smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC([O-])=NC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000003484837 204009651 /nfs/dbraw/zinc/00/96/51/204009651.db2.gz CDNBRQNNGCNEIC-UHFFFAOYSA-N -1 3 383.356 2.182 50 10 GECAHM CCOC(=O)[N-]C(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000003484837 204009657 /nfs/dbraw/zinc/00/96/57/204009657.db2.gz CDNBRQNNGCNEIC-UHFFFAOYSA-N -1 3 383.356 2.182 50 10 GECAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCc1ccc(N(C)C)cc1 ZINC000009528465 204314338 /nfs/dbraw/zinc/31/43/38/204314338.db2.gz IXZLNABNIQGHNE-KRWDZBQOSA-N -1 3 395.550 2.433 50 10 GECAHM COc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)cc(OC)c1[O-] ZINC000004825844 204079730 /nfs/dbraw/zinc/07/97/30/204079730.db2.gz BDSIMDPEOULINC-SIGQQKMXSA-N -1 3 378.435 2.349 50 10 GECAHM O=C(NN1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S)c1ccc([O-])cc1 ZINC000005346384 204126561 /nfs/dbraw/zinc/12/65/61/204126561.db2.gz VTHGARSTIHQKIO-RIYZIHGNSA-N -1 3 388.426 2.350 50 10 GECAHM Cc1ccc2c(c1)/C(=C1\SC(=S)N([N-]C(=O)c3ccncc3)C1=O)C(=O)N2 ZINC000038166610 205035194 /nfs/dbraw/zinc/03/51/94/205035194.db2.gz DTJABVKVEHHHQL-BUHFOSPRSA-N -1 3 396.453 2.259 50 10 GECAHM COc1cc(/C=C2/SC(=S)N(CCO)C2=O)cc(Br)c1[O-] ZINC000082087382 205079191 /nfs/dbraw/zinc/07/91/91/205079191.db2.gz PWBQFWFINWHAEJ-UXBLZVDNSA-N -1 3 390.280 2.357 50 10 GECAHM COc1ccc(F)cc1S(=O)(=O)[N-]Cc1ccc(N2CCOCC2)cc1 ZINC000065362518 205229998 /nfs/dbraw/zinc/22/99/98/205229998.db2.gz INVMOOJBACSDDY-UHFFFAOYSA-N -1 3 380.441 2.149 50 10 GECAHM COCCNC(C)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC ZINC000004736914 204070832 /nfs/dbraw/zinc/07/08/32/204070832.db2.gz VGNGAVZPSZADAR-WJDWOHSUSA-N -1 3 388.449 2.072 50 10 GECAHM O=C1N[C@H](c2ccccc2O)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000011859240 204357556 /nfs/dbraw/zinc/35/75/56/204357556.db2.gz OTFWNMJGGXWYHG-VBQJREDUSA-N -1 3 380.322 2.496 50 10 GECAHM COc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4ccc([O-])cn4)C3)CC2)cc1 ZINC000072156477 136167085 /nfs/dbraw/zinc/16/70/85/136167085.db2.gz FNEKYJOLEOHLOL-GOSISDBHSA-N -1 3 396.491 2.223 50 10 GECAHM CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1[O-] ZINC000001176835 570254433 /nfs/dbraw/zinc/25/44/33/570254433.db2.gz YULGMBOTKJLTAQ-UHFFFAOYSA-N -1 3 399.266 2.152 50 10 GECAHM COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4ncccc4[O-])C3)CC2)cc1 ZINC000072169325 136167543 /nfs/dbraw/zinc/16/75/43/136167543.db2.gz TXYVNDRVACIGBT-SFHVURJKSA-N -1 3 396.491 2.223 50 10 GECAHM COc1ccc2ccc([O-])c(CN3CCN(C(=O)N4CCOCC4)CC3)c2c1 ZINC000012914223 570292012 /nfs/dbraw/zinc/29/20/12/570292012.db2.gz RRHSSLRXSOUTPP-UHFFFAOYSA-N -1 3 385.464 2.124 50 10 GECAHM