smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)c3ccc(F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000033557478 524691574 /nfs/dbraw/zinc/69/15/74/524691574.db2.gz CETDFCBLZJIGSA-UCQKPKSFSA-N -1 1 458.471 4.379 40 30 JIEBMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)/N=C3\N=C4C=CC=CN4Cc4ccccc43)c2)cc1 ZINC000006250853 524695415 /nfs/dbraw/zinc/69/54/15/524695415.db2.gz DGDYAUJIIHHLKJ-WCTVFOPTSA-N -1 1 498.564 4.381 40 30 JIEBMM CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(NN=Cc3cccs3)[n-]1)CCCC2 ZINC000020168361 555678872 /nfs/dbraw/zinc/67/88/72/555678872.db2.gz HROBAHNNYYKCGC-UFFVCSGVSA-N -1 1 490.636 4.160 40 30 JIEBMM C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000027390761 556277671 /nfs/dbraw/zinc/27/76/71/556277671.db2.gz DIDUYKDUACUJQC-UHFFFAOYSA-N -1 1 463.559 4.272 40 30 JIEBMM COc1ccc(N2C(=O)C(=N[N-]c3ccccc3Cl)C(=O)N(c3ccccc3OC)C2=S)cc1 ZINC000104138276 569841793 /nfs/dbraw/zinc/84/17/93/569841793.db2.gz CNPXSAXWXZDAFM-SZXQPVLSSA-N -1 1 494.960 4.490 40 30 JIEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 ZINC000225747318 570019584 /nfs/dbraw/zinc/01/95/84/570019584.db2.gz GMRSNOAURSIKFI-UHFFFAOYSA-N -1 1 452.557 4.477 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C(=O)[N-]C1=S ZINC000408901964 570068875 /nfs/dbraw/zinc/06/88/75/570068875.db2.gz CZZGJSQAWNWJBQ-MFKUBSTISA-N -1 1 496.592 4.358 40 30 JIEBMM N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2Cl)cc1 ZINC000226080353 570036482 /nfs/dbraw/zinc/03/64/82/570036482.db2.gz WVMGXABLQLJDGD-UHFFFAOYSA-N -1 1 455.923 4.224 40 30 JIEBMM COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1OCC(=O)[O-] ZINC000409068557 570117310 /nfs/dbraw/zinc/11/73/10/570117310.db2.gz HDCZISFXKAJMFB-QPJQQBGISA-N -1 1 492.204 4.294 40 30 JIEBMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCc1ccc(C#N)cc1 ZINC000409328892 570203199 /nfs/dbraw/zinc/20/31/99/570203199.db2.gz BXLSUCIOYVMHPV-PXNMLYILSA-N -1 1 461.362 4.397 40 30 JIEBMM O=C([N-][C@@](C=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C(F)(F)F)C(F)(F)F ZINC000015356859 526987291 /nfs/dbraw/zinc/98/72/91/526987291.db2.gz YFIJKUWKYYOVMD-AUCHCSMNSA-N -1 1 493.320 4.427 40 30 JIEBMM COc1ccc(N2C(=O)C(=N[N-]c3ccccc3OC)C(=O)N(c3ccc(C)cc3)C2=S)cc1 ZINC000104142306 569841904 /nfs/dbraw/zinc/84/19/04/569841904.db2.gz XXAQEKALAMKVCS-QYQHSDTDSA-N -1 1 474.542 4.145 40 30 JIEBMM CN(C)c1nc(N=NCc2ccc(-c3ccc(C(=O)[O-])cc3)o2)nc(Nc2ccc(F)cc2)n1 ZINC000408721308 570026844 /nfs/dbraw/zinc/02/68/44/570026844.db2.gz OJNFQEUKWXLXFY-DHRITJCHSA-N -1 1 461.457 4.225 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902700 570069518 /nfs/dbraw/zinc/06/95/18/570069518.db2.gz QDSBMRXTZZAIOT-WOJGMQOQSA-N -1 1 470.978 4.439 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)[N-]C1=S ZINC000408903809 570070180 /nfs/dbraw/zinc/07/01/80/570070180.db2.gz ZTPRJSFDTONFHR-OQLLNIDSSA-N -1 1 477.369 4.394 40 30 JIEBMM CCOc1ccc(N2C(=O)C(=N[N-]c3ccccc3OC)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000104142295 569841991 /nfs/dbraw/zinc/84/19/91/569841991.db2.gz VVNJBMKXFVNFKJ-HPNDGRJYSA-N -1 1 474.542 4.227 40 30 JIEBMM CCCCCCCCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000107820649 569857511 /nfs/dbraw/zinc/85/75/11/569857511.db2.gz PICJSHJPWFWESR-UHFFFAOYSA-N -1 1 467.360 4.337 40 30 JIEBMM CCCCCCCCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000107820649 569857512 /nfs/dbraw/zinc/85/75/12/569857512.db2.gz PICJSHJPWFWESR-UHFFFAOYSA-N -1 1 467.360 4.337 40 30 JIEBMM C=CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 ZINC000225747281 570019564 /nfs/dbraw/zinc/01/95/64/570019564.db2.gz MZOIYAHHCMDGJC-UHFFFAOYSA-N -1 1 452.557 4.477 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)[N-]C1=S ZINC000408901970 570068912 /nfs/dbraw/zinc/06/89/12/570068912.db2.gz DBLVUFVXIXKJAV-OVCLIPMQSA-N -1 1 492.340 4.293 40 30 JIEBMM CC(=NNc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[n-]1)c1ccc([N+](=O)[O-])cc1 ZINC000058978770 195386837 /nfs/dbraw/zinc/38/68/37/195386837.db2.gz LREAHCKTRPWZRS-OPEKNORGSA-N -1 1 495.443 4.178 