smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)n(S(=O)(=O)c2cc(S(=O)(=O)[O-])ccc2-c2ccc(O)c(C(=O)[O-])c2)[n-]1 ZINC000045796237 520891235 /nfs/dbraw/zinc/89/12/35/520891235.db2.gz WTGXOSTXIJVEKX-UHFFFAOYSA-N -3 0 454.438 1.301 50 0 JDAARL COc1cc(-c2ccc(N(CC(=O)[O-])CC(=O)[O-])c(OC)c2)ccc1N(CC(=O)[O-])CC(=O)[O-] ZINC000071782931 521899189 /nfs/dbraw/zinc/89/91/89/521899189.db2.gz WVLHRQIONFUVLD-UHFFFAOYSA-N -4 0 476.438 1.322 50 0 JDAARL COc1cccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)c1 ZINC000012436431 525843027 /nfs/dbraw/zinc/84/30/27/525843027.db2.gz BDWFTRBKZOELFS-UHFFFAOYSA-N -2 0 458.521 1.611 50 0 JDAARL O=C([O-])c1ccc(-n2c(=O)c3cc4c(cc3c2=O)c(=O)n(-c2ccc(C(=O)[O-])cc2)c4=O)cc1 ZINC000002054563 554012719 /nfs/dbraw/zinc/01/27/19/554012719.db2.gz JEUBUSASBVASTK-UHFFFAOYSA-N -2 0 456.366 1.287 50 0 JDAARL O=C([O-])CCN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(CCC(=O)[O-])C4=O)cc2C1=O ZINC000002903824 554410310 /nfs/dbraw/zinc/41/03/10/554410310.db2.gz JUYRTGDKVKKBGB-UHFFFAOYSA-N -2 0 464.386 1.059 50 0 JDAARL O=C(CCN1C(=O)c2ccccc2C1=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000009332786 555101781 /nfs/dbraw/zinc/10/17/81/555101781.db2.gz OSDRGYHAAJZKRC-AEFFLSMTSA-N -2 0 450.838 1.413 50 0 JDAARL COc1ccccc1C(c1c([O-])nc2n(c1=O)CCS2)c1c([O-])nc2n(c1=O)CCS2 ZINC000009335061 555102425 /nfs/dbraw/zinc/10/24/25/555102425.db2.gz RKOLDZZWVGVENC-UHFFFAOYSA-N -2 0 458.521 1.611 50 0 JDAARL O=C([O-])C[C@H](NC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000009531705 555326527 /nfs/dbraw/zinc/32/65/27/555326527.db2.gz MKLDEWFVEYBALZ-MSOLQXFVSA-N -2 0 485.880 1.567 50 0 JDAARL COc1ccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)cc1OC ZINC000016946203 556183191 /nfs/dbraw/zinc/18/31/91/556183191.db2.gz HJRHZJAEXZXABN-UHFFFAOYSA-N -2 0 488.547 1.620 50 0 JDAARL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000025248413 556206088 /nfs/dbraw/zinc/20/60/88/556206088.db2.gz NTHZHXOPJILSGV-UHFFFAOYSA-N -2 0 490.943 1.869 50 0 JDAARL Cc1nonc1CN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1 ZINC000031817413 556407796 /nfs/dbraw/zinc/40/77/96/556407796.db2.gz SXTJCLKZKCAWEC-NRFANRHFSA-N -2 0 470.486 1.606 50 0 JDAARL NC(=O)[C@@H]1CCCN1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc21 ZINC000036357221 569771948 /nfs/dbraw/zinc/77/19/48/569771948.db2.gz LUEXQILLUDSFOP-LSOMNZGLSA-N -2 0 454.483 1.849 50 0 JDAARL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(S(=O)(=O)c3ccccc3)CC1)cn2CC(=O)[O-] ZINC000036359762 569772469 /nfs/dbraw/zinc/77/24/69/569772469.db2.gz WUGHMHDCOBBYBB-QFIPXVFZSA-N -2 0 487.534 1.867 50 0 JDAARL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN([C@@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)[O-] ZINC000036359847 569772578 /nfs/dbraw/zinc/77/25/78/569772578.db2.gz ZMIIHOQGDXFGFR-VFNWGFHPSA-N -2 0 479.555 1.055 50 0 JDAARL O=C([O-])CCn1cc([C@H](C(=O)[O-])N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21 ZINC000036365459 569772883 /nfs/dbraw/zinc/77/28/83/569772883.db2.gz CGIDWRLEKBXLTF-MGPUTAFESA-N -2 0 467.519 1.186 50 0 JDAARL O=c1[nH]c(=S)[nH]c([O-])c1C(c1cccc(Br)c1)c1c([O-])[nH]c(=S)[nH]c1=O ZINC000136982805 569864879 /nfs/dbraw/zinc/86/48/79/569864879.db2.gz BDYZGJCNOUWBAJ-SSDOTTSWSA-N -2 0 455.315 1.180 50 0 JDAARL O=C([O-])c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]32)c1 ZINC000239274805 570049936 /nfs/dbraw/zinc/04/99/36/570049936.db2.gz ASCQVDXTCFAZGQ-APNJTCTJSA-N -2 0 486.436 1.810 50 0 JDAARL CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000252532862 570083150 /nfs/dbraw/zinc/08/31/50/570083150.db2.gz FIUVZNZTZNDYCW-JGBLCDHPSA-N -2 0 485.578 1.893 50 0 JDAARL CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000252693332 570094551 /nfs/dbraw/zinc/09/45/51/570094551.db2.gz CLBZNVIWUAKQAI-VQHPVUNQSA-N -2 0 485.578 1.893 50 0 biogenic JDAARL Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1 ZINC000003832372 194362339 /nfs/dbraw/zinc/36/23/39/194362339.db2.gz IVTVGDXNLFLDRM-HNNXBMFYSA-N -2 0 458.496 1.977 50 0 world JDAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)c1C(=O)[O-] ZINC000009877532 195008980 /nfs/dbraw/zinc/00/89/80/195008980.db2.gz QTZRVLWQDKWBQD-UHFFFAOYSA-N -2 0 452.510 1.908 50 0 JDAARL CC(C)NC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000058009195 195361775 /nfs/dbraw/zinc/36/17/75/195361775.db2.gz RJKAFVYMRVVMEM-UHFFFAOYSA-N -2 0 466.585 1.894 50 0 JDAARL O=c1nc2n(c([O-])c1[C@@H](c1ccc3c(c1)OCO3)c1c([O-])nc3n(c1=O)CCS3)CCS2 ZINC000102876661 130349381 /nfs/dbraw/zinc/34/93/81/130349381.db2.gz SCPJXVZKCMLYPM-LBPRGKRZSA-N -2 0 472.504 1.332 50 0 JDAARL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4no[n+]([O-])c4c3)cc2)n1 ZINC000013728423 524591293 /nfs/dbraw/zinc/59/12/93/524591293.db2.gz MGVAFWKEZFVXLY-UHFFFAOYSA-N -2 0 476.496 1.470 50 0 JDAARL O=C([O-])CCCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCCC(=O)[O-])ccc1-2 ZINC000002877609 554399673 /nfs/dbraw/zinc/39/96/73/554399673.db2.gz FHAYJRZCYIBXSH-UHFFFAOYSA-N -2 0 496.563 1.544 50 0 JDAARL CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000008789970 554683112 /nfs/dbraw/zinc/68/31/12/554683112.db2.gz LSNUOLLEUCBRTQ-UNGSAITNSA-N -2 0 485.578 1.893 50 0 JDAARL O=C([O-])C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000009045596 554870180 /nfs/dbraw/zinc/87/01/80/554870180.db2.gz BTPRYLDFYKXTHI-HOTGVXAUSA-N -2 0 454.439 1.460 50 0 biogenic JDAARL O=C([O-])[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000009216197 554984132 /nfs/dbraw/zinc/98/41/32/554984132.db2.gz AAJNUQCUXATYLI-PMACEKPBSA-N -2 0 468.510 1.415 50 0 JDAARL O=S(=O)([N-]NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1 ZINC000020530116 555796394 /nfs/dbraw/zinc/79/63/94/555796394.db2.gz KLWBLALOAGFUGE-UHFFFAOYSA-N -2 0 464.554 1.457 50 0 JDAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c1C(=O)[O-] ZINC000013121352 556337111 /nfs/dbraw/zinc/33/71/11/556337111.db2.gz MVYTXHJUOIPUGH-UHFFFAOYSA-N -2 0 452.510 1.529 50 0 JDAARL COCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccs2)CC1 ZINC000063600981 569615752 /nfs/dbraw/zinc/61/57/52/569615752.db2.gz IYZLAWUXPICPPY-UHFFFAOYSA-N -2 0 496.611 1.522 50 0 JDAARL NC(=O)[C@@H]1CCCN1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc21 ZINC000036357222 569771998 /nfs/dbraw/zinc/77/19/98/569771998.db2.gz LUEXQILLUDSFOP-QZCPTFHJSA-N -2 0 454.483 1.849 50 0 JDAARL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21 ZINC000036359309 569772419 /nfs/dbraw/zinc/77/24/19/569772419.db2.gz MIZWBPASCCTTKR-NRFANRHFSA-N -2 0 457.508 1.858 50 0 JDAARL O=C([O-])CN1C(=O)COc2cc(S(=O)(=O)N[C@@H](C(=O)[O-])C34CC5CC(CC(C5)C3)C4)ccc21 ZINC000040158786 569822278 /nfs/dbraw/zinc/82/22/78/569822278.db2.gz HTJVHUBJSQWERC-AZDGHCPNSA-N -2 0 478.523 1.445 50 0 JDAARL O=C([O-])c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2C=CC3[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]32)cc1 ZINC000222212064 569883894 /nfs/dbraw/zinc/88/38/94/569883894.db2.gz WMJXRVALCBVCSF-ICDVORIESA-N -2 0 486.436 1.810 50 0 JDAARL O=C([O-])c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]32)cc1 ZINC000239432797 570052129 /nfs/dbraw/zinc/05/21/29/570052129.db2.gz WMJXRVALCBVCSF-RKGSWTEASA-N -2 0 486.436 1.810 50 0 JDAARL Cc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])N3[C@H](c4ccc(C)cc4)[C@H](C(=O)[O-])[C@H](C(=O)[O-])N23)cc1 ZINC000261491495 570169860 /nfs/dbraw/zinc/16/98/60/570169860.db2.gz DNZXWWVXGKOXGT-RKGSWTEASA-N -4 0 468.462 1.940 50 0 JDAARL Cc1ccc([C@@H]2[C@H](C(=O)[O-])[C@H](C(=O)[O-])N3[C@H](c4ccc(C)cc4)[C@H](C(=O)[O-])[C@H](C(=O)[O-])N23)cc1 ZINC000261491496 570169865 /nfs/dbraw/zinc/16/98/65/570169865.db2.gz DNZXWWVXGKOXGT-VTYCOLDWSA-N -4 0 468.462 1.940 50 0 JDAARL O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])o2)o1 ZINC000001607791 194129262 /nfs/dbraw/zinc/12/92/62/194129262.db2.gz JADQARCBSBASKV-UHFFFAOYSA-N -2 0 450.410 1.947 50 0 in-vitro JDAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c1C(=O)[O-] ZINC000009877525 195009085 /nfs/dbraw/zinc/00/90/85/195009085.db2.gz FNGBOWOJJMDQPU-UHFFFAOYSA-N -2 0 456.473 1.739 50 0 JDAARL O=c1nc2n(c([O-])c1[C@H](c1ccncc1)c1c([O-])nc3n(c1=O)CCCS3)CCCS2 ZINC000102865651 130338243 /nfs/dbraw/zinc/33/82/43/130338243.db2.gz CGIMGVYXSYCJQX-GFCCVEGCSA-N -2 0 457.537 1.778 50 0 JDAARL Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)([O-])[O-])OC4=O)cc3F)cn2)n1 ZINC000043100953 527639868 /nfs/dbraw/zinc/63/98/68/527639868.db2.gz QCGUSIANLFXSGE-GFCCVEGCSA-N -2 0 450.323 1.513 50 0 fda JDAARL O=C([O-])CC[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000008762959 554662844 /nfs/dbraw/zinc/66/28/44/554662844.db2.gz PAGXUVNTBODOJJ-OALUTQOASA-N -2 0 486.477 1.849 50 0 biogenic JDAARL O=C(CCN1C(=O)c2ccccc2C1=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000009332789 555101640 /nfs/dbraw/zinc/10/16/40/555101640.db2.gz OSDRGYHAAJZKRC-WMZOPIPTSA-N -2 0 450.838 1.413 50 0 JDAARL COc1ccc(OC)c(C(C2C(=O)N=C(SC)N=C2[O-])C2C(=O)N=C(SC)N=C2[O-])c1 ZINC000013153724 555360017 /nfs/dbraw/zinc/36/00/17/555360017.db2.gz