N=C1/C(=C/c2ccc([O-])cc2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN21 ZINC000005120290 570420534 /nfs/dbraw/zinc/42/05/34/570420534.db2.gz IWGKVLNNLKHHAR-NXHHHXCLSA-N -1 3 383.433 2.024 50 10 GECAHM CCCCN1C(=O)[C@@H]2[C@H](c3ccccc3[O-])[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]2C1=O ZINC000245257194 570434902 /nfs/dbraw/zinc/43/49/02/570434902.db2.gz WTQZZTGGLKXCSY-DLRJPAPCSA-N -1 3 388.464 2.307 50 10 GECAHM CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000013139992 570748930 /nfs/dbraw/zinc/74/89/30/570748930.db2.gz NTAYQQFNWIOEMY-FBAVSBLXSA-N -1 3 394.427 2.071 50 10 GECAHM CC[C@]1(O)C[C@H](O)c2c([O-])c3c(cc2[C@H]1C(=O)OC)C(=O)c1ccccc1C3=O ZINC000102100711 570841082 /nfs/dbraw/zinc/84/10/82/570841082.db2.gz JMBNMZNXXIBRQB-JKXTWKSPSA-N -1 3 396.395 2.002 50 10 GECAHM CC[C@]1(O)C[C@@H](O)c2c([O-])c3c(cc2[C@H]1C(=O)OC)C(=O)c1ccccc1C3=O ZINC000102100703 570841104 /nfs/dbraw/zinc/84/11/04/570841104.db2.gz JMBNMZNXXIBRQB-UVQUFPMPSA-N -1 3 396.395 2.002 50 10 GECAHM CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc([O-])cc3)C(=N)N21 ZINC000004971142 204098611 /nfs/dbraw/zinc/09/86/11/204098611.db2.gz KVUZIZSPNKZDKY-FOVKKDFOSA-N -1 3 392.462 2.040 50 10 GECAHM COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4ccc([O-])cn4)C3)CC2)cc1 ZINC000072156479 136167045 /nfs/dbraw/zinc/16/70/45/136167045.db2.gz FNEKYJOLEOHLOL-SFHVURJKSA-N -1 3 396.491 2.223 50 10 GECAHM Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccccc1Br ZINC000097513847 531935245 /nfs/dbraw/zinc/93/52/45/531935245.db2.gz GPWNEDUQSJIQFB-OYGDSYQHSA-N -1 3 398.282 2.150 50 10 GECAHM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]Cc2ccc3c(c2)CCCN3C)c1 ZINC000058511061 536721976 /nfs/dbraw/zinc/72/19/76/536721976.db2.gz BIKFBWPHFQAVPS-UHFFFAOYSA-N -1 3 392.452 2.473 50 10 GECAHM Cn1cccc1/C=C1\SC(=S)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000013758146 570675871 /nfs/dbraw/zinc/67/58/71/570675871.db2.gz MKUYEZWFBCLHNM-LCYFTJDESA-N -1 3 388.430 2.480 50 10 GECAHM COc1ccc(N2CCN(C(=O)c3ccc([N-]S(C)(=O)=O)cc3)CC2)cc1 ZINC000004757021 524418681 /nfs/dbraw/zinc/41/86/81/524418681.db2.gz GWUBIFVBXHSTJE-UHFFFAOYSA-N -1 3 389.477 2.029 50 10 GECAHM Cc1ccc2c(c1)/C(=C1/SC(=S)N([N-]C(=O)c3ccncc3)C1=O)C(=O)N2 ZINC000001797076 570425423 /nfs/dbraw/zinc/42/54/23/570425423.db2.gz DTJABVKVEHHHQL-YPKPFQOOSA-N -1 3 396.453 2.259 50 10 GECAHM CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000169712770 570631497 /nfs/dbraw/zinc/63/14/97/570631497.db2.gz YLERWQOEHNKWDH-LHUKNYEISA-N -1 3 380.400 2.076 50 10 GECAHM Cn1cccc1/C=C1/SC(=S)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000001778873 570812548 /nfs/dbraw/zinc/81/25/48/570812548.db2.gz MKUYEZWFBCLHNM-UKTHLTGXSA-N -1 3 388.430 2.480 50 10 GECAHM Cc1cc(NS(=O)(=O)N(C)C)c(C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000000851072 