smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@H](C)c4ccc(F)cc4)CC3)nc21 ZINC000001078630 194019627 /nfs/dbraw/zinc/01/96/27/194019627.db2.gz YCNIRJILNTXZPL-CQSZACIVSA-N -1 0 484.557 2.406 50 0 JEAARM O=C([O-])c1cccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000001230438 194076669 /nfs/dbraw/zinc/07/66/69/194076669.db2.gz RIQRACCPRFDHPK-UHFFFAOYSA-N -1 0 469.313 2.421 50 0 JEAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1 ZINC000001907452 194154770 /nfs/dbraw/zinc/15/47/70/194154770.db2.gz SJVBMKJIHIFQAT-UHFFFAOYSA-N -1 0 489.579 2.397 50 0 JEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002049550 194156410 /nfs/dbraw/zinc/15/64/10/194156410.db2.gz RYISJIZOLZLLOD-DUBROFONSA-N -1 0 478.526 2.262 50 0 JEAARM CCOc1nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)nc(-c2ccccc2)n1 ZINC000003154713 194232584 /nfs/dbraw/zinc/23/25/84/194232584.db2.gz SLHALKPBVDLUEG-UHFFFAOYSA-N -1 0 457.468 2.234 50 0 JEAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000003307137 194275195 /nfs/dbraw/zinc/27/51/95/194275195.db2.gz YJNGLZMZSGBEMU-UHFFFAOYSA-N -1 0 485.971 2.202 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc(C)n1 ZINC000003459907 194330488 /nfs/dbraw/zinc/33/04/88/194330488.db2.gz IPRSFUZPLVUUPC-UHFFFAOYSA-N -1 0 476.536 2.466 50 0 JEAARM CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-] ZINC000003833880 194362178 /nfs/dbraw/zinc/36/21/78/194362178.db2.gz BPRHUIZQVSMCRT-YXWZHEERSA-N -1 0 481.546 2.402 50 0 world JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSC3=NCCS3)cc2)nc(OC)n1 ZINC000004001658 194368295 /nfs/dbraw/zinc/36/82/95/194368295.db2.gz MFWRKJAFIANMSM-UHFFFAOYSA-N -1 0 469.570 2.069 50 0 JEAARM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])C(C)C)CC1 ZINC000004301964 194387959 /nfs/dbraw/zinc/38/79/59/194387959.db2.gz YXIJPQYJVNVKHR-HOTGVXAUSA-N -1 0 459.609 2.097 50 0 JEAARM COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)n2C)cc1 ZINC000009328537 194693503 /nfs/dbraw/zinc/69/35/03/194693503.db2.gz NOUAUTNPLXKPJB-UHFFFAOYSA-N -1 0 455.496 2.434 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc5c(c4)OCCO5)c=3c2=O)cc1Cl ZINC000009675045 194881469 /nfs/dbraw/zinc/88/14/69/194881469.db2.gz UMSJRBQQKVNGTC-RBUKOAKNSA-N -1 0 471.857 2.052 50 0 JEAARM COc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000012630787 195062997 /nfs/dbraw/zinc/06/29/97/195062997.db2.gz AJJLDGWVBXPQPM-KRWDZBQOSA-N -1 0 452.554 2.064 50 0 JEAARM O=C(CN1c2ccccc2OCCC1=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012766071 195113611 /nfs/dbraw/zinc/11/36/11/195113611.db2.gz ZNHBBSVWIOFZCX-UHFFFAOYSA-N -1 0 453.480 2.032 50 0 JEAARM CC[C@H](C)[C@H](NC(=O)[C@H](C)N1C(=O)N2CCc3c4cc(OC)ccc4[nH]c3[C@@]2(C)C1=O)C(=O)[O-] ZINC000012873650 195164682 /nfs/dbraw/zinc/16/46/82/195164682.db2.gz DABMKTQTCGRKMS-SYGNZQIKSA-N -1 0 470.526 2.216 50 0 biogenic JEAARM O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1 ZINC000096300421 130053931 /nfs/dbraw/zinc/05/39/31/130053931.db2.gz UHHPZYDYILXKSC-HZPDHXFCSA-N -1 0 491.957 2.435 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1 ZINC000096324128 130068407 /nfs/dbraw/zinc/06/84/07/130068407.db2.gz FMWVZARDMSBBAL-UHFFFAOYSA-N -1 0 477.564 2.121 50 0 JEAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4c(F)c(F)cc(F)c4F)c(=O)c2=3)cc1 ZINC000102846568 130321987 /nfs/dbraw/zinc/32/19/87/130321987.db2.gz WYLIDOWQSVYIOH-WMZOPIPTSA-N -1 0 493.373 2.352 50 0 JEAARM CC(C)(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CC4)ccc3n2)CC1 ZINC000033260841 518730527 /nfs/dbraw/zinc/73/05/27/518730527.db2.gz NXXJSLYURGWZHM-UHFFFAOYSA-N -1 0 453.543 2.318 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000033259985 519876699 /nfs/dbraw/zinc/87/66/99/519876699.db2.gz HPSLGXYOYQKZNH-UHFFFAOYSA-N -1 0 474.583 2.142 50 0 JEAARM CCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259863 520618824 /nfs/dbraw/zinc/61/88/24/520618824.db2.gz