smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1 ZINC000000702789 551529884 /nfs/dbraw/zinc/52/98/84/551529884.db2.gz HQQUCNHBQPFSEL-DEOSSOPVSA-N 0 0 509.559 1.860 50 30 KDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000000727918 551538879 /nfs/dbraw/zinc/53/88/79/551538879.db2.gz WMADNOJTNZWTAM-DEOSSOPVSA-N 0 0 559.616 1.757 50 30 KDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3cccc([N+](=O)[O-])c3)sc2=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001873495 551720520 /nfs/dbraw/zinc/72/05/20/551720520.db2.gz RJYQTBZUMXVLTG-XLYVWGIVSA-N 0 0 519.495 1.717 50 30 KDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3cccc([N+](=O)[O-])c3)sc2=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001873497 551720568 /nfs/dbraw/zinc/72/05/68/551720568.db2.gz RJYQTBZUMXVLTG-UDKWZTAFSA-N 0 0 519.495 1.717 50 30 KDEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC(N)=O)C3=O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002282473 551806221 /nfs/dbraw/zinc/80/62/21/551806221.db2.gz UJXCDJJAUGTCCT-UGUGFTGJSA-N 0 0 544.589 1.175 50 30 KDEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC(N)=O)C3=O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002282475 551806155 /nfs/dbraw/zinc/80/61/55/551806155.db2.gz UJXCDJJAUGTCCT-FEYWKWKCSA-N 0 0 544.589 1.175 50 30 KDEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 ZINC000002316596 552092751 /nfs/dbraw/zinc/09/27/51/552092751.db2.gz GMOVSADDUYFCRH-UHFFFAOYSA-N 0 0 503.347 1.380 50 30 KDEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000002342287 552098355 /nfs/dbraw/zinc/09/83/55/552098355.db2.gz RTGJADOBLJYTDE-DFSFMLJYSA-N 0 0 513.601 1.258 50 30 KDEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000002370671 552105102 /nfs/dbraw/zinc/10/51/02/552105102.db2.gz WUUODRCZUWKDQU-CCAPLTMGSA-N 0 0 513.601 1.258 50 30 KDEARN CN(C)N=C1c2cc(S(=O)(=O)N3CCOCC3)ccc2-c2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000002716156 552161501 /nfs/dbraw/zinc/16/15/01/552161501.db2.gz XZLYPWKICDEFCY-UHFFFAOYSA-N 0 0 520.633 1.023 50 30 KDEARN CCOC(=O)c1ccc(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)cc1 ZINC000003037164 552271544 /nfs/dbraw/zinc/27/15/44/552271544.db2.gz DQRRJKBRHXCVGC-QQTULTPQSA-N 0 0 531.616 1.551 50 30 KDEARN C=CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=N/NC(=S)Nc2cccc(OC)c2)C1=O ZINC000003037235 552271779 /nfs/dbraw/zinc/27/17/79/552271779.db2.gz ISDPFVKUGNBNPQ-DAFNUICNSA-N 0 0 515.617 1.939 50 30 KDEARN C=CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=N/NC(=S)Nc2ccccc2OC)C1=O ZINC000003037264 552271820 /nfs/dbraw/zinc/27/18/20/552271820.db2.gz PRMRJOZHACCAPD-DAFNUICNSA-N 0 0 515.617 1.939 50 30 KDEARN C=CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=N/NC(=S)Nc2ccc(OC)cc2)C1=O ZINC000003037267 552271781 /nfs/dbraw/zinc/27/17/81/552271781.db2.gz AFQIZTFWMTWNTB-DAFNUICNSA-N 0 0 515.617 1.939 50 30 KDEARN c1nncn1N=C1c2nn(Cc3ccccc3)nc2C(=Nn2cnnc2)c2nn(Cc3ccccc3)nc21 ZINC000003142831 