531501035 /nfs/dbraw/zinc/50/10/35/531501035.db2.gz NPAHUVSSZJBMBL-UHFFFAOYSA-N -1 3 383.495 2.323 50 10 GECAHM CC(C)CCNC(=O)c1coc(CN2CCN(Cc3ccccc3[O-])CC2)n1 ZINC000034678259 570294420 /nfs/dbraw/zinc/29/44/20/570294420.db2.gz MSTWVILITBFZAF-UHFFFAOYSA-N -1 3 386.496 2.474 50 10 GECAHM COc1ccc(N2CCN(CCCNC(=O)c3cc(OC)ccc3[O-])CC2)cc1 ZINC000032903936 570902863 /nfs/dbraw/zinc/90/28/63/570902863.db2.gz RGKJWHFXZZMHPD-UHFFFAOYSA-N -1 3 399.491 2.352 50 10 GECAHM CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1[O-])[NH2+][C@]2(CC(C)C)C(=O)[O-] ZINC000230013518 209004740 /nfs/dbraw/zinc/00/47/40/209004740.db2.gz WTQZZTGGLKXCSY-IAGYGMIVSA-N -1 3 388.464 2.307 50 10 GECAHM Cc1[n-]n([C@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccccc1Br ZINC000013654238 209006252 /nfs/dbraw/zinc/00/62/52/209006252.db2.gz GPWNEDUQSJIQFB-LCFDYFRESA-N -1 3 398.282 2.150 50 10 GECAHM CCOCCCNC(C)=c1c(=O)n(-c2ccc(F)cc2)[n-]c1=CC(=O)OC ZINC000004999631 570423014 /nfs/dbraw/zinc/42/30/14/570423014.db2.gz AVCNKMULZVPRMM-AQTBWJFISA-N -1 3 377.416 2.382 50 10 GECAHM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)ccc1O ZINC000013655672 570767250 /nfs/dbraw/zinc/76/72/50/570767250.db2.gz WUQSUTWAOKZXAK-ZROIWOOFSA-N -1 3 387.442 2.342 50 10 GECAHM Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc([O-])cs3)CC2)c1 ZINC000101044073 570788337 /nfs/dbraw/zinc/78/83/37/570788337.db2.gz ROFAYQKOFYVTMQ-UHFFFAOYSA-N -1 3 380.491 2.217 50 10 GECAHM CCOC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000000664404 206314779 /nfs/dbraw/zinc/31/47/79/206314779.db2.gz RFICUENEKHNZCX-UHFFFAOYSA-N -1 3 379.390 2.158 50 10 GECAHM CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CCCCC3)C2=O)cc1 ZINC000019994566 207172763 /nfs/dbraw/zinc/17/27/63/207172763.db2.gz XMPLKDWSGKUJPH-NBVRZTHBSA-N -1 3 384.480 2.352 50 10 GECAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005098858 570416204 /nfs/dbraw/zinc/41/62/04/570416204.db2.gz QKWCMAIVBXBORH-KRWDZBQOSA-N -1 3 395.500 2.482 50 10 GECAHM O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)[N-]C1=NCCS1 ZINC000004263553 531512116 /nfs/dbraw/zinc/51/21/16/531512116.db2.gz VRQKRSPYKXSCBX-PKNBQFBNSA-N -1 3 381.504 2.480 50 10 GECAHM COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C ZINC000000813996 206323905 /nfs/dbraw/zinc/32/39/05/206323905.db2.gz GSIOEWIRVRVTKA-UHFFFAOYSA-N -1 3 379.390 2.076 50 10 GECAHM O=C(c1cccc(O)c1[O-])N1CCC2(CCC(=O)N(C[C@H]3CCCO3)C2)CC1 ZINC000091782440 208139392 /nfs/dbraw/zinc/13/93/92/208139392.db2.gz WTGXPEHUQQZDEE-OAHLLOKOSA-N -1 3 388.464 2.122 50 10 GECAHM O=C1[N-]C(=O)N(c2cccc3ccccc32)C(=O)C1=CNCCN1CCCCC1 ZINC000100792330 136196109 /nfs/dbraw/zinc/19/61/09/136196109.db2.gz KXZAAMCDKQZGSV-OBGWFSINSA-N -1 3 392.459 2.382 50 10 