smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C(=O)N2c3ccccc3[C@](O)(C[C@H](C(=O)[O-])n3cnc4ccccc4c3=O)[C@@H]2N1O ZINC000229766086 291452504 /nfs/dbraw/zinc/45/25/04/291452504.db2.gz GVRDYBOOMKTYKH-DHJUGAMNSA-N -1 0 450.451 1.456 40 0 biogenic,in-vitro JDABRM Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000021010372 195266434 /nfs/dbraw/zinc/26/64/34/195266434.db2.gz CEAHKLIOWQZPPP-JSGCOSHPSA-N -1 0 454.530 1.380 40 0 JDABRM CNC(=O)c1cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)NC(C)C)ccc2OC)ccc1OC ZINC000020488615 521789852 /nfs/dbraw/zinc/78/98/52/521789852.db2.gz ULCTUBZNZWRSDR-UHFFFAOYSA-N -1 0 471.557 1.551 40 0 JDABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 ZINC000014867931 524879847 /nfs/dbraw/zinc/87/98/47/524879847.db2.gz AXXOXRRTSYKRCV-UHFFFAOYSA-N -1 0 455.558 1.441 40 0 JDABRM COc1ccc([C@@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1 ZINC000012420460 525211093 /nfs/dbraw/zinc/21/10/93/525211093.db2.gz PVGNDPBTWWLNIV-IKVZYYAVSA-N -1 0 489.488 1.636 40 0 JDABRM CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C)C(=O)[O-] ZINC000005461715 525549758 /nfs/dbraw/zinc/54/97/58/525549758.db2.gz GYNVPWWPWDILSW-FRRDWIJNSA-N -1 0 451.611 1.460 40 0 JDABRM O=C([O-])[C@@H]1O[C@H](Oc2ccc([C@@]3(c4ccc(O)cc4)OC(=O)c4ccccc43)cc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000004900799 526293603 /nfs/dbraw/zinc/29/36/03/526293603.db2.gz FXJYOZKDDSONLX-DULFJFJWSA-N -1 0 494.452 1.126 40 0 JDABRM Cc1nc(-[n+]2nc(-c3cccc(OCC(=O)[O-])c3)nn2-c2ccc(S(=O)(=O)[O-])cc2)sc1C ZINC000014983314 526559634 /nfs/dbraw/zinc/55/96/34/526559634.db2.gz APRZHQXAAWPYHS-UHFFFAOYSA-O -1 0 488.527 1.994 40 0 JDABRM Nn1c(=O)c(CCC(=O)[O-])nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000022799534 527582958 /nfs/dbraw/zinc/58/29/58/527582958.db2.gz VZAQISKIIMVFQE-UHFFFAOYSA-N -1 0 451.814 1.772 40 0 JDABRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccn(C)n4)CC3)cc21 ZINC000002745723 554323747 /nfs/dbraw/zinc/32/37/47/554323747.db2.gz HAVPHHJVJDLLBE-UHFFFAOYSA-N -1 0 486.529 1.429 40 0 JDABRM CC(C)(CC(=O)[O-])CC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc3c(c2)OCO3)n1 ZINC000005413915 554490371 /nfs/dbraw/zinc/49/03/71/554490371.db2.gz YWPVNTVMSMYRMI-RZTYQLBFSA-N -1 0 484.509 1.826 40 0 biogenic,in-vitro JDABRM CC(C)[C@H](OC(=O)[C@H](C)NC(=O)[C@@H](OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)[O-] ZINC000005957029 554499120 /nfs/dbraw/zinc/49/91/20/554499120.db2.gz IPICFSFUAKDZEI-XGUBFFRZSA-N -1 0 460.524 1.625 40 0 JDABRM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CNS(=O)(=O)c3ccc(C)cc3)cc2)ncn1 ZINC000008763924 554664438 /nfs/dbraw/zinc/66/44/38/554664438.db2.gz LZPRXXLZNIFVOG-UHFFFAOYSA-N -1 0 491.551 1.511 40 0 JDABRM COc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)[O-])nn1 ZINC000009974356 555578724 /nfs/dbraw/zinc/57/87/24/555578724.db2.gz UTZYPBAWFSROQQ-RTBURBONSA-N -1 0 465.418 1.960 40 0 JDABRM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)c1C ZINC000014169218 555721148 /nfs/dbraw/zinc/72/11/48/555721148.db2.gz HHWDMHFRSDRDSB-JKNLUAKBSA-N -1 0 472.523 1.794 40 0 JDABRM COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000016153366 556127164 /nfs/dbraw/zinc/12/71/64/556127164.db2.gz SFISTJKEUVHQMG-UHFFFAOYSA-N -1 0 472.541 1.534 40 0 JDABRM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000016383497 556136639 /nfs/dbraw/zinc/13/66/39/556136639.db2.gz JKTMZICCPXRFGQ-KNJMJIDISA-N -1 0 493.557 1.403 40 0 JDABRM COc1cc(C(=O)O[C@@H](C)CC2(c3ccccc3)C(=O)[N-]C(=O)NC2=O)cc(OC)c1OC ZINC000017104417 556217004 /nfs/dbraw/zinc/21/70/04/556217004.db2.gz RUUGPJVVSSGBLK-ZDUSSCGKSA-N -1 0 456.451 1.952 40 0 JDABRM O=C([O-])CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br ZINC000013029941 556224436 /nfs/dbraw/zinc/22/44/36/556224436.db2.gz VCRHQMQUZDQDOV-VIFPVBQESA-N -1 0 491.179 1.474 40 0 JDABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)n1 ZINC000030871870 556385425 /nfs/dbraw/zinc/38/54/25/556385425.db2.gz SGSPUJCWGNYBJE-UHFFFAOYSA-N -1 0 475.552 1.991 40 0 JDABRM O=C([O-])[C@H]1O[C@@H](Oc2c(O)c(-c3ccccc3)c(O)cc2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000031161516 556393281 /nfs/dbraw/zinc/39/32/81/556393281.db2.gz QQDLPJHEFJKVHT-MJRVOHGCSA-N -1 0 454.431 1.703 40 0 biogenic,in-vitro JDABRM O=C(CNc1ccccn1)Nn1cnc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2c1=O ZINC000031872156 556409034 /nfs/dbraw/zinc/40/90/34/556409034.db2.gz IZZTWPHOAWZWRR-UHFFFAOYSA-N -1 0 451.468 1.170 40 0 JDABRM C[C@@H](C(=O)[O-])[C@@H](CCCCCCCCCCCC(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000514288119 560035506 /nfs/dbraw/zinc/03/55/06/560035506.db2.gz PKEIANRJWPKSML-KNWRSMELSA-N -1 0 478.623 1.954 40 0 biogenic,in-vitro JDABRM CC1(C)C(=O)N2c3ccccc3[C@](O)(C[C@@H](C(=O)[O-])n3cnc4ccccc4c3=O)[C@H]2N1O ZINC000035270978 560086869 /nfs/dbraw/zinc/08/68/69/560086869.db2.gz GVRDYBOOMKTYKH-XTQVGHSUSA-N -1 0 450.451 1.456 40 0 biogenic,in-vitro JDABRM CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC(=O)[O-] ZINC000035085156 569674491 /nfs/dbraw/zinc/67/44/91/569674491.db2.gz UYRSBCCIFQCTRJ-MLPAPPSSSA-N -1 0 489.393 1.929 40 0 JDABRM CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000035678159 569706493 /nfs/dbraw/zinc/70/64/93/569706493.db2.gz BHZXIKVQEXLQCR-VWXURSGXSA-N -1 0 471.510 1.929 40 0 JDABRM CCOP(=O)(CCOCCOCCOCCOCCOCC[P@@](=O)([O-])O)OCC ZINC000096308243 569740180 /nfs/dbraw/zinc/74/01/80/569740180.db2.gz FFKSDBXIGNISEU-UHFFFAOYSA-N -1 0 466.401 1.513 40 0 JDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)n3nc(C)c(Cl)c3C)[C@H]2SC1 ZINC000036007469 569747594 /nfs/dbraw/zinc/74/75/94/569747594.db2.gz QBYLKYAIZJNCJE-VNQQYTOKSA-N -1 0 456.908 1.016 40 0 JDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)n3nc(C)c(Cl)c3C)[C@H]2SC1 ZINC000036007470 569747754 /nfs/dbraw/zinc/74/77/54/569747754.db2.gz QBYLKYAIZJNCJE-HXEOFFAUSA-N -1 0 456.908 1.016 40 0 JDABRM 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](C(=O)[O-])[C@@H](C)O)CC1 ZINC000100772067 569769405 /nfs/dbraw/zinc/76/94/05/569769405.db2.gz LIGPOFQPSUGLLW-BLONOQDTSA-N -1 0 471.595 1.799 40 0 JDABRM 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(N)=O)C(=O)[O-])CC1 ZINC000100772633 569769601 /nfs/dbraw/zinc/76/96/01/569769601.db2.gz ZIAIJGKAYMWSLZ-LFRCEIEQSA-N -1 0 484.594 1.293 40 0 JDABRM 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(N)=O)C(=O)[O-])CC1 ZINC000100776529 569769705 /nfs/dbraw/zinc/76/97/05/569769705.db2.gz ZIAIJGKAYMWSLZ-UJHHCITNSA-N -1 0 484.594 1.293 40 0 JDABRM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@H]4C[C@@H]5CC[C@H]4C5)CC3)nc21 ZINC000101742606 569803462 /nfs/dbraw/zinc/80/34/62/569803462.db2.gz GSRNCNYVXKLELZ-KEYYUXOJSA-N -1 0 456.572 1.695 40 0 JDABRM CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1OC ZINC000038756340 569807279 /nfs/dbraw/zinc/80/72/79/569807279.db2.gz ZXBZOEUJXDOVLB-UHFFFAOYSA-N -1 0 477.524 1.446 40 0 JDABRM CCOC(=O)[C@@H](c1ccccc1)[C@]1(NC(=O)c2ccccc2)C([O-])=C(C(=O)OC)C(=O)[C@H]1C(=O)OC ZINC000104096957 569840886 /nfs/dbraw/zinc/84/08/86/569840886.db2.gz GPKULHWEJHOIAM-LNGSLBNHSA-N -1 0 495.484 1.232 40 0 JDABRM O=C([O-])c1cnc(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1N1CCCCC1 ZINC000049469287 569847997 /nfs/dbraw/zinc/84/79/97/569847997.db2.gz HJNDEYFMNKNOCQ-UHFFFAOYSA-N -1 0 460.556 1.971 40 0 JDABRM COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@@H]32)[C@@H]2C(=O)N(CC(=O)[O-])C(=O)[C@@H]42)ccc1O ZINC000169702454 569871501 /nfs/dbraw/zinc/87/15/01/569871501.db2.gz OVDSQHZLEDMWIU-NBMTXFSHSA-N -1 0 488.543 1.709 40 0 JDABRM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H](O)[C@H]1COC2(CCCCC2)O1 ZINC000207082094 569874816 /nfs/dbraw/zinc/87/48/16/569874816.db2.gz JKTMZICCPXRFGQ-OMQSBVIBSA-N -1 0 493.557 1.403 40 0 JDABRM COc1ccc(CCNS(=O)(=O)c2cc(C(=O)[O-])ccc2N2CCOCC2)cc1OC ZINC000217491327 569880149 /nfs/dbraw/zinc/88/01/49/569880149.db2.gz GFRSXBFMHTYABE-UHFFFAOYSA-N -1 0 450.513 1.760 40 0 JDABRM O=C([O-])CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(O)cc1 ZINC000217610971 569880546 /nfs/dbraw/zinc/88/05/46/569880546.db2.gz NZXXEJJDQVYQIM-MDVGQMFQSA-N -1 0 458.517 1.700 40 0 JDABRM C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1cccnc1 ZINC000217624721 569880655 /nfs/dbraw/zinc/88/06/55/569880655.db2.gz VVLQAWVMYCIJLY-HDGBXKLZSA-N -1 0 457.533 1.778 40 0 JDABRM C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1cccnc1 ZINC000217624877 569880666 /nfs/dbraw/zinc/88/06/66/569880666.db2.gz VVLQAWVMYCIJLY-KHFXMRIQSA-N -1 0 457.533 1.778 40 0 JDABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccccc2CN2CCOCC2)s1 ZINC000223201218 569903264 /nfs/dbraw/zinc/90/32/64/569903264.db2.gz NAZSVJRGVYZNIL-UHFFFAOYSA-N -1 0 453.590 1.833 40 0 JDABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)cc1N1C(=O)CCC1=O ZINC000223919699 569927265 /nfs/dbraw/zinc/92/72/65/569927265.db2.gz OLALYEYTJRNRES-UHFFFAOYSA-N -1 0 473.507 1.622 40 0 JDABRM CS(=O)(=O)[N-]c1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000224299013 569939656 /nfs/dbraw/zinc/93/96/56/569939656.db2.gz ZSONLNGJPXKKLI-UHFFFAOYSA-N -1 0 467.569 1.651 40 0 JDABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)s1 ZINC000225029142 569970212 /nfs/dbraw/zinc/97/02/12/569970212.db2.gz PKUKDEHRLORRAW-UHFFFAOYSA-N -1 0 458.543 1.739 40 0 JDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)s1 ZINC000225039453 569971247 /nfs/dbraw/zinc/97/12/47/569971247.db2.gz UGYOPOJLDWIVGV-UHFFFAOYSA-N -1 0 489.601 1.871 40 0 JDABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)s1 ZINC000225205962 569982431 /nfs/dbraw/zinc/98/24/31/569982431.db2.gz PRQNHJUPSSCRSC-UHFFFAOYSA-N -1 0 472.570 1.849 40 0 JDABRM NC(=O)C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408655718 569997156 /nfs/dbraw/zinc/99/71/56/569997156.db2.gz LMSUIFYDXVGACX-NSFRYCMZSA-N -1 0 459.285 1.908 40 0 JDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 ZINC000225683640 570014364 /nfs/dbraw/zinc/01/43/64/570014364.db2.gz GLONFTNWTJGKCR-UHFFFAOYSA-N -1 0 459.575 1.862 40 0 JDABRM Cc1ccc(OCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c([C@H]2Cc3ccccc3C(=O)O2)c1 ZINC000256028131 570106789 /nfs/dbraw/zinc/10/67/89/570106789.db2.gz VEKRXZUXYMBXRY-AZUAARDMSA-N -1 0 469.494 1.846 40 0 JDABRM NC(=O)NCCC[C@@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)[O-] ZINC000256028198 570106793 /nfs/dbraw/zinc/10/67/93/570106793.db2.gz YGNRMKGLQGEJPU-RTBURBONSA-N -1 0 455.467 1.538 40 0 JDABRM Cc1cn([C@H]2COC3(CCN(C(=O)c4cccc(OCC(=O)[O-])c4)CC3)C[C@]2(C)O)c(=O)[nH]c1=O ZINC000257230675 570117256 /nfs/dbraw/zinc/11/72/56/570117256.db2.gz GDJNXPZERJSCCB-MBSDFSHPSA-N -1 0 487.509 1.108 40 0 JDABRM C[C@]1(O)COC2(CCN(C(=O)c3ccc(OCC(=O)[O-])cc3)CC2)C[C@@H]1n1cnc2c1ncnc2N ZINC000257237851 570119452 /nfs/dbraw/zinc/11/94/52/570119452.db2.gz HIMNEOFNJINWNA-SBUREZEXSA-N -1 0 496.524 1.259 40 0 JDABRM C[C@]1(O)CC2(CCN(C(=O)CC3(CC(=O)[O-])CCCC3)CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O ZINC000257295380 570137019 /nfs/dbraw/zinc/13/70/19/570137019.db2.gz QYBYEMBYDCLNCF-KKSFZXQISA-N -1 0 463.531 1.448 40 0 JDABRM C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCC(=O)[O-])c3)CC2)OC[C@@H]1n1cnc2c1ncnc2N ZINC000257307096 570140451 /nfs/dbraw/zinc/14/04/51/570140451.db2.gz SXERMRXSIZJRSU-SBUREZEXSA-N -1 0 496.524 1.259 40 0 JDABRM CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)C(=O)[C@H]12 ZINC000409146726 570147271 /nfs/dbraw/zinc/14/72/71/570147271.db2.gz VVVJAXYTLBAZKW-YJPXFSGGSA-N -1 0 463.826 1.694 40 0 JDABRM COc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)ccc1OCC(=O)[O-] ZINC000409210441 570169425 /nfs/dbraw/zinc/16/94/25/570169425.db2.gz IQKDVCBXSLKELL-TUTDSIAXSA-N -1 0 450.469 1.490 40 0 JDABRM CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)CCCC(=O)[O-])n2)cc1 ZINC000005399505 194405622 /nfs/dbraw/zinc/40/56/22/194405622.db2.gz CVUOOWDOPLBYOC-MOXQZVSFSA-N -1 0 455.515 1.527 40 0 biogenic,in-vitro JDABRM Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1ccc2c(c1)NC(=O)[C@@H](C)O2 ZINC000021010370 195266347 /nfs/dbraw/zinc/26/63/47/195266347.db2.gz CEAHKLIOWQZPPP-TZMCWYRMSA-N -1 0 454.530 1.380 40 0 JDABRM CC(C)(CC(=O)[O-])CC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1 ZINC000004147923 519196055 /nfs/dbraw/zinc/19/60/55/519196055.db2.gz ONIAKLGUNUQQBW-ZCLUNYJNSA-N -1 0 497.512 1.366 40 0 biogenic,in-vitro JDABRM CCOC(=O)CC[C@@H](NC(=O)[C@H](CCC(=O)OCC)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005707232 520705313 /nfs/dbraw/zinc/70/53/13/520705313.db2.gz KLJJMVYASUMVTJ-DLBZAZTESA-N -1 0 466.487 1.537 40 0 JDABRM COc1cc2c(cc1OC)[C@H](O)[C@](O)(CO)[C@H](C(=O)[O-])[C@@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000004720830 523048491 /nfs/dbraw/zinc/04/84/91/523048491.db2.gz XUCBEPRXAGBDCB-SQVLJLFZSA-N -1 0 464.467 1.333 40 0 JDABRM Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(C)(=O)=O)c1 ZINC000020459650 524523996 /nfs/dbraw/zinc/52/39/96/524523996.db2.gz PONLNRGRNDAXDM-UHFFFAOYSA-N -1 0 475.552 1.991 40 0 JDABRM C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000005706995 525256803 /nfs/dbraw/zinc/25/68/03/525256803.db2.gz JQKDLXRWIRSXRG-ZRGWGRIASA-N -1 0 457.483 1.324 40 0 JDABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)n1 ZINC000020458933 525698058 /nfs/dbraw/zinc/69/80/58/525698058.db2.gz COHMLWKGJGNDAH-OAHLLOKOSA-N -1 0 482.588 1.043 40 0 JDABRM O=C([O-])CCCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(NS(=O)(=O)c3cccs3)ccc12 ZINC000004150070 527576717 /nfs/dbraw/zinc/57/67/17/527576717.db2.gz OLEQUTSHLXCGTC-UONOGXRCSA-N -1 0 465.553 1.911 40 0 biogenic,in-vitro JDABRM COc1ccc(CC2C(=O)N=C(SCC(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)N=C2[O-])cc1 ZINC000002150960 554069706 /nfs/dbraw/zinc/06/97/06/554069706.db2.gz FRVLIGSBHKIJDF-DLBZAZTESA-N -1 0 494.573 1.975 40 0 JDABRM CC(C)[C@@H](OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O[C@H](C(=O)[O-])C(C)C ZINC000005957032 554499138 /nfs/dbraw/zinc/49/91/38/554499138.db2.gz IPICFSFUAKDZEI-YJNKXOJESA-N -1 0 460.524 1.625 40 0 JDABRM COc1ccc(/C=C/c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)COCC(=O)[O-])[C@H]2C(=O)N3)cc1 ZINC000008296810 554565021 /nfs/dbraw/zinc/56/50/21/554565021.db2.gz BWPISALZIPRRPR-AMZQEUFUSA-N -1 0 479.489 1.618 40 0 biogenic,in-vitro JDABRM CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1OC(=O)CCC ZINC000013718644 555595019 /nfs/dbraw/zinc/59/50/19/555595019.db2.gz CJGYSWNGNKCJSB-LSZBGLESSA-N -1 0 469.391 1.690 40 0 JDABRM Cn1c2c(nc(SCc3cc(=O)n4nc[n-]c4n3)n2Cc2ccccc2F)c(=O)n(C)c1=O ZINC000010337260 555691724 /nfs/dbraw/zinc/69/17/24/555691724.db2.gz JPZOALHUTNEZKJ-UHFFFAOYSA-N -1 0 468.474 1.057 40 0 JDABRM O=C([O-])[C@@H]1O[C@H](Oc2ccc([C@@]3(c4ccc(O)cc4)OC(=O)c4ccccc43)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000017355201 556259460 /nfs/dbraw/zinc/25/94/60/556259460.db2.gz FXJYOZKDDSONLX-PTNTZIBWSA-N -1 0 494.452 1.126 40 0 JDABRM COc1ccc(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)[O-])ccc2C)CC1 ZINC000013119461 556331542 /nfs/dbraw/zinc/33/15/42/556331542.db2.gz DKYLPOXZTGQLHM-UHFFFAOYSA-N -1 0 468.553 1.705 40 0 JDABRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(C)(=O)=O)cc1 ZINC000030752833 556371932 /nfs/dbraw/zinc/37/19/32/556371932.db2.gz STHTYPBQNHXFCD-UHFFFAOYSA-N -1 0 491.551 1.691 40 0 JDABRM CC(C)=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CC=C(C)C)c1[C@H](O)C(=O)[O-] ZINC000031155270 556392574 /nfs/dbraw/zinc/39/25/74/556392574.db2.gz NKNHYXCDCIOHRT-JQIAYWRKSA-N -1 0 466.527 1.001 40 0 biogenic,in-vitro JDABRM CC1(C)C(=O)N2c3ccccc3[C@](O)(C[C@@H](C(=O)[O-])n3cnc4ccccc4c3=O)[C@@H]2N1O ZINC000035270974 560086855 /nfs/dbraw/zinc/08/68/55/560086855.db2.gz GVRDYBOOMKTYKH-KPDCDPCYSA-N -1 0 450.451 1.456 40 0 biogenic,in-vitro JDABRM Nc1cc(=O)[nH]c(SCCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)n1 ZINC000054363701 569590290 /nfs/dbraw/zinc/59/02/90/569590290.db2.gz OVWPNJNLYYTTDE-UHFFFAOYSA-N -1 0 452.543 1.730 40 0 JDABRM O=C1c2c(O)cc(O)cc2O[C@H](c2ccc3c(c2)O[C@H](c2ccc(O)c(CO)c2)[C@@H](CO)O3)[C@H]1O ZINC000021992919 569602418 /nfs/dbraw/zinc/60/24/18/569602418.db2.gz JEBZICJXOLWKGO-HKTJVKLFSA-N -1 0 482.441 1.846 40 0 JDABRM Cc1nn(C[C@@H](C)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])c(C)c1Br ZINC000035678196 569706530 /nfs/dbraw/zinc/70/65/30/569706530.db2.gz ZODSRFUGNOWACW-UHEGPQQHSA-N -1 0 459.366 1.530 40 0 JDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)Cn3nc(C)c(Cl)c3C)[C@H]2SC1 ZINC000036007515 569747739 /nfs/dbraw/zinc/74/77/39/569747739.db2.gz GLWRNZFZGQSOCS-JVNDIYRMSA-N -1 0 470.935 1.091 40 0 JDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)Cn3nc(C)c(Cl)c3C)[C@H]2SC1 ZINC000036007514 569747752 /nfs/dbraw/zinc/74/77/52/569747752.db2.gz GLWRNZFZGQSOCS-DBASEOGUSA-N -1 0 470.935 1.091 40 0 JDABRM 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](C(=O)[O-])[C@H](C)O)CC1 ZINC000100772061 569769394 /nfs/dbraw/zinc/76/93/94/569769394.db2.gz LIGPOFQPSUGLLW-BQULAQKPSA-N -1 0 471.595 1.799 40 0 JDABRM 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](C(=O)[O-])[C@H](C)O)CC1 ZINC000100772644 569769573 /nfs/dbraw/zinc/76/95/73/569769573.db2.gz LIGPOFQPSUGLLW-WJWMFLMHSA-N -1 0 471.595 1.799 40 0 JDABRM 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](C(=O)[O-])[C@H](C)O)CC1 ZINC000100772647 569769595 /nfs/dbraw/zinc/76/95/95/569769595.db2.gz LIGPOFQPSUGLLW-UFYUIRFASA-N -1 0 471.595 1.799 40 0 JDABRM 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](C(=O)[O-])[C@@H](C)O)CC1 ZINC000100772649 569769617 /nfs/dbraw/zinc/76/96/17/569769617.db2.gz LIGPOFQPSUGLLW-RFSXOUPVSA-N -1 0 471.595 1.799 40 0 JDABRM CCOC(=O)[C@H](c1ccccc1)[C@@]1(NC(=O)c2ccccc2)C([O-])=C(C(=O)OC)C(=O)[C@H]1C(=O)OC ZINC000104096953 569840878 /nfs/dbraw/zinc/84/08/78/569840878.db2.gz GPKULHWEJHOIAM-YEPDHIAXSA-N -1 0 495.484 1.232 40 0 JDABRM C[C@@H](C(=O)[O-])N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1cccnc1 ZINC000217624798 569880660 /nfs/dbraw/zinc/88/06/60/569880660.db2.gz VVLQAWVMYCIJLY-FIYVROSWSA-N -1 0 457.533 1.778 40 0 JDABRM O=C([O-])COCC(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000218909634 569883560 /nfs/dbraw/zinc/88/35/60/569883560.db2.gz ISNSNOMNGNTNEI-UHFFFAOYSA-N -1 0 486.521 1.776 40 0 JDABRM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1 ZINC000223042188 569897571 /nfs/dbraw/zinc/89/75/71/569897571.db2.gz LCSSGQOQWDUGTR-UHFFFAOYSA-N -1 0 476.463 1.723 40 0 JDABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)s1 ZINC000223161156 569901511 /nfs/dbraw/zinc/90/15/11/569901511.db2.gz JPLJYZREXIPZND-UHFFFAOYSA-N -1 0 453.546 1.796 40 0 JDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cc(S(=O)(=O)NC(C)C)ccc2OC)s1 ZINC000223360883 569908695 /nfs/dbraw/zinc/90/86/95/569908695.db2.gz IZUAECLFBCGODQ-UHFFFAOYSA-N -1 0 463.563 1.383 40 0 JDABRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000223998769 569929921 /nfs/dbraw/zinc/92/99/21/569929921.db2.gz NWAHUSUVZQWBMG-UHFFFAOYSA-N -1 0 477.590 1.629 40 0 JDABRM COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 ZINC000224301559 569939752 /nfs/dbraw/zinc/93/97/52/569939752.db2.gz VAEHOPSEJFUDSN-UHFFFAOYSA-N -1 0 475.523 1.916 40 0 JDABRM CN(c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1)S(C)(=O)=O ZINC000224340892 569941163 /nfs/dbraw/zinc/94/11/63/569941163.db2.gz SIBHFWMRQZQGAN-UHFFFAOYSA-N -1 0 467.554 1.987 40 0 JDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 ZINC000224461289 569945155 /nfs/dbraw/zinc/94/51/55/569945155.db2.gz QYZBEHKDUVJQEJ-UHFFFAOYSA-N -1 0 459.575 1.862 40 0 JDABRM COC(=O)c1c([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCN(C)C2 ZINC000225087997 569974195 /nfs/dbraw/zinc/97/41/95/569974195.db2.gz MZGDRUMKDMWUGT-UHFFFAOYSA-N -1 0 463.537 1.977 40 0 JDABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000225498919 570000113 /nfs/dbraw/zinc/00/01/13/570000113.db2.gz PBYRUMFYOCQUPJ-UHFFFAOYSA-N -1 0 461.547 1.090 40 0 JDABRM COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2C ZINC000225680077 570014166 /nfs/dbraw/zinc/01/41/66/570014166.db2.gz RMJWJXWRDUWQRR-UHFFFAOYSA-N -1 0 499.592 1.430 40 0 JDABRM COCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000408693073 570015717 /nfs/dbraw/zinc/01/57/17/570015717.db2.gz FSNXEQCTAOQNPD-UHFFFAOYSA-N -1 0 477.539 1.345 40 0 JDABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408832151 570052772 /nfs/dbraw/zinc/05/27/72/570052772.db2.gz RJENPFHAGOGLIM-IHWMJMDHSA-N -1 0 468.491 1.014 40 0 JDABRM CCc1cc2c(cc1OCC(=O)N[C@@H](CC(N)=O)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027935 570106646 /nfs/dbraw/zinc/10/66/46/570106646.db2.gz KFTADOIDFWZMSG-AWEZNQCLSA-N -1 0 459.480 1.611 40 0 JDABRM CCc1cc2c(cc1OCC(=O)N[C@H](CC(N)=O)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027936 570106673 /nfs/dbraw/zinc/10/66/73/570106673.db2.gz KFTADOIDFWZMSG-CQSZACIVSA-N -1 0 459.480 1.611 40 0 JDABRM CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(=O)[O-] ZINC000256011939 570106686 /nfs/dbraw/zinc/10/66/86/570106686.db2.gz XTQNFOCBPUXJCS-PNBKFKSVSA-N -1 0 472.608 1.977 40 0 JDABRM CC(C)(CC(=O)[O-])CC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O ZINC000257303646 570139513 /nfs/dbraw/zinc/13/95/13/570139513.db2.gz SIBFXYROPFZUIZ-PEYKTXOXSA-N -1 0 473.526 1.152 40 0 JDABRM CC(C)(CC(=O)[O-])CC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(Cl)c(=O)[nH]c1=O)CO2 ZINC000257314239 570142798 /nfs/dbraw/zinc/14/27/98/570142798.db2.gz UVZNJNBEAKYCGP-XOBRGWDASA-N -1 0 471.938 1.567 40 0 JDABRM CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)C(=O)[C@@H]12 ZINC000409146725 570147276 /nfs/dbraw/zinc/14/72/76/570147276.db2.gz VVVJAXYTLBAZKW-RSMHBEIYSA-N -1 0 463.826 1.694 40 0 JDABRM COc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)ccc1OCC(=O)[O-] ZINC000409210438 570169489 /nfs/dbraw/zinc/16/94/89/570169489.db2.gz IQKDVCBXSLKELL-KHAFMBKQSA-N -1 0 450.469 1.490 40 0 JDABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCC(=O)OC ZINC000408588374 570208486 /nfs/dbraw/zinc/20/84/86/570208486.db2.gz BKOUZCXNKDLQBS-NYYWCZLTSA-N -1 0 457.233 1.377 40 0 JDABRM CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000408588449 570208566 /nfs/dbraw/zinc/20/85/66/570208566.db2.gz BOVQBVOOTOMJCP-NYYWCZLTSA-N -1 0 457.233 1.377 40 0 JDABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)c(Br)c1O ZINC000408589760 570208853 /nfs/dbraw/zinc/20/88/53/570208853.db2.gz FJNPGBOOKYHPQD-QHHAFSJGSA-N -1 0 450.039 1.903 40 0 JDABRM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000040164488 574414545 /nfs/dbraw/zinc/41/45/45/574414545.db2.gz CLQMBSSRTBUNDV-CPKOJWPQSA-N -1 0 466.571 1.876 40 0 endogenous,world JDABRM CC1(C)C(=O)N2c3ccccc3[C@@](O)(C[C@@H](C(=O)[O-])n3cnc4ccccc4c3=O)[C@@H]2N1O ZINC000031165610 291452522 /nfs/dbraw/zinc/45/25/22/291452522.db2.gz GVRDYBOOMKTYKH-NYDSKATKSA-N -1 0 450.451 1.456 40 0 biogenic,in-vitro JDABRM CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1OC(=O)CCC ZINC000004245601 194385842 /nfs/dbraw/zinc/38/58/42/194385842.db2.gz CJGYSWNGNKCJSB-INVHHSRLSA-N -1 0 469.391 1.690 40 0 in-vitro JDABRM Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000021010368 195266402 /nfs/dbraw/zinc/26/64/02/195266402.db2.gz CEAHKLIOWQZPPP-GXTWGEPZSA-N -1 0 454.530 1.380 40 0 JDABRM