552295291 /nfs/dbraw/zinc/29/52/91/552295291.db2.gz LBWAQWKTVFMIEF-UHFFFAOYSA-N 0 0 502.506 1.064 50 30 KDEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 ZINC000003248046 552321132 /nfs/dbraw/zinc/32/11/32/552321132.db2.gz WLHXWPJVSRVAPI-UHFFFAOYSA-N 0 0 546.989 1.741 50 30 KDEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 ZINC000003312255 552352382 /nfs/dbraw/zinc/35/23/82/552352382.db2.gz KMKITPMSYDIUJI-UHFFFAOYSA-N 0 0 542.570 1.096 50 30 KDEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 ZINC000003323848 552356364 /nfs/dbraw/zinc/35/63/64/552356364.db2.gz NOKRJCMAUHLBHG-UHFFFAOYSA-N 0 0 546.989 1.741 50 30 KDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccc(OC)c(OC)c3)sc2=C(C#N)[C@H]1c1ccc(OC)c(OC)c1 ZINC000003663021 552407791 /nfs/dbraw/zinc/40/77/91/552407791.db2.gz KHQRBLMWHDVDHW-HIFDDZRDSA-N 0 0 549.605 1.935 50 30 KDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccc(OC)c(OC)c3)sc2=C(C#N)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000003663023 552407782 /nfs/dbraw/zinc/40/77/82/552407782.db2.gz KHQRBLMWHDVDHW-TYBHGIAWSA-N 0 0 549.605 1.935 50 30 KDEARN CCOC(=O)C1=c2/c(=C/c3ccc(O)c(OC)c3)c(N)c(C#N)n2C(=O)[C@@H](c2ccc(O)c(OC)c2)S1 ZINC000003972747 552424208 /nfs/dbraw/zinc/42/42/08/552424208.db2.gz MPZUHOSTBZCTMU-DDCFWYMVSA-N 0 0 521.551 1.999 50 30 KDEARN C=CCn1c(SCC(=O)CC(=O)OCC)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O ZINC000004175722 552444422 /nfs/dbraw/zinc/44/44/22/552444422.db2.gz IAONMVOBFSQTRS-UHFFFAOYSA-N 0 0 500.577 1.534 50 30 KDEARN Cn1c2nc(N=NCc3cc(Br)ccc3O)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000005295564 552496562 /nfs/dbraw/zinc/49/65/62/552496562.db2.gz BRHRGTDAIBOBAE-LBOSMRJSSA-N 0 0 529.351 1.777 50 30 KDEARN Cn1c2nc(N=NCc3cc(Br)ccc3O)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000005295569 552496504 /nfs/dbraw/zinc/49/65/04/552496504.db2.gz BRHRGTDAIBOBAE-LRRODXNISA-N 0 0 529.351 1.777 50 30 KDEARN COc1ccc(OC[C@@H](O)Cn2c(NN=C(C)c3cccc([N+](=O)[O-])c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005295738 552496538 /nfs/dbraw/zinc/49/65/38/552496538.db2.gz UNBOFMLPGRVSOI-PZLUAEMBSA-N 0 0 523.506 1.616 50 30 KDEARN COc1ccc(OC[C@H](O)Cn2c(NN=C(C)c3cccc([N+](=O)[O-])c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005295743 552496519 /nfs/dbraw/zinc/49/65/19/552496519.db2.gz UNBOFMLPGRVSOI-MWQSPYHUSA-N 0 0 523.506 1.616 50 30 KDEARN Cc1ccccc1OC[C@H](O)Cn1c(NN=C2C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313370 552496811 /nfs/dbraw/zinc/49/68/11/552496811.db2.gz DRWQRZYBBJEPIH-CQSZACIVSA-N 0 0 568.388 1.702 50 30 KDEARN Cc1ccccc1OC[C@@H](O)Cn1c(NN=C2C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313375 552496838 /nfs/dbraw/zinc/49/68/38/552496838.db2.gz DRWQRZYBBJEPIH-AWEZNQCLSA-N 0 0 568.388 1.702 50 30 KDEARN COC(=O)[C@@H](/C(=N/N(C)C)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]c1=O ZINC000005316086 552497211 /nfs/dbraw/zinc/49/72/11/552497211.db2.gz FXJMTBDHAGPNIP-VONCVGSCSA-N 