GECAHM CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(c1)c(=O)[n-][nH]c2=O ZINC000012605997 570888816 /nfs/dbraw/zinc/88/88/16/570888816.db2.gz KMTKAUDFQGMQFJ-UHFFFAOYSA-N -1 3 392.459 2.479 50 10 GECAHM CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2c(c1)c(=O)[nH][n-]c2=O ZINC000012605997 570888818 /nfs/dbraw/zinc/88/88/18/570888818.db2.gz KMTKAUDFQGMQFJ-UHFFFAOYSA-N -1 3 392.459 2.479 50 10 GECAHM COc1cc(Br)cc(/C=C2/SC(N3CCOCC3)=NC2=O)c1[O-] ZINC000001899622 206394238 /nfs/dbraw/zinc/39/42/38/206394238.db2.gz GDNRHSOQOPFUSE-KPKJPENVSA-N -1 3 399.266 2.466 50 10 GECAHM CN(C)c1ccc([C@H]2[C@@H](S(=O)(=O)[N-]Cc3ccccc3)CON2C)cc1 ZINC000105025067 570913522 /nfs/dbraw/zinc/91/35/22/570913522.db2.gz IXYXABYOUUTKPQ-OALUTQOASA-N -1 3 375.494 2.159 50 10 GECAHM CCCS(=O)(=O)N1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000019525178 207127890 /nfs/dbraw/zinc/12/78/90/207127890.db2.gz PAPAMSAUJYNJSP-UHFFFAOYSA-N -1 3 377.304 2.012 50 10 GECAHM COc1cc([C@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)cc(O)c1O ZINC000095473366 208191504 /nfs/dbraw/zinc/19/15/04/208191504.db2.gz FRMMTJMNTQGLMD-LLVKDONJSA-N -1 3 375.381 2.071 50 10 GECAHM O=C1N[C@H](c2ccccc2O)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000004269821 570364447 /nfs/dbraw/zinc/36/44/47/570364447.db2.gz OTFWNMJGGXWYHG-JJRVBVJISA-N -1 3 380.322 2.496 50 10 GECAHM CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000245237238 206281797 /nfs/dbraw/zinc/28/17/97/206281797.db2.gz YLERWQOEHNKWDH-WOYCLPQFSA-N -1 3 380.400 2.076 50 10 GECAHM COc1cc2c(cc1[C@@H](c1cc3c(cc1[O-])OCO3)N1CCOCC1)OCO2 ZINC000015109924 207047917 /nfs/dbraw/zinc/04/79/17/207047917.db2.gz WVQXCMGRXKRVRF-HXUWFJFHSA-N -1 3 387.388 2.280 50 10 GECAHM COc1cc(Br)cc(CN2CCN(c3ncccn3)CC2)c1[O-] ZINC000023281365 207272240 /nfs/dbraw/zinc/27/22/40/207272240.db2.gz BOYYZPFWQQQUAH-UHFFFAOYSA-N -1 3 379.258 2.276 50 10 GECAHM COc1cc([C@@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)cc(O)c1O ZINC000095473365 208189916 /nfs/dbraw/zinc/18/99/16/208189916.db2.gz FRMMTJMNTQGLMD-NSHDSACASA-N -1 3 375.381 2.071 50 10 GECAHM O=C(NN1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S)c1cccc([O-])c1 ZINC000005346886 570561468 /nfs/dbraw/zinc/56/14/68/570561468.db2.gz HJJRMMLARFAWKI-VGOFMYFVSA-N -1 3 388.426 2.350 50 10 GECAHM Cn1cccc1/C=C1/SC(=S)N([N-]C(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000001758327 206391424 /nfs/dbraw/zinc/39/14/24/206391424.db2.gz WRQWHLNFRYPROV-UKTHLTGXSA-N -1 3 388.430 2.480 50 10 GECAHM CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000015277569 207049352 /nfs/dbraw/zinc/04/93/52/207049352.db2.gz YLERWQOEHNKWDH-WCLQXYBISA-N -1 3 380.400 2.076 50 10 GECAHM O=C1[N-]C(=O)N(c2cccc3ccccc32)C(=O)C1=CNCCN1CCCCC1 ZINC000019359235 207117569 /nfs/dbraw/zinc/11/75/69/207117569.db2.gz KXZAAMCDKQZGSV-SDXDJHTJSA-N -1 3 392.459 2.382 50 10 GECAHM CC(=O)Oc1cc([O-])ccc1C1=NN(C(C)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000021091574 207225446 /nfs/dbraw/zinc/22/54/46/207225446.db2.gz GQYQDWDUAZIXPN-GOSISDBHSA-N -1 3 385.332 2.465 50 10 GECAHM CN(C)c1ccc([C@H]2[C@H](S(=O)(=O)[N-]Cc3ccccc3)CON2C)cc1 ZINC000034669258 570293001 /nfs/dbraw/zinc/29/30/01/570293001.db2.gz IXYXABYOUUTKPQ-MOPGFXCFSA-N -1 3 375.494 2.159 50 10 GECAHM CN(C)c1ccc([C@@H]2[C@H](S(=O)(=O)[N-]Cc3ccccc3)CON2C)cc1 ZINC000034669256 570293081 /nfs/dbraw/zinc/29/30/81/570293081.db2.gz IXYXABYOUUTKPQ-RTBURBONSA-N -1 3 375.494 2.159 50 10 GECAHM COc1ccc(N2CCN(CCCNC(=O)c3cccc(OC)c3[O-])CC2)cc1 ZINC000032845465 570395817 /nfs/dbraw/zinc/39/58/17/570395817.db2.gz IWONNWAMXUNMPZ-UHFFFAOYSA-N -1 3 399.491 2.352 50 10 GECAHM O=C1N[C@H](c2ccccc2O)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000170620753 570788778 /nfs/dbraw/zinc/78/87/78/570788778.db2.gz OTFWNMJGGXWYHG-CPUCHLNUSA-N -1 3 380.322 2.496 50 10 GECAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCc1ccc(N(C)C)cc1 ZINC000009528466 209833480 /nfs/dbraw/zinc/83/34/80/209833480.db2.gz IXZLNABNIQGHNE-QGZVFWFLSA-N -1 3 395.550 2.433 50 10 GECAHM CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000252265597 209218062 /nfs/dbraw/zinc/21/80/62/209218062.db2.gz NTAYQQFNWIOEMY-AYMMHLMVSA-N -1 3 394.427 2.071 50 10 GECAHM Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccccc1Br ZINC000013654236 211961160 /nfs/dbraw/zinc/96/11/60/211961160.db2.gz GPWNEDUQSJIQFB-HQQGHWSLSA-N -1 3 398.282 2.150 50 10 GECAHM COc1cccc(CN2CCN(Cc3ccc(OC)cc3[O-])C[C@@H]2CCO)c1 ZINC000020995324 210373635 /nfs/dbraw/zinc/37/36/35/210373635.db2.gz HVTJMRBHHXVNPZ-IBGZPJMESA-N -1 3 386.492 2.478 50 10 GECAHM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNCCN3CCCCC3)C2=O)c(C)c1 ZINC000019996881 210309871 /nfs/dbraw/zinc/30/98/71/210309871.db2.gz ZFOPPYYVABYGRD-LGMDPLHJSA-N -1 3 384.480 2.154 50 10 GECAHM CC(=O)c1cccc(N=Cc2c(C)[n-]n(-c3ccc4nnc(C)n4n3)c2=O)c1 ZINC000036358425 570639365 /nfs/dbraw/zinc/63/93/65/570639365.db2.gz ZQIAJGHWNWVGPS-MHWRWJLKSA-N -1 3 375.392 2.354 50 10 GECAHM O=C1[N-]C(=S)N(c2ccccc2Cl)C(=O)C1=CNCCN1CCCCC1 ZINC000020024668 210313174 /nfs/dbraw/zinc/31/31/74/210313174.db2.gz LAVCHFSLJIYDRC-OUKQBFOZSA-N -1 3 392.912 2.047 50 10 GECAHM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)C1=CNCCN1CCCCC1 ZINC000019359837 210244387 /nfs/dbraw/zinc/24/43/87/210244387.db2.gz PKCWPOODPFTVHC-NTCAYCPXSA-N -1 3 392.912 2.047 50 10 GECAHM CCN1C(=O)C(=Cc2cc(Br)c([O-])c(OC)c2)C(=O)N(CC)C1=O ZINC000002773332 209383231 /nfs/dbraw/zinc/38/32/31/209383231.db2.gz LLEPYYNSQSCJNS-UHFFFAOYSA-N -1 3 397.225 2.377 50 10 GECAHM Cn1c2cc(-c3cccnc3)c([O-])c3c2c(c1CN1CCOCC1)C(=O)N(C)C3 