CC(C)(C)OC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)[O-])[C@H](O)c1ccccc1 ZINC000006002483 518797176 /nfs/dbraw/zinc/79/71/76/518797176.db2.gz AUSGNBBHNZCEMP-HYVNUMGLSA-N -1 0 452.504 1.915 40 0 JDABRM CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(C)C)C(=O)[O-] ZINC000006135098 519389263 /nfs/dbraw/zinc/38/92/63/519389263.db2.gz ZZHGKGQIPZGFLE-OZADORHWSA-N -1 0 486.562 1.139 40 0 biogenic,in-vitro JDABRM CCOC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OCC)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005707230 520713949 /nfs/dbraw/zinc/71/39/49/520713949.db2.gz KLJJMVYASUMVTJ-IRXDYDNUSA-N -1 0 466.487 1.537 40 0 JDABRM CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)C1 ZINC000022528661 521961703 /nfs/dbraw/zinc/96/17/03/521961703.db2.gz OCFLJELMKSAOED-OAHLLOKOSA-N -1 0 467.573 1.339 40 0 JDABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)n1 ZINC000044838752 524590639 /nfs/dbraw/zinc/59/06/39/524590639.db2.gz RSJDIVZNNWEWOX-INIZCTEOSA-N -1 0 496.615 1.351 40 0 JDABRM CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](C)C(=O)[O-] ZINC000005461707 525551174 /nfs/dbraw/zinc/55/11/74/525551174.db2.gz GYNVPWWPWDILSW-YNEHKIRRSA-N -1 0 451.611 1.460 40 0 JDABRM COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(C)(=O)=O)c1 ZINC000044948005 526135823 /nfs/dbraw/zinc/13/58/23/526135823.db2.gz ZFLUZTVMUZTEJV-UHFFFAOYSA-N -1 0 491.551 1.691 40 0 JDABRM O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020494481 526720864 /nfs/dbraw/zinc/72/08/64/526720864.db2.gz XKAXVAQCKBFGHA-UHFFFAOYSA-N -1 0 472.504 1.666 40 0 JDABRM O=C([O-])COc1c(Br)cc(I)cc1/C=C1\NC(=O)NC1=O ZINC000016383187 527615209 /nfs/dbraw/zinc/61/52/09/527615209.db2.gz HYXHRHAYDIJJEH-WAPJZHGLSA-N -1 0 467.013 1.697 40 0 JDABRM COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)COCC(=O)[O-])[C@H]2C(=O)N3)cc1 ZINC000008296536 554564846 /nfs/dbraw/zinc/56/48/46/554564846.db2.gz XRBSWEQXHLXHMR-RXVVDRJESA-N -1 0 453.451 1.115 40 0 biogenic,in-vitro JDABRM CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)Oc2ccccc21 ZINC000020050956 555620101 /nfs/dbraw/zinc/62/01/01/555620101.db2.gz SKPYRHWKPIQUAZ-GOSISDBHSA-N -1 0 489.535 1.443 40 0 JDABRM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(F)c(F)c1 ZINC000020105719 555639414 /nfs/dbraw/zinc/63/94/14/555639414.db2.gz IOOXIGSPXONWNT-UHFFFAOYSA-N -1 0 497.505 1.960 40 0 JDABRM CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)[N-]C2=O)cc1OCC ZINC000013914254 555646120 /nfs/dbraw/zinc/64/61/20/555646120.db2.gz GDRNSDMXOVSMLB-IZZDOVSWSA-N -1 0 460.224 1.812 40 0 JDABRM C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000015721270 555955185 /nfs/dbraw/zinc/95/51/85/555955185.db2.gz BZZSGOXWDYSEQB-NDXORKPFSA-N -1 0 483.521 1.810 40 0 JDABRM O=C([O-])CNC(=O)CNC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 ZINC000016916048 556180128 /nfs/dbraw/zinc/18/01/28/556180128.db2.gz CGRYFDUUNKPVDL-LJQANCHMSA-N -1 0 485.493 1.122 40 0 JDABRM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1 ZINC000019593678 556355591 /nfs/dbraw/zinc/35/55/91/556355591.db2.gz RFQFCWZRWBAMRP-UHFFFAOYSA-N -1 0 467.978 1.361 40 0 JDABRM COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)S(C)(=O)=O ZINC000030754508 556372609 /nfs/dbraw/zinc/37/26/09/556372609.db2.gz YKUZKRSZCLSHFM-UHFFFAOYSA-N -1 0 491.551 1.691 40 0 JDABRM COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000030870750 556385152 /nfs/dbraw/zinc/38/51/52/556385152.db2.gz VRNNCAYXELVPGE-UHFFFAOYSA-N -1 0 495.579 1.644 40 0 JDABRM C#C[C@]1(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000031291933 563107933 /nfs/dbraw/zinc/10/79/33/563107933.db2.gz SQQXJBRONRGLRT-LPVANVSSSA-N -1 0 472.534 1.529 40 0 JDABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c3)C2=O)o1 ZINC000033507628 569627150 /nfs/dbraw/zinc/62/71/50/569627150.db2.gz LAEMJJWESKYYLE-BNDQCTAISA-N -1 0 459.367 1.919 40 0 JDABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3O[C@@H](C)C(=O)[O-])C2=O)o1 ZINC000034718783 569652337 /nfs/dbraw/zinc/65/23/37/569652337.db2.gz SVWSGPQNSNQBPD-WULZRQGASA-N -1 0 459.367 1.919 40 0 JDABRM O=C([O-])[C@H]1O[C@@H](Oc2ccc([C@@H](c3ccc(O)cc3)c3ccccn3)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000077286990 569705423 /nfs/dbraw/zinc/70/54/23/569705423.db2.gz RRVPDCNRRXUDQK-VUSMWSEZSA-N -1 0 453.447 1.238 40 0 in-vitro JDABRM Cc1nn(C[C@@H](C)C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])c(C)c1Br ZINC000035678192 569706474 /nfs/dbraw/zinc/70/64/74/569706474.db2.gz ZODSRFUGNOWACW-ONLOKYGWSA-N -1 0 459.366 1.530 40 0 JDABRM Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)cc1 ZINC000100759696 569769140 /nfs/dbraw/zinc/76/91/40/569769140.db2.gz WSNFWUZGJVMDRE-CMKODMSKSA-N -1 0 493.626 1.908 40 0 JDABRM 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](C(=O)[O-])[C@H](C)O)CC1 ZINC000100772059 569769387 /nfs/dbraw/zinc/76/93/87/569769387.db2.gz LIGPOFQPSUGLLW-ZCVDQKGDSA-N -1 0 471.595 1.799 40 0 JDABRM 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(N)=O)C(=O)[O-])CC1 ZINC000100772632 569769425 /nfs/dbraw/zinc/76/94/25/569769425.db2.gz ZIAIJGKAYMWSLZ-RPUYLAQPSA-N -1 0 484.594 1.293 40 0 JDABRM 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](CCC(N)=O)C(=O)[O-])CC1 ZINC000100773500 569769579 /nfs/dbraw/zinc/76/95/79/569769579.db2.gz OTQLGYPCGBVSIL-GJGATLCTSA-N -1 0 498.621 1.683 40 0 JDABRM 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](CCC(N)=O)C(=O)[O-])CC1 ZINC000100773498 569769594 /nfs/dbraw/zinc/76/95/94/569769594.db2.gz OTQLGYPCGBVSIL-LVEJAMMSSA-N -1 0 498.621 1.683 40 0 JDABRM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC1 ZINC000100777892 569769661 /nfs/dbraw/zinc/76/96/61/569769661.db2.gz RZCZBMXJNMINTF-KSWRQPAISA-N -1 0 489.635 1.506 40 0 JDABRM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC1 ZINC000100776509 569769676 /nfs/dbraw/zinc/76/96/76/569769676.db2.gz BFFAQLJHVQCQBQ-NRKLIOEPSA-N -1 0 457.568 1.409 40 0 JDABRM 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(N)=O)C(=O)[O-])CC1 ZINC000100776531 569769703 /nfs/dbraw/zinc/76/97/03/569769703.db2.gz ZIAIJGKAYMWSLZ-QFXBJFAPSA-N -1 0 484.594 1.293 40 0 JDABRM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC1 ZINC000100776507 569769739 /nfs/dbraw/zinc/76/97/39/569769739.db2.gz BFFAQLJHVQCQBQ-KSWRQPAISA-N -1 0 457.568 1.409 40 0 JDABRM 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(N)=O)C(=O)[O-])CC1 ZINC000100777846 569769743 /nfs/dbraw/zinc/76/97/43/569769743.db2.gz ODSSGDXDVMWCPA-YYIAUSFCSA-N -1 0 484.594 1.293 40 0 JDABRM 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(N)=O)C(=O)[O-])CC1 ZINC000100776562 569769748 /nfs/dbraw/zinc/76/97/48/569769748.db2.gz ODSSGDXDVMWCPA-YVSFHVDLSA-N -1 0 484.594 1.293 40 0 JDABRM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)c1C ZINC000104455323 569845780 /nfs/dbraw/zinc/84/57/80/569845780.db2.gz HHWDMHFRSDRDSB-GAMBYUGMSA-N -1 0 472.523 1.794 40 0 JDABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@H](C)C(=O)[O-])c([N+](=O)[O-])c3)C2=O)o1 ZINC000107632893 569856831 /nfs/dbraw/zinc/85/68/31/569856831.db2.gz YAJKYWINCXCHCA-YRVKEHPISA-N -1 0 489.393 1.928 40 0 JDABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3O[C@H](C)C(=O)[O-])C2=O)o1 ZINC000109040020 569860407 /nfs/dbraw/zinc/86/04/07/569860407.db2.gz ZWPXFRAFWBNZKR-GARZTLJTSA-N -1 0 459.367 1.919 40 0 JDABRM O=C([O-])CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1ccccc1O ZINC000170612469 569872815 /nfs/dbraw/zinc/87/28/15/569872815.db2.gz PJLYTVQEDZKMFE-OVYHGYFNSA-N -1 0 458.517 1.700 40 0 JDABRM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000207082049 569874748 /nfs/dbraw/zinc/87/47/48/569874748.db2.gz JKTMZICCPXRFGQ-WKWVNEEDSA-N -1 0 493.557 1.403 40 0 JDABRM O=C([O-])COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O ZINC000214631683 569876814 /nfs/dbraw/zinc/87/68/14/569876814.db2.gz ZRWUZZHKRQBLBW-RIYZIHGNSA-N -1 0 485.312 1.808 40 0 JDABRM COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000214680770 569876914 /nfs/dbraw/zinc/87/69/14/569876914.db2.gz TWMOIUKOMJTIPB-RIYZIHGNSA-N -1 0 470.887 1.707 40 0 JDABRM O=C([O-])CCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1cccnc1 ZINC000217630708 569880741 /nfs/dbraw/zinc/88/07/41/569880741.db2.gz UEKYUIWOLDXTBV-PYUNUYJDSA-N -1 0 457.533 1.779 40 0 JDABRM COC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1Br ZINC000408594591 569965651 /nfs/dbraw/zinc/96/56/51/569965651.db2.gz UEPYNUIOQMCZER-ONNFQVAWSA-N -1 0 492.076 1.741 40 0 JDABRM COCCNC(=O)c1cc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(=O)OC)ccc1C ZINC000408626245 569980507 /nfs/dbraw/zinc/98/05/07/569980507.db2.gz VHQSCOPSJPQXML-UHFFFAOYSA-N -1 0 466.512 1.976 40 0 JDABRM CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2c(OC)cccc2OC)C1 ZINC000408660026 570000028 /nfs/dbraw/zinc/00/00/28/570000028.db2.gz UITXRGOVXIHHEM-MRXNPFEDSA-N -1 0 469.494 1.941 40 0 JDABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)s1 ZINC000225597482 570008576 /nfs/dbraw/zinc/00/85/76/570008576.db2.gz VQRKBKPFMKDYHX-UHFFFAOYSA-N -1 0 488.569 1.085 40 0 JDABRM Cc1ccc(C(=O)Oc2ccc(C(c3c([O-])[nH]c(N)nc3=O)C3C(=O)N=C(N)NC3=O)cc2)cc1 ZINC000408922184 570077519 /nfs/dbraw/zinc/07/75/19/570077519.db2.gz NWDQXRJRYPOJEG-UHFFFAOYSA-N -1 0 476.449 1.622 40 0 JDABRM O=C([O-])[C@H]1CC(c2ccc(Cl)cc2)=NN1/C=c1\sc2nc(-c3ccncc3)nn2c1=O ZINC000256028055 570106759 /nfs/dbraw/zinc/10/67/59/570106759.db2.gz QSHYZLNEGBNEBU-CCAPLTMGSA-N -1 0 452.883 1.887 40 0 JDABRM Cc1ccc(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])c([C@@H]2Cc3ccccc3C(=O)O2)c1 ZINC000256028133 570106767 /nfs/dbraw/zinc/10/67/67/570106767.db2.gz VEKRXZUXYMBXRY-QUCCMNQESA-N -1 0 469.494 1.846 40 0 JDABRM NC(=O)NCCC[C@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)[O-] ZINC000256028197 570106794 /nfs/dbraw/zinc/10/67/94/570106794.db2.gz YGNRMKGLQGEJPU-RBUKOAKNSA-N -1 0 455.467 1.538 40 0 JDABRM O=C([O-])[C@@H]1O[C@@H](Oc2ccc([C@@]3(c4ccc(O)cc4)OC(=O)c4ccccc43)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000256079417 570107165 /nfs/dbraw/zinc/10/71/65/570107165.db2.gz FXJYOZKDDSONLX-VWMLIPJHSA-N -1 0 494.452 1.126 40 0 JDABRM COc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1N1CCOCC1 ZINC000257201891 570108281 /nfs/dbraw/zinc/10/82/81/570108281.db2.gz AJNNFJBISQUJHT-UHFFFAOYSA-N -1 0 454.526 1.054 40 0 JDABRM O=C([O-])CCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 ZINC000257212180 570111805 /nfs/dbraw/zinc/11/18/05/570111805.db2.gz CCGOHBPKNQYGNG-ZLSIYFNSSA-N -1 0 471.529 1.878 40 0 JDABRM CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2c(ccc(O)c2C(=O)NCCN2C(=O)CSC2=O)[C@@H]1O ZINC000257213196 570112095 /nfs/dbraw/zinc/11/20/95/570112095.db2.gz CGNQXNYKURWTNL-MKVHLCPKSA-N -1 0 462.524 1.409 40 0 JDABRM C[C@]1(O)COC2(CCN(C(=O)CC3(CC(=O)[O-])CCCC3)CC2)C[C@@H]1n1ccc(N)nc1=O ZINC000257215482 570112767 /nfs/dbraw/zinc/11/27/67/570112767.db2.gz CQHBDMLJEXBRCY-KKSFZXQISA-N -1 0 462.547 1.324 40 0 JDABRM CC(C)(CC(=O)[O-])CC(=O)N(Cc1ccccc1)C[C@@H]1C[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000257223876 570115278 /nfs/dbraw/zinc/11/52/78/570115278.db2.gz DZIBVPXZWOQILR-LFWOZUSOSA-N -1 0 473.526 1.152 40 0 JDABRM CN(C)S(=O)(=O)c1ccc(F)c(C(=O)[N-]S(=O)(=O)c2cccc(Br)c2)c1 ZINC000257231528 570117493 /nfs/dbraw/zinc/11/74/93/570117493.db2.gz GHDGUMYZEDIVQJ-UHFFFAOYSA-N -1 0 465.322 1.957 40 0 JDABRM CC(=O)N1CCC(Cc2cccc(F)c2)(C(=O)[N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1 ZINC000257294558 570136768 /nfs/dbraw/zinc/13/67/68/570136768.db2.gz QURUJDBGBCPYPU-UHFFFAOYSA-N -1 0 496.582 1.906 40 0 JDABRM Cc1cn([C@@H]2C[C@@H](CN(Cc3ccccc3)C(=O)CC(C)(C)CC(=O)[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000257320387 