0 0 521.917 1.743 50 30 KDEARN COC(=O)[C@H](/C(=N/N(C)C)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]c1=O ZINC000005316089 552497192 /nfs/dbraw/zinc/49/71/92/552497192.db2.gz FXJMTBDHAGPNIP-QDQJCAHFSA-N 0 0 521.917 1.743 50 30 KDEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000005351442 552498346 /nfs/dbraw/zinc/49/83/46/552498346.db2.gz IRVDEUJYCXRLAM-CRUCUMJDSA-N 0 0 513.898 1.871 50 30 KDEARN Cc1ccccc1OC[C@H](O)Cn1c(NN=C2C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360002 552499767 /nfs/dbraw/zinc/49/97/67/552499767.db2.gz VBBGUYYDBIYIHO-OAHLLOKOSA-N 0 0 582.415 1.713 50 30 KDEARN Cc1ccccc1OC[C@@H](O)Cn1c(NN=C2C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360008 552499785 /nfs/dbraw/zinc/49/97/85/552499785.db2.gz VBBGUYYDBIYIHO-HNNXBMFYSA-N 0 0 582.415 1.713 50 30 KDEARN Cc1ccccc1OC[C@H](O)Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360217 552499640 /nfs/dbraw/zinc/49/96/40/552499640.db2.gz QMUCALNYABMXIW-LLXCYVELSA-N 0 0 507.507 1.536 50 30 KDEARN COc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc(Br)c1O ZINC000005917439 552511456 /nfs/dbraw/zinc/51/14/56/552511456.db2.gz VWWFNUYHNWIXTI-DYFGUKFHSA-N 0 0 525.360 1.132 50 30 KDEARN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COC(C)C ZINC000005917442 552511429 /nfs/dbraw/zinc/51/14/29/552511429.db2.gz IPJHLEZGOXZUFC-UCBNSMMZSA-N 0 0 509.361 1.426 50 30 KDEARN COc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc(Br)c1O ZINC000005917455 552511435 /nfs/dbraw/zinc/51/14/35/552511435.db2.gz VWWFNUYHNWIXTI-UOERRNGJSA-N 0 0 525.360 1.132 50 30 KDEARN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COC(C)C ZINC000005917457 552511451 /nfs/dbraw/zinc/51/14/51/552511451.db2.gz IPJHLEZGOXZUFC-HMAUVEFUSA-N 0 0 509.361 1.426 50 30 KDEARN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(OC)cc2)cc1 ZINC000005921142 552512653 /nfs/dbraw/zinc/51/26/53/552512653.db2.gz QBTDVFAJCRTGGW-JYSLEBDSSA-N 0 0 522.562 1.727 50 30 KDEARN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(OC)cc2)cc1 ZINC000005921147 552512637 /nfs/dbraw/zinc/51/26/37/552512637.db2.gz QBTDVFAJCRTGGW-BLNASNEQSA-N 0 0 522.562 1.727 50 30 KDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000006013557 552518690 /nfs/dbraw/zinc/51/86/90/552518690.db2.gz WMADNOJTNZWTAM-XMMPIXPASA-N 0 0 559.616 1.757 50 30 KDEARN CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@H](C#N)c2nc3ccc(I)cc3c(=O)[nH]2)n1 ZINC000006016726 552519470 /nfs/dbraw/zinc/51/94/70/552519470.db2.gz UBKMOYTUNPUWPX-VIFPVBQESA-N 0 0 529.703 1.865 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000006165867 552556441 /nfs/dbraw/zinc/55/64/41/552556441.db2.gz BIFZTANVVDDDHJ-QFIPXVFZSA-N 0 0 514.604 1.633 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000006165868 552556435 /nfs/dbraw/zinc/55/64/35/552556435.db2.gz BIFZTANVVDDDHJ-JOCHJYFZSA-N 0 0 514.604 1.633 50 30 KDEARN COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000006173467 552558975 /nfs/dbraw/zinc/55/89/75/552558975.db2.gz PWOKWDDLVJBCTI-DEOSSOPVSA-N 0 0 559.641 1.865 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000006173479 552559005 /nfs/dbraw/zinc/55/90/05/552559005.db2.gz TVZSCVOAIPJWJH-QFIPXVFZSA-N 0 0 514.604 1.633 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1 ZINC000006173480 552559037 /nfs/dbraw/zinc/55/90/37/552559037.db2.gz TVZSCVOAIPJWJH-JOCHJYFZSA-N 0 0 514.604 1.633 50 30 KDEARN Cn1c2nc(N=NCc3cc(Br)ccc3O)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000006444783 552587090 /nfs/dbraw/zinc/58/70/90/552587090.db2.gz BRHRGTDAIBOBAE-CJEGQJQSSA-N 0 0 529.351 1.777 50 30 KDEARN Cn1c2nc(N=NCc3cc(Br)ccc3O)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000006444785 552587067 /nfs/dbraw/zinc/58/70/67/552587067.db2.gz BRHRGTDAIBOBAE-BYXSLANXSA-N 0 0 529.351 1.777 50 30 KDEARN CCOc1cc(Br)cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O ZINC000006600349 552602598 /nfs/dbraw/zinc/60/25/98/552602598.db2.gz AKPVWBDBWAAOFN-LPYMAVHISA-N 0 0 508.377 1.858 50 30 KDEARN CCc1ccc(OC[C@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008387149 552993260 /nfs/dbraw/zinc/99/32/60/552993260.db2.gz HGFMDSFGZGWQGH-OAHLLOKOSA-N 0 0 503.519 1.194 50 30 KDEARN CCc1ccc(OC[C@@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008387157 552993353 /nfs/dbraw/zinc/99/33/53/552993353.db2.gz HGFMDSFGZGWQGH-HNNXBMFYSA-N 0 0 503.519 1.194 50 30 KDEARN CCc1ccc(OC[C@H](O)Cn2c(NN=Cc3cccc([N+](=O)[O-])c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008387165 552993236 /nfs/dbraw/zinc/99/32/36/552993236.db2.gz IORJMMLNPXDWSB-LLXCYVELSA-N 0 0 507.507 1.780 50 30 KDEARN CCc1ccc(OC[C@@H](O)Cn2c(NN=Cc3cccc([N+](=O)[O-])c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008387169 552993662 /nfs/dbraw/zinc/99/36/62/552993662.db2.gz IORJMMLNPXDWSB-SAMQYFKISA-N 0 0 507.507 1.780 50 30 KDEARN Cc1ccc(S(=O)(=O)O/N=C(C#N)\C(C#N)=N/OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000008395943 552994442 /nfs/dbraw/zinc/99/44/42/552994442.db2.gz MSHLOHUIKBJYOE-BMJUYKDLSA-N 0 0 536.460 1.990 50 30 KDEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1 ZINC000008397515 552996884 /nfs/dbraw/zinc/99/68/84/552996884.db2.gz SCMLBZLPRUUIEV-PCLIKHOPSA-N 0 0 509.523 1.812 50 30 KDEARN c1cc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000008427511 553020081 /nfs/dbraw/zinc/02/00/81/553020081.db2.gz ZOJHCJYJMRYKMP-RWRHWQIFSA-N 0 0 628.746 1.822 50 30 KDEARN COC(=O)c1ccccc1NC(=O)CN(/N=C/c1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000008439886 553036286 /nfs/dbraw/zinc/03/62/86/553036286.db2.gz QAMHCHQRGOYHMK-VULFUBBASA-N 0 0 503.519 1.237 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000008739866 553131555 /nfs/dbraw/zinc/13/15/55/553131555.db2.gz YQWHUKITNMPDLV-NRFANRHFSA-N 0 0 500.577 1.242 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1 ZINC000008740614 553132200 /nfs/dbraw/zinc/13/22/00/553132200.db2.gz YQWHUKITNMPDLV-OAQYLSRUSA-N 0 0 500.577 1.242 50 30 KDEARN COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccc(OC)c(OC)c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008809460 553147981 /nfs/dbraw/zinc/14/79/81/553147981.db2.gz MNDMVMLKIWOSSL-NXUGVVLJSA-N 0 0 524.534 1.335 50 30 KDEARN COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccc(OC)c(OC)c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008809461 553147933 /nfs/dbraw/zinc/14/79/33/553147933.db2.gz MNDMVMLKIWOSSL-QAYGKXGKSA-N 0 0 524.534 1.335 50 30 KDEARN O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1 ZINC000008809801 553148247 /nfs/dbraw/zinc/14/82/47/553148247.db2.gz BSWHHDFEBLKULZ-PXLXIMEGSA-N 0 0 520.524 1.807 50 30 KDEARN O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000008809802 553148244 /nfs/dbraw/zinc/14/82/44/553148244.db2.gz YFXKCHYYFNLIJN-PXLXIMEGSA-N 0 0 520.524 1.807 50 30 KDEARN Cc1ccccc1OC[C@@H](O)Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000008816895 553152060 /nfs/dbraw/zinc/15/20/60/553152060.db2.gz QMUCALNYABMXIW-SAMQYFKISA-N 0 0 507.507 1.536 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1 ZINC000008817358 553152634 /nfs/dbraw/zinc/15/26/34/553152634.db2.gz BGHKQFYWAXVPTI-OAQYLSRUSA-N 0 0 500.577 1.242 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000008818095 553153380 /nfs/dbraw/zinc/15/33/80/553153380.db2.gz BGHKQFYWAXVPTI-NRFANRHFSA-N 0 0 500.577 1.242 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000008836612 553163163 /nfs/dbraw/zinc/16/31/63/553163163.db2.gz YTTRWITZPKOBGG-NRFANRHFSA-N 0 0 503.577 1.831 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000008836613 553163181 /nfs/dbraw/zinc/16/31/81/553163181.db2.gz YTTRWITZPKOBGG-OAQYLSRUSA-N 0 0 503.577 1.831 50 30 KDEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008837311 553163804 /nfs/dbraw/zinc/16/38/04/553163804.db2.gz YGVIMMFLKHOOOQ-BCYKDHKFSA-N 0 0 507.507 1.916 50 30 KDEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000008858095 553168863 /nfs/dbraw/zinc/16/88/63/553168863.db2.gz RTGJADOBLJYTDE-CNYBTUBUSA-N 0 0 513.601 1.258 50 30 KDEARN CCOc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1O ZINC000008872036 553171909 /nfs/dbraw/zinc/17/19/09/553171909.db2.gz AZFXUXPLBOBHNI-LPYMAVHISA-N 0 0 508.377 1.858 50 30 KDEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000008896478 553178774 /nfs/dbraw/zinc/17/87/74/553178774.db2.gz WUUODRCZUWKDQU-HEUOVEHFSA-N 0 0 513.601 1.258 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000008913980 553185594 /nfs/dbraw/zinc/18/55/94/553185594.db2.gz ZJFCUSKCWUQJOF-QFIPXVFZSA-N 0 0 517.579 1.987 50 30 KDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000008913981 553185564 /nfs/dbraw/zinc/18/55/64/553185564.db2.gz ZJFCUSKCWUQJOF-JOCHJYFZSA-N 0 0 517.579 1.987 50 30 KDEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000008921022 553189535 /nfs/dbraw/zinc/18/95/35/553189535.db2.gz IRVDEUJYCXRLAM-ACAPYZNFSA-N 0 0 513.898 1.871 50 30 KDEARN CCOC(=O)Cn1c(=O)c2c(nc(N=NCc3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)n(C)c1=O