ITJLJVXFCXVKII-UHFFFAOYSA-N -1 0 492.573 2.363 50 0 JEAARM CCOC(=O)N[C@@](Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000005729450 520990682 /nfs/dbraw/zinc/99/06/82/520990682.db2.gz NHOXJFHCFJIUFI-KRWDZBQOSA-N -1 0 491.448 2.257 50 0 JEAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Cl)cc4)c(=O)c2=3)cc1 ZINC000018157181 521495356 /nfs/dbraw/zinc/49/53/56/521495356.db2.gz VBKZZZHXWPAWPI-ZWKOTPCHSA-N -1 0 455.858 2.449 50 0 JEAARM CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3)C(=O)[O-] ZINC000002126046 521959233 /nfs/dbraw/zinc/95/92/33/521959233.db2.gz RBLZLIHEPFBPQG-ZSEKCTLFSA-N -1 0 458.511 2.091 50 0 biogenic JEAARM COC(=O)c1sc(S(=O)(=O)[N-]c2ccc(-n3cncn3)c(F)c2)c(C(=O)OC)c1C ZINC000048344515 522429736 /nfs/dbraw/zinc/42/97/36/522429736.db2.gz AQHLNGMZJUNYNN-UHFFFAOYSA-N -1 0 454.461 2.150 50 0 JEAARM COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc(OC)c1OC ZINC000008662333 522929224 /nfs/dbraw/zinc/92/92/24/522929224.db2.gz WHJGKYMUZBYMGY-VCBZYWHSSA-N -1 0 455.389 2.211 50 0 JEAARM CN(C)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4)ccc3n2)CC1 ZINC000033260820 523988098 /nfs/dbraw/zinc/98/80/98/523988098.db2.gz QENUBWIJZDPKQM-UHFFFAOYSA-N -1 0 461.522 2.396 50 0 JEAARM Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])c(C)c1 ZINC000033260009 524325526 /nfs/dbraw/zinc/32/55/26/524325526.db2.gz ILGQBBXVYQXIJY-UHFFFAOYSA-N -1 0 488.610 2.321 50 0 JEAARM Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCN(CC(=O)NC(C)C)CC2)c(C(=O)[O-])c1 ZINC000033253155 524875251 /nfs/dbraw/zinc/87/52/51/524875251.db2.gz KIQRWLGDYIRPPQ-UHFFFAOYSA-N -1 0 492.573 2.280 50 0 JEAARM C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008606949 525061818 /nfs/dbraw/zinc/06/18/18/525061818.db2.gz LHCOOACTUZDLLX-SJLPKXTDSA-N -1 0 491.610 2.446 50 0 biogenic JEAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)N[C@@H]4C=CS(=O)(=O)C4)cc3s2)cc1 ZINC000012324127 525088361 /nfs/dbraw/zinc/08/83/61/525088361.db2.gz NNNBOERGQXBHTC-CYBMUJFWSA-N -1 0 479.561 2.146 50 0 JEAARM Cc1ccc([N-]S(=O)(=O)c2c[nH]c(-c3nnc(C(=O)N4CCOCC4)o3)c2)cc1Cl ZINC000033279574 525295740 /nfs/dbraw/zinc/29/57/40/525295740.db2.gz DKWVNCAXFMTFPY-UHFFFAOYSA-N -1 0 451.892 2.300 50 0 JEAARM Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000033253150 525605290 /nfs/dbraw/zinc/60/52/90/525605290.db2.gz WVNXKZZANHAZJK-UHFFFAOYSA-N -1 0 488.610 2.449 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)C4CCCCC4)[C@@H]3SC2)s1 ZINC000002803224 526382063 /nfs/dbraw/zinc/38/20/63/526382063.db2.gz LFSZDJRVXFVEDY-LRDDRELGSA-N -1 0 454.599 2.258 50 0 JEAARM O=C(c1ccco1)N1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(C[C@H]2CCCO2)c3=O)CC1 ZINC000008661788 526828715 /nfs/dbraw/zinc/82/87/15/526828715.db2.gz UGFADGUBYSQYNU-MRXNPFEDSA-N -1 0 468.535 2.429 50 0 JEAARM O=C([O-])C=CC(=O)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000018106835 527543019 /nfs/dbraw/zinc/54/30/19/527543019.db2.gz POSBQVSFOPFNEA-MOEXGYKKSA-N -1 0 456.838 2.370 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4F)CC3)nc21 ZINC000001271962 553939476 /nfs/dbraw/zinc/93/94/76/553939476.db2.gz MTNBCQYXZPFIAM-UHFFFAOYSA-N -1 0 456.503 2.168 50 0 JEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1 ZINC000002076349 554024609 /nfs/dbraw/zinc/02/46/09/554024609.db2.gz OCQXYZNTOCNFAB-ZZODWALSSA-N -1 0 484.555 2.323 50 0 JEAARM COc1ccc2c(c1OC)C(=O)O[C@H]2c1c([O-])[nH]c(=O)n(-c2ccc(Br)cc2)c1=O ZINC000002294202 554137115 /nfs/dbraw/zinc/13/71/15/554137115.db2.gz FUKBHSSVWGUXPQ-OAHLLOKOSA-N -1 0 475.251 2.271 50 0 JEAARM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1OC ZINC000002457224 554222188 /nfs/dbraw/zinc/22/21/88/554222188.db2.gz LPCDDGYHEXNNPR-UHFFFAOYSA-N -1 0 464.525 2.404 50 0 JEAARM C[C@H](NS(=O)(=O)c1ccc(C2=Nc3nnnn3[C@@H](c3ccc(Cl)cc3)C2)cc1)C(=O)[O-] ZINC000002631613 554253484 /nfs/dbraw/zinc/25/34/84/554253484.db2.gz OYTJNWCCLBKYRN-APPDUMDISA-N -1 0 460.903 2.134 50 0 JEAARM