PRMHTWMZDHYMIW-UHFFFAOYSA-N -2 0 464.525 1.906 50 0 JDAARL O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1 ZINC000019898878 555534769 /nfs/dbraw/zinc/53/47/69/555534769.db2.gz HSRHQEYJXIOZKL-UHFFFAOYSA-N -2 0 472.494 1.246 50 0 JDAARL O=C([O-])C[C@@H](NC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000025076944 556178821 /nfs/dbraw/zinc/17/88/21/556178821.db2.gz MKLDEWFVEYBALZ-ZWKOTPCHSA-N -2 0 485.880 1.567 50 0 JDAARL O=c1nc2n(c([O-])c1[C@H](c1ccc3c(c1)OCO3)c1c([O-])nc3n(c1=O)CCS3)CCS2 ZINC000017123055 556219801 /nfs/dbraw/zinc/21/98/01/556219801.db2.gz SCPJXVZKCMLYPM-GFCCVEGCSA-N -2 0 472.504 1.332 50 0 JDAARL COc1ccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)cc1 ZINC000017207276 556241103 /nfs/dbraw/zinc/24/11/03/556241103.db2.gz SWUCQQUEQBYTOQ-UHFFFAOYSA-N -2 0 458.521 1.611 50 0 JDAARL COCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000063600946 569615679 /nfs/dbraw/zinc/61/56/79/569615679.db2.gz RZIYHYHIFHOGHM-UHFFFAOYSA-N -2 0 482.584 1.132 50 0 JDAARL O=C([O-])c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CCN(CC(=O)N2CCCC2)CC1 ZINC000063600939 569615767 /nfs/dbraw/zinc/61/57/67/569615767.db2.gz GJPZNOSGICOXTE-UHFFFAOYSA-N -2 0 478.596 1.992 50 0 JDAARL O=C([O-])CCn1cc([C@@H](C(=O)[O-])N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21 ZINC000036365457 569772793 /nfs/dbraw/zinc/77/27/93/569772793.db2.gz CGIDWRLEKBXLTF-YWZLYKJASA-N -2 0 467.519 1.186 50 0 JDAARL COC(=O)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)CO2 ZINC000040122753 569816777 /nfs/dbraw/zinc/81/67/77/569816777.db2.gz GRRIHQRODPOEJZ-UHFFFAOYSA-N -2 0 454.844 1.737 50 0 JDAARL O=C(CCN1C(=O)c2ccccc2C1=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000103526640 569835653 /nfs/dbraw/zinc/83/56/53/569835653.db2.gz OSDRGYHAAJZKRC-FUHWJXTLSA-N -2 0 450.838 1.413 50 0 JDAARL O=C([O-])c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]32)cc1 ZINC000239432798 570052096 /nfs/dbraw/zinc/05/20/96/570052096.db2.gz WMJXRVALCBVCSF-XETNVZRVSA-N -2 0 486.436 1.810 50 0 JDAARL O=P([O-])([O-])OC1COc2ccccc2OCC(OP(=O)([O-])[O-])COc2ccccc2OC1 ZINC000004552106 194391878 /nfs/dbraw/zinc/39/18/78/194391878.db2.gz AVZYPGJNPDGFNL-UHFFFAOYSA-N -4 0 492.310 1.871 50 0 JDAARL CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000012866893 195161708 /nfs/dbraw/zinc/16/17/08/195161708.db2.gz RARXGKUACOYCAU-NOLJZWGESA-N -2 0 457.524 1.209 50 0 biogenic JDAARL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)N1CCC(C(=O)NCCC(=O)[O-])CC1 ZINC000012885861 195170387 /nfs/dbraw/zinc/17/03/87/195170387.db2.gz IONXIXRVJSSVCH-UHFFFAOYSA-N -2 0 450.875 1.832 50 0 biogenic JDAARL COCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccs2)CC1 ZINC000063600984 195432385 /nfs/dbraw/zinc/43/23/85/195432385.db2.gz CEPOIPQHFFJYIY-UHFFFAOYSA-N -2 0 482.584 1.132 50 0 JDAARL COc1ccc(C(C2C(=O)N=C(SC)N=C2[O-])C2C(=O)N=C(SC)N=C2[O-])cc1OC ZINC000016213515 523795744 /nfs/dbraw/zinc/79/57/44/523795744.db2.gz LZFSGFCTTWQGIC-UHFFFAOYSA-N -2 0 464.525 1.906 50 0 JDAARL O=C([O-])CCn1cc([C@H](C(=O)[O-])N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21 ZINC000036365455 527603759 /nfs/dbraw/zinc/60/37/59/527603759.db2.gz CGIDWRLEKBXLTF-FOIQADDNSA-N -2 0 467.519 1.186 50 0 JDAARL O=C([O-])CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009059019 554877666 /nfs/dbraw/zinc/87/76/66/554877666.db2.gz ODIXVRNGZMHQCI-RBUKOAKNSA-N -2 0 478.461 1.801 50 0 biogenic JDAARL O=C([O-])C[C@H](NC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000009531704 555326598 /nfs/dbraw/zinc/32/65/98/555326598.db2.gz MKLDEWFVEYBALZ-ROUUACIJSA-N -2 0 485.880 1.567 50 0 JDAARL COc1cc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)[O-])c(C(=O)[O-])cc1OC ZINC000009610501 555441043 /nfs/dbraw/zinc/44/10/43/555441043.db2.gz ZOZJQJURVGAJAN-UHFFFAOYSA-N -2 0 478.479 1.957 50 0 JDAARL O=C([O-])CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c3ccccc3nc21)C(=O)[O-] ZINC000013592377 555527215 /nfs/dbraw/zinc/52/72/15/555527215.db2.gz QMUGDBJAYNMVHQ-MSOLQXFVSA-N -2 0 479.493 1.611 50 0 JDAARL Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(C)c1N(C)S(=O)(=O)c1ccccc1 ZINC000010434512 555709354 /nfs/dbraw/zinc/70/93/54/555709354.db2.gz KOCQLPXQLIRMLA-MRXNPFEDSA-N -2 0 484.552 1.725 50 0 JDAARL Cn1cnnc1Sc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)CO2 ZINC000023144439 556022932 /nfs/dbraw/zinc/02/29/32/556022932.db2.gz MKELFZZMKPGROS-UHFFFAOYSA-N -2 0 475.508 1.577 50 0 JDAARL CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000015959853 556092045 /nfs/dbraw/zinc/09/20/45/556092045.db2.gz FIUVZNZTZNDYCW-FTENBXGMSA-N -2 0 485.578 1.893 50 0 JDAARL CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000012883344 556123939 /nfs/dbraw/zinc/12/39/39/556123939.db2.gz LSNUOLLEUCBRTQ-OBQMCRIKSA-N -2 0 485.578 1.893 50 0 JDAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)NC2CCC(O)CC2)cc1 ZINC000024747732 556148415 /nfs/dbraw/zinc/14/84/15/556148415.db2.gz QOIOUYGVAWNBNV-UHFFFAOYSA-N -2 0 484.552 1.776 50 0 JDAARL Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(C(=O)[O-])c(C)c3C(=O)[O-])CC2)s1 ZINC000013121351 556337191 /nfs/dbraw/zinc/33/71/91/556337191.db2.gz PIHPWVBBNFUSAW-UHFFFAOYSA-N -2 0 458.539 1.970 50 0 JDAARL O=C([O-])c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000063600979 569615713 /nfs/dbraw/zinc/61/57/13/569615713.db2.gz CXUMJKRFOVDAQM-UHFFFAOYSA-N -2 0 478.596 1.992 50 0 JDAARL NC(=O)[C@@H]1CCCN1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])ccc21 ZINC000036353958 569771637 /nfs/dbraw/zinc/77/16/37/569771637.db2.gz BWAZIXXSFLWCIY-QXGSTGNESA-N -2 0 454.483 1.849 50 0 JDAARL NC(=O)[C@@H]1CCCN1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])ccc21 ZINC000036353955 569771693 /nfs/dbraw/zinc/77/16/93/569771693.db2.gz BWAZIXXSFLWCIY-LNMJFAINSA-N -2 0 454.483 1.849 50 0 JDAARL NC(=O)[C@@H]1CCCN1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc21 ZINC000036357220 569771978 /nfs/dbraw/zinc/77/19/78/569771978.db2.gz LUEXQILLUDSFOP-WXRFYESLSA-N -2 0 454.483 1.849 50 0 JDAARL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN([C@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)[O-] ZINC000036359849 569772595 /nfs/dbraw/zinc/77/25/95/569772595.db2.gz ZMIIHOQGDXFGFR-BTYIYWSLSA-N -2 0 479.555 1.055 50 0 JDAARL CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000252694519 570094820 /nfs/dbraw/zinc/09/48/20/570094820.db2.gz LSNUOLLEUCBRTQ-OVWQWFNUSA-N -2 0 485.578 1.893 50 0 biogenic JDAARL Cc1ccc([C@@H]2[C@H](C(=O)[O-])[C@@H](C(=O)[O-])N3[C@H](c4ccc(C)cc4)[C@H](C(=O)[O-])[C@H](C(=O)[O-])N23)cc1 ZINC000261491497 570169850 /nfs/dbraw/zinc/16/98/50/570169850.db2.gz DNZXWWVXGKOXGT-YDETXVTLSA-N -4 0 468.462 1.940 50 0 JDAARL O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N([N-]C(=O)c2cccnc2)C3=O)cc1 ZINC000002195779 194158061 /nfs/dbraw/zinc/15/80/61/194158061.db2.gz WWKXRQJZVNKZDW-UHFFFAOYSA-N -2 0 451.416 1.554 50 0 JDAARL CCOc1cc(C(C2C(=O)N=C(SC)N=C2[O-])C2C(=O)N=C(SC)N=C2[O-])ccc1O ZINC000008716674 194478696 /nfs/dbraw/zinc/47/86/96/194478696.db2.gz NHQTUYSVWWJWHH-UHFFFAOYSA-N -2 0 464.525 1.993 50 0 JDAARL CC[C@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@@H](CC)C(=O)[O-])ccc1-2)C(=O)[O-] ZINC000009640582 194844822 /nfs/dbraw/zinc/84/48/22/194844822.db2.gz ZRBXMEJISUSWKV-OALUTQOASA-N -2 0 496.563 1.541 50 0 JDAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)c1C(=O)[O-] ZINC000009877506 195009094 /nfs/dbraw/zinc/00/90/94/195009094.db2.gz FSKHISOSUCFELJ-UHFFFAOYSA-N -2 0 466.537 1.919 50 0 JDAARL COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1OC ZINC000009955264 195036115 /nfs/dbraw/zinc/03/61/15/195036115.db2.gz VXAXVJMREQVWFB-UHFFFAOYSA-N -2 0 486.524 1.224 50 0 JDAARL CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000012874078 195165178 /nfs/dbraw/zinc/16/51/78/195165178.db2.gz JQRKZEFSRLKYRD-UAVUOLJFSA-N -2 0 484.509 1.662 50 0 biogenic JDAARL O=c1nc2n(c([O-])c1[C@@H](c1ccncc1)c1c([O-])nc3n(c1=O)CCCS3)CCCS2 ZINC000008818373 554702178 /nfs/dbraw/zinc/70/21/78/554702178.db2.gz CGIMGVYXSYCJQX-LBPRGKRZSA-N -2 0 457.537 1.778 50 0 JDAARL CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000008918237 554814398 /nfs/dbraw/zinc/81/43/98/554814398.db2.gz SKJCKAJUWUKHAY-KMFMINBZSA-N -2 0 471.551 1.599 50 0 biogenic JDAARL O=C([O-])CCCN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(CCCC(=O)[O-])C4=O)cc2C1=O ZINC000009404784 555163307 /nfs/dbraw/zinc/16/33/07/555163307.db2.gz HLBLIQLSJOGVEI-UHFFFAOYSA-N -2 0 492.440 1.839 50 0 JDAARL CC[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@H](CC)C(=O)[O-])ccc1-2)C(=O)[O-] ZINC000009640596 555350590 /nfs/dbraw/zinc/35/05/90/555350590.db2.gz ZRBXMEJISUSWKV-RTBURBONSA-N -2 0 496.563 1.541 50 0 JDAARL COc1cc(C(C2C(=O)N=C(SC)N=C2[O-])C2C(=O)N=C(SC)N=C2[O-])cc(OC)c1OC ZINC000013153707 555359631 /nfs/dbraw/zinc/35/96/31/555359631.db2.gz WJOYFKJVXKIUTJ-UHFFFAOYSA-N -2 0 494.551 1.914 50 0 JDAARL Cn1c([O-])c(C(c2ccc(F)cc2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000013748112 555607362 /nfs/dbraw/zinc/60/73/62/555607362.db2.gz CMBGAXOZYJJIHK-UHFFFAOYSA-N -2 0 450.517 1.950 50 0 JDAARL NS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000015230922 555889531 /nfs/dbraw/zinc/88/95/31/555889531.db2.gz MGJSERULEGLIAY-UHFFFAOYSA-N -2 0 474.567 1.392 50 0 JDAARL CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000015959277 556091070 /nfs/dbraw/zinc/09/10/70/556091070.db2.gz LSNUOLLEUCBRTQ-IOTAOYMUSA-N -2 0 485.578 1.893 50 0 JDAARL CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000012864805 556120323 /nfs/dbraw/zinc/12/03/23/556120323.db2.gz SKJCKAJUWUKHAY-QRTARXTBSA-N -2 0 471.551 1.599 50 0 biogenic JDAARL O=C([O-])C[C@@H](NC(=O)[C@@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)[O-] ZINC000025076939 556178709 /nfs/dbraw/zinc/17/87/09/556178709.db2.gz MKLDEWFVEYBALZ-QZTJIDSGSA-N -2 0 485.880 1.567 50 0 JDAARL COc1cc(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)ccc1O ZINC000016945782 556182843 /nfs/dbraw/zinc/18/28/43/556182843.db2.gz HWOVZWMZUDGDEG-UHFFFAOYSA-N -2 0 474.520 1.317 50 0 JDAARL COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000032926240 556543264 /nfs/dbraw/zinc/54/32/64/556543264.db2.gz AFTHGQONGQMDHM-OAHLLOKOSA-N -2 0 482.536 1.420 50 0 JDAARL COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C ZINC000032926246 556543272 /nfs/dbraw/zinc/54/32/72/556543272.db2.gz MQBQKHOFPLMUKN-INIZCTEOSA-N -2 0 496.563 1.728 50 0 JDAARL CN(C)C(=O)CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(Br)cc23)CC1 ZINC000036353547 569771488 /nfs/dbraw/zinc/77/14/88/569771488.db2.gz AJEHZDYKCNOQDM-IBGZPJMESA-N -2 0 481.347 1.320 50 0 JDAARL NC(=O)[C@@H]1CCCN1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])ccc21 ZINC000036353957 569771671 /nfs/dbraw/zinc/77/16/71/569771671.db2.gz BWAZIXXSFLWCIY-LTDCPUDJSA-N -2 0 454.483 1.849 50 0 JDAARL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN([C@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)[O-] ZINC000036359850 569772529 /nfs/dbraw/zinc/77/25/29/569772529.db2.gz ZMIIHOQGDXFGFR-YCRPNKLZSA-N -2 0 479.555 1.055 50 0 JDAARL Cc1nonc1CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1 ZINC000036365915 569773007 /nfs/dbraw/zinc/77/30/07/569773007.db2.gz XXAGYDGIFWMGBY-OAQYLSRUSA-N -2 0 470.486 1.606 50 0 JDAARL COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2cccc(Cn3[n-]c(=O)ccc3=O)c2)c1 ZINC000040152638 569820274 /nfs/dbraw/zinc/82/02/74/569820274.db2.gz PAECWOLSDHYFSW-UHFFFAOYSA-N -2 0 473.463 1.371 50 0 JDAARL O=C([O-])CN1C(=O)COc2cc(S(=O)(=O)N[C@H](C(=O)[O-])C34CC5CC(CC(C5)C3)C4)ccc21 ZINC000040158787 569822242 /nfs/dbraw/zinc/82/22/42/569822242.db2.gz HTJVHUBJSQWERC-IPKXXJKPSA-N -2 0 478.523 1.445 50 0 JDAARL O=C(CCN1C(=O)c2ccccc2C1=O)c1[n-][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000103526634 569835628 /nfs/dbraw/zinc/83/56/28/569835628.db2.gz OSDRGYHAAJZKRC-SJLPKXTDSA-N -2 0 450.838 1.413 50 0 JDAARL O=C([O-])c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2C=CC3[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]32)c1 ZINC000216047074 569877848 /nfs/dbraw/zinc/87/78/48/569877848.db2.gz ASCQVDXTCFAZGQ-ICDVORIESA-N -2 0 486.436 1.810 50 0 JDAARL CC(C)C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2C(=O)N([C@@H](CC(C)C)C(=O)[O-])C(=O)[C@H]21 ZINC000239402615 570051462 /nfs/dbraw/zinc/05/14/62/570051462.db2.gz QVTBAJCUTAIVEU-NYAKCOCZSA-N -2 0 474.510 1.003 50 0 JDAARL CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000252532863 570083137 /nfs/dbraw/zinc/08/31/37/570083137.db2.gz FIUVZNZTZNDYCW-VDVWRRBOSA-N -2 0 485.578 1.893 50 0 JDAARL CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000252694518 570094847 /nfs/dbraw/zinc/09/48/47/570094847.db2.gz LSNUOLLEUCBRTQ-NBOOPKSLSA-N -2 0 485.578 1.893 50 0 biogenic JDAARL Cc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](C(=O)[O-])N3[C@H](c4ccc(C)cc4)[C@H](C(=O)[O-])[C@H](C(=O)[O-])N23)cc1 ZINC000261491494 570169851 /nfs/dbraw/zinc/16/98/51/570169851.db2.gz DNZXWWVXGKOXGT-DNDRQTMDSA-N -4 0 468.462 1.940 50 0 JDAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000003886749 194366739 /nfs/dbraw/zinc/36/67/39/194366739.db2.gz YTDDALZPKHJNCA-UHFFFAOYSA-N -2 0 490.943 1.869 50 0 JDAARL CC(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-] ZINC000004289579 194387229 /nfs/dbraw/zinc/38/72/29/194387229.db2.gz CDXURJOCZAIXFK-VIFPVBQESA-N -2 0 475.020 1.733 50 0 JDAARL C[C@H](C[C@H](C)C(=O)N1CCOCCN(C(=O)[C@@H](C)C[C@H](C)C(=O)[O-])CCOCC1)C(=O)[O-] ZINC000004388896 194388840 /nfs/dbraw/zinc/38/88/40/194388840.db2.gz IQKQJJQMOVTBEV-XLAORIBOSA-N -2 0 458.552 1.184 50 0 JDAARL