ZINC000008926040 553190976 /nfs/dbraw/zinc/19/09/76/553190976.db2.gz RXWCQZYDUKIYAY-DHRITJCHSA-N 0 0 505.491 1.862 50 30 KDEARN Cn1c2nc(NN=C3C(=O)Nc4ccccc43)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000008934410 553192921 /nfs/dbraw/zinc/19/29/21/553192921.db2.gz IVZLMQDMOYBAQR-CYBMUJFWSA-N 0 0 509.910 1.285 50 30 biogenic KDEARN COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009008657 553199112 /nfs/dbraw/zinc/19/91/12/553199112.db2.gz XQKRQNRINVDVOE-QHCPKHFHSA-N 0 0 529.615 1.856 50 30 KDEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@]12c1ccccc1N(C)C2=O ZINC000009013823 553200160 /nfs/dbraw/zinc/20/01/60/553200160.db2.gz UHHLTNAQMAUWFV-VWLOTQADSA-N 0 0 513.572 1.682 50 30 KDEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12c1ccccc1N(C)C2=O ZINC000009013825 553200126 /nfs/dbraw/zinc/20/01/26/553200126.db2.gz UHHLTNAQMAUWFV-RUZDIDTESA-N 0 0 513.572 1.682 50 30 KDEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000009046705 553204278 /nfs/dbraw/zinc/20/42/78/553204278.db2.gz BNPXEZLNLSOQSA-HOGKFDNTSA-N 0 0 517.604 1.982 50 30 KDEARN Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000009046706 553204251 /nfs/dbraw/zinc/20/42/51/553204251.db2.gz BNPXEZLNLSOQSA-MOBKVPTQSA-N 0 0 517.604 1.982 50 30 KDEARN COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009073624 553207128 /nfs/dbraw/zinc/20/71/28/553207128.db2.gz XQKRQNRINVDVOE-HSZRJFAPSA-N 0 0 529.615 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Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21 ZINC000016011797 553550779 /nfs/dbraw/zinc/55/07/79/553550779.db2.gz HTDWURKTYZHNCE-ZFUOYSMOSA-N 0 0 503.584 1.916 50 30 KDEARN Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21 ZINC000016011798 553550752 /nfs/dbraw/zinc/55/07/52/553550752.db2.gz HTDWURKTYZHNCE-DBJLNPBZSA-N 0 0 503.584 1.916 50 30 KDEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@H](CC(N)=O)N[C@@]31c3cc(Cl)ccc3NC1=O)CCCC2 ZINC000016012680 553550904 /nfs/dbraw/zinc/55/09/04/553550904.db2.gz MZCNIZVDJPVIRD-WDEBQMKVSA-N 0 0 509.975 1.952 50 30 KDEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@@H](CC(N)=O)N[C@@]31c3cc(Cl)ccc3NC1=O)CCCC2 ZINC000016012682 553550891 /nfs/dbraw/zinc/55/08/91/553550891.db2.gz MZCNIZVDJPVIRD-RSOWOLOUSA-N 0 0 509.975 1.952 50 30 KDEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@H](CC(N)=O)N[C@]31c3cc(Cl)ccc3NC1=O)CCCC2 ZINC000016012683 553550907 /nfs/dbraw/zinc/55/09/07/553550907.db2.gz 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553597423 /nfs/dbraw/zinc/59/74/23/553597423.db2.gz RVXVEUZNTIDDKX-UHFFFAOYSA-N 0 0 536.632 1.706 50 30 KDEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O ZINC000017546231 553597716 /nfs/dbraw/zinc/59/77/16/553597716.db2.gz SITGESSQYNYLMU-QHCPKHFHSA-N 0 0 531.978 1.638 50 30 KDEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O ZINC000017546234 553597669 /nfs/dbraw/zinc/59/76/69/553597669.db2.gz SITGESSQYNYLMU-HSZRJFAPSA-N 0 