ZINC000085392398 211176069 /nfs/dbraw/zinc/17/60/69/211176069.db2.gz NDERJJDIVOVQAM-UHFFFAOYSA-N -1 3 392.459 2.364 50 10 GECAHM COc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4ncccc4[O-])C3)CC2)cc1 ZINC000072169324 136167466 /nfs/dbraw/zinc/16/74/66/136167466.db2.gz TXYVNDRVACIGBT-GOSISDBHSA-N -1 3 396.491 2.223 50 10 GECAHM CCCCN1C(=O)[N-]C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C1=O ZINC000020024933 210313049 /nfs/dbraw/zinc/31/30/49/210313049.db2.gz SVSPEYGLHMFUNK-JXAWBTAJSA-N -1 3 384.480 2.003 50 10 GECAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2cccs2)N2CCOCC2)cc1 ZINC000022666034 210420257 /nfs/dbraw/zinc/42/02/57/210420257.db2.gz SDYIYBIAFPFRON-QGZVFWFLSA-N -1 3 395.550 2.166 50 10 GECAHM O=C(NCc1ccco1)c1coc(CN2CCN(Cc3ccccc3[O-])CC2)n1 ZINC000034677958 570294471 /nfs/dbraw/zinc/29/44/71/570294471.db2.gz VCOZGKSTXXJIJY-UHFFFAOYSA-N -1 3 396.447 2.221 50 10 GECAHM O=C(NN1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S)c1ccccc1[O-] ZINC000005345348 570560567 /nfs/dbraw/zinc/56/05/67/570560567.db2.gz KYZLHJUAYNVQJC-RIYZIHGNSA-N -1 3 388.426 2.350 50 10 GECAHM CC(=O)Nc1ccc(-n2c(C)ccc2C)c(C(=O)NCCc2cc(=O)[n-]cn2)c1 ZINC000023251191 570352579 /nfs/dbraw/zinc/35/25/79/570352579.db2.gz FBOGQKGUYQLQTJ-UHFFFAOYSA-N -1 3 393.447 2.108 50 10 GECAHM COc1cc(/C=C2/SC(N3CCOCC3)=NC2=O)cc(Br)c1[O-] ZINC000002421281 209362874 /nfs/dbraw/zinc/36/28/74/209362874.db2.gz KFEJDAAJKNGLHJ-XYOKQWHBSA-N -1 3 399.266 2.466 50 10 GECAHM CCCN(CCC)C(=O)CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21 ZINC000021537318 210384888 /nfs/dbraw/zinc/38/48/88/210384888.db2.gz QPFYLEOUIBQMKN-UHFFFAOYSA-N -1 3 375.454 2.418 50 10 GECAHM O=C(c1ccncc1)n1[n-]c(-c2ccccc2[O-])c(C[NH+]2CCCCC2)c1=O ZINC000005717190 570452563 /nfs/dbraw/zinc/45/25/63/570452563.db2.gz KEWDPHSWHUFBEU-KRWDZBQOSA-N -1 3 378.432 2.276 50 10 GECAHM CC[C@]1(O)C[C@@H](O)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1ccccc1C3=O ZINC000006667728 570527226 /nfs/dbraw/zinc/52/72/26/570527226.db2.gz JMBNMZNXXIBRQB-SRVWHDFXSA-N -1 3 396.395 2.002 50 10 GECAHM COc1ccc(F)cc1S(=O)(=O)[N-]Cc1ccc(N2CCN(C)CC2)cc1 ZINC000065362145 570759705 /nfs/dbraw/zinc/75/97/05/570759705.db2.gz ZVBOYKBWQGSZDR-UHFFFAOYSA-N -1 3 393.484 2.065 50 10 GECAHM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)ccc1O ZINC000012733633 221222382 /nfs/dbraw/zinc/22/23/82/221222382.db2.gz RKUWEWZKESOTDY-ZSOIEALJSA-N -1 3 387.442 2.342 50 10 GECAHM COCCNC(C)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC ZINC000101834093 570285438 /nfs/dbraw/zinc/28/54/38/570285438.db2.gz VGNGAVZPSZADAR-LFIBNONCSA-N -1 3 388.449 2.072 50 10 GECAHM CCOc1ccc([O-])c([C@@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)c1 ZINC000008776427 221058005 /nfs/dbraw/zinc/05/80/05/221058005.db2.gz