570144498 /nfs/dbraw/zinc/14/44/98/570144498.db2.gz VWPGIJVSXUOKFB-XHIHJMKYSA-N -1 0 487.553 1.460 40 0 JDABRM COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c([O-])c(I)c2)C1=O ZINC000408548261 570194115 /nfs/dbraw/zinc/19/41/15/570194115.db2.gz FHQDZJXPTPRZFF-RUDMXATFSA-N -1 0 481.040 1.825 40 0 JDABRM CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000408591122 570209202 /nfs/dbraw/zinc/20/92/02/570209202.db2.gz IRAUDACODMMPHY-VZUCSPMQSA-N -1 0 457.233 1.377 40 0 JDABRM O=C([O-])COCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]12 ZINC000003839538 194362744 /nfs/dbraw/zinc/36/27/44/194362744.db2.gz BXPZADBVOHPKAQ-PXNSSMCTSA-N -1 0 457.870 1.760 40 0 biogenic,in-vitro JDABRM CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1OC(=O)CCC ZINC000003871787 194365532 /nfs/dbraw/zinc/36/55/32/194365532.db2.gz CJGYSWNGNKCJSB-UVLSQEMTSA-N -1 0 469.391 1.690 40 0 JDABRM CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1nn2c([n-]1)nc(C)cc2=O ZINC000057730917 195359179 /nfs/dbraw/zinc/35/91/79/195359179.db2.gz UILPBMUSXCKMKQ-CQSZACIVSA-N -1 0 469.452 1.778 40 0 JDABRM CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)[O-])[C@H](O)c1ccccc1 ZINC000006002486 518797254 /nfs/dbraw/zinc/79/72/54/518797254.db2.gz AUSGNBBHNZCEMP-USXIJHARSA-N -1 0 452.504 1.915 40 0 JDABRM CC(C)(C)OC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(=O)[O-])[C@H](O)c1ccccc1 ZINC000006002487 518797508 /nfs/dbraw/zinc/79/75/08/518797508.db2.gz AUSGNBBHNZCEMP-DJIMGWMZSA-N -1 0 452.504 1.915 40 0 JDABRM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(C)C)C(=O)[O-] ZINC000006135099 519390512 /nfs/dbraw/zinc/39/05/12/519390512.db2.gz ZZHGKGQIPZGFLE-OKTZZBHKSA-N -1 0 486.562 1.139 40 0 biogenic,in-vitro JDABRM CC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1 ZINC000016321114 519679058 /nfs/dbraw/zinc/67/90/58/519679058.db2.gz JVUVISZYIQKZAO-UHFFFAOYSA-N -1 0 480.305 1.917 40 0 JDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)n3nc(C(F)(F)F)cc3C)[C@H]2SC1 ZINC000033771932 519755185 /nfs/dbraw/zinc/75/51/85/519755185.db2.gz VIOHAEUPVFQPIE-JVAXNHSRSA-N -1 0 476.433 1.073 40 0 JDABRM CCOC(=O)CC[C@@H](NC(=O)[C@@H](CCC(=O)OCC)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005707233 520705353 /nfs/dbraw/zinc/70/53/53/520705353.db2.gz KLJJMVYASUMVTJ-IAGOWNOFSA-N -1 0 466.487 1.537 40 0 JDABRM COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C(=O)[O-])[C@@](O)(CO)[C@H]2O ZINC000004720831 523049123 /nfs/dbraw/zinc/04/91/23/523049123.db2.gz XUCBEPRXAGBDCB-YDWJEQILSA-N -1 0 464.467 1.333 40 0 JDABRM C[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005706994 525129721 /nfs/dbraw/zinc/12/97/21/525129721.db2.gz JQKDLXRWIRSXRG-YZVOILCLSA-N -1 0 457.483 1.324 40 0 JDABRM Cc1cc(NC(=O)Cn2nnc(-c3ccccc3[N-]S(=O)(=O)c3ccc4c(c3)OCCO4)n2)no1 ZINC000012485018 525167685 /nfs/dbraw/zinc/16/76/85/525167685.db2.gz UZOXVCKUBRQGNV-UHFFFAOYSA-N -1 0 497.493 1.847 40 0 JDABRM C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000005706993 525256499 /nfs/dbraw/zinc/25/64/99/525256499.db2.gz JQKDLXRWIRSXRG-VCBZYWHSSA-N -1 0 457.483 1.324 40 0 JDABRM C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)[O-])c3nc(NC(=O)N4CCOCC4)sc3C[C@H]12 ZINC000004222289 525856746 /nfs/dbraw/zinc/85/67/46/525856746.db2.gz DQRCYOUBMHEORG-ZPYSQEIBSA-N -1 0 453.561 1.897 40 0 biogenic,in-vitro JDABRM O=C([O-])[C@@H]1O[C@H](Oc2ccc([C@]3(c4ccc(O)cc4)OC(=O)c4ccccc43)cc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000004900798 526293619 /nfs/dbraw/zinc/29/36/19/526293619.db2.gz FXJYOZKDDSONLX-NOSZPLPQSA-N -1 0 494.452 1.126 40 0 JDABRM O=C(CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000020459017 526479481 /nfs/dbraw/zinc/47/94/81/526479481.db2.gz FPPKHYSLYJILBI-CALCHBBNSA-N -1 0 455.496 1.557 40 0 JDABRM O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@@H](CSCc1ccccc1)C(=O)[O-] ZINC000005707229 526843692 /nfs/dbraw/zinc/84/36/92/526843692.db2.gz UPZDXLRWQKZFAG-SFHVURJKSA-N -1 0 459.524 1.532 40 0 JDABRM CC(C)[C@@H](OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)O[C@H](C(=O)[O-])C(C)C ZINC000005957035 554499166 /nfs/dbraw/zinc/49/91/66/554499166.db2.gz IPICFSFUAKDZEI-TUVASFSCSA-N -1 0 460.524 1.625 40 0 JDABRM CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(C)C)C(=O)[O-] ZINC000006190521 554516603 /nfs/dbraw/zinc/51/66/03/554516603.db2.gz ZZHGKGQIPZGFLE-VUWVYPMHSA-N -1 0 486.562 1.139 40 0 biogenic,in-vitro JDABRM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@H]4C[C@H]5CC[C@@H]4C5)CC3)nc21 ZINC000009192509 554965618 /nfs/dbraw/zinc/96/56/18/554965618.db2.gz GSRNCNYVXKLELZ-VBQJREDUSA-N -1 0 456.572 1.695 40 0 JDABRM CC[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)n1nc(C)c(Cl)c1C ZINC000009431622 555200636 /nfs/dbraw/zinc/20/06/36/555200636.db2.gz ZHQZTOVPVWKESO-XAYKYTGQSA-N -1 0 470.935 1.406 40 0 JDABRM COc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)[O-])nn1 ZINC000009974355 555578624 /nfs/dbraw/zinc/57/86/24/555578624.db2.gz UTZYPBAWFSROQQ-OALUTQOASA-N -1 0 465.418 1.960 40 0 JDABRM COc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)[O-])nn1 ZINC000009974354 555578693 /nfs/dbraw/zinc/57/86/93/555578693.db2.gz UTZYPBAWFSROQQ-MOPGFXCFSA-N -1 0 465.418 1.960 40 0 JDABRM CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)Oc2ccccc21 ZINC000020050953 555620033 /nfs/dbraw/zinc/62/00/33/555620033.db2.gz SKPYRHWKPIQUAZ-SFHVURJKSA-N -1 0 489.535 1.443 40 0 JDABRM CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1OC(=O)CCC ZINC000011616172 555791883 /nfs/dbraw/zinc/79/18/83/555791883.db2.gz CJGYSWNGNKCJSB-OEAXYECKSA-N -1 0 469.391 1.690 40 0 in-vitro JDABRM CCOC(=O)COc1c(I)cc(/C=C2\NC(=O)[N-]C2=O)cc1OCC ZINC000015931891 556070710 /nfs/dbraw/zinc/07/07/10/556070710.db2.gz GDRNSDMXOVSMLB-WDZFZDKYSA-N -1 0 460.224 1.812 40 0 JDABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(-n4cnnn4)cc3)cc2)n1 ZINC000027912471 556309744 /nfs/dbraw/zinc/30/97/44/556309744.db2.gz RWTUOSJACDMRGU-UHFFFAOYSA-N -1 0 466.483 1.579 40 0 JDABRM NS(=O)(=O)c1cc(S(N)(=O)=O)c([N-]S(=O)(=O)c2cccc3ccccc32)cc1Cl ZINC000019593681 556355811 /nfs/dbraw/zinc/35/58/11/556355811.db2.gz UIKNHBHPUKYOKY-UHFFFAOYSA-N -1 0 475.957 1.589 40 0 JDABRM CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)ccc1OC ZINC000030866332 556383521 /nfs/dbraw/zinc/38/35/21/556383521.db2.gz YJFKQWDQEUQCTK-UHFFFAOYSA-N -1 0 491.551 1.755 40 0 JDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)n3nc(C(F)(F)F)cc3C)[C@H]2SC1 ZINC000033771931 569634156 /nfs/dbraw/zinc/63/41/56/569634156.db2.gz VIOHAEUPVFQPIE-FUEZOXIYSA-N -1 0 476.433 1.073 40 0 JDABRM 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](C(=O)[O-])[C@@H](C)O)CC1 ZINC000100772652 569769572 /nfs/dbraw/zinc/76/95/72/569769572.db2.gz LIGPOFQPSUGLLW-ZXLDYLNASA-N -1 0 471.595 1.799 40 0 JDABRM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)CC1 ZINC000100776637 569769712 /nfs/dbraw/zinc/76/97/12/569769712.db2.gz RZCZBMXJNMINTF-ZOFXXKQRSA-N -1 0 489.635 1.506 40 0 JDABRM 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(N)=O)C(=O)[O-])CC1 ZINC000100778586 569769731 /nfs/dbraw/zinc/76/97/31/569769731.db2.gz ODSSGDXDVMWCPA-TWMKSMIVSA-N -1 0 484.594 1.293 40 0 JDABRM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CC1 ZINC000100776633 569769733 /nfs/dbraw/zinc/76/97/33/569769733.db2.gz RZCZBMXJNMINTF-UHDSXZAQSA-N -1 0 489.635 1.506 40 0 JDABRM CCOC(=O)[C@@H](c1ccccc1)[C@@]1(NC(=O)c2ccccc2)C([O-])=C(C(=O)OC)C(=O)[C@H]1C(=O)OC ZINC000104096946 569840883 /nfs/dbraw/zinc/84/08/83/569840883.db2.gz GPKULHWEJHOIAM-IXLVRGNUSA-N -1 0 495.484 1.232 40 0 JDABRM CCOC(=O)[C@H](c1ccccc1)[C@]1(NC(=O)c2ccccc2)C([O-])=C(C(=O)OC)C(=O)[C@H]1C(=O)OC ZINC000104096964 569840918 /nfs/dbraw/zinc/84/09/18/569840918.db2.gz GPKULHWEJHOIAM-WAHHBDPQSA-N -1 0 495.484 1.232 40 0 JDABRM COc1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2Br)cc1S(=O)(=O)N(C)C ZINC000117386354 569862814 /nfs/dbraw/zinc/86/28/14/569862814.db2.gz CZQKOUXYPJANAJ-UHFFFAOYSA-N -1 0 477.358 1.827 40 0 JDABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc2)n1 ZINC000140125220 569867376 /nfs/dbraw/zinc/86/73/76/569867376.db2.gz RIQZJTMVLWRCDP-HDICACEKSA-N -1 0 469.523 1.866 40 0 JDABRM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000207082141 569874771 /nfs/dbraw/zinc/87/47/71/569874771.db2.gz JKTMZICCPXRFGQ-CENDIDJXSA-N -1 0 493.557 1.403 40 0 JDABRM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@H]1COC2(CCCCC2)O1 ZINC000207081999 569874810 /nfs/dbraw/zinc/87/48/10/569874810.db2.gz JKTMZICCPXRFGQ-PXTPFGJHSA-N -1 0 493.557 1.403 40 0 JDABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC(=O)[O-] ZINC000214299235 569876569 /nfs/dbraw/zinc/87/65/69/569876569.db2.gz ZTZJKKGUIDZKBK-MHWRWJLKSA-N -1 0 450.469 1.444 40 0 JDABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br ZINC000214667999 569876864 /nfs/dbraw/zinc/87/68/64/569876864.db2.gz XIFJLSUMXASHAC-RIYZIHGNSA-N -1 0 485.312 1.808 40 0 JDABRM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1F ZINC000216462837 569878976 /nfs/dbraw/zinc/87/89/76/569878976.db2.gz IGBLKGUANPRKFX-UHFFFAOYSA-N -1 0 479.515 1.821 40 0 JDABRM O=C([O-])CCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccnc1 ZINC000217630973 569880736 /nfs/dbraw/zinc/88/07/36/569880736.db2.gz UEKYUIWOLDXTBV-MNNAGPFQSA-N -1 0 457.533 1.779 40 0 JDABRM O=C([O-])CCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccnc1 ZINC000217630874 569880766 /nfs/dbraw/zinc/88/07/66/569880766.db2.gz UEKYUIWOLDXTBV-MDVGQMFQSA-N -1 0 457.533 1.779 40 0 JDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2nc(-c3cccc(Br)c3)no2)s1 ZINC000223430919 569911157 /nfs/dbraw/zinc/91/11/57/569911157.db2.gz SFAJQGGWPCVTTD-UHFFFAOYSA-N -1 0 459.307 1.788 40 0 JDABRM COC(=O)c1cc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc(C(=O)OC)c1 ZINC000224108495 569933476 /nfs/dbraw/zinc/93/34/76/569933476.db2.gz LWMMFMULIPQVAY-UHFFFAOYSA-N -1 0 456.502 1.897 40 0 JDABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]CCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 ZINC000224423240 569944088 /nfs/dbraw/zinc/94/40/88/569944088.db2.gz AEZGXSQTPBQWPR-UHFFFAOYSA-N -1 0 489.601 1.028 40 0 JDABRM CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1I ZINC000408594176 569965329 /nfs/dbraw/zinc/96/53/29/569965329.db2.gz SSFJQWZYTVWUFW-IZZDOVSWSA-N -1 0 474.207 1.210 40 0 JDABRM CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(=O)OC)cc1 ZINC000408605563 569970819 /nfs/dbraw/zinc/97/08/19/569970819.db2.gz NAKJRMQVXXYSQO-LBPRGKRZSA-N -1 0 452.485 1.805 40 0 JDABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)s1 ZINC000225385896 569994379 /nfs/dbraw/zinc/99/43/79/569994379.db2.gz QQHHWLYSTMWCSK-UHFFFAOYSA-N -1 0 452.565 1.440 40 0 JDABRM NC(=O)C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408655725 569997169 /nfs/dbraw/zinc/99/71/69/569997169.db2.gz LMSUIFYDXVGACX-UPURUENPSA-N -1 0 459.285 1.908 40 0 JDABRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000408693331 570016077 /nfs/dbraw/zinc/01/60/77/570016077.db2.gz ONMNLESFIHNEMX-UHFFFAOYSA-N -1 0 494.522 1.772 40 0 JDABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408832154 570052817 /nfs/dbraw/zinc/05/28/17/570052817.db2.gz RJENPFHAGOGLIM-MBSJSRAVSA-N -1 0 468.491 1.014 40 0 JDABRM NC(=O)NCCC[C@H](NC(=O)COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)[O-] ZINC000256028196 570106745 /nfs/dbraw/zinc/10/67/45/570106745.db2.gz YGNRMKGLQGEJPU-OALUTQOASA-N -1 0 455.467 1.538 40 0 JDABRM C[C@]1(O)COC2(CCN(C(=O)CC3(CC(=O)[O-])CCCC3)CC2)C[C@@H]1n1cnc2c1ncnc2N ZINC000257232545 570117823 /nfs/dbraw/zinc/11/78/23/570117823.db2.gz