0 531.978 1.638 50 30 KDEARN Cn1c2nc(NN=C3C(=O)Nc4ccccc43)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000018089748 553603681 /nfs/dbraw/zinc/60/36/81/553603681.db2.gz IVZLMQDMOYBAQR-ZDUSSCGKSA-N 0 0 509.910 1.285 50 30 biogenic KDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 ZINC000018155084 553606513 /nfs/dbraw/zinc/60/65/13/553606513.db2.gz HQQUCNHBQPFSEL-XMMPIXPASA-N 0 0 509.559 1.860 50 30 KDEARN CN(C)S(=O)(=O)c1cc2cccc3c2c(c1)C(=O)N(OS(=O)(=O)c1cccc([N+](=O)[O-])c1)C3=O 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C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046809 554143772 /nfs/dbraw/zinc/14/37/72/554143772.db2.gz IUSRWIPQTAZYSB-LJAQVGFWSA-N 0 0 580.663 1.534 50 30 KDEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046810 554143769 /nfs/dbraw/zinc/14/37/69/554143769.db2.gz IUSRWIPQTAZYSB-GDLZYMKVSA-N 0 0 580.663 1.534 50 30 KDEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046811 554143868 /nfs/dbraw/zinc/14/38/68/554143868.db2.gz XHKOLGMHBRXSEJ-PMERELPUSA-N 0 0 594.690 1.924 50 30 KDEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046812 554143835 /nfs/dbraw/zinc/14/38/35/554143835.db2.gz XHKOLGMHBRXSEJ-SSEXGKCCSA-N 0 0 594.690 1.924 50 30 KDEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046860 554144429 /nfs/dbraw/zinc/14/44/29/554144429.db2.gz 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/nfs/dbraw/zinc/14/44/79/554144479.db2.gz SKFRFTFIIOWVII-GDLZYMKVSA-N 0 0 580.663 1.534 50 30 KDEARN CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046874 554144426 /nfs/dbraw/zinc/14/44/26/554144426.db2.gz PUZLRXQBRHQMNR-PMERELPUSA-N 0 0 594.690 1.902 50 30 KDEARN CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046875 554144464 /nfs/dbraw/zinc/14/44/64/554144464.db2.gz PUZLRXQBRHQMNR-SSEXGKCCSA-N 0 0 594.690 1.902 50 30 KDEARN CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046898 554144800 /nfs/dbraw/zinc/14/48/00/554144800.db2.gz HCLYUWFWMDJOGS-LJAQVGFWSA-N 0 0 580.663 1.512 50 30 KDEARN CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046899 554144693 /nfs/dbraw/zinc/14/46/93/554144693.db2.gz HCLYUWFWMDJOGS-GDLZYMKVSA-N 0 0 580.663 1.512 50 30 KDEARN CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046900 554144680 /nfs/dbraw/zinc/14/46/80/554144680.db2.gz LBXFMHGZNZCBAI-PMERELPUSA-N 0 0 594.690 1.902 50 30 KDEARN CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046901 554144811 /nfs/dbraw/zinc/14/48/11/554144811.db2.gz LBXFMHGZNZCBAI-SSEXGKCCSA-N 0 0 594.690 1.902 50 30 KDEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046915 554145069 /nfs/dbraw/zinc/14/50/69/554145069.db2.gz ZUOVTJLITSZAST-PMERELPUSA-N 0 0 594.690 1.902 50 30 KDEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046916 554145064 /nfs/dbraw/zinc/14/50/64/554145064.db2.gz ZUOVTJLITSZAST-SSEXGKCCSA-N 0 0 594.690 1.902 50 30 KDEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050309 554173492 /nfs/dbraw/zinc/17/34/92/554173492.db2.gz 