40 30 JIEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NCc1ccc2c(c1)OCO2 ZINC000012532985 556004303 /nfs/dbraw/zinc/00/43/03/556004303.db2.gz YDIDCTVKNFBXRX-SSDVNMTOSA-N -1 1 474.882 4.224 40 30 JIEBMM C=CCOc1ccc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc1OC ZINC000408634720 569985270 /nfs/dbraw/zinc/98/52/70/569985270.db2.gz WVJKHCXOAKKOKT-JMIUGGIZSA-N -1 1 469.519 4.280 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OC)c2)C(=O)[N-]C1=S ZINC000408902330 570069295 /nfs/dbraw/zinc/06/92/95/570069295.db2.gz HMMATPZEQCBCOB-KGENOOAVSA-N -1 1 458.539 4.240 40 30 JIEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OCC)c1OCc1ccccc1Cl ZINC000408910669 570072432 /nfs/dbraw/zinc/07/24/32/570072432.db2.gz LFCBVAIJSNECKM-LDADJPATSA-N -1 1 470.978 4.303 40 30 JIEBMM COc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc(I)c1[O-] ZINC000408979762 570090609 /nfs/dbraw/zinc/09/06/09/570090609.db2.gz OKGROYBTDKBKGZ-UHFFFAOYSA-N -1 1 457.271 4.497 40 30 JIEBMM CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)c(Br)c1[O-] ZINC000409064715 570115980 /nfs/dbraw/zinc/11/59/80/570115980.db2.gz FLZOSZKNWLZAQU-CNHKJKLMSA-N -1 1 460.082 4.065 40 30 JIEBMM O=C([O-])COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409093906 570125876 /nfs/dbraw/zinc/12/58/76/570125876.db2.gz BNJUUTBQXUZFDO-RREIPUBJSA-N -1 1 452.614 4.426 40 30 JIEBMM C=CCSc1nnc(NC(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc(C)cc3)c2)s1 ZINC000223012483 569896784 /nfs/dbraw/zinc/89/67/84/569896784.db2.gz FNPUXBPFRIAZGK-UHFFFAOYSA-N -1 1 460.606 4.486 40 30 JIEBMM C#CCOc1ccc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])cc1OC ZINC000408632607 569983928 /nfs/dbraw/zinc/98/39/28/569983928.db2.gz RWVDBTKKRMXZNM-ODLFYWEKSA-N -1 1 471.922 4.372 40 30 JIEBMM C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000010315036 555681578 /nfs/dbraw/zinc/68/15/78/555681578.db2.gz DFUPZESBVQWJFH-UHFFFAOYSA-N -1 1 463.559 4.272 40 30 JIEBMM CC1(C)[C@H]2C[C@@H]1CCC2=CN=Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000014358943 555798063 /nfs/dbraw/zinc/79/80/63/555798063.db2.gz DMMOUGSBZRBCMP-PZVVGEJSSA-N -1 1 484.534 4.484 40 30 JIEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1 ZINC000012555847 556041848 /nfs/dbraw/zinc/04/18/48/556041848.db2.gz RRRKVTHSOSUUBI-XIEYBQDHSA-N -1 1 495.561 4.068 40 30 JIEBMM CC1(C)[C@H]2C[C@@H]1CCC2=CN=Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000035402930 569691411 /nfs/dbraw/zinc/69/14/11/569691411.db2.gz DMMOUGSBZRBCMP-ZUNRSLCNSA-N -1 1 484.534 4.484 40 30 JIEBMM C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)s1 ZINC000225702806 570016127 /nfs/dbraw/zinc/01/61/27/570016127.db2.gz NURLZQSMAYPKOE-UHFFFAOYSA-N -1 1 460.606 4.486 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C(=O)[N-]C1=S ZINC000408902711 570069608 /nfs/dbraw/zinc/06/96/08/570069608.db2.gz QHEKQBOZMUTVEP-GZTJUZNOSA-N -1 1 491.794 4.494 40 30 JIEBMM CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Cl)c([O-])c(OC)c2)C1=O ZINC000409055253 570111375 /nfs/dbraw/zinc/11/13/75/570111375.db2.gz YASPJZYZGBMKBD-BOPFTXTBSA-N -1 1 473.934 4.224 40 30 JIEBMM CCOc1cc(/C=N/[O-])cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409076537 570120148 /nfs/dbraw/zinc/12/01/48/570120148.db2.gz AJQANDGSVOMOBM-CAOOACKPSA-N -1 1 473.179 4.107 40 30 JIEBMM COc1ccc(C(C)=NNc2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)c(OC)c1 ZINC000020608314 523362826 /nfs/dbraw/zinc/36/28/26/523362826.db2.gz FLAQQTCACRJQEH-FSJBWODESA-N -1 1 490.383 4.396 40 30 JIEBMM C=CCNC(=O)c1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000020105401 555638727 /nfs/dbraw/zinc/63/87/27/555638727.db2.gz OWQWSFNPOJVTAF-UHFFFAOYSA-N -1 1 469.950 4.309 40 30 JIEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000408902762 570069604 /nfs/dbraw/zinc/06/96/04/570069604.db2.gz RCVVTEXOTBYCGM-KGENOOAVSA-N -1 1 480.561 4.345 40 30 JIEBMM CCCCCCCCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC ZINC000408539333 570191192 /nfs/dbraw/zinc/19/11/92/570191192.db2.gz VNIXTDPAHQAJQY-UHFFFAOYSA-N -1 1 469.401 4.111 40 