C[C@H](C[C@H](C)C(=O)N1CCOCCN(C(=O)[C@@H](C)C[C@@H](C)C(=O)[O-])CCOCC1)C(=O)[O-] ZINC000004388894 194388862 /nfs/dbraw/zinc/38/88/62/194388862.db2.gz IQKQJJQMOVTBEV-WNRNVDISSA-N -2 0 458.552 1.184 50 0 JDAARL C[C@H](C[C@@H](C)C(=O)N1CCOCCN(C(=O)[C@@H](C)C[C@@H](C)C(=O)[O-])CCOCC1)C(=O)[O-] ZINC000004388895 194388865 /nfs/dbraw/zinc/38/88/65/194388865.db2.gz IQKQJJQMOVTBEV-XMTFNYHQSA-N -2 0 458.552 1.184 50 0 JDAARL CC(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccs2)CC1 ZINC000058009486 195362030 /nfs/dbraw/zinc/36/20/30/195362030.db2.gz TVLSWADAMMYNOT-UHFFFAOYSA-N -2 0 466.585 1.894 50 0 JDAARL COC(=O)c1ccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)cc1 ZINC000013557459 521983125 /nfs/dbraw/zinc/98/31/25/521983125.db2.gz ZRMJIKUZPAYFKO-UHFFFAOYSA-N -2 0 486.531 1.389 50 0 JDAARL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(S(=O)(=O)c3ccccc3)CC1)cn2CC(=O)[O-] ZINC000036359763 525603629 /nfs/dbraw/zinc/60/36/29/525603629.db2.gz WUGHMHDCOBBYBB-JOCHJYFZSA-N -2 0 487.534 1.867 50 0 JDAARL COc1cccc(C(c2c([O-])nc(SC)n(C)c2=O)c2c([O-])nc(SC)n(C)c2=O)c1 ZINC000016213297 525842871 /nfs/dbraw/zinc/84/28/71/525842871.db2.gz NGZWQUSSLNPXQI-UHFFFAOYSA-N -2 0 462.553 1.918 50 0 JDAARL O=C([O-])c1cccc(-n2c(=O)c3cc4c(cc3c2=O)c(=O)n(-c2cccc(C(=O)[O-])c2)c4=O)c1 ZINC000002461980 554223552 /nfs/dbraw/zinc/22/35/52/554223552.db2.gz AJJXQGDWZRZSSK-UHFFFAOYSA-N -2 0 456.366 1.287 50 0 JDAARL C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000008790785 554683994 /nfs/dbraw/zinc/68/39/94/554683994.db2.gz NLJVCNKZLODQPT-RDJZCZTQSA-N -2 0 491.541 1.504 50 0 biogenic JDAARL Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2sc(C(=O)[O-])c(C)c2C(=O)[O-])CC1 ZINC000009723128 555454620 /nfs/dbraw/zinc/45/46/20/555454620.db2.gz OCIIBFGWFGTHMB-UHFFFAOYSA-N -2 0 458.539 1.970 50 0 JDAARL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CCC(=O)NCCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013576433 555515540 /nfs/dbraw/zinc/51/55/40/555515540.db2.gz FYXAUSHECDRYOH-HNNXBMFYSA-N -2 0 450.875 1.975 50 0 JDAARL CC(=O)NC1C(=O)N=C(SC/C=C/CSC2=NC(=O)C(NC(C)=O)C([O-])=N2)N=C1[O-] ZINC000013124955 556340492 /nfs/dbraw/zinc/34/04/92/556340492.db2.gz FPXBECVKSCWRJK-ONEGZZNKSA-N -2 0 454.490 1.446 50 0 JDAARL COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C ZINC000032926244 556543361 /nfs/dbraw/zinc/54/33/61/556543361.db2.gz MQBQKHOFPLMUKN-MRXNPFEDSA-N -2 0 496.563 1.728 50 0 JDAARL COc1ccc(C(c2c([O-])nc(SC)n(C)c2=O)c2c([O-])nc(SC)n(C)c2=O)cc1O ZINC000008716682 569596526 /nfs/dbraw/zinc/59/65/26/569596526.db2.gz VPTYOXPKWYDHTF-UHFFFAOYSA-N -2 0 478.552 1.623 50 0 JDAARL NC(=O)[C@@H]1CCCN1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])ccc21 ZINC000036353953 569771687 /nfs/dbraw/zinc/77/16/87/569771687.db2.gz BWAZIXXSFLWCIY-PDWMJMLSSA-N -2 0 454.483 1.849 50 0 JDAARL NC(=O)[C@@H]1CCCN1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc21 ZINC000036357223 569771987 /nfs/dbraw/zinc/77/19/87/569771987.db2.gz LUEXQILLUDSFOP-FTUNRGFVSA-N -2 0 454.483 1.849 50 0 JDAARL CS(=O)(=O)N1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036359685 569772373 /nfs/dbraw/zinc/77/23/73/569772373.db2.gz QQVBHGMPVRXHKD-QGZVFWFLSA-N -2 0 488.360 1.581 50 0 JDAARL Cc1nonc1CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1 ZINC000036365913 569772851 /nfs/dbraw/zinc/77/28/51/569772851.db2.gz XXAGYDGIFWMGBY-NRFANRHFSA-N -2 0 470.486 1.606 50 0 JDAARL O=C([O-])CCn1cc([C@@H](C(=O)[O-])N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccc(F)cc21 ZINC000036365454 569772879 /nfs/dbraw/zinc/77/28/79/569772879.db2.gz CGIDWRLEKBXLTF-QRWLVFNGSA-N -2 0 467.519 1.186 50 0 JDAARL O=c1[nH]c(=S)[nH]c([O-])c1C(c1cccc(Br)c1)c1c([O-])[nH]c(=S)[nH]c1=O ZINC000136982855 569864819 /nfs/dbraw/zinc/86/48/19/569864819.db2.gz BDYZGJCNOUWBAJ-ZETCQYMHSA-N -2 0 455.315 1.180 50 0 JDAARL O=C([O-])c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]32)c1 ZINC000239274806 570049951 /nfs/dbraw/zinc/04/99/51/570049951.db2.gz ASCQVDXTCFAZGQ-RKGSWTEASA-N -2 0 486.436 1.810 50 0 JDAARL CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000252693652 570094589 /nfs/dbraw/zinc/09/45/89/570094589.db2.gz FIUVZNZTZNDYCW-JLOCXQCDSA-N -2 0 485.578 1.893 50 0 biogenic JDAARL CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000252693650 570094627 /nfs/dbraw/zinc/09/46/27/570094627.db2.gz FIUVZNZTZNDYCW-DNCCFGNJSA-N -2 0 485.578 1.893 50 0 biogenic JDAARL CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000252695215 570095046 /nfs/dbraw/zinc/09/50/46/570095046.db2.gz