OOEHTAKVZPAYSN-GOSISDBHSA-N -1 3 395.419 2.398 50 10 GECAHM O=S(=O)(N1CCCC1)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000026626490 570427578 /nfs/dbraw/zinc/42/75/78/570427578.db2.gz CRQTYLFPSJNHFX-UHFFFAOYSA-N -1 3 375.494 2.004 50 10 GECAHM CN(C)c1ccc(CNC(=O)c2sccc2S(=O)(=O)[N-]C2CC2)cc1 ZINC000028963597 570466846 /nfs/dbraw/zinc/46/68/46/570466846.db2.gz WDPPDDTXFWBAFU-UHFFFAOYSA-N -1 3 379.507 2.185 50 10 GECAHM CN(C)c1ccc([C@@H]2[C@@H](S(=O)(=O)[N-]Cc3ccccc3)CON2C)cc1 ZINC000105025069 570913222 /nfs/dbraw/zinc/91/32/22/570913222.db2.gz IXYXABYOUUTKPQ-RBUKOAKNSA-N -1 3 375.494 2.159 50 10 GECAHM Cn1cccc1/C=C1\SC(=S)N([N-]C(=O)c2cccc([N+](=O)[O-])c2)C1=O ZINC000013778132 221288549 /nfs/dbraw/zinc/28/85/49/221288549.db2.gz WRQWHLNFRYPROV-LCYFTJDESA-N -1 3 388.430 2.480 50 10 GECAHM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNCCN3CCCCC3)C2=O)c(C)c1 ZINC000100776389 136195981 /nfs/dbraw/zinc/19/59/81/136195981.db2.gz ZFOPPYYVABYGRD-GHRIWEEISA-N -1 3 384.480 2.154 50 10 GECAHM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNCCN1CCCCC1 ZINC000019996877 570234622 /nfs/dbraw/zinc/23/46/22/570234622.db2.gz MILMWTXDAMDQBV-NTCAYCPXSA-N -1 3 392.912 2.047 50 10 GECAHM COc1cccc(CN2CCN(Cc3ccc(OC)cc3[O-])C[C@H]2CCO)c1 ZINC000104401818 570257671 /nfs/dbraw/zinc/25/76/71/570257671.db2.gz HVTJMRBHHXVNPZ-LJQANCHMSA-N -1 3 386.492 2.478 50 10 GECAHM O=C(NN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1cccc([O-])c1 ZINC000002452551 570287697 /nfs/dbraw/zinc/28/76/97/570287697.db2.gz OUFODYCVMGVEJG-YPKPFQOOSA-N -1 3 397.437 2.261 50 10 GECAHM O=C1N[C@H](c2ccccc2O)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000004269822 570364514 /nfs/dbraw/zinc/36/45/14/570364514.db2.gz OTFWNMJGGXWYHG-CKEIUWERSA-N -1 3 380.322 2.496 50 10 GECAHM O=C(c1nnc2ccccc2c1[O-])N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000117975615 570373420 /nfs/dbraw/zinc/37/34/20/570373420.db2.gz RYRLXGXGNQDVIH-OAHLLOKOSA-N -1 3 379.416 2.450 50 10 GECAHM O=C([N-]N1C(=O)/C(=C/c2ccc3c(c2)OCCO3)SC1=S)c1ccncc1 ZINC000010232934 221099403 /nfs/dbraw/zinc/09/94/03/221099403.db2.gz NYFYTELPUOUOMJ-GDNBJRDFSA-N -1 3 399.453 2.399 50 10 GECAHM Cc1[n-]n([C@H]2CCS(=O)(=O)C2)c(=O)c1C=Nc1ccccc1Br ZINC000097513848 222444715 /nfs/dbraw/zinc/44/47/15/222444715.db2.gz GPWNEDUQSJIQFB-SERMCNLOSA-N -1 3 398.282 2.150 50 10 GECAHM CCCCN1C(=O)[C@@H]2[C@H](c3ccccc3[O-])[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]2C1=O ZINC000245257195 212133726 /nfs/dbraw/zinc/13/37/26/212133726.db2.gz WTQZZTGGLKXCSY-GRXQJBFDSA-N -1 3 388.464 2.307 50 10 GECAHM COc1cc2c(cc1[C@H](c1cc3c(cc1[O-])OCO3)N1CCOCC1)OCO2 ZINC000015109921 221334203 /nfs/dbraw/zinc/33/42/03/221334203.db2.gz WVQXCMGRXKRVRF-FQEVSTJZSA-N -1 3 387.388 2.280 50 10 GECAHM