30 JIEBMM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Br)c1 ZINC000409325028 570201914 /nfs/dbraw/zinc/20/19/14/570201914.db2.gz WARNOBHFGKEQFI-UHFFFAOYSA-N -1 1 465.145 4.462 40 30 JIEBMM C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000059136403 195391720 /nfs/dbraw/zinc/39/17/20/195391720.db2.gz IALIKLFORNMRPD-LFIBNONCSA-N -1 1 484.505 4.088 40 30 JIEBMM COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)Nc2cccc(Cl)c2)[n-]1 ZINC000020258394 555744094 /nfs/dbraw/zinc/74/40/94/555744094.db2.gz UVMDDXCMXYFCOY-ZVBGSRNCSA-N -1 1 495.790 4.406 40 30 JIEBMM CN(C)c1nc(N=NCc2ccc(-c3cccc(C(=O)[O-])c3)o2)nc(Nc2ccc(F)cc2)n1 ZINC000408721284 570026861 /nfs/dbraw/zinc/02/68/61/570026861.db2.gz NVWWRVZDYGIQNF-DHRITJCHSA-N -1 1 461.457 4.225 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408901752 570068797 /nfs/dbraw/zinc/06/87/97/570068797.db2.gz BTPAXVIURJRTFD-GZTJUZNOSA-N -1 1 471.376 4.149 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[N-]C1=S ZINC000408902373 570069304 /nfs/dbraw/zinc/06/93/04/570069304.db2.gz HZRVHGOAOAYFMB-CXUHLZMHSA-N -1 1 477.369 4.394 40 30 JIEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccccc1C#N ZINC000408902439 570069472 /nfs/dbraw/zinc/06/94/72/570069472.db2.gz NQLVCOIPOVPBNK-HYARGMPZSA-N -1 1 487.581 4.077 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(Br)c2)C(=O)[N-]C1=S ZINC000408903709 570070159 /nfs/dbraw/zinc/07/01/59/570070159.db2.gz XAKYTKVEXFPISI-GZTJUZNOSA-N -1 1 471.376 4.149 40 30 JIEBMM COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1 ZINC000021983745 524196562 /nfs/dbraw/zinc/19/65/62/524196562.db2.gz OPIKUGZDONZWIR-UHFFFAOYSA-N -1 1 487.965 4.036 40 30 JIEBMM COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N=C([O-])Nc2ccccc2)cc1 ZINC000021983745 524196566 /nfs/dbraw/zinc/19/65/66/524196566.db2.gz OPIKUGZDONZWIR-UHFFFAOYSA-N -1 1 487.965 4.036 40 30 JIEBMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(F)cc2)cc1OC ZINC000013425483 555399631 /nfs/dbraw/zinc/39/96/31/555399631.db2.gz MARPPHJMQCSZOH-QFIPXVFZSA-N -1 1 471.481 4.066 40 30 JIEBMM CC(=NNc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[n-]1)c1ccc2c(c1)OCO2 ZINC000020159912 555676839 /nfs/dbraw/zinc/67/68/39/555676839.db2.gz NEFUNWJBJGNBOC-KBKYJPHKSA-N -1 1 478.456 4.119 40 30 JIEBMM CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Br)c1[O-] ZINC000036478560 569776199 /nfs/dbraw/zinc/77/61/99/569776199.db2.gz OWOYQCXGVGHGMQ-FXBPXSCXSA-N -1 1 460.082 4.065 40 30 JIEBMM CC1(C)[C@H]2C[C@@H]1C(=CN=Nc1ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc1[N+](=O)[O-])CC2 ZINC000195548139 569873650 /nfs/dbraw/zinc/87/36/50/569873650.db2.gz DMMOUGSBZRBCMP-UREKLIPOSA-N -1 1 484.534 4.484 40 30 JIEBMM CN(C)c1nc(N=NCc2cc(Cl)cc(Br)c2[O-])nc(Nc2ccc(F)cc2)n1 ZINC000408720830 570026526 /nfs/dbraw/zinc/02/65/26/570026526.db2.gz FAZFHKRJHQSGSB-LSFURLLWSA-N -1 1 480.729 4.388 40 30 JIEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC(=O)[O-] ZINC000408851835 570055790 /nfs/dbraw/zinc/05/57/90/570055790.db2.gz GNOVHLNZXGSSQU-GXDHUFHOSA-N -1 1 491.352 4.017 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C(=O)[N-]C1=S ZINC000408902211 570069290 /nfs/dbraw/zinc/06/92/90/570069290.db2.gz LZBZIIKFJIQMLN-LDADJPATSA-N -1 1 471.376 4.149 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4)cc3)c2C)C(=O)[N-]C1=S ZINC000408903351 570069795 /nfs/dbraw/zinc/06/97/95/570069795.db2.gz RJMQQVYOIGEHFA-LFVJCYFKSA-N -1 1 471.582 4.486 40 30 JIEBMM O=S(=O)(Oc1c(Br)cc(/C=N/[O-])cc1Br)c1ccc(Cl)cc1 ZINC000409067222 570116918 /nfs/dbraw/zinc/11/69/18/570116918.db2.gz CASUOBTTZGFABU-REZTVBANSA-N -1 1 469.538 4.441 40 30 JIEBMM C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000408543937 570192279 /nfs/dbraw/zinc/19/22/79/570192279.db2.gz GEOTYZNBUGXZDU-UHFFFAOYSA-N -1 1 463.559 4.272 40 30 JIEBMM COc1cc(/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc(I)c1[O-] ZINC000408563543 570202207 /nfs/dbraw/zinc/20/22/07/570202207.db2.gz MYLPDFXKTHRJSF-WEVVVXLNSA-N -1 1 482.217 4.465 40 30 JIEBMM COc1ccc(C(C)=NNc2nnc(SCC(=O)c3ccc(Br)cc3)[n-]2)c(OC)c1 