Cn1c(=O)[nH]c(=O)c2cc(C(=O)c3cc(Cl)cc(CSc4ncccn4)c3[O-])cnc21 ZINC000002652830 554268494 /nfs/dbraw/zinc/26/84/94/554268494.db2.gz AGYCWQBQZPPKEV-UHFFFAOYSA-N -1 0 455.883 2.294 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C4CCCCC4)[C@H]3SC2)s1 ZINC000002803227 554354653 /nfs/dbraw/zinc/35/46/53/554354653.db2.gz LFSZDJRVXFVEDY-MLGOLLRUSA-N -1 0 454.599 2.258 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccccc4F)[C@H]3SC2)s1 ZINC000002805412 554355796 /nfs/dbraw/zinc/35/57/96/554355796.db2.gz CDPVWFOXYGMKPE-BLLLJJGKSA-N -1 0 466.541 2.130 50 0 JEAARM CCc1cc(C(=O)OC)c(NC(=S)N[N-]S(=O)(=O)c2cc(OC)ccc2OC)s1 ZINC000002851472 554379608 /nfs/dbraw/zinc/37/96/08/554379608.db2.gz SVZGUMJCQXKJDN-UHFFFAOYSA-N -1 0 459.571 2.294 50 0 JEAARM NC(=O)C1CCN(C(=O)CCCn2c(=O)c3cc(Br)ccc3[n-]c2=S)CC1 ZINC000002973766 554414431 /nfs/dbraw/zinc/41/44/31/554414431.db2.gz DYEJGFXZQBXZLW-UHFFFAOYSA-N -1 0 453.362 2.326 50 0 JEAARM O=C([O-])c1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)ccc1I ZINC000008417546 554579203 /nfs/dbraw/zinc/57/92/03/554579203.db2.gz WEXBMHYIMIMUDY-UHFFFAOYSA-N -1 0 450.188 2.224 50 0 JEAARM COc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)c(OC)c3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000008443411 554593034 /nfs/dbraw/zinc/59/30/34/554593034.db2.gz UOIMZSOAPOTYFG-GNISGLHKSA-N -1 0 482.489 2.056 50 0 JEAARM CSCC[C@H](NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)NCC(=O)[O-] ZINC000008790394 554683605 /nfs/dbraw/zinc/68/36/05/554683605.db2.gz ISZDCSVLQSKXHA-KRWDZBQOSA-N -1 0 474.535 2.446 50 0 biogenic JEAARM CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)[O-] ZINC000008876845 554772105 /nfs/dbraw/zinc/77/21/05/554772105.db2.gz AKNIFCHLBIULSW-BPAFIMBUSA-N -1 0 452.511 2.380 50 0 biogenic JEAARM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(NC(=O)C(=O)NCc2ccccc2)cc1 ZINC000008951190 554833720 /nfs/dbraw/zinc/83/37/20/554833720.db2.gz TZZKYHIIPQHNHO-UHFFFAOYSA-N -1 0 453.476 2.441 50 0 JEAARM CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)[O-] ZINC000008995797 554856333 /nfs/dbraw/zinc/85/63/33/554856333.db2.gz WXZHZRKNDDNTEA-HDIOYNLWSA-N -1 0 494.548 2.006 50 0 biogenic JEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@H](C)c4ccccc4)CC3)nc21 ZINC000009192030 554964799 /nfs/dbraw/zinc/96/47/99/554964799.db2.gz KUVNGUFOWLXCQV-OAHLLOKOSA-N -1 0 466.567 2.267 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1 ZINC000009414685 555181908 /nfs/dbraw/zinc/18/19/08/555181908.db2.gz MUWUYLBNTOHQMX-UHFFFAOYSA-N -1 0 489.531 2.452 50 0 JEAARM COc1cc([C@H]2C/C(=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)ccc1O ZINC000009429715 555197057 /nfs/dbraw/zinc/19/70/57/555197057.db2.gz FTPFEQADYAQLJG-URTGMZOISA-N -1 0 470.869 2.389 50 0 JEAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccco2)cc1C(=O)N1CCOCC1 ZINC000009526114 555320116 /nfs/dbraw/zinc/32/01/16/555320116.db2.gz WFGHQEGRLCSDDZ-UHFFFAOYSA-N -1 0 499.545 2.491 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)ccc1C ZINC000009672310 555393757 /nfs/dbraw/zinc/39/37/57/555393757.db2.gz MOEKGQZQSTWCMU-HSZRJFAPSA-N -1 0 486.550 2.463 50 0 JEAARM COc1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c1 ZINC000009674694 555399852 /nfs/dbraw/zinc/39/98/52/555399852.db2.gz BFPNTZKJSUYWLC-SJORKVTESA-N -1 0 458.272 2.390 50 0 JEAARM COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3OC)c(=O)c1-2 ZINC000009590599 555403335 /nfs/dbraw/zinc/40/33/35/555403335.db2.gz NGORBYCFSHFAQJ-WBVHZDCISA-N -1 0 458.268 2.365 50 0 JEAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc5c(c4)OCCO5)c=3c2=O)cc1Cl ZINC000009748535 555479997 /nfs/dbraw/zinc/47/99/97/555479997.db2.gz LLFGILDSZQTGDY-RBUKOAKNSA-N -1 0 455.858 2.352 50 0 JEAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)c(OC)c1 ZINC000013687746 555581173 /nfs/dbraw/zinc/58/11/73/555581173.db2.gz RZYUBBFDMJXFBR-UHFFFAOYSA-N -1 0 484.552 2.216 50 0 JEAARM COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(C(C)=O)cc1 ZINC000013718643 555594804 /nfs/dbraw/zinc/59/48/04/555594804.db2.gz GGDJPPDHVCRUDL-LBPRGKRZSA-N -1 0 452.510 2.011 50 0 JEAARM CCc1c([O-])nc(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n(-c2ccccc2)c1=O ZINC000010034991 555602263 /nfs/dbraw/zinc/60/22/63/555602263.db2.gz KUYPQHYMZKBVOK-CYBMUJFWSA-N -1 0 474.564 2.267 50 0 JEAARM COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000014009470 555669397 /nfs/dbraw/zinc/66/93/97/555669397.db2.gz SSSRUTUDYPZQEX-XGHPXPSOSA-N -1 0 453.451 2.387 50 0 JEAARM COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000010727811 555736356 /nfs/dbraw/zinc/73/63/56/555736356.db2.gz LHBXHJLSWGNLON-AWEZNQCLSA-N -1 0 456.480 2.470 50 0 JEAARM 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2.390 50 0 JEAARM COc1ccc(CCN(C(=O)C=CC(=O)[O-])[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000100070811 569752417 /nfs/dbraw/zinc/75/24/17/569752417.db2.gz CIEVLNQGDCVJBZ-ZGKFYVQTSA-N -1 0 452.463 2.048 50 0 JEAARM CCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc(OC)cc3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000100241054 569756104 /nfs/dbraw/zinc/75/61/04/569756104.db2.gz JXGRDOYDQFDWJJ-DRUFCSCSSA-N -1 0 452.463 2.395 50 0 JEAARM CS(=O)(=O)N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000036357122 569771777 /nfs/dbraw/zinc/77/17/77/569771777.db2.gz YFYKRZYROMTCFX-HXUWFJFHSA-N -1 0 456.524 2.123 50 0 JEAARM CN(C)C(=O)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1 ZINC000036359507 569772434 /nfs/dbraw/zinc/77/24/34/569772434.db2.gz MYLCYHKBXXETOE-XMMPIXPASA-N -1 0 478.549 2.219 50 0 JEAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(Cc3ccncc3)CC1)cn2CCC(=O)[O-] ZINC000036365983 569772984 /nfs/dbraw/zinc/77/29/84/569772984.db2.gz OEUOJGUFCHZARY-HSZRJFAPSA-N -1 0 452.511 2.463 50 0 JEAARM C[C@@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000036372399 569773573 /nfs/dbraw/zinc/77/35/73/569773573.db2.gz VWQWXZAWFPZJDA-NFNAREHTSA-N -1 0 462.539 2.197 50 0 JEAARM O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N[C@H](CSCc1ccccc1)C(=O)[O-] ZINC000036584389 569776930 /nfs/dbraw/zinc/77/69/30/569776930.db2.gz GTXABNCJCUZZDX-LJQANCHMSA-N -1 0 453.520 2.224 50 0 JEAARM O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1 ZINC000036614106 569778196 /nfs/dbraw/zinc/77/81/96/569778196.db2.gz UHHPZYDYILXKSC-HOTGVXAUSA-N -1 0 491.957 2.435 50 0 JEAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccc2c(c1)OCCO2 ZINC000101165737 569785564 /nfs/dbraw/zinc/78/55/64/569785564.db2.gz VCFSOYMWYOLMHF-ROUUACIJSA-N -1 0 486.282 2.152 50 0 JEAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(F)c(Cl)c3)c(=O)c1=2)Nc1ccc2c(c1)OCCO2 ZINC000101169701 569785758 /nfs/dbraw/zinc/78/57/58/569785758.db2.gz VDYQLVDKAIFZDT-QZTJIDSGSA-N -1 0 459.821 2.182 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc5c(c4)OCO5)c=3c2=O)cc1Cl ZINC000101168920 569785799 /nfs/dbraw/zinc/78/57/99/569785799.db2.gz XAXXYCDWYGFSQR-ZWKOTPCHSA-N -1 0 457.830 2.009 50 0 JEAARM CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]3[C@@H]21 ZINC000101413007 569797179 /nfs/dbraw/zinc/79/71/79/569797179.db2.gz SFLPJKJIDMHNMB-RKVPGOIHSA-N -1 0 466.471 2.261 50 0 JEAARM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000101455897 569797878 /nfs/dbraw/zinc/79/78/78/569797878.db2.gz FHPQEOQJSLSXHY-SFHVURJKSA-N -1 0 462.462 2.275 50 0 JEAARM COc1ccc(OC)c([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3[O-])=NN2C(C)=O)c1 ZINC000101455849 569797962 /nfs/dbraw/zinc/79/79/62/569797962.db2.gz DWRFQSPRJPWCSO-GOSISDBHSA-N -1 0 456.499 2.462 50 0 JEAARM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000101455907 569797991 /nfs/dbraw/zinc/79/79/91/569797991.db2.gz YCXHJKXNGHDRFY-INIZCTEOSA-N -1 0 468.853 2.311 50 0 JEAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@H]1c1ccc(OC)c(OC)c1 ZINC000101765106 569804114 /nfs/dbraw/zinc/80/41/14/569804114.db2.gz