWZKTB-INIZCTEOSA-N 0 2 358.785 2.089 50 0 FEAALN O=C([O-])[C@@H]1c2[nH]cnc2CC[N@@H+]1Cc1cc(=O)c2cc(Cl)ccc2[nH]1 ZINC000095383979 542966069 /nfs/dbraw/zinc/96/60/69/542966069.db2.gz XZFMKLFJQWZKTB-INIZCTEOSA-N 0 2 358.785 2.089 50 0 FEAALN CCN(Cc1ccccc1C)C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000081247966 325165337 /nfs/dbraw/zinc/16/53/37/325165337.db2.gz QNSGOTFGPNIGSA-UHFFFAOYSA-N 0 2 352.394 2.303 50 0 FEAALN CC[C@H](C)[C@](C)(O)CNC(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O ZINC000170644438 546168205 /nfs/dbraw/zinc/16/82/05/546168205.db2.gz OEQSJQIQMFJYJT-BBATYDOGSA-N 0 2 363.483 2.232 50 0 FEAALN O=C(CCc1cc(=O)[nH]o1)N[C@H](c1ccc(F)cc1F)[C@H]1C[C@H](O)C1 ZINC000223831654 548724505 /nfs/dbraw/zinc/72/45/05/548724505.db2.gz AVXOJJQSJFWDNF-JHXNIKBNSA-N 0 2 352.337 2.219 50 0 FEAALN Cc1[nH]c2c([nH+]1)CC[C@H](C(=O)N[C@@H]1CC(=O)N(c3ccc(C)cc3)C1)C2 ZINC000225521744 548736993 /nfs/dbraw/zinc/73/69/93/548736993.db2.gz MCFFFJUDTBWBFF-LSDHHAIUSA-N 0 2 352.438 2.053 50 0 FEAALN Cc1[nH]c2c([nH+]1)C[C@@H](C(=O)N[C@@H]1CC(=O)N(c3ccc(C)cc3)C1)CC2 ZINC000225521744 548736994 /nfs/dbraw/zinc/73/69/94/548736994.db2.gz MCFFFJUDTBWBFF-LSDHHAIUSA-N 0 2 352.438 2.053 50 0 FEAALN Cc1cccc(S(=O)(=O)Nc2nc3n(n2)CCCC3)c1Br ZINC000333465422 554615897 /nfs/dbraw/zinc/61/58/97/554615897.db2.gz VIQSWUKRJQQYAY-UHFFFAOYSA-N 0 2 371.260 2.486 50 0 FEAALN CCC(NC[C@H]1CCCO1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000020290513 539674261 /nfs/dbraw/zinc/67/42/61/539674261.db2.gz PHTIISQROPSPCW-ZPTIMJQQSA-N 0 2 357.410 2.011 50 0 FEAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc2n(c1)CCCNC2=O ZINC000065258649 541230578 /nfs/dbraw/zinc/23/05/78/541230578.db2.gz PSQVKMRNMKRACY-UHFFFAOYSA-N 0 2 369.830 2.084 50 0 FEAALN O=C([O-])CCc1cc2n(n1)CCC[N@H+](Cc1ccc3nsnc3c1)C2 ZINC000072435983 541814158 /nfs/dbraw/zinc/81/41/58/541814158.db2.gz LNWDNZQVRAOTOY-UHFFFAOYSA-N 0 2 357.439 2.311 50 0 FEAALN O=C([O-])CCc1cc2n(n1)CCC[N@@H+](Cc1ccc3nsnc3c1)C2 ZINC000072435983 541814161 /nfs/dbraw/zinc/81/41/61/541814161.db2.gz LNWDNZQVRAOTOY-UHFFFAOYSA-N 0 2 357.439 2.311 50 0 FEAALN O=C([O-])[C@@H]1c2[nH+]c[nH]c2CCN1C(=O)c1ccc(-n2cccn2)cc1Cl ZINC000072473826 541818575 /nfs/dbraw/zinc/81/85/75/541818575.db2.gz AMGTZZCOXQJLLC-HNNXBMFYSA-N 0 2 371.784 2.073 50 0 FEAALN COc1cc2[nH]c(=S)n(CCCN3CCCC3=O)c(=O)c2cc1OC ZINC000002204657 204028621 /nfs/dbraw/zinc/02/86/21/204028621.db2.gz SEAANJSJLCKMSI-UHFFFAOYSA-N 0 2 363.439 2.089 50 0 FEAALN COc1ccc(Cl)cc1C(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000008708843 204339883 /nfs/dbraw/zinc/33/98/83/204339883.db2.gz QOKYCWHKLMKIRR-UHFFFAOYSA-N 0 2 365.817 2.494 50 0 FEAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 ZINC000009002283 204351936 /nfs/dbraw/zinc/35/19/36/204351936.db2.gz DHEIQQHTXGTAQS-UHFFFAOYSA-N 0 2 354.409 2.294 50 0 FEAALN Cc1nnnn1-c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1 ZINC000041616241 205090869 /nfs/dbraw/zinc/09/08/69/205090869.db2.gz YRRYZZFVWCRMFV-UHFFFAOYSA-N 0 2 351.338 2.050 50 0 FEAALN COc1ccc(OC)c([C@@H](C(=O)[O-])N2CC[NH+](Cc3ccncc3)CC2)c1 ZINC000095384572 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