ZINC000020608313 523364711 /nfs/dbraw/zinc/36/47/11/523364711.db2.gz FLAQQTCACRJQEH-FMCGGJTJSA-N -1 1 490.383 4.396 40 30 JIEBMM CC(=NNc1nnc(SCC(=O)NCc2cccc(Cl)c2)[n-]1)c1ccc(Br)cc1 ZINC000020159877 555677029 /nfs/dbraw/zinc/67/70/29/555677029.db2.gz MOGPIAAJMBGPAK-WYMPLXKRSA-N -1 1 493.818 4.465 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408903099 570069671 /nfs/dbraw/zinc/06/96/71/570069671.db2.gz ULRHQGGKFFDHLX-WOJGMQOQSA-N -1 1 470.978 4.439 40 30 JIEBMM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)c([O-])c(OC)c2)C1=O ZINC000409008410 570098727 /nfs/dbraw/zinc/09/87/27/570098727.db2.gz YBNCPSWNAFGNFG-BOPFTXTBSA-N -1 1 473.934 4.224 40 30 JIEBMM COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O ZINC000409036079 570106582 /nfs/dbraw/zinc/10/65/82/570106582.db2.gz KJFGWRBGRMSXTH-UHFFFAOYSA-N -1 1 498.532 4.079 40 30 JIEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000012652340 195076859 /nfs/dbraw/zinc/07/68/59/195076859.db2.gz FJXAOERLUUKCGO-WSDLNYQXSA-N -1 1 474.882 4.193 40 30 JIEBMM COC(=O)c1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1 ZINC000012529208 555998473 /nfs/dbraw/zinc/99/84/73/555998473.db2.gz BIBWYIDZGNOPAG-YDZHTSKRSA-N -1 1 488.909 4.282 40 30 JIEBMM CCOc1ccc(N2C(=O)C(=N[N-]c3ccccc3OC)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000016981978 556195188 /nfs/dbraw/zinc/19/51/88/556195188.db2.gz VVNJBMKXFVNFKJ-QYQHSDTDSA-N -1 1 474.542 4.227 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902564 570069390 /nfs/dbraw/zinc/06/93/90/570069390.db2.gz KBCIESIVOSSVIY-LDADJPATSA-N -1 1 456.951 4.130 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C(=O)[N-]C1=S ZINC000408902874 570069570 /nfs/dbraw/zinc/06/95/70/570069570.db2.gz MTMUWZFSWZIEAT-XNTDXEJSSA-N -1 1 491.794 4.494 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OCC)c2)C(=O)[N-]C1=S ZINC000408903685 570070125 /nfs/dbraw/zinc/07/01/25/570070125.db2.gz WHTHSEGKPRKEPE-SFQUDFHCSA-N -1 1 456.951 4.130 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408903675 570070134 /nfs/dbraw/zinc/07/01/34/570070134.db2.gz WAVURSQGMKRJQS-LICLKQGHSA-N -1 1 456.951 4.049 40 30 JIEBMM Cc1ccc2[nH]c3nc(N=NCc4cc(Br)c(O)c([O-])c4Br)nnc3c2c1 ZINC000015015398 526110139 /nfs/dbraw/zinc/11/01/39/526110139.db2.gz QOPBODHJANBJSS-CGOBSMCZSA-N -1 1 492.131 4.197 40 30 JIEBMM Cc1ccc2[nH]c3nc(N=NCc4cc(Br)c([O-])c(O)c4Br)nnc3c2c1 ZINC000015015398 526110147 /nfs/dbraw/zinc/11/01/47/526110147.db2.gz QOPBODHJANBJSS-CGOBSMCZSA-N -1 1 492.131 4.197 40 30 JIEBMM COc1ccc2nccc(C=C3[C@H](OC(=O)N=S(=O)([O-])c4ccc(C)cc4)C4CCN3CC4)c2c1 ZINC000013163154 555360690 /nfs/dbraw/zinc/36/06/90/555360690.db2.gz OFIIMZVENHMHMA-JIOFHBDDSA-N -1 1 493.585 4.306 40 30 JIEBMM COc1ccc2nccc(C=C3[C@H](OC(=O)[N-]S(=O)(=O)c4ccc(C)cc4)C4CCN3CC4)c2c1 ZINC000013163154 555360695 /nfs/dbraw/zinc/36/06/95/555360695.db2.gz OFIIMZVENHMHMA-JIOFHBDDSA-N -1 1 493.585 4.306 40 30 JIEBMM O/N=C(\c1c[nH]c2ccccc12)[C@@H](O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 ZINC000068561972 569691173 /nfs/dbraw/zinc/69/11/73/569691173.db2.gz KQDPOEKIIQHQTO-IETYAIJZSA-N -1 1 475.980 4.319 40 30 JIEBMM O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=N/[O-] ZINC000104278260 569844597 /nfs/dbraw/zinc/84/45/97/569844597.db2.gz WPRRKHZUQPPHGI-DZOGZAPRSA-N -1 1 461.088 4.259 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)[N-]C1=S ZINC000408902266 570069302 /nfs/dbraw/zinc/06/93/02/570069302.db2.gz MPXRHEZNMRTWTH-LDADJPATSA-N -1 1 471.376 4.149 40 30 JIEBMM CC/N=C1/S/C(=C/c2cc(OC)c([O-])c(Br)c2Br)C(=O)N1CC ZINC000408928334 570079071 /nfs/dbraw/zinc/07/90/71/570079071.db2.gz AAUYOIIIDPVLGH-YUVUWNHWSA-N -1 1 464.179 4.238 40 30 JIEBMM O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(Br)c([O-])cc1O)C1c3ccccc3C2c2ccccc21 ZINC000409080515 570121503 /nfs/dbraw/zinc/12/15/03/570121503.db2.gz IIDHJOUKYRVTEP-LRKDNRBYSA-N -1 1 489.325 4.086 40 30 JIEBMM COc1ccc2ccccc2c1/C=N/n1c(-c2ccc([O-])c(C(N)=O)c2)cs/c1=N\C1CC1 ZINC000013095927 525650473 /nfs/dbraw/zinc/65/04/73/525650473.db2.gz ACDCAVCOCGHJOC-UZDSLJDTSA-N -1 1 458.543 4.128 40 30 JIEBMM