WJAYKERDJIGNJG-JKQORVJESA-N -2 0 471.551 1.502 50 0 biogenic JDAARL Cc1ccc(-n2c(=O)c3cc4c(cc3c2=O)c(=O)n(-c2ccc(C)cc2C(=O)[O-])c4=O)c(C(=O)[O-])c1 ZINC000003142999 194231474 /nfs/dbraw/zinc/23/14/74/194231474.db2.gz DHJSYSJMEQNPKH-UHFFFAOYSA-N -2 0 484.420 1.904 50 0 JDAARL O=C([O-])CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000009044487 194509604 /nfs/dbraw/zinc/50/96/04/194509604.db2.gz WVNGLSWNTBKLHM-SJORKVTESA-N -2 0 468.466 1.850 50 0 biogenic JDAARL CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000012866884 195161746 /nfs/dbraw/zinc/16/17/46/195161746.db2.gz RARXGKUACOYCAU-INWMFGNUSA-N -2 0 457.524 1.209 50 0 biogenic JDAARL CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000012870295 195163159 /nfs/dbraw/zinc/16/31/59/195163159.db2.gz HAYBCFSKKYJKSR-ROUUACIJSA-N -2 0 491.541 1.405 50 0 biogenic JDAARL CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cccs2)CC1 ZINC000058009490 195362164 /nfs/dbraw/zinc/36/21/64/195362164.db2.gz VJJUNWQWIQKXPI-UHFFFAOYSA-N -2 0 466.585 1.895 50 0 JDAARL O=C([O-])CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000008876706 554771845 /nfs/dbraw/zinc/77/18/45/554771845.db2.gz WVNGLSWNTBKLHM-IRXDYDNUSA-N -2 0 468.466 1.200 50 0 biogenic JDAARL CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)ccc21 ZINC000009677185 555401618 /nfs/dbraw/zinc/40/16/18/555401618.db2.gz DLJUXXFWKMFGMK-UHFFFAOYSA-N -2 0 460.464 1.795 50 0 JDAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)CCc3cccs3)CC2)c1C(=O)[O-] ZINC000009723066 555454450 /nfs/dbraw/zinc/45/44/50/555454450.db2.gz ONKKSTGZVLWLDH-UHFFFAOYSA-N -2 0 472.566 1.980 50 0 JDAARL O=C([O-])CC[C@@H](NC(=O)c1cccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1)C(=O)[O-] ZINC000013576870 555516229 /nfs/dbraw/zinc/51/62/29/555516229.db2.gz KEWNXMBPGOQBLL-MSOLQXFVSA-N -2 0 451.435 1.628 50 0 JDAARL CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000015959276 556091160 /nfs/dbraw/zinc/09/11/60/556091160.db2.gz LSNUOLLEUCBRTQ-AJTLQJAISA-N -2 0 485.578 1.893 50 0 JDAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)c3ccccc3C)CC2)c1C(=O)[O-] ZINC000013121354 556337109 /nfs/dbraw/zinc/33/71/09/556337109.db2.gz QWMZNAXSBYXOJL-UHFFFAOYSA-N -2 0 452.510 1.908 50 0 JDAARL COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000032926242 556543198 /nfs/dbraw/zinc/54/31/98/556543198.db2.gz AFTHGQONGQMDHM-HNNXBMFYSA-N -2 0 482.536 1.420 50 0 JDAARL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN([C@@H]3CCS(=O)(=O)C3)CC1)cn2CCC(=O)[O-] ZINC000036359848 569772525 /nfs/dbraw/zinc/77/25/25/569772525.db2.gz ZMIIHOQGDXFGFR-QVKFZJNVSA-N -2 0 479.555 1.055 50 0 JDAARL O=C([O-])c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]32)c1 ZINC000239274807 570049937 /nfs/dbraw/zinc/04/99/37/570049937.db2.gz ASCQVDXTCFAZGQ-XETNVZRVSA-N -2 0 486.436 1.810 50 0 JDAARL Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1 ZINC000001625751 194129864 /nfs/dbraw/zinc/12/98/64/194129864.db2.gz IVTVGDXNLFLDRM-OAHLLOKOSA-N -2 0 458.496 1.977 50 0 JDAARL O=C([O-])CN(CC(=O)[O-])c1ccccc1OCCOc1ccccc1N(CC(=O)[O-])CC(=O)[O-] ZINC000003860554 194364875 /nfs/dbraw/zinc/36/48/75/194364875.db2.gz FTEDXVNDVHYDQW-UHFFFAOYSA-N -4 0 476.438 1.096 50 0 in-vitro JDAARL C[C@H](C[C@H](C)C(=O)N1CCOCCN(C(=O)[C@H](C)C[C@H](C)C(=O)[O-])CCOCC1)C(=O)[O-] ZINC000004388897 194388907 /nfs/dbraw/zinc/38/89/07/194388907.db2.gz IQKQJJQMOVTBEV-FZDBZEDMSA-N -2 0 458.552 1.184 50 0 JDAARL CC[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)N[C@@H](CC)C(=O)[O-])ccc1-2)C(=O)[O-] ZINC000009640589 194844879 /nfs/dbraw/zinc/84/48/79/194844879.db2.gz ZRBXMEJISUSWKV-KDURUIRLSA-N -2 0 496.563 1.541 50 0 JDAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)Cc3cccs3)CC2)c1C(=O)[O-] ZINC000009723050 194918722 /nfs/dbraw/zinc/91/87/22/194918722.db2.gz WFQPBJDGXFRCCW-UHFFFAOYSA-N -2 0 458.539 1.590 50 0 JDAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)c3cccc(C)c3)CC2)c1C(=O)[O-] ZINC000009877550 195008992 /nfs/dbraw/zinc/00/89/92/195008992.db2.gz XEXHJCWLLYOFGE-UHFFFAOYSA-N -2 0 452.510 1.908 50 0 JDAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1C(=O)[O-] ZINC000009877544 195009131 /nfs/dbraw/zinc/00/91/31/195009131.db2.gz XTUOYUIDNSEJKK-UHFFFAOYSA-N -2 0 456.473 1.739 50 0 JDAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000012769336 195116410 /nfs/dbraw/zinc/11/64/10/195116410.db2.gz CAAWEEXIFJWYEX-UHFFFAOYSA-N -2 0 474.488 1.354 50 0 JDAARL CCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000058009198 195361862 /nfs/dbraw/zinc/36/18/62/195361862.db2.gz