PROACGHOAQRVJH-SFHVURJKSA-N -1 0 478.505 2.395 50 0 JEAARM COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3[O-])=NN2C)cc(OC)c1OC ZINC000101767444 569804959 /nfs/dbraw/zinc/80/49/59/569804959.db2.gz NFWKKFKGTKDATJ-QGZVFWFLSA-N -1 0 466.494 2.097 50 0 JEAARM COc1cccc([C@@H](c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)c1 ZINC000102501098 569813581 /nfs/dbraw/zinc/81/35/81/569813581.db2.gz NXEDKWRQBAVRCV-AWEZNQCLSA-N -1 0 486.575 2.392 50 0 JEAARM COc1ccnc(N2CCN(C(=O)Cc3ccc([N-]S(=O)(=O)c4cccs4)cc3)CC2)n1 ZINC000040151718 569819972 /nfs/dbraw/zinc/81/99/72/569819972.db2.gz LWMKEVVTNMUUPX-UHFFFAOYSA-N -1 0 473.580 2.239 50 0 JEAARM COC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)C=CC(=O)[O-])cc3)C2=O)cc1 ZINC000112294709 569861167 /nfs/dbraw/zinc/86/11/67/569861167.db2.gz JBDLBXMIPSPYFY-SXSDINLZSA-N -1 0 454.460 2.477 50 0 JEAARM CCOC(=O)NC(=O)CSc1nnc(NC(=O)CSc2nnc(-c3ccco3)o2)s1 ZINC000215763147 569877792 /nfs/dbraw/zinc/87/77/92/569877792.db2.gz JMJVVPYZHVTUIH-UHFFFAOYSA-N -1 0 470.514 2.277 50 0 JEAARM CCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@H]32)C1=O ZINC000229881631 570041748 /nfs/dbraw/zinc/04/17/48/570041748.db2.gz TXKSFZTUXWBIDO-XDHUDOTRSA-N -1 0 451.527 2.255 50 0 JEAARM CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]3[C@H]21 ZINC000245312094 570063770 /nfs/dbraw/zinc/06/37/70/570063770.db2.gz SFLPJKJIDMHNMB-MPGHIAIKSA-N -1 0 466.471 2.261 50 0 JEAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccs3)[C@@H]2C1=O ZINC000249697148 570078779 /nfs/dbraw/zinc/07/87/79/570078779.db2.gz ULMQOLXBKPUMKD-SYWLHTKDSA-N -1 0 462.574 2.444 50 0 JEAARM 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]1c1ccccc1O ZINC000251565313 570079540 /nfs/dbraw/zinc/07/95/40/570079540.db2.gz SDZRUNTYTGHAFW-IUAKEKCXSA-N -1 0 472.544 2.088 50 0 JEAARM O=C([O-])CN1C(=O)C(=c2sc3nc4ccccc4n3c2=O)c2cc(Br)ccc21 ZINC000252679655 570094292 /nfs/dbraw/zinc/09/42/92/570094292.db2.gz PSGVIUBEESJFJT-UHFFFAOYSA-N -1 0 456.277 2.021 50 0 JEAARM CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252693058 570094463 /nfs/dbraw/zinc/09/44/63/570094463.db2.gz AIMBHNMXJDCTBF-FPCVCCKLSA-N -1 0 459.609 2.145 50 0 biogenic JEAARM CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000252693061 570094489 /nfs/dbraw/zinc/09/44/89/570094489.db2.gz AIMBHNMXJDCTBF-KLHDSHLOSA-N -1 0 459.609 2.145 50 0 biogenic JEAARM COc1ccc([C@H](CC(=O)NCCc2c[nH]cn2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263585487 570171081 /nfs/dbraw/zinc/17/10/81/570171081.db2.gz JFKIMICFLOFHNV-INIZCTEOSA-N -1 0 457.483 2.284 50 0 biogenic JEAARM COc1ccc([C@@H](CC(=O)NC2CCN(C(C)=O)CC2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588886 570172506 /nfs/dbraw/zinc/17/25/06/570172506.db2.gz ZMIBOXDTPMACEG-GOSISDBHSA-N -1 0 488.537 2.329 50 0 JEAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1 ZINC000001774955 194137862 /nfs/dbraw/zinc/13/78/62/194137862.db2.gz GUIROODRLCVZDU-UHFFFAOYSA-N -1 0 481.490 2.192 50 0 JEAARM O=C([O-])CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1I ZINC000003005496 194200411 /nfs/dbraw/zinc/20/04/11/194200411.db2.gz SASHNRREWPVLDV-GXDHUFHOSA-N -1 0 454.220 2.246 50 0 JEAARM O=C([O-])CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 ZINC000003067548 194223825 /nfs/dbraw/zinc/22/38/25/194223825.db2.gz SQGJAJIYOZIPPX-YRNVUSSQSA-N -1 0 451.229 2.133 50 0 JEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000003202903 194238543 /nfs/dbraw/zinc/23/85/43/194238543.db2.gz HRFHTXJEWRBUHG-UHFFFAOYSA-N -1 0 487.563 2.314 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)nc(C)n1 ZINC000003285910 194264494 /nfs/dbraw/zinc/26/44/94/194264494.db2.gz DTHKYIVDOMLXBP-UHFFFAOYSA-N -1 0 489.579 2.397 50 0 JEAARM COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1 ZINC000003328851 194284493 /nfs/dbraw/zinc/28/44/93/194284493.db2.gz UPZRIIZOZOLIRY-UHFFFAOYSA-N -1 0 494.551 2.100 50 0 JEAARM CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1)C(F)(F)F ZINC000004001706 194368459 /nfs/dbraw/zinc/36/84/59/194368459.db2.gz DDXCBQQMWCQTKJ-SFHVURJKSA-N -1 0 489.476 2.264 50 0 JEAARM CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C(F)(F)F ZINC000004083097 194376322 /nfs/dbraw/zinc/37/63/22/194376322.db2.gz LPKLGOCTNJJASZ-HNNXBMFYSA-N -1 0 466.463 2.314 50 0 JEAARM COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n1C ZINC000009328540 194693604 /nfs/dbraw/zinc/69/36/04/194693604.db2.gz UOCBXNPQJPRFOF-UHFFFAOYSA-N -1 0 455.496 2.434 50 0 JEAARM C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c3nccs3)cc1)C2=O ZINC000009915530 195022802 /nfs/dbraw/zinc/02/28/02/195022802.db2.gz SFEVJGIKZGWQIQ-RBZFPXEDSA-N -1 0 477.568 2.383 50 0 JEAARM Cc1nnc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)[n-]c1=O ZINC000012631235 195063610 /nfs/dbraw/zinc/06/36/10/195063610.db2.gz DJABFHLGFCBFCZ-LBPRGKRZSA-N -1 0 471.992 2.421 50 0 JEAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000012660406 195080483 /nfs/dbraw/zinc/08/04/83/195080483.db2.gz DTTZIOJYDSISDA-FCHUYYIVSA-N -1 0 492.532 2.197 50 0 biogenic JEAARM O=S(=O)([N-]c1ccccc1-c1n[nH]c(C2CC2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012788115 195129717 /nfs/dbraw/zinc/12/97/17/195129717.db2.gz ZPQAJCLRFPOTJG-UHFFFAOYSA-N -1 0 489.579 2.171 50 0 JEAARM Cc1nc2nc(SCCOc3ccc(S(=O)(=O)N(C)C)cc3)nn2c(C)c1CCC(=O)[O-] ZINC000012813882 195145877 /nfs/dbraw/zinc/14/58/77/195145877.db2.gz ZSQKVMFDFSIQBN-UHFFFAOYSA-N -1 0 479.584 2.180 50 0 JEAARM CC(C)(C)OC(=O)NCC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])CC1 ZINC000012865899 195161367 /nfs/dbraw/zinc/16/13/67/195161367.db2.gz ITIRUQWWKRNXFA-IBGZPJMESA-N -1 0 472.542 2.043 50 0 biogenic JEAARM CCN(CC)C(=O)CN1CCN(c2ccc(NS(=O)(=O)Cc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259968 520486170 /nfs/dbraw/zinc/48/61/70/520486170.db2.gz GYBSFIMAPAPUDG-UHFFFAOYSA-N -1 0 488.610 2.317 50 0 JEAARM CC1(C)O[C@H]2[C@H](O)[C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)O[C@@]2(C(=O)[O-])O1 ZINC000014632678 520612977 /nfs/dbraw/zinc/61/29/77/520612977.db2.gz SZCLUGHOVZEYAP-CMCWBKRRSA-N -1 0 455.463 2.217 50 0 JEAARM COC(=O)c1cc(CNC(=O)c2cc3ncccn3n2)cc([N-]S(=O)(=O)c2cccs2)c1 ZINC000014994755 521854858 /nfs/dbraw/zinc/85/48/58/521854858.db2.gz FQCZLOULJKFTOW-UHFFFAOYSA-N -1 0 471.520 2.308 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN([C@H]4CC(=O)N(CCC(C)C)C4=O)CC3)cc21 ZINC000024990746 523351956 /nfs/dbraw/zinc/35/19/56/523351956.db2.gz ULUSFQSFUACKPP-NRFANRHFSA-N -1 0 486.544 2.154 50 0 JEAARM COc1ccc(CCN(C(=O)CCC(=O)[O-])[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000013370797 523938728 /nfs/dbraw/zinc/93/87/28/523938728.db2.gz IKUSUINKEUEAQC-SFHVURJKSA-N -1 0 472.469 2.411 50 0 JEAARM COCCOc1cc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)c(C(=O)[O-])cc1OC ZINC000012525870 524040914 /nfs/dbraw/zinc/04/09/14/524040914.db2.gz BGPBQKQDEJWVQD-UHFFFAOYSA-N -1 0 453.469 2.314 50 0 JEAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)N[C@H]4C=CS(=O)(=O)C4)cc3s2)cc1 ZINC000012324126 525089272 /nfs/dbraw/zinc/08/92/72/525089272.db2.gz NNNBOERGQXBHTC-ZDUSSCGKSA-N -1 0 479.561 2.146 50 0 JEAARM CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)N1CCn2c3ccccc3nc21)C(=O)[O-] ZINC000013592425 525589981 /nfs/dbraw/zinc/58/99/81/525589981.db2.gz MIKFUZQYDKCDIJ-GJZGRUSLSA-N -1 0 465.601 2.010 50 0 JEAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(Cc3ccccn3)CC1)cn2CCC(=O)[O-] ZINC000036365991 525604766 /nfs/dbraw/zinc/60/47/66/525604766.db2.gz NDBIMNJRZRCSLN-HSZRJFAPSA-N -1 0 452.511 2.463 50 0 JEAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCC3)CC2)nc2ccc(NC(=O)C3CCC3)cc21 ZINC000033260882 526348979 /nfs/dbraw/zinc/34/89/79/526348979.db2.gz TVFGZRPOCVNHFH-UHFFFAOYSA-N -1 0 465.554 2.416 50 0 JEAARM O=C([O-])c1ccc(NC(=S)N[C@@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1 ZINC000028293912 526377391 /nfs/dbraw/zinc/37/73/91/526377391.db2.gz BAYIHJHBLHIZBU-LBPRGKRZSA-N -1 0 455.751 2.409 50 0 JEAARM O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2nc([N-]S(=O)(=O)c3ccccc3)sc2c1 ZINC000012324106 526945185 /nfs/dbraw/zinc/94/51/85/526945185.db2.gz DVLBDVWQPNSZKD-CYBMUJFWSA-N -1 0 451.551 2.014 50 0 JEAARM O=c1[nH]c2nc(-c3ccc4ccccc4c3)c(-c3c(=O)[nH]c(=O)[nH]c3-n3cccc3)c-2c([O-])[nH]1 ZINC000046009251 527442079 /nfs/dbraw/zinc/44/20/79/527442079.db2.gz RWLOMYDNOAWXOR-UHFFFAOYSA-N -1 0 452.430 2.199 50 0 JEAARM COc1ccc([C@H](CNC(=O)c2ccc3c(c2)[n-]c(=S)n(C)c3=O)N2CCOCC2)cc1OC ZINC000102827820 536916552 /nfs/dbraw/zinc/91/65/52/536916552.db2.gz QBBUPYAEFDPMTO-IBGZPJMESA-N -1 0 484.578 2.043 50 0 JEAARM COc1ccc(-c2nnnn2C)cc1S(=O)(=O)[N-]c1ccc(I)cc1 ZINC000000972700 553888045 /nfs/dbraw/zinc/88/80/45/553888045.db2.gz LFIDXYAOAFYBKZ-UHFFFAOYSA-N -1 0 471.280 2.291 50 0 JEAARM COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000002089463 554034051 /nfs/dbraw/zinc/03/40/51/554034051.db2.gz VRHDZGDUAKOJQD-PFSWGADMSA-N -1 0 457.414 2.218 50 0 JEAARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1 ZINC000002486886 554226725 /nfs/dbraw/zinc/22/67/25/554226725.db2.gz NQVSCAVSZCTGMQ-JOCHJYFZSA-N -1 0 483.406 2.114 50 0 JEAARM CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000002661331 554274785 /nfs/dbraw/zinc/27/47/85/554274785.db2.gz HSGAMLGWKRTQLT-UHFFFAOYSA-N -1 0 495.970 2.433 50 0 JEAARM Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)[n-]c(=O)c1NC(=O)c1cccs1 ZINC000002712420 554297647 /nfs/dbraw/zinc/29/76/47/554297647.db2.gz GPLUJPCVZYEIMQ-UHFFFAOYSA-N -1 0 470.580 2.107 50 0 JEAARM CCOC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[n-]2)cc1 ZINC000002712532 554298023 /nfs/dbraw/zinc/29/80/23/554298023.db2.gz RQXZAEINKUUJRX-UHFFFAOYSA-N -1 0 457.468 2.105 50 0 JEAARM COc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[n-]2)c1 ZINC000002712616 554298103 /nfs/dbraw/zinc/29/81/03/554298103.db2.gz QDQLHNYUMOIEAZ-UHFFFAOYSA-N -1 0 485.522 2.361 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4c(F)cccc4F)[C@H]3SC2)s1 ZINC000002785592 554344197 /nfs/dbraw/zinc/34/41/97/554344197.db2.gz GSECOADNDUSKQI-MLGOLLRUSA-N -1 0 484.531 2.269 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)C4CCCCC4)[C@H]3SC2)s1 ZINC000002803225 554354537 /nfs/dbraw/zinc/35/45/37/554354537.db2.gz LFSZDJRVXFVEDY-BLLLJJGKSA-N -1 0 454.599 2.258 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccccc4F)[C@@H]3SC2)s1 ZINC000002805411 554355824 /nfs/dbraw/zinc/35/58/24/554355824.db2.gz CDPVWFOXYGMKPE-LRDDRELGSA-N -1 0 466.541 2.130 50 0 JEAARM O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)NNC(=S)NC2CCCCC2)cc1 ZINC000002851404 554379627 /nfs/dbraw/zinc/37/96/27/554379627.db2.gz AHWAEIITHVDOPQ-UHFFFAOYSA-N -1 0 465.630 2.276 50 0 JEAARM COCCn1c(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2[n-]c1=S ZINC000003051849 554424476 /nfs/dbraw/zinc/42/44/76/554424476.db2.gz FHZBQCQPDGIXGZ-UHFFFAOYSA-N -1 0 454.552 2.303 50 0 JEAARM O=C([N-]N1S(=O)(=O)c2ccccc2S1(=O)=O)c1cccc(NC(=O)c2ccc(F)cc2)c1 ZINC000003583939 554467103 /nfs/dbraw/zinc/46/71/03/554467103.db2.gz HNQDWIVDHKJBFZ-UHFFFAOYSA-N -1 0 475.479 2.116 50 0 JEAARM C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000003977963 554471983 /nfs/dbraw/zinc/47/19/83/554471983.db2.gz VWQWXZAWFPZJDA-ODCPPJKJSA-N -1 0 462.539 2.197 50 0 JEAARM O=C([O-])CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1 ZINC000006131853 554505602 /nfs/dbraw/zinc/50/56/02/554505602.db2.gz AWGMUCDZJAPFRB-UHFFFAOYSA-N -1 0 460.537 2.132 50 0 JEAARM COc1ccc(CCN(C(=O)CCC(=O)[O-])[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000006973457 554562684 /nfs/dbraw/zinc/56/26/84/554562684.db2.gz DOKIGZKMVARUMQ-FQEVSTJZSA-N -1 0 454.479 2.272 50 0 JEAARM CC(C)[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@@H](C)C(=O)[O-] ZINC000008791038 554684188 /nfs/dbraw/zinc/68/41/88/554684188.db2.gz