CCN1C(=O)C(=NNc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])c2ccccc21 ZINC000012569875 556073153 /nfs/dbraw/zinc/07/31/53/556073153.db2.gz REMAKVIMKYZTJY-DAFNUICNSA-N -1 1 499.936 4.232 40 30 JIEBMM O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=N\[O-] ZINC000102942071 569829643 /nfs/dbraw/zinc/82/96/43/569829643.db2.gz WPRRKHZUQPPHGI-HYGVVEGASA-N -1 1 461.088 4.259 40 30 JIEBMM CN(C)c1nc(N=NCc2ccc(-c3ccccc3C(=O)[O-])o2)nc(Nc2ccc(F)cc2)n1 ZINC000408720619 570026504 /nfs/dbraw/zinc/02/65/04/570026504.db2.gz AGOIGUYMSAGOCR-DHRITJCHSA-N -1 1 461.457 4.225 40 30 JIEBMM Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(-c3ccc(C)c(Cl)c3)o2)cc1 ZINC000408721249 570026892 /nfs/dbraw/zinc/02/68/92/570026892.db2.gz NMMZXGVOTIKZBM-ROTLSHHCSA-N -1 1 474.912 4.272 40 30 JIEBMM Brc1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1 ZINC000408728319 570028522 /nfs/dbraw/zinc/02/85/22/570028522.db2.gz ZRRXINOKMNUBRO-LPYMAVHISA-N -1 1 450.300 4.004 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C(=O)[N-]C1=S ZINC000408901961 570068967 /nfs/dbraw/zinc/06/89/67/570068967.db2.gz CYMFOMQORFZBJA-OVCLIPMQSA-N -1 1 492.340 4.293 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408903652 570070117 /nfs/dbraw/zinc/07/01/17/570070117.db2.gz VKNDMDSAZDLSKG-OQLLNIDSSA-N -1 1 491.794 4.494 40 30 JIEBMM CCCCOc1cccc(NC(=O)CSc2nnc(NN=Cc3ccc([N+](=O)[O-])cc3)[n-]2)c1 ZINC000009695119 520904913 /nfs/dbraw/zinc/90/49/13/520904913.db2.gz OEIIFTSKRPCUOF-LPYMAVHISA-N -1 1 469.527 4.069 40 30 JIEBMM O=C(Nc1ccc([N+](=O)[O-])cc1)C([O-])=C(N=Nc1ccccc1)C(=O)c1ccc(Cl)cc1 ZINC000015218753 527259830 /nfs/dbraw/zinc/25/98/30/527259830.db2.gz RDWPIQRHGDFISK-XHPQRKPJSA-N -1 1 450.838 4.107 40 30 JIEBMM O=[N+]([O-])c1ccccc1-c1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(N3CCCC3)n2)o1 ZINC000408727230 570028347 /nfs/dbraw/zinc/02/83/47/570028347.db2.gz PHJTXHQMHQNBEI-PCLIKHOPSA-N -1 1 470.493 4.252 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C(=O)[N-]C1=S ZINC000408900921 570068389 /nfs/dbraw/zinc/06/83/89/570068389.db2.gz ABVMRIDTWHUQMB-LFIBNONCSA-N -1 1 491.794 4.494 40 30 JIEBMM CCSc1nc2ccc(NC(=O)CSc3nnc(NN=C(C)c4ccccn4)[n-]3)cc2s1 ZINC000020608384 521785825 /nfs/dbraw/zinc/78/58/25/521785825.db2.gz PBNCSRBRDAJFGD-BRJLIKDPSA-N -1 1 484.636 4.488 40 30 JIEBMM COc1ccccc1[N-]N=C1C(=O)N(c2ccccc2C)C(=S)N(c2ccccc2OC)C1=O ZINC000016982003 556195155 /nfs/dbraw/zinc/19/51/55/556195155.db2.gz VLWDIYOVCBNTST-HPNDGRJYSA-N -1 1 474.542 4.145 40 30 JIEBMM O=C1c2ccc(cc2)C[C@H]2CCCCN2S(=O)(=O)c2cccc(c2)[N-]C([S-])=C1[n+]1ccccc1 ZINC000017126997 556220890 /nfs/dbraw/zinc/22/08/90/556220890.db2.gz DSIPMYNLXDTVCC-JOCHJYFZSA-O -1 1 492.646 4.124 40 30 JIEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000408901320 570068639 /nfs/dbraw/zinc/06/86/39/570068639.db2.gz DDLBJMBTNNLBHV-KGENOOAVSA-N -1 1 462.571 4.124 40 30 JIEBMM COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCC(=O)[O-] ZINC000409086958 570123519 /nfs/dbraw/zinc/12/35/19/570123519.db2.gz IAVAQHKSGGXLIP-QPJQQBGISA-N -1 1 492.204 4.294 40 30 JIEBMM CCCCCCCCCCCCCCCC(=O)NCCO[P@](=O)([O-])OC[C@@H](O)CO ZINC000064859400 569639219 /nfs/dbraw/zinc/63/92/19/569639219.db2.gz FIXMIXZULLAMCB-FQEVSTJZSA-N -1 1 453.557 4.071 40 30 in-vitro JIEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OCc1cccc2ccccc21 ZINC000409073353 570119068 /nfs/dbraw/zinc/11/90/68/570119068.db2.gz YFMHGERWUADINM-UHFFFAOYSA-N -1 1 472.566 4.460 40 30 JIEBMM C=CCNC(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000010361786 555697041 /nfs/dbraw/zinc/69/70/41/555697041.db2.gz FBDWPVJBXCWUCN-UHFFFAOYSA-N -1 1 463.559 4.272 40 30 JIEBMM O=C([N-][C@@](C=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C(F)(F)F)C(F)(F)F ZINC000060219027 569608533 /nfs/dbraw/zinc/60/85/33/569608533.db2.gz YFIJKUWKYYOVMD-QQXXKYKWSA-N -1 1 493.320 4.427 40 30 JIEBMM O/N=C(\c1c[nH]c2ccccc12)[C@H](O)[C@H](c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 ZINC000068561975 569691139 /nfs/dbraw/zinc/69/11/39/569691139.db2.gz KQDPOEKIIQHQTO-YUBXZRBFSA-N -1 1 475.980 4.319 40 30 JIEBMM