smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(F)cc4)C1=O)N(C)CC3)OCO2 ZINC000020410638 521889483 /nfs/dbraw/zinc/88/94/83/521889483.db2.gz JPOZSMQKILBVIW-KGZWWPETSA-N -1 0 482.468 1.849 50 10 biogenic JDCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)N4CCOCC4)cc3)C2=O)c1 ZINC000016349466 524533932 /nfs/dbraw/zinc/53/39/32/524533932.db2.gz MYHQWEGYBSSXED-RGEXLXHISA-N -1 0 470.507 1.595 50 10 JDCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000000678059 553751368 /nfs/dbraw/zinc/75/13/68/553751368.db2.gz JTVWJPPREMYXND-CPNJWEJPSA-N -1 0 466.475 1.373 50 10 JDCARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)C2=O)cc1 ZINC000002099542 554041962 /nfs/dbraw/zinc/04/19/62/554041962.db2.gz KZTLRQIDAKNVAY-UWKDKTGGSA-N -1 0 494.504 1.718 50 10 biogenic JDCARM COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4cccc(F)c4)C1=O)N(C)CC3)OCO2 ZINC000002106865 554047059 /nfs/dbraw/zinc/04/70/59/554047059.db2.gz YDTPXDHQRCTYKK-LPPOOGIUSA-N -1 0 482.468 1.849 50 10 biogenic JDCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(=O)N1CCOCC1 ZINC000009233795 555006878 /nfs/dbraw/zinc/00/68/78/555006878.db2.gz ZZNXQNWVBIHOCO-MHWRWJLKSA-N -1 0 466.537 1.609 50 10 JDCARM CCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009253544 555028862 /nfs/dbraw/zinc/02/88/62/555028862.db2.gz UHJKZZXJSGLEET-FXFXYLOPSA-N -1 0 493.520 1.120 50 10 JDCARM NS(=O)(=O)c1ccc(N2C(=O)CC(N3C(=O)C(=Cc4cccs4)SC3=S)=C2[O-])cc1 ZINC000010386584 555704618 /nfs/dbraw/zinc/70/46/18/555704618.db2.gz NAFPYYMYWWUDLG-IAOKNECISA-N -1 0 479.586 1.929 50 10 JDCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)NCCO)cc1 ZINC000095471023 569723284 /nfs/dbraw/zinc/72/32/84/569723284.db2.gz TUOMORZLKAIIBK-WJDWOHSUSA-N -1 0 464.887 1.189 50 10 JDCARM NS(=O)(=O)c1ccc(N2C(=O)CC(N3C(=O)C(=Cc4cccs4)SC3=S)=C2[O-])cc1 ZINC000101113369 569783378 /nfs/dbraw/zinc/78/33/78/569783378.db2.gz NAFPYYMYWWUDLG-HRYODUOUSA-N -1 0 479.586 1.929 50 10 JDCARM O=C([O-])CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000169691716 569871437 /nfs/dbraw/zinc/87/14/37/569871437.db2.gz PMPVVVIIXMDOEB-ZQAYVECASA-N -1 0 454.435 1.232 50 10 JDCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)C2=O)cc1 ZINC000002126180 554058305 /nfs/dbraw/zinc/05/83/05/554058305.db2.gz MJTIRGAAZAAKCI-LDADJPATSA-N -1 0 467.459 1.842 50 10 JDCARM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O ZINC000002145854 554066432 /nfs/dbraw/zinc/06/64/32/554066432.db2.gz SZNOMHVISQKAQU-JBXOJTMHSA-N -1 0 494.504 1.718 50 10 biogenic JDCARM CC(C)N1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009009816 554863239 /nfs/dbraw/zinc/86/32/39/554863239.db2.gz AKPNYCMWJOZZBN-FYXHJSOBSA-N -1 0 493.520 1.119 50 10 JDCARM CCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000009253547 555028934 /nfs/dbraw/zinc/02/89/34/555028934.db2.gz UHJKZZXJSGLEET-QIPRVMPFSA-N -1 0 493.520 1.120 50 10 JDCARM CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](CCC(=O)[O-])NC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000009410183 555176177 /nfs/dbraw/zinc/17/61/77/555176177.db2.gz QEKFYMXPIINLFR-YSIASYRMSA-N -1 0 460.442 1.649 50 10 JDCARM COc1ccc(CCN2C(=O)[N-]C(=O)/C(=C\NNC(=S)Nc3ccccc3)C2=O)cc1OC ZINC000009466019 555241379 /nfs/dbraw/zinc/24/13/79/555241379.db2.gz FGFHLHKJLHQOKX-DTQAZKPQSA-N -1 0 469.523 1.700 50 10 JDCARM O=C([O-])CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21 ZINC000013426803 555399981 /nfs/dbraw/zinc/39/99/81/555399981.db2.gz NNCCTDKGKPOURM-YPKPFQOOSA-N -1 0 452.286 1.553 50 10 JDCARM O=C([O-])CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015275997 555891546 /nfs/dbraw/zinc/89/15/46/555891546.db2.gz PMPVVVIIXMDOEB-LVBDUCALSA-N -1 0 454.435 1.232 50 10 JDCARM CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)[O-] ZINC000001114057 194028751 /nfs/dbraw/zinc/02/87/51/194028751.db2.gz KTBPVBCRSZTNRV-UHFFFAOYSA-N -1 0 476.248 1.908 50 10 JDCARM Cc1ccc(N2C(=O)C(=CNCCN3CCN(C(=O)c4ccccc4)CC3)C(=O)[N-]C2=S)cc1 ZINC000020479804 524918498 /nfs/dbraw/zinc/91/84/98/524918498.db2.gz WSNXYTGMJFNUEV-FXBPSFAMSA-N -1 0 477.590 1.674 50 10 JDCARM Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(=O)n2c1 ZINC000002508686 526253201 /nfs/dbraw/zinc/25/32/01/526253201.db2.gz AJODXRQJSVMLSY-UVTDQMKNSA-N -1 0 460.537 1.515 50 10 JDCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000000678063 553751404 /nfs/dbraw/zinc/75/14/04/553751404.db2.gz LDSWZLXBUBNHTG-XSFVSMFZSA-N -1 0 480.502 1.763 50 10 JDCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCCn1ccnc1 ZINC000002240845 554109658 /nfs/dbraw/zinc/10/96/58/554109658.db2.gz PHDHXHZPQCVJGZ-GXDHUFHOSA-N -1 0 465.251 1.634 50 10 JDCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)c(N3CCN(C)CC3)nc12 ZINC000002507304 554230903 /nfs/dbraw/zinc/23/09/03/554230903.db2.gz UHZDAULUEDOYHP-SSZFMOIBSA-N -1 0 487.607 1.821 50 10 JDCARM Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)c(=O)n2c1 ZINC000002508687 554231203 /nfs/dbraw/zinc/23/12/03/554231203.db2.gz IFFJUTIUKVYXKF-PTNGSMBKSA-N -1 0 474.564 1.906 50 10 JDCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(NCCCn3ccnc3)nc12 ZINC000002520495 554232267 /nfs/dbraw/zinc/23/22/67/554232267.db2.gz GTQUYKVQSJRDSC-GDNBJRDFSA-N -1 0 484.563 1.987 50 10 JDCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccccc1 ZINC000002833244 554368475 /nfs/dbraw/zinc/36/84/75/554368475.db2.gz OLUMTRSJYHMGQU-UHFFFAOYSA-N -1 0 481.280 1.975 50 10 JDCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000008443115 554592717 /nfs/dbraw/zinc/59/27/17/554592717.db2.gz LDSWZLXBUBNHTG-ZHZULCJRSA-N -1 0 480.502 1.763 50 10 JDCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCCn1ccnc1 ZINC000019949607 555566362 /nfs/dbraw/zinc/56/63/62/555566362.db2.gz PHDHXHZPQCVJGZ-UVTDQMKNSA-N -1 0 465.251 1.634 50 10 JDCARM NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CCS(=O)(=O)[O-])C3=O)o2)cc1 ZINC000026967582 556267855 /nfs/dbraw/zinc/26/78/55/556267855.db2.gz YDMKVQUJYHVMJF-NTEUORMPSA-N -1 0 474.563 1.683 50 10 JDCARM O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@H](c4cc(Br)ccc4O)[C@H]3C2=O)c1 ZINC000106811999 569855825 /nfs/dbraw/zinc/85/58/25/569855825.db2.gz SLTORHKXXXSKNZ-CAOSSQGBSA-N -1 0 475.251 1.756 50 10 JDCARM COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]23)c1O ZINC000245238455 570057476 /nfs/dbraw/zinc/05/74/76/570057476.db2.gz PJDZMWGQPZQPEB-ORQYLMBXSA-N -1 0 453.451 1.653 50 10 JDCARM O=C([O-])c1cccc(N2C(=O)[C@H]3[C@@H](c4cc(Br)ccc4O)[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)c1 ZINC000245247240 570059246 /nfs/dbraw/zinc/05/92/46/570059246.db2.gz SLTORHKXXXSKNZ-QKPAOTATSA-N -1 0 475.251 1.756 50 10 JDCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1c(C)no[n+]1[O-] ZINC000001208757 194070638 /nfs/dbraw/zinc/07/06/38/194070638.db2.gz WOHPLOKDTOMANX-UHFFFAOYSA-N -1 0 453.205 1.556 50 10 JDCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(N3CCOCC3)nc12 ZINC000001802911 194143080 /nfs/dbraw/zinc/14/30/80/194143080.db2.gz YLSNIRIUBOHRJX-KAMYIIQDSA-N -1 0 460.537 1.515 50 10 JDCARM COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(F)cc4)C1=O)N(C)CC3)OCO2 ZINC000020410641 521889537 /nfs/dbraw/zinc/88/95/37/521889537.db2.gz JPOZSMQKILBVIW-BRVCPTFNSA-N -1 0 482.468 1.849 50 10 biogenic JDCARM Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCC(=O)[O-])C3=O)c(N3CCOCC3)nc12 ZINC000033687358 525455897 /nfs/dbraw/zinc/45/58/97/525455897.db2.gz YLSNIRIUBOHRJX-SDNWHVSQSA-N -1 0 460.537 1.515 50 10 JDCARM COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000009311468 555088162 /nfs/dbraw/zinc/08/81/62/555088162.db2.gz JMLGACFZEKWEKU-UHFFFAOYSA-N -1 0 490.275 1.362 50 10 JDCARM CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)CC1 ZINC000013427238 555400261 /nfs/dbraw/zinc/40/02/61/555400261.db2.gz ZWGAPWJALNBPIH-OWBHPGMISA-N -1 0 459.553 1.122 50 10 JDCARM CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)CC1 ZINC000013427240 555400294 /nfs/dbraw/zinc/40/02/94/555400294.db2.gz OSGZLTYVGCIBQN-SQFISAMPSA-N -1 0 473.580 1.512 50 10 JDCARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)C2=O)cc1 ZINC000020113058 555650597 /nfs/dbraw/zinc/65/05/97/555650597.db2.gz KZTLRQIDAKNVAY-PNDHZVEESA-N -1 0 494.504 1.718 50 10 biogenic JDCARM CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=N)N21 ZINC000020207096 555698346 /nfs/dbraw/zinc/69/83/46/555698346.db2.gz KIPKWPZGEICMGU-GVMLJBEOSA-N -1 0 450.498 1.797 50 10 JDCARM Cc1ccc2nc(N3CCN(C)CC3)c(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)c(=O)n2c1 ZINC000016734523 556155824 /nfs/dbraw/zinc/15/58/24/556155824.db2.gz YLZKIEUODABUPA-VBKFSLOCSA-N -1 0 487.607 1.821 50 10 JDCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNNC(=S)Nc3ccccc3)C2=O)cc1OC ZINC000017247390 