Cn1cc([C@H]2CC(c3ccccc3[O-])=NN2c2ccc(S(N)(=O)=O)cc2)cn1 ZINC000095101222 222330320 /nfs/dbraw/zinc/33/03/20/222330320.db2.gz HZPAWQRWNNSSSE-GOSISDBHSA-N -1 3 397.460 2.129 50 10 GECAHM CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000169294512 570477482 /nfs/dbraw/zinc/47/74/82/570477482.db2.gz NTAYQQFNWIOEMY-IDVKNYFZSA-N -1 3 394.427 2.071 50 10 GECAHM CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1[O-])[NH2+][C@@]2(CC(C)C)C(=O)[O-] ZINC000019848920 570225682 /nfs/dbraw/zinc/22/56/82/570225682.db2.gz WTQZZTGGLKXCSY-NWZZKEMCSA-N -1 3 388.464 2.307 50 10 GECAHM CC(=O)Oc1cc([O-])ccc1C1=NN(C(C)=O)[C@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000021091577 221525873 /nfs/dbraw/zinc/52/58/73/221525873.db2.gz GQYQDWDUAZIXPN-SFHVURJKSA-N -1 3 385.332 2.465 50 10 GECAHM O=C(c1nnc2ccccc2c1[O-])N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000117975612 570373376 /nfs/dbraw/zinc/37/33/76/570373376.db2.gz RYRLXGXGNQDVIH-HNNXBMFYSA-N -1 3 379.416 2.450 50 10 GECAHM CCCCN1C(=O)[N-]C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C1=O ZINC000100794121 570447700 /nfs/dbraw/zinc/44/77/00/570447700.db2.gz SVSPEYGLHMFUNK-NBVRZTHBSA-N -1 3 384.480 2.003 50 10 GECAHM N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(c3ccc([O-])cc3)=NN21 ZINC000005442994 570594922 /nfs/dbraw/zinc/59/49/22/570594922.db2.gz FKGLDYLQFIXPLH-CRKOOCFNSA-N -1 3 380.385 2.471 50 10 GECAHM CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000252265598 212134301 /nfs/dbraw/zinc/13/43/01/212134301.db2.gz NTAYQQFNWIOEMY-FOUBCARRSA-N -1 3 394.427 2.071 50 10 GECAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005098857 570416104 /nfs/dbraw/zinc/41/61/04/570416104.db2.gz QKWCMAIVBXBORH-QGZVFWFLSA-N -1 3 395.500 2.482 50 10 GECAHM N=C1/C(=C\c2ccc([O-])cc2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21 ZINC000005112125 570420020 /nfs/dbraw/zinc/42/00/20/570420020.db2.gz BRDPHEIXJFRQCD-KPZJPCGCSA-N -1 3 397.460 2.414 50 10 GECAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cccs2)N2CCOCC2)cc1 ZINC000022666042 570488222 /nfs/dbraw/zinc/48/82/22/570488222.db2.gz SDYIYBIAFPFRON-KRWDZBQOSA-N -1 3 395.550 2.166 50 10 GECAHM CC[C@]1(O)C[C@H](O)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1ccccc1C3=O ZINC000006667726 570527181 /nfs/dbraw/zinc/52/71/81/570527181.db2.gz JMBNMZNXXIBRQB-ORHBMQHOSA-N -1 3 396.395 2.002 50 10 GECAHM Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2cccc3c2C(=O)c2ccccc2C3=O)n1 ZINC000004476135 570794374 /nfs/dbraw/zinc/79/43/74/570794374.db2.gz KDJSXMAVIGMNQO-UHFFFAOYSA-N -1 3 376.328 2.356 50 10 GECAHM O=C(c1cccc(O)c1[O-])N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1 ZINC000091782438 571030716 /nfs/dbraw/zinc/03/07/16/571030716.db2.gz WTGXPEHUQQZDEE-HNNXBMFYSA-N -1 3 388.464 2.122 50 10 GECAHM