C=CCc1cccc(CN=Nc2n[n-]c(SCC(=O)c3ccc(Br)cc3)n2)c1O ZINC000020161201 555677095 /nfs/dbraw/zinc/67/70/95/555677095.db2.gz JLOMLPSQTMDVBY-SSDVNMTOSA-N -1 1 472.368 4.422 40 30 JIEBMM C#CCOc1ccc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc1OCC ZINC000408633701 569984653 /nfs/dbraw/zinc/98/46/53/569984653.db2.gz OQBLMAWPPVISTC-NHDPSOOVSA-N -1 1 481.530 4.117 40 30 JIEBMM Cc1cc(=O)[n-]c(SCC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)n1 ZINC000225247014 569985335 /nfs/dbraw/zinc/98/53/35/569985335.db2.gz OFBZRAHHRQPVIF-HSZRJFAPSA-N -1 1 462.531 4.383 40 30 JIEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OCc1cccc2ccccc21 ZINC000408914971 570074909 /nfs/dbraw/zinc/07/49/09/570074909.db2.gz SLEIBTPHHUEZSV-HYARGMPZSA-N -1 1 472.566 4.412 40 30 JIEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000409075123 570119679 /nfs/dbraw/zinc/11/96/79/570119679.db2.gz UUEPEKHRBDBEHQ-UHFFFAOYSA-N -1 1 477.369 4.224 40 30 JIEBMM COc1c(Br)cc(C=N[N-]c2nc3nc4ccccc4c-3[nH][nH+]2)c([O-])c1Br ZINC000013477173 555403141 /nfs/dbraw/zinc/40/31/41/555403141.db2.gz IHQMEERIZFTUBD-IFRROFPPSA-N -1 1 492.131 4.191 40 30 JIEBMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1)C(C(=O)OCCCCCCC)=C(N)O2 ZINC000102413909 569812926 /nfs/dbraw/zinc/81/29/26/569812926.db2.gz XSSZFYSPRCRLNZ-KRWDZBQOSA-N -1 1 455.580 4.256 40 30 JIEBMM O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=N\[O-] ZINC000102942072 569829596 /nfs/dbraw/zinc/82/95/96/569829596.db2.gz WPRRKHZUQPPHGI-HLHDEOROSA-N -1 1 461.088 4.259 40 30 JIEBMM C=CCSc1nnc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2C)s1 ZINC000223563730 569916258 /nfs/dbraw/zinc/91/62/58/569916258.db2.gz IKKAEZMRHFPHEX-UHFFFAOYSA-N -1 1 460.606 4.486 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C(=O)[N-]C1=S ZINC000408903683 570070156 /nfs/dbraw/zinc/07/01/56/570070156.db2.gz WHBGLRKTFKEILK-LICLKQGHSA-N -1 1 456.951 4.049 40 30 JIEBMM CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Cl)c([O-])c(OCC)c2)C1=O ZINC000409050903 570109825 /nfs/dbraw/zinc/10/98/25/570109825.db2.gz CPSQRCFNCKGDHT-ATVHPVEESA-N -1 1 473.934 4.306 40 30 JIEBMM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccc(O)cc1O ZINC000009138747 518464405 /nfs/dbraw/zinc/46/44/05/518464405.db2.gz GWWKDVDUQQLNQV-WSDLNYQXSA-N -1 1 476.898 4.296 40 30 JIEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(OC(F)F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000012533690 556005544 /nfs/dbraw/zinc/00/55/44/556005544.db2.gz UGDOQFXMWLDTEJ-ZMOGYAJESA-N -1 1 492.460 4.452 40 30 JIEBMM COc1ccccc1[N-]N=C1C(=O)N(c2ccc(C)cc2)C(=S)N(c2ccccc2C)C1=O ZINC000016981997 556195138 /nfs/dbraw/zinc/19/51/38/556195138.db2.gz ITMPFKYDHBMPQR-HPNDGRJYSA-N -1 1 458.543 4.445 40 30 JIEBMM O/N=C(\c1c[nH]c2ccccc12)[C@H](O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 ZINC000068561968 569691081 /nfs/dbraw/zinc/69/10/81/569691081.db2.gz KQDPOEKIIQHQTO-QEVLPLDESA-N -1 1 475.980 4.319 40 30 JIEBMM COc1ccccc1[N-]N=C1C(=O)N(c2ccccc2C)C(=S)N(c2ccccc2OC)C1=O ZINC000104142315 569841977 /nfs/dbraw/zinc/84/19/77/569841977.db2.gz VLWDIYOVCBNTST-QYQHSDTDSA-N -1 1 474.542 4.145 40 30 JIEBMM 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C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)s1 ZINC000021581400 519091400 /nfs/dbraw/zinc/09/14/00/519091400.db2.gz QKMOEOUQSDUJGL-UHFFFAOYSA-N -1 1 460.606 4.486 40 30 JIEBMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(F)cc2)cc1OC ZINC000013425482 555399598 /nfs/dbraw/zinc/39/95/98/555399598.db2.gz MARPPHJMQCSZOH-JOCHJYFZSA-N -1 1 471.481 4.066 40 30 JIEBMM COc1ccc(N2C(=O)C(=N[N-]c3ccccc3OC)C(=O)N(c3ccc(C)cc3)C2=S)cc1 ZINC000016981992 556195124 /nfs/dbraw/zinc/19/51/24/556195124.db2.gz XXAQEKALAMKVCS-HPNDGRJYSA-N -1 1 474.542 4.145 40 30 JIEBMM O=C([N-][C@](C=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C(F)(F)F)C(F)(F)F ZINC000097994619 569748918 /nfs/dbraw/zinc/74/89/18/569748918.db2.gz YFIJKUWKYYOVMD-RTTQYMPDSA-N -1 1 493.320 4.427 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)[N-]C1=S ZINC000408903593 570069986 /nfs/dbraw/zinc/06/99/86/570069986.db2.gz