556247175 /nfs/dbraw/zinc/24/71/75/556247175.db2.gz FGFHLHKJLHQOKX-SSZFMOIBSA-N -1 0 469.523 1.904 50 10 JDCARM COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4cccc(F)c4)C1=O)N(C)CC3)OCO2 ZINC000019363398 556345425 /nfs/dbraw/zinc/34/54/25/556345425.db2.gz YDTPXDHQRCTYKK-RNIVLKNTSA-N -1 0 482.468 1.849 50 10 biogenic JDCARM O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)[O-])[NH2+][C@@H](c4cc(Br)ccc4O)[C@H]3C2=O)c1 ZINC000106812003 569855849 /nfs/dbraw/zinc/85/58/49/569855849.db2.gz SLTORHKXXXSKNZ-YHUYYLMFSA-N -1 0 475.251 1.756 50 10 JDCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)C2=O)cc1 ZINC000008496730 522084199 /nfs/dbraw/zinc/08/41/99/522084199.db2.gz MJTIRGAAZAAKCI-PDGQHHTCSA-N -1 0 467.459 1.842 50 10 JDCARM CCOC(=O)COc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC ZINC000000666824 553742917 /nfs/dbraw/zinc/74/29/17/553742917.db2.gz MIBPMEVYJBKNKV-BOPFTXTBSA-N -1 0 454.435 1.885 50 10 JDCARM O=C([O-])CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)c2ccccc21 ZINC000002315024 554145070 /nfs/dbraw/zinc/14/50/70/554145070.db2.gz MZCJYVXHGJZAFH-NXVVXOECSA-N -1 0 455.473 1.740 50 10 JDCARM CN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000013424025 555397781 /nfs/dbraw/zinc/39/77/81/555397781.db2.gz QXOHNKZUQDJXDL-KHPPLWFESA-N -1 0 463.356 1.885 50 10 JDCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21)N1CCOCC1 ZINC000017137989 556224092 /nfs/dbraw/zinc/22/40/92/556224092.db2.gz SESFDBCPVCJPSR-UNOMPAQXSA-N -1 0 462.462 1.960 50 10 JDCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000017138073 556224102 /nfs/dbraw/zinc/22/41/02/556224102.db2.gz RHZOLPZVZNFIQL-WQRHYEAKSA-N -1 0 450.451 1.863 50 10 JDCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000101346629 569793969 /nfs/dbraw/zinc/79/39/69/569793969.db2.gz RUMREHMFNSFGGK-QGOAFFKASA-N -1 0 490.925 1.940 50 10 JDCARM [O-]c1c(I)cc(I)cc1CN1CCN(CCO)CC1 ZINC000048311426 569845663 /nfs/dbraw/zinc/84/56/63/569845663.db2.gz SPYBFWUNXJEPLB-UHFFFAOYSA-N -1 0 488.107 1.711 50 10 JDCARM O=C([O-])c1cccc(N2C(=O)[C@H]3[C@H](c4cc(Br)ccc4O)[NH2+][C@@H](C(=O)[O-])[C@H]3C2=O)c1 ZINC000226934344 570039570 /nfs/dbraw/zinc/03/95/70/570039570.db2.gz SLTORHKXXXSKNZ-FXUDXRNXSA-N -1 0 475.251 1.756 50 10 JDCARM COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]23)c1O ZINC000245238456 570057533 /nfs/dbraw/zinc/05/75/33/570057533.db2.gz PJDZMWGQPZQPEB-ZHSNQQFMSA-N -1 0 453.451 1.653 50 10 JDCARM Cc1[n-]n(-c2cccc(S(N)(=O)=O)c2)c(=O)c1NN=C1C=C(S(N)(=O)=O)C=CC1=O ZINC000257356446 570153576 /nfs/dbraw/zinc/15/35/76/570153576.db2.gz IANGJSFGTBTKQW-UHFFFAOYSA-N -1 0 452.474 1.302 50 10 JDCARM CNC(=S)N1CCN(CCNC=C2C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)CC1 ZINC000020461236 521932071 /nfs/dbraw/zinc/93/20/71/521932071.db2.gz IKENCOJPMXXDLG-OBGWFSINSA-N -1 0 466.567 1.018 50 10 JDCARM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O