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O=C1c2cccc3c(S(=O)(=O)N4CCOCC4)ccc(c23)C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000100700406 554451399 /nfs/dbraw/zinc/45/13/99/554451399.db2.gz ATKHRZIOUAQAIB-UHFFFAOYSA-N 0 0 547.523 1.685 50 30 KDEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000100724305 554456214 /nfs/dbraw/zinc/45/62/14/554456214.db2.gz RDBLQHXONWLXPN-HSZRJFAPSA-N 0 0 545.614 1.519 50 30 KDEARN Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000100724308 554456181 /nfs/dbraw/zinc/45/61/81/554456181.db2.gz RDBLQHXONWLXPN-QHCPKHFHSA-N 0 0 545.614 1.519 50 30 KDEARN Nc1ncnc2c1[nH]c(=NN=C1C(=O)c3ccccc3N1Cc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000100752494 554466687 /nfs/dbraw/zinc/46/66/87/554466687.db2.gz IJCXMQFFLLEGKR-ARNLCFIDSA-N 0 0 550.963 1.302 50 30 biogenic KDEARN Nc1ncnc2c1[nH]c(=NN=C1C(=O)c3cc(Br)ccc3N1Cc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000100753390 554466567 /nfs/dbraw/zinc/46/65/67/554466567.db2.gz 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ZINC000100875622 554503364 /nfs/dbraw/zinc/50/33/64/554503364.db2.gz XXJRZVDBQKSIMG-GRITWOACSA-N 0 0 548.668 1.522 50 30 KDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1 ZINC000100875679 554503873 /nfs/dbraw/zinc/50/38/73/554503873.db2.gz XZMTZBFLTGYYOF-RWEWTDSWSA-N 0 0 591.693 1.187 50 30 KDEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OC)cc1 ZINC000100876735 554504699 /nfs/dbraw/zinc/50/46/99/554504699.db2.gz NBBIWKOCIXAIAH-BZZOAKBMSA-N 0 0 564.667 1.627 50 30 KDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3)sc2=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100951624 554537566 /nfs/dbraw/zinc/53/75/66/554537566.db2.gz RJYQTBZUMXVLTG-VBIXMBBUSA-N 0 0 519.495 1.717 50 30 KDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3)sc2=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100951627 554537542 /nfs/dbraw/zinc/53/75/42/554537542.db2.gz RJYQTBZUMXVLTG-SZVPOVDMSA-N 0 0 519.495 1.717 50 30 KDEARN Cc1cc(C)c(CC(C)(OS(C)(=O)=O)OS(C)(=O)=O)c(C)c1CC(C)(OS(C)(=O)=O)OS(C)(=O)=O ZINC000101017824 554561057 /nfs/dbraw/zinc/56/10/57/554561057.db2.gz LRJOGLLMSJUHPH-UHFFFAOYSA-N 0 0 580.721 1.034 50 30 KDEARN CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2)[C@H]1OC(C)=O ZINC000101135497 554651343 /nfs/dbraw/zinc/65/13/43/554651343.db2.gz FEFIYBMPOVRNMO-FPDJOHNTSA-N 0 0 535.571 1.734 50 30 KDEARN CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2)[C@H]1OC(C)=O ZINC000101135501 554651387 /nfs/dbraw/zinc/65/13/87/554651387.db2.gz FEFIYBMPOVRNMO-LEKAPFLCSA-N 0 0 535.571 1.734 50 30 KDEARN CS(=O)(=O)O[C@H]1[C@@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OS(C)(=O)=O ZINC000101135967 554651652 /nfs/dbraw/zinc/65/16/52/554651652.db2.gz ILNRPGCZMNYOCF-RACICXKXSA-N 0 0 514.574 1.732 50 30 KDEARN CS(=O)(=O)O[C@H]1[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OS(C)(=O)=O ZINC000101135969 554651693 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