WBCYWSPBNPMXGP-UHFFFAOYSA-N -2 0 466.585 1.895 50 0 JDAARL O=C([O-])c1ccccc1-n1c(=O)c2cc3c(cc2c1=O)c(=O)n(-c1ccccc1C(=O)[O-])c3=O ZINC000002462030 554223567 /nfs/dbraw/zinc/22/35/67/554223567.db2.gz IMECLTBCFXXIPZ-UHFFFAOYSA-N -2 0 456.366 1.287 50 0 JDAARL O=C([O-])CCN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(CCC(=O)[O-])C4=O)cc2C1=O ZINC000008828579 554718937 /nfs/dbraw/zinc/71/89/37/554718937.db2.gz CJNSGGYBLPWMMO-UHFFFAOYSA-N -2 0 452.375 1.620 50 0 JDAARL CN(C)c1ccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)cc1 ZINC000009309527 555084674 /nfs/dbraw/zinc/08/46/74/555084674.db2.gz LSFMBJYWIALZNN-UHFFFAOYSA-N -2 0 471.564 1.669 50 0 JDAARL CCOc1cc(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)ccc1O ZINC000009339704 555108348 /nfs/dbraw/zinc/10/83/48/555108348.db2.gz FHUZFBKVOAQAAE-UHFFFAOYSA-N -2 0 488.547 1.707 50 0 JDAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)Cc3ccsc3)CC2)c1C(=O)[O-] ZINC000009723056 555454329 /nfs/dbraw/zinc/45/43/29/555454329.db2.gz IFPXZOOGLFTWHE-UHFFFAOYSA-N -2 0 458.539 1.590 50 0 JDAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1C(=O)[O-] ZINC000009723058 555454384 /nfs/dbraw/zinc/45/43/84/555454384.db2.gz QPMFROAGGLXJRR-UHFFFAOYSA-N -2 0 470.500 1.668 50 0 JDAARL COc1ccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)c(OC)c1 ZINC000013765275 555612872 /nfs/dbraw/zinc/61/28/72/555612872.db2.gz NOPQUUQMPZJRHG-UHFFFAOYSA-N -2 0 488.547 1.620 50 0 JDAARL Cc1c(C(=O)[O-])cccc1-n1c(=O)c2cc3c(cc2c1=O)c(=O)n(-c1cccc(C(=O)[O-])c1C)c3=O ZINC000013881498 555640013 /nfs/dbraw/zinc/64/00/13/555640013.db2.gz QNSIKWWROXUSKX-UHFFFAOYSA-N -2 0 484.420 1.904 50 0 JDAARL Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(C)c1N(C)S(=O)(=O)c1ccccc1 ZINC000010434511 555709421 /nfs/dbraw/zinc/70/94/21/555709421.db2.gz KOCQLPXQLIRMLA-INIZCTEOSA-N -2 0 484.552 1.725 50 0 JDAARL CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000012882584 556123983 /nfs/dbraw/zinc/12/39/83/556123983.db2.gz FIUVZNZTZNDYCW-APAGFOPOSA-N -2 0 485.578 1.893 50 0 JDAARL Cc1nonc1CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1 ZINC000031817408 556407377 /nfs/dbraw/zinc/40/73/77/556407377.db2.gz SXTJCLKZKCAWEC-OAQYLSRUSA-N -2 0 470.486 1.606 50 0 JDAARL COCCCNC(=O)CN1CCN(c2ccc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000063600944 569615670 /nfs/dbraw/zinc/61/56/70/569615670.db2.gz YOHZMXRLRKNKOM-UHFFFAOYSA-N -2 0 496.611 1.522 50 0 JDAARL Nc1c2cc(S(=O)(=O)[O-])cc3c2c(cc1S(=O)(=O)[O-])C(=O)N(Cc1ccccc1)C3=O ZINC000095471061 569723277 /nfs/dbraw/zinc/72/32/77/569723277.db2.gz IFHTXSNSTMWDJW-UHFFFAOYSA-N -2 0 462.461 1.712 50 0 JDAARL CN(C)C(=O)CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(Br)cc23)CC1 ZINC000036353549 569771523 /nfs/dbraw/zinc/77/15/23/569771523.db2.gz AJEHZDYKCNOQDM-LJQANCHMSA-N -2 0 481.347 1.320 50 0 JDAARL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21 ZINC000036359310 569772399 /nfs/dbraw/zinc/77/23/99/569772399.db2.gz MIZWBPASCCTTKR-OAQYLSRUSA-N -2 0 457.508 1.858 50 0 JDAARL CS(=O)(=O)N1CCN([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036359684 569772430 /nfs/dbraw/zinc/77/24/30/569772430.db2.gz QQVBHGMPVRXHKD-KRWDZBQOSA-N -2 0 488.360 1.581 50 0 JDAARL O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3cnc(-c4cccc(F)c4)nc3)cc21 ZINC000040156804 569821298 /nfs/dbraw/zinc/82/12/98/569821298.db2.gz CZPDQCFOQYAJHK-UHFFFAOYSA-N -2 0 458.427 1.894 50 0 JDAARL O=C([O-])CCOCC(COCCC(=O)[O-])(COCCC(=O)[O-])NC(=O)OCc1ccccc1 ZINC000140253159 569867400 /nfs/dbraw/zinc/86/74/00/569867400.db2.gz NQLURFNELQYXEY-UHFFFAOYSA-N -3 0 471.459 1.126 50 0 JDAARL CC(C)C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C(=O)N([C@H](CC(C)C)C(=O)[O-])C(=O)[C@H]21 ZINC000239402614 570051427 /nfs/dbraw/zinc/05/14/27/570051427.db2.gz QVTBAJCUTAIVEU-ANFMHUHESA-N -2 0 474.510 1.003 50 0 JDAARL CC(C)C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C(=O)N([C@@H](CC(C)C)C(=O)[O-])C(=O)[C@H]21 ZINC000239402616 570051440 /nfs/dbraw/zinc/05/14/40/570051440.db2.gz QVTBAJCUTAIVEU-UBTCAPSASA-N -2 0 474.510 1.003 50 0 JDAARL CC(C)C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@H]2C(=O)N([C@H](CC(C)C)C(=O)[O-])C(=O)[C@H]21 ZINC000239402617 570051457 /nfs/dbraw/zinc/05/14/57/570051457.db2.gz QVTBAJCUTAIVEU-ZVICYIGHSA-N -2 0 474.510 1.003 50 0 JDAARL O=C([O-])c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]32)cc1 ZINC000239432796 570052115 /nfs/dbraw/zinc/05/21/15/570052115.db2.gz WMJXRVALCBVCSF-APNJTCTJSA-N -2 0 486.436 1.810 50 0 JDAARL