ZINC000020410757 524536201 /nfs/dbraw/zinc/53/62/01/524536201.db2.gz SZNOMHVISQKAQU-HKBKRHGFSA-N -1 0 494.504 1.718 50 10 biogenic JDCARM COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(CCc4ccccc4)C1=O)N(C)CC3)OCO2 ZINC000002145666 554066399 /nfs/dbraw/zinc/06/63/99/554066399.db2.gz YUEJVCDFIXZBTI-CWDSQJGSSA-N -1 0 492.532 1.748 50 10 biogenic JDCARM COc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Br)cc1 ZINC000002784948 554343711 /nfs/dbraw/zinc/34/37/11/554343711.db2.gz RCLPCEBAQRSMGL-UHFFFAOYSA-N -1 0 481.280 1.975 50 10 JDCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000008443109 554592706 /nfs/dbraw/zinc/59/27/06/554592706.db2.gz JTVWJPPREMYXND-UYRXBGFRSA-N -1 0 466.475 1.373 50 10 JDCARM Cn1c(=O)c2nc3ccc(NC=C4C(=O)[N-]C(=O)N(Cc5ccccc5)C4=O)cc3nc2n(C)c1=O ZINC000008814529 554696736 /nfs/dbraw/zinc/69/67/36/554696736.db2.gz CTBQKGDAZLTQNP-PTNGSMBKSA-N -1 0 485.460 1.595 50 10 JDCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CN[C@@H](CO)Cc3ccccc3)C2=O)cc1OC ZINC000020591831 555838352 /nfs/dbraw/zinc/83/83/52/555838352.db2.gz WTZUHVXGNZAILR-GXYBQNOFSA-N -1 0 453.495 1.402 50 10 JDCARM O=C([O-])CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NCCOCCO)SC1=S ZINC000016713542 556154351 /nfs/dbraw/zinc/15/43/51/556154351.db2.gz ZVQIAOUMRGSPEO-OWBHPGMISA-N -1 0 478.552 1.181 50 10 JDCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000095471576 569723592 /nfs/dbraw/zinc/72/35/92/569723592.db2.gz RUMREHMFNSFGGK-AQTBWJFISA-N -1 0 490.925 1.940 50 10 JDCARM O=c1cc(-c2ccccc2)oc2c(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c([O-])c(O)c(O)c12 ZINC000095474939 569724222 /nfs/dbraw/zinc/72/42/22/569724222.db2.gz MGOGQCLFKZPAEC-MRXNPFEDSA-N -1 0 486.546 1.882 50 10 biogenic JDCARM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(S(N)(=O)=O)cc1 ZINC000100423666 569759950 /nfs/dbraw/zinc/75/99/50/569759950.db2.gz LSGIZWBCMMOKDW-MOSHPQCFSA-N -1 0 458.496 1.994 50 10 JDCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000107717830 569857136 /nfs/dbraw/zinc/85/71/36/569857136.db2.gz KHVXAFMXYZXPJG-QGOAFFKASA-N -1 0 490.925 1.940 50 10 JDCARM CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCC(=O)[O-])cc3)C2=N)S1 ZINC000020208713 519766513 /nfs/dbraw/zinc/76/65/13/519766513.db2.gz OAKRCZZUVKYRHI-KBIAZUBKSA-N -1 0 450.498 1.797 50 10 JDCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCC(N)=O ZINC000009259585 521946958 /nfs/dbraw/zinc/94/69/58/521946958.db2.gz QIGSQDKZAJAAQN-ZSOIEALJSA-N -1 0 474.267 1.988 50 10 JDCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000016488310 527047528 /nfs/dbraw/zinc/04/75/28/527047528.db2.gz HKFHCVVTSCVMRJ-NBVRZTHBSA-N -1 0 456.480 1.286 50 10 JDCARM COc1cccc(N2C(=O)[N-]C(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)C2=O)c1 ZINC000002099491 554042015 /nfs/dbraw/zinc/04/20/15/554042015.db2.gz NHGYSPDUAZAMPI-UWKDKTGGSA-N -1 0 494.504 1.718 50 10 biogenic JDCARM CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](CCC(=O)[O-])NC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000009410305 555176485 /nfs/dbraw/zinc/17/64/85/555176485.db2.gz FJXOYOJRCUTLAB-YSIASYRMSA-N -1 0 476.441 1.372 50 10 JDCARM COc1cccc(N2C(=O)[N-]C(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)C2=O)c1 ZINC000020113044 555650634 /nfs/dbraw/zinc/65/06/34/555650634.db2.gz NHGYSPDUAZAMPI-PNDHZVEESA-N -1 0 494.504 1.718 50 10 biogenic JDCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CN[C@H](CO)Cc3ccccc3)C2=O)cc1OC ZINC000020591833 555838339 /nfs/dbraw/zinc/83/83/39/555838339.db2.gz WTZUHVXGNZAILR-OWBBTNHHSA-N -1 0 453.495 1.402 50 10 JDCARM Cc1ccc2nc(N3CCN(C)CC3)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(=O)n2c1 ZINC000016734529 556155954 /nfs/dbraw/zinc/15/59/54/556155954.db2.gz FNMCTRKPEBHUSW-PTNGSMBKSA-N -1 0 473.580 1.431 50 10 JDCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100638468 569765977 /nfs/dbraw/zinc/76/59/77/569765977.db2.gz HKFHCVVTSCVMRJ-JXAWBTAJSA-N -1 0 456.480 1.286 50 10 JDCARM CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000009311469 194684930 /nfs/dbraw/zinc/68/49/30/194684930.db2.gz ORWJWBSTDQAVFP-UHFFFAOYSA-N -1 0 457.302 1.910 50 10 JDCARM CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC ZINC000033333429 520800839 /nfs/dbraw/zinc/80/08/39/520800839.db2.gz MIBPMEVYJBKNKV-GZTJUZNOSA-N -1 0 454.435 1.885 50 10 JDCARM COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(CCc4ccccc4)C1=O)N(C)CC3)OCO2 ZINC000020410733 521890555 /nfs/dbraw/zinc/89/05/55/521890555.db2.gz YUEJVCDFIXZBTI-LJLZWOEMSA-N -1 0 492.532 1.748 50 10 biogenic JDCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNCc3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000002397034 554183322 /nfs/dbraw/zinc/18/33/22/554183322.db2.gz BQXYVAPKHRICFU-FOWTUZBSSA-N -1 0 453.451 1.727 50 10 JDCARM COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000002785392 554344115 /nfs/dbraw/zinc/34/41/15/554344115.db2.gz XJTQGWJRUFWMHZ-UHFFFAOYSA-N -1 0 459.436 1.171 50 10 JDCARM O=C1[N-]C(=O)C(=Cc2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)C(=O)N1 ZINC000002828820 554367411 /nfs/dbraw/zinc/36/74/11/554367411.db2.gz CYXNDDXOOBNRSA-UHFFFAOYSA-N -1 0 451.254 1.966 50 10 JDCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)c(OC)c3)C2=O)cc1 ZINC000009310350 555086018 /nfs/dbraw/zinc/08/60/18/555086018.db2.gz ZFSQIEQOSGNUSJ-CPNJWEJPSA-N -1 0 495.488 1.608 50 10 JDCARM CCCCN1C(=O)[N-]C(=O)/C(=C\c2c(CCN(C)C(=S)NC)cc3c(c2OC)OCO3)C1=O ZINC000017196316 556238459 /nfs/dbraw/zinc/23/84/59/556238459.db2.gz HLAKFYIOYFPVBN-RVDMUPIBSA-N -1 0 476.555 1.664 50 10 biogenic JDCARM O=c1cc(-c2ccccc2)oc2c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c([O-])c(O)c(O)c12 ZINC000095474940 569724212 /nfs/dbraw/zinc/72/42/12/569724212.db2.gz MGOGQCLFKZPAEC-INIZCTEOSA-N -1 0 486.546 1.882 50 10 biogenic JDCARM