GLIGKVVMBBOOQV-AOMKIAJQSA-N -1 0 486.573 1.907 40 0 JDABRM O=C([O-])CC1(CC(=O)N(Cc2ccccc2)C[C@@H]2C[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O)CCCC1 ZINC000257264968 570127958 /nfs/dbraw/zinc/12/79/58/570127958.db2.gz LWTGGYFYXFNOBW-IZORYLLQSA-N -1 0 499.564 1.686 40 0 JDABRM Nc1nc2c(c(N)n1)C[C@]1(COCCN(C(=O)c3ccccc3-c3ccccc3C(=O)[O-])C1)O2 ZINC000257298868 570138055 /nfs/dbraw/zinc/13/80/55/570138055.db2.gz RNOOJQNDBSDNQR-DEOSSOPVSA-N -1 0 461.478 1.853 40 0 JDABRM Nc1nc2c(c(N)n1)C[C@@]1(COCCN(C(=O)c3ccccc3-c3ccccc3C(=O)[O-])C1)O2 ZINC000257298869 570138064 /nfs/dbraw/zinc/13/80/64/570138064.db2.gz RNOOJQNDBSDNQR-XMMPIXPASA-N -1 0 461.478 1.853 40 0 JDABRM Cc1cn([C@H]2COC3(CCN(C(=O)c4ccc(OCC(=O)[O-])cc4)CC3)C[C@]2(C)O)c(=O)[nH]c1=O ZINC000257333888 570148724 /nfs/dbraw/zinc/14/87/24/570148724.db2.gz YDNKORULHGNVCK-MBSDFSHPSA-N -1 0 487.509 1.108 40 0 JDABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408549237 570194483 /nfs/dbraw/zinc/19/44/83/570194483.db2.gz RFSGVNCJZIQJAZ-NYYWCZLTSA-N -1 0 457.233 1.377 40 0 JDABRM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@@H]4C[C@H]5CC[C@@H]4C5)CC3)nc21 ZINC000001441600 194121289 /nfs/dbraw/zinc/12/12/89/194121289.db2.gz GSRNCNYVXKLELZ-JJRVBVJISA-N -1 0 456.572 1.695 40 0 JDABRM O=C([O-])C(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc12 ZINC000003841330 194363196 /nfs/dbraw/zinc/36/31/96/194363196.db2.gz QTLRLKFLNJVWQO-NWDGAFQWSA-N -1 0 485.440 1.698 40 0 biogenic,in-vitro JDABRM CCCC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1OC(=O)CCC ZINC000003871786 194365537 /nfs/dbraw/zinc/36/55/37/194365537.db2.gz CJGYSWNGNKCJSB-RCYJLBNCSA-N -1 0 469.391 1.690 40 0 JDABRM CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(C)C)C(=O)[O-] ZINC000006190520 194419243 /nfs/dbraw/zinc/41/92/43/194419243.db2.gz ZZHGKGQIPZGFLE-QMMVEYJVSA-N -1 0 486.562 1.139 40 0 biogenic,in-vitro JDABRM CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)[O-])[C@H](O)c1ccccc1 ZINC000006002481 518797456 /nfs/dbraw/zinc/79/74/56/518797456.db2.gz AUSGNBBHNZCEMP-BHYGNILZSA-N -1 0 452.504 1.915 40 0 JDABRM CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CC2(CC(=O)[O-])CCCC2)cc1 ZINC000004147901 522127568 /nfs/dbraw/zinc/12/75/68/522127568.db2.gz HMOIGDYYBFPWMS-MOXQZVSFSA-N -1 0 484.557 1.655 40 0 biogenic,in-vitro JDABRM CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CC(C)(C)CC(=O)[O-])cc1 ZINC000004147904 522128995 /nfs/dbraw/zinc/12/89/95/522128995.db2.gz UJJKLUXHTDVRIF-XAMWDVODSA-N -1 0 458.519 1.121 40 0 biogenic,in-vitro JDABRM COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2[C@]12c1ccccc1N(CC(=O)[O-])C2=O ZINC000016807483 522894888 /nfs/dbraw/zinc/89/48/88/522894888.db2.gz RZCJPFVNSJMYPR-RUZDIDTESA-N -1 0 491.456 1.251 40 0 JDABRM CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)S(C)(=O)=O ZINC000022526938 523653707 /nfs/dbraw/zinc/65/37/07/523653707.db2.gz KERRHLGQSGQBOA-UHFFFAOYSA-N -1 0 461.525 1.926 40 0 JDABRM COc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000019848442 524390420 /nfs/dbraw/zinc/39/04/20/524390420.db2.gz IKWUBHCKOPSDEL-KBOKABMXSA-N -1 0 452.419 1.725 40 0 JDABRM Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(C)(=O)=O)cc1 ZINC000022513914 524896182 /nfs/dbraw/zinc/89/61/82/524896182.db2.gz XXWBFACWOKWQJO-UHFFFAOYSA-N -1 0 475.552 1.991 40 0 JDABRM C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005706992 525166773 /nfs/dbraw/zinc/16/67/73/525166773.db2.gz JQKDLXRWIRSXRG-DOXZYTNZSA-N -1 0 457.483 1.324 40 0 JDABRM CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)[O-] ZINC000005461710 525550801 /nfs/dbraw/zinc/55/08/01/525550801.db2.gz GYNVPWWPWDILSW-RWMBFGLXSA-N -1 0 451.611 1.460 40 0 JDABRM O=C([O-])CSCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(NS(=O)(=O)Cc3ccccc3)ccc12 ZINC000004150093 527621088 /nfs/dbraw/zinc/62/10/88/527621088.db2.gz SMZWEHLCQKONCN-DLBZAZTESA-N -1 0 491.591 1.554 40 0 biogenic,in-vitro JDABRM O=C([O-])/C=C/C(=O)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000000842685 553793906 /nfs/dbraw/zinc/79/39/06/553793906.db2.gz UDDBFDQLKHZOHF-BLGFXRMMSA-N -1 0 450.447 1.755 40 0 JDABRM O=C([O-])[C@@H]1O[C@@H](Oc2ccc([C@]3(c4ccc(O)cc4)OC(=O)c4ccccc43)cc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000004900800 554483242 /nfs/dbraw/zinc/48/32/42/554483242.db2.gz FXJYOZKDDSONLX-GDSGDUGOSA-N -1 0 494.452 1.126 40 0 JDABRM COc1cc(C(=O)O[C@H](C)CC2(c3ccccc3)C(=O)[N-]C(=O)NC2=O)cc(OC)c1OC ZINC000005395432 554489788 /nfs/dbraw/zinc/48/97/88/554489788.db2.gz RUUGPJVVSSGBLK-CYBMUJFWSA-N -1 0 456.451 1.952 40 0 JDABRM O=C([O-])CCCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc3c(c2)OCO3)n1 ZINC000005413911 554490386 /nfs/dbraw/zinc/49/03/86/554490386.db2.gz FCAOWIOVCDBUDY-VUEDXXQZSA-N -1 0 456.455 1.190 40 0 biogenic,in-vitro JDABRM COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)COCC(=O)[O-])[C@H]2C(=O)N3)c(OC)c1 ZINC000008296631 554564769 /nfs/dbraw/zinc/56/47/69/554564769.db2.gz SYPLZMNABQVCJI-AVRDEDQJSA-N -1 0 483.477 1.123 40 0 biogenic,in-vitro JDABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)n1 ZINC000019934536 555551989 /nfs/dbraw/zinc/55/19/89/555551989.db2.gz YZZZHRBLJCTMNE-UHFFFAOYSA-N -1 0 482.588 1.043 40 0 JDABRM COc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)[O-])nn1 ZINC000009974357 555578697 /nfs/dbraw/zinc/57/86/97/555578697.db2.gz UTZYPBAWFSROQQ-RBUKOAKNSA-N -1 0 465.418 1.960 40 0 JDABRM COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1F ZINC000030852474 556378156 /nfs/dbraw/zinc/37/81/56/556378156.db2.gz JDIIDKACZIRBON-UHFFFAOYSA-N -1 0 460.505 1.665 40 0 JDABRM CC(C)=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CC=C(C)C)c1[C@@H](O)C(=O)[O-] ZINC000031155266 556392538 /nfs/dbraw/zinc/39/25/38/556392538.db2.gz NKNHYXCDCIOHRT-VGNWFYMRSA-N -1 0 466.527 1.001 40 0 biogenic,in-vitro JDABRM C[C@@H](C(=O)[O-])[C@H](CCCCCCCCCCCC(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000514288120 560035490 /nfs/dbraw/zinc/03/54/90/560035490.db2.gz PKEIANRJWPKSML-WIXROGRQSA-N -1 0 478.623 1.954 40 0 biogenic,in-vitro JDABRM C[C@H](C(=O)[O-])[C@H](CCCCCCCCCCCC(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000514288118 560035518 /nfs/dbraw/zinc/03/55/18/560035518.db2.gz PKEIANRJWPKSML-KFOFGRILSA-N -1 0 478.623 1.954 40 0 biogenic,in-vitro JDABRM O=C([O-])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000034704158 569649292 /nfs/dbraw/zinc/64/92/92/569649292.db2.gz JKTMZICCPXRFGQ-UHZRXMQZSA-N -1 0 493.557 1.403 40 0 JDABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)[O-])c([N+](=O)[O-])c3)C2=O)o1 ZINC000034707299 569649776 /nfs/dbraw/zinc/64/97/76/569649776.db2.gz WJCKCCOYCBSHFH-XGICHPGQSA-N -1 0 475.366 1.539 40 0 JDABRM CC(C)(Oc1ccc([C@@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000077292504 569705592 /nfs/dbraw/zinc/70/55/92/569705592.db2.gz UJNGWDHZBYRDRO-WKOMVXTHSA-N -1 0 496.896 1.015 40 0 in-vitro JDABRM CC1(C)S[C@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-] ZINC000035678161 569706505 /nfs/dbraw/zinc/70/65/05/569706505.db2.gz BHZXIKVQEXLQCR-LHUKNYEISA-N -1 0 471.510 1.929 40 0 JDABRM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC1 ZINC000100777887 569769759 /nfs/dbraw/zinc/76/97/59/569769759.db2.gz RZCZBMXJNMINTF-NRKLIOEPSA-N -1 0 489.635 1.506 40 0 JDABRM COc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3[C@@H]21 ZINC000101408675 569796925 /nfs/dbraw/zinc/79/69/25/569796925.db2.gz RNVDGOCWNVKEGQ-JKIFEVAISA-N -1 0 452.444 1.871 40 0 JDABRM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc2)c1C ZINC000103002248 569831475 /nfs/dbraw/zinc/83/14/75/569831475.db2.gz HHWDMHFRSDRDSB-FVIURSGJSA-N -1 0 472.523 1.794 40 0 JDABRM O=C1NC(=O)/C(=C\c2cc(I)c([O-])c(I)c2)N1 ZINC000111506903 569860988 /nfs/dbraw/zinc/86/09/88/569860988.db2.gz LRRWJURNHFQIBJ-XVNBXDOJSA-N -1 0 455.977 1.782 40 0 JDABRM CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)C(=O)[O-] ZINC000142117051 569867557 /nfs/dbraw/zinc/86/75/57/569867557.db2.gz XTQNFOCBPUXJCS-WBTNSWJXSA-N -1 0 472.608 1.977 40 0 JDABRM O=C([O-])CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(O)cc1 ZINC000217611047 569880545 /nfs/dbraw/zinc/88/05/45/569880545.db2.gz NZXXEJJDQVYQIM-MNNAGPFQSA-N -1 0 458.517 1.700 40 0 JDABRM O=C([O-])CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1ccc(O)cc1 ZINC000217610792 569880555 /nfs/dbraw/zinc/88/05/55/569880555.db2.gz NZXXEJJDQVYQIM-PYUNUYJDSA-N -1 0 458.517 1.700 40 0 JDABRM O=C([O-])[C@@H](NC(=O)[C@@H]1CC[C@@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)c1ccccc1 ZINC000217649350 569880833 /nfs/dbraw/zinc/88/08/33/569880833.db2.gz RQLCIAHHHCHABM-CECAUBDESA-N -1 0 492.532 1.555 40 0 JDABRM COCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 ZINC000222764200 569890510 /nfs/dbraw/zinc/89/05/10/569890510.db2.gz QKBFDDQCDNCFSV-UHFFFAOYSA-N -1 0 461.496 1.526 40 0 JDABRM CCNC(=O)c1ccc(OC)c(S(=O)(=O)[N-]c2cc(S(=O)(=O)N(C)C)ccc2C)c1 ZINC000223017678 569896884 /nfs/dbraw/zinc/89/68/84/569896884.db2.gz BQYLTCROEFITRV-UHFFFAOYSA-N -1 0 455.558 1.804 40 0 JDABRM COC(=O)c1cccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 ZINC000223252428 569904902 /nfs/dbraw/zinc/90/49/02/569904902.db2.gz RDDVMGAYBISFGG-UHFFFAOYSA-N -1 0 470.525 1.304 40 0 JDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)s1 ZINC000223267587 569905430 /nfs/dbraw/zinc/90/54/30/569905430.db2.gz JDBMFUIRKMTZBN-UHFFFAOYSA-N -1 0 489.601 1.871 40 0 JDABRM COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl ZINC000223578446 569916693 /nfs/dbraw/zinc/91/66/93/569916693.db2.gz OQRQZOCOOIQKHC-UHFFFAOYSA-N -1 0 474.944 1.948 40 0 JDABRM CCOC(=O)c1sc(NC(=O)CSc2n[n-]c3nc(=O)ccn32)c(C(=O)OCC)c1C ZINC000223811817 569924036 /nfs/dbraw/zinc/92/40/36/569924036.db2.gz BYHCOLVORBBURT-UHFFFAOYSA-N -1 0 465.513 1.872 40 0 JDABRM CCOC(=O)COc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OCC ZINC000408595213 569965973 /nfs/dbraw/zinc/96/59/73/569965973.db2.gz VZSVITQPFXBJSW-LFYBBSHMSA-N -1 0 471.260 1.767 40 0 JDABRM O=C([O-])CN1C(=O)N/C(=C\c2cc(Br)cc(I)c2O)C1=O ZINC000408598232 569967897 /nfs/dbraw/zinc/96/78/97/569967897.db2.gz YHAISOKFLDMVIR-WAPJZHGLSA-N -1 0 467.013 1.737 40 0 JDABRM COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000225152907 569978449 /nfs/dbraw/zinc/97/84/49/569978449.db2.gz SKVHHDSFVFNWHK-UHFFFAOYSA-N -1 0 475.574 1.481 40 0 JDABRM O=C([O-])CCCCCOC(=O)[C@H](CCCNC(=O)CCCCO)NC(=O)CCCCCO ZINC000247384336 570068000 /nfs/dbraw/zinc/06/80/00/570068000.db2.gz JYWUJHCIXWUHJD-SFHVURJKSA-N -1 0 460.568 1.271 40 0 JDABRM O=C([O-])COc1ccc(Br)cc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O ZINC000256027927 570106632 /nfs/dbraw/zinc/10/66/32/570106632.db2.gz KAECKCLHMTZKJI-ZSOIEALJSA-N -1 0 459.281 1.987 40 0 JDABRM NC(=O)NCCC[C@@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)[O-] ZINC000256028008 570106756 /nfs/dbraw/zinc/10/67/56/570106756.db2.gz NWKXGJPCFKOALD-GOSISDBHSA-N -1 0 453.451 1.857 40 0 JDABRM Cc1ccc(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])c([C@H]2Cc3ccccc3C(=O)O2)c1 ZINC000256028134 570106785 /nfs/dbraw/zinc/10/67/85/570106785.db2.gz VEKRXZUXYMBXRY-UYAOXDASSA-N -1 0 469.494 1.846 40 0 JDABRM CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(I)c1OCC(=O)[O-] ZINC000409039166 570107137 /nfs/dbraw/zinc/10/71/37/570107137.db2.gz BTJNBJXYMUCYKF-UHFFFAOYSA-N -1 0 464.208 1.883 40 0 JDABRM CN(C)S(=O)(=O)c1ccc(F)c(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000257200209 570107675 /nfs/dbraw/zinc/10/76/75/570107675.db2.gz ACKFWWAMYYKBGA-UHFFFAOYSA-N -1 0 465.322 1.957 40 0 JDABRM CN(C)S(=O)(=O)c1ccc(F)c(C(=O)[N-]S(=O)(=O)c2ccccc2Br)c1 ZINC000257248225 570122671 /nfs/dbraw/zinc/12/26/71/570122671.db2.gz JCSLIPDNTBBHJJ-UHFFFAOYSA-N -1 0 465.322 1.957 40 0 JDABRM C[C@]1(O)COC2(CCN(C(=O)c3cccc(OCC(=O)[O-])c3)CC2)C[C@@H]1n1cnc2c1ncnc2N ZINC000257320224 570144541 /nfs/dbraw/zinc/14/45/41/570144541.db2.gz VVVSFSJEIZOILH-SBUREZEXSA-N -1 0 496.524 1.259 40 0 JDABRM O=C([O-])CCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(NS(=O)(=O)Cc3ccccc3)ccc12 ZINC000003841422 194363490 /nfs/dbraw/zinc/36/34/90/194363490.db2.gz WPBTYKBDBBVFRC-DLBZAZTESA-N -1 0 459.524 1.601 40 0 biogenic,in-vitro JDABRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 ZINC000004552273 194391928 /nfs/dbraw/zinc/39/19/28/194391928.db2.gz QHPSWBYUIKSQHA-UXHICEINSA-N -1 0 452.467 1.765 40 0 JDABRM COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)COCC(=O)[O-])C[C@@H]2C(=O)N3)c(OC)c1 ZINC000005396176 194405273 /nfs/dbraw/zinc/40/52/73/194405273.db2.gz OWKCYHBDHVPRML-LJQANCHMSA-N -1 0 483.477 1.077 40 0 biogenic,in-vitro JDABRM O=C([O-])CCOCCOCCOCCOCCOCCOCCNC(=O)OCc1ccccc1 ZINC000096307095 130057655 /nfs/dbraw/zinc/05/76/55/130057655.db2.gz QWAOJWRYJPALAN-UHFFFAOYSA-N -1 0 487.546 1.487 40 0 JDABRM CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)C(=O)[O-] ZINC000033695645 518838750 /nfs/dbraw/zinc/83/87/50/518838750.db2.gz XTQNFOCBPUXJCS-AIANPOQGSA-N -1 0 472.608 1.977 40 0 JDABRM CC1=NN(C(=O)[N-]S(=O)(=O)c2ccc(CCNC(=O)c3nccnc3N)cc2)C(C)(C)C1 ZINC000005461038 520888041 /nfs/dbraw/zinc/88/80/41/520888041.db2.gz TWUNBDFYJDVGCF-UHFFFAOYSA-N -1 0 459.532 1.290 40 0 JDABRM CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1OC ZINC000020460627 521747161 /nfs/dbraw/zinc/74/71/61/521747161.db2.gz KKHQIRFKKFZUGF-UHFFFAOYSA-N -1 0 491.551 1.837 40 0 JDABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)NC(C)C)ccc2OC)ccc1OC ZINC000020452489 521747222 /nfs/dbraw/zinc/74/72/22/521747222.db2.gz KWFGLUUGYGEQFC-UHFFFAOYSA-N -1 0 485.584 1.941 40 0 JDABRM COC(=O)c1ccc(CS(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 ZINC000020493897 522049139 /nfs/dbraw/zinc/04/91/39/522049139.db2.gz JSAIPGHEYIIMSP-UHFFFAOYSA-N -1 0 484.552 1.445 40 0 JDABRM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2-c2nnn(CC(=O)NC3CCCC3)n2)cc1 ZINC000012485039 522159849 /nfs/dbraw/zinc/15/98/49/522159849.db2.gz DMJXYKPHWADTKW-UHFFFAOYSA-N -1 0 484.538 1.986 40 0 JDABRM CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CC(C)(C)CC(=O)[O-])c1 ZINC000004147910 522282192 /nfs/dbraw/zinc/28/21/92/522282192.db2.gz ZYHBESMQLKQEGX-XAMWDVODSA-N -1 0 474.518 1.246 40 0 biogenic,in-vitro JDABRM COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2[C@@]12c1ccccc1N(CC(=O)[O-])C2=O ZINC000016807484 522895490 /nfs/dbraw/zinc/89/54/90/522895490.db2.gz RZCJPFVNSJMYPR-VWLOTQADSA-N -1 0 491.456 1.251 40 0 JDABRM COc1ccc(-n2nnnc2C2(N3C[C@]45C=C[C@H](O4)[C@H](C(=O)[O-])[C@@H]5C3=O)CCCCC2)cc1 ZINC000012371054 523355421 /nfs/dbraw/zinc/35/54/21/523355421.db2.gz DJVBNMPYSWDCFZ-OVCNXMPXSA-N -1 0 451.483 1.697 40 0 JDABRM COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)COCC(=O)[O-])C2)cc1 ZINC000004237057 523754903 /nfs/dbraw/zinc/75/49/03/523754903.db2.gz MXDSDRRRPSZAJF-GOEBONIOSA-N -1 0 455.467 1.156 40 0 biogenic,in-vitro JDABRM CCn1nnc(-c2ccccc2[N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000012485030 523760884 /nfs/dbraw/zinc/76/08/84/523760884.db2.gz LTRTXUFSOHMEOE-UHFFFAOYSA-N -1 0 478.556 1.182 40 0 JDABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)n1 ZINC000044838747 524590886 /nfs/dbraw/zinc/59/08/86/524590886.db2.gz RSJDIVZNNWEWOX-MRXNPFEDSA-N -1 0 496.615 1.351 40 0 JDABRM CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCSC)C(=O)N[C@H](C)C(=O)[O-] ZINC000005461708 525550339 /nfs/dbraw/zinc/55/03/39/525550339.db2.gz GYNVPWWPWDILSW-JHJVBQTASA-N -1 0 451.611 1.460 40 0 JDABRM O=C([O-])[C@@H]1O[C@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)[C@@H](O)[C@H](O)[C@H]1O ZINC000044019928 526293459 /nfs/dbraw/zinc/29/34/59/526293459.db2.gz JXIKYYSIYCILNG-NUABRCLCSA-N -1 0 472.277 1.715 40 0 in-vitro JDABRM O=C([O-])c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc3c(c2)OCO3)n1 ZINC000005433743 526395453 /nfs/dbraw/zinc/39/54/53/526395453.db2.gz LOYBQKOVJKWXOX-MOXQZVSFSA-N -1 0 490.472 1.947 40 0 biogenic,in-vitro JDABRM O=C([O-])c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc2c(c1)OCO2 ZINC000004259923 526395499 /nfs/dbraw/zinc/39/54/99/526395499.db2.gz VZNCDMBQAOFLMG-ILRDRHFLSA-N -1 0 481.421 1.030 40 0 biogenic,in-vitro JDABRM O=C([O-])CC1(CC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccccc2)CCCC1 ZINC000004259909 527568167 /nfs/dbraw/zinc/56/81/67/527568167.db2.gz LVPAWCOALMFGQW-XAMWDVODSA-N -1 0 457.487 1.714 40 0 biogenic,in-vitro JDABRM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1 ZINC000002755870 554328209 /nfs/dbraw/zinc/32/82/09/554328209.db2.gz IZIKUPRXNPTSTE-UHFFFAOYSA-N -1 0 481.947 1.800 40 0 JDABRM O=C([O-])[C@@H]1O[C@@H](Oc2ccc([C@@]3(c4ccc(O)cc4)OC(=O)c4ccccc43)cc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000004900803 554483198 /nfs/dbraw/zinc/48/31/98/554483198.db2.gz FXJYOZKDDSONLX-XCMNAJHXSA-N -1 0 494.452 1.126 40 0 JDABRM O=C([O-])COCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@H]12 ZINC000008296864 554565051 /nfs/dbraw/zinc/56/50/51/554565051.db2.gz RFMKPLQMSXSPIK-PXNSSMCTSA-N -1 0 459.405 1.384 40 0 biogenic,in-vitro JDABRM COc1cc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@@H]4C3=O)cc2)nc(OC)n1 ZINC000009183562 554956050 /nfs/dbraw/zinc/95/60/50/554956050.db2.gz ILLWYXGGGZFRGY-CMKMFDCUSA-N -1 0 456.480 1.606 40 0 JDABRM O=C([O-])/C=C/C(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000019848446 555509870 /nfs/dbraw/zinc/50/98/70/555509870.db2.gz UDDBFDQLKHZOHF-GFOMBABLSA-N -1 0 450.447 1.755 40 0 JDABRM O=C([O-])CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br ZINC000013029939 556224461 /nfs/dbraw/zinc/22/44/61/556224461.db2.gz VCRHQMQUZDQDOV-SECBINFHSA-N -1 0 491.179 1.474 40 0 JDABRM CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)C1 ZINC000030853937 556379114 /nfs/dbraw/zinc/37/91/14/556379114.db2.gz PUZAOGQXNATLFE-OAHLLOKOSA-N -1 0 467.573 1.339 40 0 JDABRM O=C([O-])c1cccc(CN2CC3(C2)C[N@@H+](Cc2cccc(C(=O)[O-])c2)C[C@@H]2C[C@@H](O)CN23)c1 ZINC000514290341 560029724 /nfs/dbraw/zinc/02/97/24/560029724.db2.gz XOJVEAPZYZLZDD-FCHUYYIVSA-N -1 0 451.523 1.588 40 0 biogenic,in-vitro JDABRM O=C([O-])c1cccc(CN2CC3(C2)C[N@@H+](Cc2cccc(C(=O)[O-])c2)C[C@H]2C[C@@H](O)CN23)c1 ZINC000514290344 560029840 /nfs/dbraw/zinc/02/98/40/560029840.db2.gz XOJVEAPZYZLZDD-FGZHOGPDSA-N -1 0 451.523 1.588 40 0 biogenic,in-vitro JDABRM C[C@H](C(=O)[O-])[C@@H](CCCCCCCCCCCC(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000514288117 560035471 /nfs/dbraw/zinc/03/54/71/560035471.db2.gz PKEIANRJWPKSML-HASQBKQCSA-N -1 0 478.623 1.954 40 0 biogenic,in-vitro JDABRM CC1(C)C(=O)N2c3ccccc3[C@](O)(C[C@H](C(=O)[O-])n3cnc4ccccc4c3=O)[C@H]2N1O ZINC000108226186 560045584 /nfs/dbraw/zinc/04/55/84/560045584.db2.gz GVRDYBOOMKTYKH-HCLVMJGWSA-N -1 0 450.451 1.456 40 0 biogenic,in-vitro JDABRM O=C([O-])[C@H]1O[C@@H](Oc2ccc([C@H](c3ccc(O)cc3)c3ccccn3)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000077286987 569705450 /nfs/dbraw/zinc/70/54/50/569705450.db2.gz RRVPDCNRRXUDQK-TYTICQBYSA-N -1 0 453.447 1.238 40 0 in-vitro JDABRM COc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]3[C@@H]21 ZINC000079479283 569707450 /nfs/dbraw/zinc/70/74/50/569707450.db2.gz ZNLYGRBFYCVFNC-JKIFEVAISA-N -1 0 452.444 1.871 40 0 JDABRM CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC1 ZINC000100772778 569769583 /nfs/dbraw/zinc/76/95/83/569769583.db2.gz BFFAQLJHVQCQBQ-UUAJXVIYSA-N -1 0 457.568 1.409 40 0 JDABRM CC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@H]([N-]C(=O)C(F)(F)F)[C@H]1OC(C)=O ZINC000037246095 569781858 /nfs/dbraw/zinc/78/18/58/569781858.db2.gz VINHSFCPOKEYLJ-ZSXDVEMLSA-N -1 0 491.415 1.402 40 0 JDABRM COc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]3[C@@H]21 ZINC000101412826 569797212 /nfs/dbraw/zinc/79/72/12/569797212.db2.gz ZNLYGRBFYCVFNC-CKEIUWERSA-N -1 0 452.444 1.871 40 0 JDABRM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccc(F)c1 ZINC000038754834 569806817 /nfs/dbraw/zinc/80/68/17/569806817.db2.gz YGXAEKQJYNRTBL-UHFFFAOYSA-N -1 0 479.515 1.821 40 0 JDABRM CNC(=O)c1cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCC3)ccc2OC)ccc1OC ZINC000038757136 569807371 /nfs/dbraw/zinc/80/73/71/569807371.db2.gz VRHUYCJQIRDSBI-UHFFFAOYSA-N -1 0 483.568 1.649 40 0 JDABRM CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-] ZINC000217645969 569880783 /nfs/dbraw/zinc/88/07/83/569880783.db2.gz MQCNGVZUPDRISH-FCEWJHQRSA-N -1 0 472.542 1.228 40 0 JDABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)s1 ZINC000223549966 569915607 /nfs/dbraw/zinc/91/56/07/569915607.db2.gz OLDOGVCFLZGHQB-UHFFFAOYSA-N -1 0 472.526 1.266 40 0 JDABRM CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2c(OC)cccc2OC)C1 ZINC000408660023 569999974 /nfs/dbraw/zinc/99/99/74/569999974.db2.gz UITXRGOVXIHHEM-INIZCTEOSA-N -1 0 469.494 1.941 40 0 JDABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)s1 ZINC000225730429 570018434 /nfs/dbraw/zinc/01/84/34/570018434.db2.gz FRWSAVGQYKUHCY-UHFFFAOYSA-N -1 0 472.555 1.708 40 0 JDABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000225754675 570020204 /nfs/dbraw/zinc/02/02/04/570020204.db2.gz DQXHSOMZVRWXEY-UHFFFAOYSA-N -1 0 489.601 1.727 40 0 JDABRM NC(=O)NCCC[C@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)[O-] ZINC000256028009 570106761 /nfs/dbraw/zinc/10/67/61/570106761.db2.gz NWKXGJPCFKOALD-SFHVURJKSA-N -1 0 453.451 1.857 40 0 JDABRM C[C@]1(O)CC2(CCN(C(=O)CC3(CC(=O)[O-])CCCC3)CC2)OC[C@@H]1n1cc(F)c(=O)[nH]c1=O ZINC000257264792 570127927 /nfs/dbraw/zinc/12/79/27/570127927.db2.gz LWASVJBQZDGTKR-KKSFZXQISA-N -1 0 481.521 1.587 40 0 JDABRM COC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1I ZINC000409124797 570137345 /nfs/dbraw/zinc/13/73/45/570137345.db2.gz COULPZYBXPXLPX-VZUCSPMQSA-N -1 0 477.232 1.964 40 0 JDABRM CC(C)(CC(=O)[O-])CC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@H](O)[C@H]1n1cnc2c1ncnc2N ZINC000257299192 570138256 /nfs/dbraw/zinc/13/82/56/570138256.db2.gz RPBPJSAWJPHWJO-FHQLIMNDSA-N -1 0 496.568 1.611 40 0 JDABRM CN(C[C@@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)Cc1csc([N-]S(C)(=O)=O)n1 ZINC000257339848 570150400 /nfs/dbraw/zinc/15/04/00/570150400.db2.gz ZDMKENUSDSSTER-NRFANRHFSA-N -1 0 490.611 1.490 40 0 JDABRM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)C1=O ZINC000409243731 570183100 /nfs/dbraw/zinc/18/31/00/570183100.db2.gz ZXVVKPSAVGBDCN-OQLLNIDSSA-N -1 0 455.423 1.699 40 0 JDABRM COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)C1=O ZINC000408549224 570194411 /nfs/dbraw/zinc/19/44/11/570194411.db2.gz RCZPOJXQDDEGFR-ONNFQVAWSA-N -1 0 492.076 1.741 40 0 JDABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCC(=O)OC ZINC000408591881 570209332 /nfs/dbraw/zinc/20/93/32/570209332.db2.gz KYDZGOIEWRWXBK-VZUCSPMQSA-N -1 0 457.233 1.377 40 0 JDABRM COc1ccc(N2C(=O)C[C@H](N(Cc3ccc4c(c3)OCO4)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000000842669 193923507 /nfs/dbraw/zinc/92/35/07/193923507.db2.gz IKWUBHCKOPSDEL-IJDCCNJMSA-N -1 0 452.419 1.725 40 0 JDABRM COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C(=O)[O-])[C@@](O)(CO)[C@@H]2O ZINC000004720833 194394165 /nfs/dbraw/zinc/39/41/65/194394165.db2.gz XUCBEPRXAGBDCB-XZYOPWHXSA-N -1 0 464.467 1.333 40 0 JDABRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 ZINC000004552272 194391839 /nfs/dbraw/zinc/39/18/39/194391839.db2.gz QHPSWBYUIKSQHA-PMACEKPBSA-N -1 0 452.467 1.765 40 0 JDABRM