TYZHMIZYVFPLTI-XNTDXEJSSA-N -1 1 477.420 4.219 40 30 JIEBMM CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OCC(=O)[O-] ZINC000409101905 570128732 /nfs/dbraw/zinc/12/87/32/570128732.db2.gz XBIOHTGEPXYTMB-HCGXMYGOSA-N -1 1 462.222 4.171 40 30 JIEBMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000006446309 554540542 /nfs/dbraw/zinc/54/05/42/554540542.db2.gz LBFZZFRJSIPTDL-CDDKBXLESA-N -1 1 470.319 4.292 40 30 JIEBMM COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1O ZINC000012529664 555999359 /nfs/dbraw/zinc/99/93/59/555999359.db2.gz KCRXXMZBSPTAHF-WSDLNYQXSA-N -1 1 476.898 4.209 40 30 JIEBMM O=C(C=C([O-])C(=O)Nc1ccc(Cl)cc1)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21 ZINC000102937729 569829494 /nfs/dbraw/zinc/82/94/94/569829494.db2.gz CITLSTZRNQPUSX-UHFFFAOYSA-N -1 1 472.884 4.339 40 30 JIEBMM C=CCSc1nnc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C)c2)s1 ZINC000223193043 569902813 /nfs/dbraw/zinc/90/28/13/569902813.db2.gz LLDCRNUNMGPDLM-UHFFFAOYSA-N -1 1 460.606 4.486 40 30 JIEBMM O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c([O-])cc1O)C1c3ccccc3C2c2ccccc21 ZINC000409080513 570121524 /nfs/dbraw/zinc/12/15/24/570121524.db2.gz IIDHJOUKYRVTEP-IILAWCNOSA-N -1 1 489.325 4.086 40 30 JIEBMM O=C([N-][C@](C=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(c1ccccc1)C(F)(F)F)C(F)(F)F ZINC000009086683 554888960 /nfs/dbraw/zinc/88/89/60/554888960.db2.gz YFIJKUWKYYOVMD-LUGMEILSSA-N -1 1 493.320 4.427 40 30 JIEBMM COc1ccc2nccc(C=C3[C@@H](OC(=O)N=S(=O)([O-])c4ccc(C)cc4)C4CCN3CC4)c2c1 ZINC000016951275 556183952 /nfs/dbraw/zinc/18/39/52/556183952.db2.gz OFIIMZVENHMHMA-VVIXHQMUSA-N -1 1 493.585 4.306 40 30 JIEBMM COc1ccc2nccc(C=C3[C@@H](OC(=O)[N-]S(=O)(=O)c4ccc(C)cc4)C4CCN3CC4)c2c1 ZINC000016951275 556183955 /nfs/dbraw/zinc/18/39/55/556183955.db2.gz OFIIMZVENHMHMA-VVIXHQMUSA-N -1 1 493.585 4.306 40 30 JIEBMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1 ZINC000027563926 556297475 /nfs/dbraw/zinc/29/74/75/556297475.db2.gz XFNRVPSBMFTOIZ-UHFFFAOYSA-N -1 1 467.975 4.130 40 30 JIEBMM CCCCNC([O-])=NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1 ZINC000027563926 556297477 /nfs/dbraw/zinc/29/74/77/556297477.db2.gz XFNRVPSBMFTOIZ-UHFFFAOYSA-N -1 1 467.975 4.130 40 30 JIEBMM O/N=C(\c1c[nH]c2ccccc12)[C@@H](O)[C@H](c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1 ZINC000068561980 569691110 /nfs/dbraw/zinc/69/11/10/569691110.db2.gz KQDPOEKIIQHQTO-DDFQGNLESA-N -1 1 475.980 4.319 40 30 JIEBMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1)C(C(=O)OCCCCCCC)=C(N)O2 ZINC000102413907 569812961 /nfs/dbraw/zinc/81/29/61/569812961.db2.gz XSSZFYSPRCRLNZ-QGZVFWFLSA-N -1 1 455.580 4.256 40 30 JIEBMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1 ZINC000222737084 569889906 /nfs/dbraw/zinc/88/99/06/569889906.db2.gz CYVAGUCMAJGFMH-UHFFFAOYSA-N -1 1 477.542 4.069 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C(=O)[N-]C1=S ZINC000408901997 570069099 /nfs/dbraw/zinc/06/90/99/570069099.db2.gz DITMHUGAMYNKIQ-OQLLNIDSSA-N -1 1 477.369 4.394 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408902907 570069536 /nfs/dbraw/zinc/06/95/36/570069536.db2.gz NMAXYOLFBJYFPP-MHWRWJLKSA-N -1 1 491.794 4.494 40 30 JIEBMM C=CCNC(=O)c1ccccc1NC(=O)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl ZINC000022530698 518941772 /nfs/dbraw/zinc/94/17/72/518941772.db2.gz UJQGWWVYOMDDLU-UHFFFAOYSA-N -1 1 469.950 4.309 40 30 JIEBMM CC/N=C1/S/C(=C\c2cc(Br)cc(I)c2[O-])C(=O)N1CC ZINC000033705884 520207687 /nfs/dbraw/zinc/20/76/87/520207687.db2.gz ADUYURWMSLDHOD-JNIMWLRLSA-N -1 1 481.153 4.071 40 30 JIEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1 ZINC000013139156 555336203 /nfs/dbraw/zinc/33/62/03/555336203.db2.gz RRRKVTHSOSUUBI-BWAHOGKJSA-N -1 1 495.561 4.068 40 30 JIEBMM C=CCNC(=O)c1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c(C)c1 ZINC000010314242 555679640 /nfs/dbraw/zinc/67/96/40/555679640.db2.gz OSRIMJKAGORPNP-UHFFFAOYSA-N -1 1 463.559 4.272 40 30 JIEBMM CCCCCCCCCCCCCCCC(=O)NCCO[P@](=O)([O-])OC[C@H](O)CO ZINC000064859393 569639184 /nfs/dbraw/zinc/63/91/84/569639184.db2.gz FIXMIXZULLAMCB-HXUWFJFHSA-N -1 1 453.557 4.071 40 30 in-vitro JIEBMM CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4C=CC([O-])=C5C(=O)N[C@@H](CCCNC(=O)/C=C\C[C@@H]4[C@H]3C=C[C@@H]12)C5=O ZINC000085550923 569710990 /nfs/dbraw/zinc/71/09/90/569710990.db2.gz WSUGGLXIPUHOSG-QOMLVTEJSA-N -1 1 478.633 4.015 40 30 in-vitro JIEBMM CCN1C(=O)C(=NNc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])c2ccccc21 ZINC000102983071 569830498 /nfs/dbraw/zinc/83/04/98/569830498.db2.gz REMAKVIMKYZTJY-NJNXFGOHSA-N -1 1 499.936 4.232 40 30 JIEBMM O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=N/[O-] ZINC000104278251 569844605 /nfs/dbraw/zinc/84/46/05/569844605.db2.gz WPRRKHZUQPPHGI-ODSPIHKRSA-N -1 1 461.088 4.259 40 30 JIEBMM COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])ccc1O ZINC000012529187 555998400 /nfs/dbraw/zinc/99/84/00/555998400.db2.gz TTZYOTXPAOQJNY-WSDLNYQXSA-N -1 1 476.898 4.209 40 30 JIEBMM COc1ccc(N2C(=O)C(=N[N-]c3ccccc3Cl)C(=O)N(c3ccccc3OC)C2=S)cc1 ZINC000016978590 556194820 /nfs/dbraw/zinc/19/48/20/556194820.db2.gz CNPXSAXWXZDAFM-MEFGMAGPSA-N -1 1 494.960 4.490 40 30 JIEBMM CCN1C(=O)C(=NNc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])c2ccccc21 ZINC000102983586 569830490 /nfs/dbraw/zinc/83/04/90/569830490.db2.gz DDPIRNCAPAXHTF-NJNXFGOHSA-N -1 1 499.936 4.232 40 30 JIEBMM COc1ccccc1[N-]N=C1C(=O)N(c2ccc(C)cc2)C(=S)N(c2ccccc2C)C1=O ZINC000104142310 569841881 /nfs/dbraw/zinc/84/18/81/569841881.db2.gz ITMPFKYDHBMPQR-QYQHSDTDSA-N -1 1 458.543 4.445 40 30 JIEBMM C=CCN1C(=O)/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc32)C(=O)[N-]C1=S ZINC000408901854 570068877 /nfs/dbraw/zinc/06/88/77/570068877.db2.gz HYHILOSFYMRVGZ-KGENOOAVSA-N -1 1 473.510 4.140 40 30 JIEBMM CN1C(=O)/C(=C/c2ccc([O-])c(Br)c2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000408928474 570079038 /nfs/dbraw/zinc/07/90/38/570079038.db2.gz BSXBINLMQMCCIA-XMFNYGHISA-N -1 1 474.380 4.225 40 30 JIEBMM O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c([O-])cc1O)C1c3ccccc3C2c2ccccc21 ZINC000409080518 570121472 /nfs/dbraw/zinc/12/14/72/570121472.db2.gz IIDHJOUKYRVTEP-ZUEDSMAISA-N -1 1 489.325 4.086 40 30 JIEBMM CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4C=CC([O-])=C5C(=O)N[C@@H](CCCNC(=O)C=CC[C@@H]4[C@H]3C=C[C@@H]12)C5=O ZINC000299888764 570177822 /nfs/dbraw/zinc/17/78/22/570177822.db2.gz WSUGGLXIPUHOSG-XSYQVIBFSA-N -1 1 478.633 4.015 40 30 JIEBMM COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)ccc1O ZINC000012622533 195057570 /nfs/dbraw/zinc/05/75/70/195057570.db2.gz PQLUFTVYOUFRKK-WSDLNYQXSA-N -1 1 476.898 4.209 40 30 JIEBMM CC(=NNc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[n-]1)c1cccs1 ZINC000020159898 555677074 /nfs/dbraw/zinc/67/70/74/555677074.db2.gz ORJJOERZCFHCTB-FOKLQQMPSA-N -1 1 457.610 4.245 40 30 JIEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NC=CCc2ccccc2)c([N+](=O)[O-])c1 ZINC000012528687 555997291 /nfs/dbraw/zinc/99/72/91/555997291.db2.gz NXHYRBMRCYNTLI-SKRBABGKSA-N -1 1 466.475 4.205 40 30 JIEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)c3ccc(F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000012555218 556040398 /nfs/dbraw/zinc/04/03/98/556040398.db2.gz CETDFCBLZJIGSA-OEAKJJBVSA-N -1 1 458.471 4.379 40 30 JIEBMM Cc1cc(CC(O)(C(F)(F)F)C(F)(F)F)cc(CC([O-])(C(F)(F)F)C(F)(F)F)n1 ZINC000073258675 569704353 /nfs/dbraw/zinc/70/43/53/569704353.db2.gz UWHDUVSLDCSYEU-UHFFFAOYSA-N -1 1 453.223 4.186 40 30 JIEBMM Cc1cc(=O)[n-]c(SCC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)n1 ZINC000225246972 569985344 /nfs/dbraw/zinc/98/53/44/569985344.db2.gz OFBZRAHHRQPVIF-QHCPKHFHSA-N -1 1 462.531 4.383 40 30 JIEBMM C=CCOc1c(Br)cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc1Br ZINC000409190611 570161772 /nfs/dbraw/zinc/16/17/72/570161772.db2.gz SWPYDLFIXXPUNF-GHXNOFRVSA-N -1 1 475.162 4.421 40 30 JIEBMM C=CCOc1c(Br)cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1Br ZINC000409190611 570161773 /nfs/dbraw/zinc/16/17/73/570161773.db2.gz SWPYDLFIXXPUNF-GHXNOFRVSA-N -1 1 475.162 4.421 40 30 JIEBMM