COc1cccc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CC2(CC(=O)[O-])CCCC2)c1 ZINC000005397442 194405434 /nfs/dbraw/zinc/40/54/34/194405434.db2.gz OTRJEQRCBWYKJL-ZCLUNYJNSA-N -1 0 471.514 1.597 40 0 biogenic,in-vitro JDABRM Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1ccc2c(c1)NC(=O)[C@@H](C)O2 ZINC000021010374 195266382 /nfs/dbraw/zinc/26/63/82/195266382.db2.gz CEAHKLIOWQZPPP-OCCSQVGLSA-N -1 0 454.530 1.380 40 0 JDABRM CCOC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OCC)C(=O)[O-] ZINC000005707231 520706195 /nfs/dbraw/zinc/70/61/95/520706195.db2.gz KLJJMVYASUMVTJ-SJORKVTESA-N -1 0 466.487 1.537 40 0 JDABRM CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)CC1 ZINC000020459927 521957910 /nfs/dbraw/zinc/95/79/10/521957910.db2.gz IRKFMONTFBMXEF-UHFFFAOYSA-N -1 0 467.573 1.339 40 0 JDABRM CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)CC1 ZINC000022526779 521958826 /nfs/dbraw/zinc/95/88/26/521958826.db2.gz WESPUYVVQYELLR-UHFFFAOYSA-N -1 0 467.573 1.339 40 0 JDABRM CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)C1 ZINC000022528667 521960737 /nfs/dbraw/zinc/96/07/37/521960737.db2.gz OCFLJELMKSAOED-HNNXBMFYSA-N -1 0 467.573 1.339 40 0 JDABRM COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C(=O)[O-])[C@@](O)(CO)[C@@H]2O ZINC000004720834 523047805 /nfs/dbraw/zinc/04/78/05/523047805.db2.gz XUCBEPRXAGBDCB-VKUXKFIQSA-N -1 0 464.467 1.333 40 0 JDABRM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(F)cc1 ZINC000044842632 525153614 /nfs/dbraw/zinc/15/36/14/525153614.db2.gz IPHDWAZBDISWOF-UHFFFAOYSA-N -1 0 479.515 1.821 40 0 JDABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)n1 ZINC000020458934 525699883 /nfs/dbraw/zinc/69/98/83/525699883.db2.gz COHMLWKGJGNDAH-HNNXBMFYSA-N -1 0 482.588 1.043 40 0 JDABRM O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@H](CSCc1ccccc1)C(=O)[O-] ZINC000008648323 526843644 /nfs/dbraw/zinc/84/36/44/526843644.db2.gz UPZDXLRWQKZFAG-GOSISDBHSA-N -1 0 459.524 1.532 40 0 JDABRM O=C([O-])CC1(CC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc3c(c2)OCO3)CCCC1 ZINC000005397401 554489984 /nfs/dbraw/zinc/48/99/84/554489984.db2.gz YBZCGZUOBZGPNL-VUEDXXQZSA-N -1 0 485.497 1.318 40 0 biogenic,in-vitro JDABRM CC(C)[C@H](OC(=O)[C@@H](C)NC(=O)[C@@H](OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)[O-] ZINC000005957033 554499143 /nfs/dbraw/zinc/49/91/43/554499143.db2.gz IPICFSFUAKDZEI-KBXIAJHMSA-N -1 0 460.524 1.625 40 0 JDABRM O=C([O-])CCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@H]12 ZINC000008296608 554564822 /nfs/dbraw/zinc/56/48/22/554564822.db2.gz MDOCNFYNAHIVIU-KKSFZXQISA-N -1 0 451.435 1.599 40 0 biogenic,in-vitro JDABRM COc1cc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)nc(OC)n1 ZINC000009139410 554934100 /nfs/dbraw/zinc/93/41/00/554934100.db2.gz ILLWYXGGGZFRGY-FRVJLOGJSA-N -1 0 456.480 1.606 40 0 JDABRM O=C([O-])COc1c(Br)cc(I)cc1/C=C1/NC(=O)NC1=O ZINC000009260042 555034508 /nfs/dbraw/zinc/03/45/08/555034508.db2.gz HYXHRHAYDIJJEH-KRXBUXKQSA-N -1 0 467.013 1.697 40 0 JDABRM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@@H]4C[C@@H]5C=C[C@H]4C5)CC3)nc21 ZINC000009281042 555049925 /nfs/dbraw/zinc/04/99/25/555049925.db2.gz KJMQLSRJJACBDU-JKIFEVAISA-N -1 0 454.556 1.471 40 0 JDABRM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@H]4C[C@@H]5C=C[C@H]4C5)CC3)nc21 ZINC000009312923 555089207 /nfs/dbraw/zinc/08/92/07/555089207.db2.gz KJMQLSRJJACBDU-KEYYUXOJSA-N -1 0 454.556 1.471 40 0 JDABRM O=C(CSC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)Nc1nn(-c2ccccc2)cc1[O-] ZINC000013572588 555511281 /nfs/dbraw/zinc/51/12/81/555511281.db2.gz MGOPBYPYDMGZIY-JKSUJKDBSA-N -1 0 481.603 1.805 40 0 JDABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2cc(C(=O)OC)ccc2C(=O)OC)ccc1OC ZINC000010008935 555591735 /nfs/dbraw/zinc/59/17/35/555591735.db2.gz CQTAIRMCXNASHC-UHFFFAOYSA-N -1 0 450.469 1.819 40 0 JDABRM COc1cc(OC)c(S(=O)(=O)[N-]c2ccccc2NC(=O)CN2CCOCC2)cc1NC(C)=O ZINC000020109321 555645247 /nfs/dbraw/zinc/64/52/47/555645247.db2.gz WUDZPHNVSQDVSV-UHFFFAOYSA-N -1 0 492.554 1.734 40 0 JDABRM CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cccc(C(=O)[O-])c2)C1 ZINC000035415740 560081372 /nfs/dbraw/zinc/08/13/72/560081372.db2.gz GIQKVWOWRJXACL-WMLDXEAASA-N -1 0 459.524 1.958 40 0 biogenic,in-vitro JDABRM CC(C)[C@@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000008681553 569592831 /nfs/dbraw/zinc/59/28/31/569592831.db2.gz SAVSLMGBKQKUAV-XHSDSOJGSA-N -1 0 475.464 1.348 40 0 JDABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O[C@H](C)C(=O)[O-])c([N+](=O)[O-])c3)C2=O)o1 ZINC000033507632 569627116 /nfs/dbraw/zinc/62/71/16/569627116.db2.gz LAEMJJWESKYYLE-QVASGMJFSA-N -1 0 459.367 1.919 40 0 JDABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3O[C@H](C)C(=O)[O-])C2=O)o1 ZINC000034718785 569652247 /nfs/dbraw/zinc/65/22/47/569652247.db2.gz SVWSGPQNSNQBPD-DOQDJBIESA-N -1 0 459.367 1.919 40 0 JDABRM CC(C)(Oc1ccc([C@H](O)c2ccc(Cl)cc2)cc1)C(=O)O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000077292499 569705672 /nfs/dbraw/zinc/70/56/72/569705672.db2.gz UJNGWDHZBYRDRO-OETXXJDVSA-N -1 0 496.896 1.015 40 0 in-vitro JDABRM Cc1nn(C[C@H](C)C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)[O-])c(C)c1Br ZINC000035678194 569706515 /nfs/dbraw/zinc/70/65/15/569706515.db2.gz ZODSRFUGNOWACW-JYIDFJRISA-N -1 0 459.366 1.530 40 0 JDABRM 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](C(=O)[O-])[C@@H](C)O)CC1 ZINC000100772063 569769388 /nfs/dbraw/zinc/76/93/88/569769388.db2.gz LIGPOFQPSUGLLW-OXODIDRGSA-N -1 0 471.595 1.799 40 0 JDABRM COc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3[C@@H]21 ZINC000101408672 569796953 /nfs/dbraw/zinc/79/69/53/569796953.db2.gz RNVDGOCWNVKEGQ-CKEIUWERSA-N -1 0 452.444 1.871 40 0 JDABRM O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000038756040 569807302 /nfs/dbraw/zinc/80/73/02/569807302.db2.gz WXTCLBQFDDFQMR-UHFFFAOYSA-N -1 0 472.504 1.666 40 0 JDABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3O[C@@H](C)C(=O)[O-])C2=O)o1 ZINC000109040014 569860412 /nfs/dbraw/zinc/86/04/12/569860412.db2.gz ZWPXFRAFWBNZKR-AAIQCTMTSA-N -1 0 459.367 1.919 40 0 JDABRM O=C([O-])CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1ccc(O)cc1 ZINC000217610879 569880556 /nfs/dbraw/zinc/88/05/56/569880556.db2.gz NZXXEJJDQVYQIM-ROXILAINSA-N -1 0 458.517 1.700 40 0 JDABRM COc1ccc(CCNS(=O)(=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1OC ZINC000217624449 569880658 /nfs/dbraw/zinc/88/06/58/569880658.db2.gz RJQHYPRXPZYCFE-UHFFFAOYSA-N -1 0 450.513 1.760 40 0 JDABRM O=C([O-])CCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1cccnc1 ZINC000217630791 569880752 /nfs/dbraw/zinc/88/07/52/569880752.db2.gz UEKYUIWOLDXTBV-ROXILAINSA-N -1 0 457.533 1.779 40 0 JDABRM CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-] ZINC000217636710 569880798 /nfs/dbraw/zinc/88/07/98/569880798.db2.gz MQCNGVZUPDRISH-JTDSTZFVSA-N -1 0 472.542 1.228 40 0 JDABRM O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC[C@H]1CC[C@H](C(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)CC1 ZINC000217644562 569880817 /nfs/dbraw/zinc/88/08/17/569880817.db2.gz WMHZPRXUAXFBKY-FNCFJJJESA-N -1 0 498.580 1.620 40 0 JDABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)s1 ZINC000222863677 569893042 /nfs/dbraw/zinc/89/30/42/569893042.db2.gz YWVOCBFFJVVXTA-UHFFFAOYSA-N -1 0 454.555 1.903 40 0 JDABRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1 ZINC000223149389 569901228 /nfs/dbraw/zinc/90/12/28/569901228.db2.gz TYYHUDOIVJZVPH-UHFFFAOYSA-N -1 0 478.479 1.953 40 0 JDABRM COc1ccc([N-]S(=O)(=O)c2nnc(NC(C)=O)s2)cc1S(=O)(=O)N1CCCCC1 ZINC000224134402 569934133 /nfs/dbraw/zinc/93/41/33/569934133.db2.gz KZBFYVXQEXEXNG-UHFFFAOYSA-N -1 0 475.574 1.481 40 0 JDABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 ZINC000224427053 569944229 /nfs/dbraw/zinc/94/42/29/569944229.db2.gz GDNWDVYLXROFEE-UHFFFAOYSA-N -1 0 489.601 1.344 40 0 JDABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)s1 ZINC000224627697 569951429 /nfs/dbraw/zinc/95/14/29/569951429.db2.gz XNGOHOXXDWWXSF-UHFFFAOYSA-N -1 0 459.575 1.718 40 0 JDABRM COC(=O)c1cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)ccc1C ZINC000224659081 569952493 /nfs/dbraw/zinc/95/24/93/569952493.db2.gz JEGOQGCLUATERE-UHFFFAOYSA-N -1 0 484.552 1.612 40 0 JDABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)s1 ZINC000224990781 569967821 /nfs/dbraw/zinc/96/78/21/569967821.db2.gz NWAOJHWPDCYXDP-LBPRGKRZSA-N -1 0 453.546 1.842 40 0 JDABRM CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(=O)OC)cc1 ZINC000408605561 569970869 /nfs/dbraw/zinc/97/08/69/569970869.db2.gz NAKJRMQVXXYSQO-GFCCVEGCSA-N -1 0 452.485 1.805 40 0 JDABRM COCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000225102172 569975184 /nfs/dbraw/zinc/97/51/84/569975184.db2.gz KCEJZMCRSDYBRA-UHFFFAOYSA-N -1 0 461.525 1.967 40 0 JDABRM NC(=O)C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408655721 569997131 /nfs/dbraw/zinc/99/71/31/569997131.db2.gz LMSUIFYDXVGACX-TUSGLPLESA-N -1 0 459.285 1.908 40 0 JDABRM CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1 ZINC000225479372 569998767 /nfs/dbraw/zinc/99/87/67/569998767.db2.gz YEHXWXLSCARQOT-UHFFFAOYSA-N -1 0 461.591 1.964 40 0 JDABRM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1 ZINC000408693195 570015921 /nfs/dbraw/zinc/01/59/21/570015921.db2.gz KCKWFASMVYILCA-UHFFFAOYSA-N -1 0 492.506 1.542 40 0 JDABRM Cc1ccc(OCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c([C@@H]2Cc3ccccc3C(=O)O2)c1 ZINC000256028132 570106762 /nfs/dbraw/zinc/10/67/62/570106762.db2.gz VEKRXZUXYMBXRY-ICSRJNTNSA-N -1 0 469.494 1.846 40 0 JDABRM O=C([O-])[C@H]1CC(c2ccc(Br)cc2)=NN1/C=c1\sc2nc(-c3ccncc3)nn2c1=O ZINC000256028211 570106842 /nfs/dbraw/zinc/10/68/42/570106842.db2.gz YXSUMZMFBOWIBL-CCAPLTMGSA-N -1 0 497.334 1.996 40 0 JDABRM COc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(Br)c2)cc1S(=O)(=O)N(C)C ZINC000257268060 570129017 /nfs/dbraw/zinc/12/90/17/570129017.db2.gz MKAQIWGIVYHOFA-UHFFFAOYSA-N -1 0 477.358 1.827 40 0 JDABRM Cc1cn([C@H]2CC3(CCN(C(=O)CC(C)(C)CC(=O)[O-])CC3)OC[C@]2(C)O)c(=O)[nH]c1=O ZINC000257314749 570142923 /nfs/dbraw/zinc/14/29/23/570142923.db2.gz UYHDRBPNERJMBN-BTYIYWSLSA-N -1 0 451.520 1.222 40 0 JDABRM CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2c(ccc(O)c2C(=O)NCCNC(=O)c2cccnc2)[C@@H]1O ZINC000257317014 570143614 /nfs/dbraw/zinc/14/36/14/570143614.db2.gz VHZXGKHMWVJMMK-BCXSNRLYSA-N -1 0 467.522 1.539 40 0 JDABRM CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)C(=O)[C@H]12 ZINC000409146721 570147295 /nfs/dbraw/zinc/14/72/95/570147295.db2.gz VVVJAXYTLBAZKW-CALQCPNCSA-N -1 0 463.826 1.694 40 0 JDABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408548632 570194257 /nfs/dbraw/zinc/19/42/57/570194257.db2.gz KBYKDVSXWQJFIT-VZUCSPMQSA-N -1 0 457.233 1.377 40 0 JDABRM CCOC(=O)COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1OCC ZINC000408590654 570209075 /nfs/dbraw/zinc/20/90/75/570209075.db2.gz HKOMGQWZTXIATL-WUXMJOGZSA-N -1 0 471.260 1.767 40 0 JDABRM O=C(CNc1nccs1)Nn1cnc2ccc(S(=O)(=O)[N-]c3nccs3)cc2c1=O ZINC000001651081 194130642 /nfs/dbraw/zinc/13/06/42/194130642.db2.gz TZLBEQSYWLOGRH-UHFFFAOYSA-N -1 0 463.526 1.293 40 0 JDABRM CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)CSCC(=O)[O-])n2)cc1 ZINC000005399554 194405614 /nfs/dbraw/zinc/40/56/14/194405614.db2.gz DKBRXGWCMXLROK-ZCLUNYJNSA-N -1 0 473.555 1.090 40 0 biogenic,in-vitro JDABRM COc1ccc(CC(=O)NC2CCN(S(=O)(=O)c3ccccc3C(=O)[O-])CC2)cc1OC ZINC000012644766 195073426 /nfs/dbraw/zinc/07/34/26/195073426.db2.gz ZWAUUIMOVSCHIH-UHFFFAOYSA-N -1 0 462.524 1.914 40 0 JDABRM CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCC(=O)[O-] ZINC000014128458 519830272 /nfs/dbraw/zinc/83/02/72/519830272.db2.gz HROMYAWHLUOUPY-AHCCQAQQSA-N -1 0 460.479 1.519 40 0 investigational JDABRM CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1)S(C)(=O)=O ZINC000020493738 523636428 /nfs/dbraw/zinc/63/64/28/523636428.db2.gz ONTTZSUCNFWPGD-UHFFFAOYSA-N -1 0 461.525 1.926 40 0 JDABRM COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)CCC(=O)[O-])C(C)C ZINC000004151715 523918804 /nfs/dbraw/zinc/91/88/04/523918804.db2.gz QNQHTSADJYJJSN-ABSDTBQOSA-N -1 0 494.520 1.485 40 0 biogenic,in-vitro JDABRM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1 ZINC000022535021 525153743 /nfs/dbraw/zinc/15/37/43/525153743.db2.gz BSBPYBATNLZQJV-UHFFFAOYSA-N -1 0 461.525 1.682 40 0 JDABRM O=C([O-])CCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(NS(=O)(=O)c3cccs3)ccc12 ZINC000004150069 527571966 /nfs/dbraw/zinc/57/19/66/527571966.db2.gz NKSZDCMICIRUDM-QWHCGFSZSA-N -1 0 451.526 1.521 40 0 biogenic,in-vitro JDABRM O=C([O-])CNC(=O)CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 ZINC000005028462 554485700 /nfs/dbraw/zinc/48/57/00/554485700.db2.gz CGRYFDUUNKPVDL-IBGZPJMESA-N -1 0 485.493 1.122 40 0 JDABRM CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)COCC(=O)[O-])[C@H]2C(=O)N3)cc1 ZINC000008296555 554564776 /nfs/dbraw/zinc/56/47/76/554564776.db2.gz YQYIHUMZRUFHHG-RXVVDRJESA-N -1 0 469.519 1.828 40 0 biogenic,in-vitro JDABRM Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)COCC(=O)[O-])[C@H]2C(=O)N3)c1C ZINC000008296884 554565028 /nfs/dbraw/zinc/56/50/28/554565028.db2.gz WUFMYUIRBTYGGX-UGKGYDQZSA-N -1 0 451.479 1.723 40 0 biogenic,in-vitro JDABRM CC[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)n1nc(C)c(Cl)c1C ZINC000009431626 555200596 /nfs/dbraw/zinc/20/05/96/555200596.db2.gz ZHQZTOVPVWKESO-WPKBUWHJSA-N -1 0 470.935 1.406 40 0 JDABRM COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1ccccc1NC(=O)CN1CCOCC1 ZINC000020109319 555645221 /nfs/dbraw/zinc/64/52/21/555645221.db2.gz XVGMGWJJMBWICK-UHFFFAOYSA-N -1 0 462.528 1.725 40 0 JDABRM COc1cc(S(=O)(=O)[N-]c2ccccc2NC(=O)CN2CCOCC2)c(OC)cc1NC(C)=O ZINC000020109322 555645317 /nfs/dbraw/zinc/64/53/17/555645317.db2.gz RDNFUHLTNODYGN-UHFFFAOYSA-N -1 0 492.554 1.734 40 0 JDABRM Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000016024959 556115795 /nfs/dbraw/zinc/11/57/95/556115795.db2.gz NSSXFQNLSYRBFB-UHFFFAOYSA-N -1 0 475.552 1.845 40 0 JDABRM O=C(CSc1nc([O-])cc(=O)n1-c1ccccc1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000016036167 556119712 /nfs/dbraw/zinc/11/97/12/556119712.db2.gz ZXWCLSAYKMJBPG-CVEARBPZSA-N -1 0 450.520 1.838 40 0 JDABRM CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)C1 ZINC000030853941 556378996 /nfs/dbraw/zinc/37/89/96/556378996.db2.gz PUZAOGQXNATLFE-HNNXBMFYSA-N -1 0 467.573 1.339 40 0 JDABRM CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1 ZINC000030858168 556380546 /nfs/dbraw/zinc/38/05/46/556380546.db2.gz WLZRMBZTQKMMBW-UHFFFAOYSA-N -1 0 490.567 1.529 40 0 JDABRM CC1(C)C(=O)N2c3ccccc3[C@@](O)(C[C@@H](C(=O)[O-])n3cnc4ccccc4c3=O)[C@H]2N1O ZINC000031165614 556393685 /nfs/dbraw/zinc/39/36/85/556393685.db2.gz GVRDYBOOMKTYKH-WGGBDISSSA-N -1 0 450.451 1.456 40 0 biogenic,in-vitro JDABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)[O-])c(OC)c3)C2=O)o1 ZINC000033859910 569636512 /nfs/dbraw/zinc/63/65/12/569636512.db2.gz FXKLMZYXQTWABV-MLPAPPSSSA-N -1 0 460.395 1.640 40 0 JDABRM O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000034704157 569649271 /nfs/dbraw/zinc/64/92/71/569649271.db2.gz JKTMZICCPXRFGQ-RMMWZPCPSA-N -1 0 493.557 1.403 40 0 JDABRM O=C([O-])[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000034704159 569649350 /nfs/dbraw/zinc/64/93/50/569649350.db2.gz JKTMZICCPXRFGQ-UJMXGEILSA-N -1 0 493.557 1.403 40 0 JDABRM CCCC(=O)Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1OC(=O)CCC ZINC000090416051 569720796 /nfs/dbraw/zinc/72/07/96/569720796.db2.gz CJGYSWNGNKCJSB-VCZPNBCRSA-N -1 0 469.391 1.690 40 0 in-vitro JDABRM CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC1 ZINC000100772776 569769561 /nfs/dbraw/zinc/76/95/61/569769561.db2.gz BFFAQLJHVQCQBQ-SIRPWMCASA-N -1 0 457.568 1.409 40 0 JDABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)n1 ZINC000038752022 569806313 /nfs/dbraw/zinc/80/63/13/569806313.db2.gz KQCBICRTEIXRRF-UHFFFAOYSA-N -1 0 496.615 1.351 40 0 JDABRM CCOc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1OCC(=O)[O-] ZINC000106710840 569854960 /nfs/dbraw/zinc/85/49/60/569854960.db2.gz OGFDJECULZHSIW-GDNBJRDFSA-N -1 0 450.469 1.444 40 0 JDABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c3)C2=O)o1 ZINC000107632884 569856794 /nfs/dbraw/zinc/85/67/94/569856794.db2.gz YAJKYWINCXCHCA-MBGMWABPSA-N -1 0 489.393 1.928 40 0 JDABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)cc1C(=O)N1CCOCC1 ZINC000113939980 569862514 /nfs/dbraw/zinc/86/25/14/569862514.db2.gz JOIWKAFSBJPNTM-UHFFFAOYSA-N -1 0 489.550 1.441 40 0 JDABRM CS(=O)(=O)[N-]C(=O)CCC/C=C/C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 ZINC000143607916 569867725 /nfs/dbraw/zinc/86/77/25/569867725.db2.gz UQZVCDCIMBLVNR-MCOQOZQRSA-N -1 0 465.568 1.741 40 0 JDABRM COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@@H]32)[C@@H]2C(=O)N(CC(=O)[O-])C(=O)[C@@H]42)ccc1O ZINC000169702451 569871497 /nfs/dbraw/zinc/87/14/97/569871497.db2.gz OVDSQHZLEDMWIU-BBAWBWGSSA-N -1 0 488.543 1.709 40 0 JDABRM COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@@H]32)[C@@H]2C(=O)N(CC(=O)[O-])C(=O)[C@@H]42)ccc1O ZINC000169702452 569871500 /nfs/dbraw/zinc/87/15/00/569871500.db2.gz OVDSQHZLEDMWIU-NJFOJBIISA-N -1 0 488.543 1.709 40 0 JDABRM COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@@H]32)[C@@H]2C(=O)N(CC(=O)[O-])C(=O)[C@@H]42)ccc1O ZINC000169702450 569871530 /nfs/dbraw/zinc/87/15/30/569871530.db2.gz OVDSQHZLEDMWIU-RXGHFKQKSA-N -1 0 488.543 1.709 40 0 JDABRM CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000216407706 569878671 /nfs/dbraw/zinc/87/86/71/569878671.db2.gz FQXCSBRNTWHVQW-UHFFFAOYSA-N -1 0 490.567 1.772 40 0 JDABRM CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C1 ZINC000216479078 569879087 /nfs/dbraw/zinc/87/90/87/569879087.db2.gz BYWNKEHMBFCLNM-CYBMUJFWSA-N -1 0 473.602 1.401 40 0 JDABRM CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C1 ZINC000216479121 569879093 /nfs/dbraw/zinc/87/90/93/569879093.db2.gz BYWNKEHMBFCLNM-ZDUSSCGKSA-N -1 0 473.602 1.401 40 0 JDABRM C[C@@H](C(=O)[O-])N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1cccnc1 ZINC000217624646 569880686 /nfs/dbraw/zinc/88/06/86/569880686.db2.gz VVLQAWVMYCIJLY-PRLLXVKASA-N -1 0 457.533 1.778 40 0 JDABRM O=C([O-])[C@H](NC(=O)[C@@H]1CC[C@@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)c1ccccc1 ZINC000217648333 569880771 /nfs/dbraw/zinc/88/07/71/569880771.db2.gz RQLCIAHHHCHABM-TVTNDZMWSA-N -1 0 492.532 1.555 40 0 JDABRM CC(C)C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000217645458 569880779 /nfs/dbraw/zinc/88/07/79/569880779.db2.gz OWCYAFKHWCDWDL-FCEWJHQRSA-N -1 0 472.542 1.228 40 0 JDABRM CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-] ZINC000217651485 569880918 /nfs/dbraw/zinc/88/09/18/569880918.db2.gz ZYLAIOQXVSYWNG-DICRZQGBSA-N -1 0 472.542 1.228 40 0 JDABRM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1 ZINC000223511853 569914101 /nfs/dbraw/zinc/91/41/01/569914101.db2.gz ARMODQDOXHMTTD-UHFFFAOYSA-N -1 0 456.502 1.897 40 0 JDABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)s1 ZINC000224990804 569967736 /nfs/dbraw/zinc/96/77/36/569967736.db2.gz NWAOJHWPDCYXDP-GFCCVEGCSA-N -1 0 453.546 1.842 40 0 JDABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)s1 ZINC000225114787 569975777 /nfs/dbraw/zinc/97/57/77/569975777.db2.gz FMBAZHNTJMJTCP-UHFFFAOYSA-N -1 0 460.559 1.751 40 0 JDABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCC3)ccc2OC)s1 ZINC000225597580 570008542 /nfs/dbraw/zinc/00/85/42/570008542.db2.gz XXAOCTMWWXVSAP-UHFFFAOYSA-N -1 0 475.574 1.481 40 0 JDABRM O=C([O-])CCCCCOC(=O)[C@@H](CCCNC(=O)CCCCO)NC(=O)CCCCCO ZINC000247384326 570068002 /nfs/dbraw/zinc/06/80/02/570068002.db2.gz JYWUJHCIXWUHJD-GOSISDBHSA-N -1 0 460.568 1.271 40 0 JDABRM O=C([O-])[C@@H]1CC(c2ccc(Cl)cc2)=NN1/C=c1\sc2nc(-c3ccncc3)nn2c1=O ZINC000256028056 570106764 /nfs/dbraw/zinc/10/67/64/570106764.db2.gz QSHYZLNEGBNEBU-HEUOVEHFSA-N -1 0 452.883 1.887 40 0 JDABRM NC(=O)NCCC[C@@H](NC(=O)COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)[O-] ZINC000256028195 570106798 /nfs/dbraw/zinc/10/67/98/570106798.db2.gz YGNRMKGLQGEJPU-MOPGFXCFSA-N -1 0 455.467 1.538 40 0 JDABRM O=C([O-])[C@@H]1CC(c2ccc(Br)cc2)=NN1/C=c1\sc2nc(-c3ccncc3)nn2c1=O ZINC000256028212 570106857 /nfs/dbraw/zinc/10/68/57/570106857.db2.gz YXSUMZMFBOWIBL-HEUOVEHFSA-N -1 0 497.334 1.996 40 0 JDABRM CC(=O)N[C@H]1C[C@@H](C(=O)[O-])N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)[C@H]1c1ccccc1 ZINC000257216088 570112889 /nfs/dbraw/zinc/11/28/89/570112889.db2.gz CTBAFWPVHLPBBO-XJABCFGWSA-N -1 0 465.510 1.220 40 0 JDABRM COC(=O)C(=Cc1cc(I)c(OCC(=O)[O-])c(OC)c1)C(=O)OC ZINC000409059687 570113507 /nfs/dbraw/zinc/11/35/07/570113507.db2.gz WWZCYRFHCGWWAD-UHFFFAOYSA-N -1 0 450.181 1.493 40 0 JDABRM Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000257251141 570123493 /nfs/dbraw/zinc/12/34/93/570123493.db2.gz JPOAHNFDDVRQEU-UHFFFAOYSA-N -1 0 486.593 1.302 40 0 JDABRM Cc1cn([C@H]2CC3(CCN(C(=O)c4cccc(OCC(=O)[O-])c4)CC3)OC[C@]2(C)O)c(=O)[nH]c1=O ZINC000257256605 570125305 /nfs/dbraw/zinc/12/53/05/570125305.db2.gz KMEUPORYOWFNCL-MBSDFSHPSA-N -1 0 487.509 1.108 40 0 JDABRM C[C@]1(O)CC2(CCN(C(=O)CCCC(=O)[O-])CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000257260162 570126434 /nfs/dbraw/zinc/12/64/34/570126434.db2.gz LBODPHOUUIBMBL-UGSOOPFHSA-N -1 0 488.335 1.040 40 0 JDABRM CC(C)(CC(=O)[O-])CC(=O)N[C@@H]1C[C@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000257267055 570128637 /nfs/dbraw/zinc/12/86/37/570128637.db2.gz MFTRSKCMNSWIDN-XTCWOQMQSA-N -1 0 482.541 1.481 40 0 JDABRM CCn1c(=O)oc2cc(NC(=O)CN3[C@H](C(=O)[O-])C[C@H](NC(C)=O)[C@@H]3c3ccccc3)ccc21 ZINC000257276009 570131512 /nfs/dbraw/zinc/13/15/12/570131512.db2.gz NRZUIZFVHUNLFP-JLMWRMLUSA-N -1 0 466.494 1.958 40 0 JDABRM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 ZINC000257276624 570131655 /nfs/dbraw/zinc/13/16/55/570131655.db2.gz NUNMXPBBPLJWBP-UHFFFAOYSA-N -1 0 472.566 1.139 40 0 JDABRM O=C([O-])CC1(CC(=O)N(Cc2ccccc2)C[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)CCCC1 ZINC000257278185 570132133 /nfs/dbraw/zinc/13/21/33/570132133.db2.gz OBFAUGGSNIMAGP-PLXZFBFJSA-N -1 0 499.564 1.686 40 0 JDABRM Cc1cn([C@H]2CC3(CCN(C(=O)c4ccc(OCC(=O)[O-])cc4)CC3)OC[C@]2(C)O)c(=O)[nH]c1=O ZINC000257312613 570142293 /nfs/dbraw/zinc/14/22/93/570142293.db2.gz UOUHXECLWBVOQE-MBSDFSHPSA-N -1 0 487.509 1.108 40 0 JDABRM CC(C)(CC(=O)[O-])CC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@H](O)[C@H]1n1ccc(=O)[nH]c1=O ZINC000257313014 570142456 /nfs/dbraw/zinc/14/24/56/570142456.db2.gz UQQBJHDUTYBMPD-FHQLIMNDSA-N -1 0 473.526 1.152 40 0 JDABRM COc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N(C)C ZINC000257323808 570145642 /nfs/dbraw/zinc/14/56/42/570145642.db2.gz WLXDHFDPSXFGRH-UHFFFAOYSA-N -1 0 477.358 1.827 40 0 JDABRM CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)C(=O)[C@@H]12 ZINC000409146723 570147279 /nfs/dbraw/zinc/14/72/79/570147279.db2.gz VVVJAXYTLBAZKW-LYDRAKHJSA-N -1 0 463.826 1.694 40 0 JDABRM CN(C[C@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)Cc1csc([N-]S(C)(=O)=O)n1 ZINC000257339849 570150380 /nfs/dbraw/zinc/15/03/80/570150380.db2.gz ZDMKENUSDSSTER-OAQYLSRUSA-N -1 0 490.611 1.490 40 0 JDABRM