WPMOEVMARARLFO-IOVBKTKQSA-N -1 0 488.544 2.368 50 0 biogenic JEAARM CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@H](O)CC(=O)[O-] ZINC000008830651 554720319 /nfs/dbraw/zinc/72/03/19/554720319.db2.gz BPRHUIZQVSMCRT-ZUQFGZKASA-N -1 0 481.546 2.402 50 0 in-vitro JEAARM CCCCC[C@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] ZINC000008918251 554814548 /nfs/dbraw/zinc/81/45/48/554814548.db2.gz WEIUBJGBFOYNTR-PXNSSMCTSA-N -1 0 481.615 2.050 50 0 biogenic JEAARM CN(CC(=O)[O-])C(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1 ZINC000008952615 554836281 /nfs/dbraw/zinc/83/62/81/554836281.db2.gz OMRBZJXSRXRSBW-FQEVSTJZSA-N -1 0 486.569 2.385 50 0 biogenic JEAARM CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)[O-] ZINC000009144691 554936332 /nfs/dbraw/zinc/93/63/32/554936332.db2.gz JPPMVSNCFXDOJX-NEWAYWPCSA-N -1 0 471.506 2.405 50 0 JEAARM CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@H](C)C(=O)[O-] ZINC000009144688 554936338 /nfs/dbraw/zinc/93/63/38/554936338.db2.gz JPPMVSNCFXDOJX-MAAMEQBHSA-N -1 0 471.506 2.405 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@@H](C)c4ccccc4)CC3)nc21 ZINC000009192029 554964806 /nfs/dbraw/zinc/96/48/06/554964806.db2.gz KUVNGUFOWLXCQV-HNNXBMFYSA-N -1 0 466.567 2.267 50 0 JEAARM O=c1[nH]c(=S)[nH]c([O-])c1[C@@H](O)c1cc(Br)ccc1OCc1ccccc1F ZINC000009296648 555073487 /nfs/dbraw/zinc/07/34/87/555073487.db2.gz YVLYKFGQAZKHNA-HNNXBMFYSA-N -1 0 453.289 2.348 50 0 JEAARM CCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)c(OC)c3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000009331182 555101094 /nfs/dbraw/zinc/10/10/94/555101094.db2.gz OPCCAMZLETYAOD-YVNCXZRQSA-N -1 0 496.516 2.447 50 0 JEAARM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009332701 555101627 /nfs/dbraw/zinc/10/16/27/555101627.db2.gz RTUGCUGIZCZLPG-PMACEKPBSA-N -1 0 480.546 2.277 50 0 biogenic JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cccc(F)c4)[C@H]3SC2)s1 ZINC000009431578 555200583 /nfs/dbraw/zinc/20/05/83/555200583.db2.gz CEIIZOYRZHHUIO-BLLLJJGKSA-N -1 0 466.541 2.130 50 0 JEAARM Cc1nn(-c2ccccc2)c(Nc2ncc(Cl)cc2Cl)c1C1(O)C(=O)[N-]C(=O)NC1=O ZINC000009440788 555211387 /nfs/dbraw/zinc/21/13/87/555211387.db2.gz XTXUOGLJZZSFSU-UHFFFAOYSA-N -1 0 461.265 2.180 50 0 JEAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)cc1 ZINC000009491013 555267601 /nfs/dbraw/zinc/26/76/01/555267601.db2.gz VVHAXJAPBOOHSR-OAHLLOKOSA-N -1 0 479.580 2.184 50 0 JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCN(c4ccccc4)CC3)[n-]c2=O)cc1 ZINC000009518109 555312312 /nfs/dbraw/zinc/31/23/12/555312312.db2.gz AKGLVBSBSDGAPW-UHFFFAOYSA-N -1 0 494.577 2.054 50 0 JEAARM COC(=O)c1sc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CC2)c(C(=O)OC)c1C ZINC000009670127 555385982 /nfs/dbraw/zinc/38/59/82/555385982.db2.gz KSMWOFVLIJUAMV-UHFFFAOYSA-N -1 0 452.510 2.323 50 0 JEAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc1OC ZINC000009674758 555399833 /nfs/dbraw/zinc/39/98/33/555399833.db2.gz DMYMRBUWHAYZSQ-QZTJIDSGSA-N -1 0 488.298 2.398 50 0 JEAARM CCOc1ccc(OCC)c([N-]S(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCOCC2)O3)c1 ZINC000009683954 555412715 /nfs/dbraw/zinc/41/27/15/555412715.db2.gz LHSYXQFFDMUUEC-QFIPXVFZSA-N -1 0 492.550 2.283 50 0 JEAARM O=C1NCCC[C@@H]2c3c(cc(Br)c([O-])c3Br)O[C@@]12N1CCOCC1 ZINC000019858017 555519263 /nfs/dbraw/zinc/51/92/63/555519263.db2.gz BGQRLZNCFLCUPZ-JDNHERCYSA-N -1 0 462.138 2.332 50 0 JEAARM O=C([O-])C=CC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000013615970 555536237 /nfs/dbraw/zinc/53/62/37/555536237.db2.gz XEKUXGPPGNYCFV-KXPUMZMLSA-N -1 0 456.838 2.370 50 0 JEAARM CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CSc2n[nH]c(=O)[n-]c2=O)ccc1Cl ZINC000013638207 555545672 /nfs/dbraw/zinc/54/56/72/555545672.db2.gz WZBATXRAZNURNK-UHFFFAOYSA-N -1 0 495.970 2.058 50 0 JEAARM Cn1nc(I)cc1C(=O)Oc1cccc([C@@H]2N[C@H](C(=O)[O-])CS2)c1 ZINC000009971108 555568891 /nfs/dbraw/zinc/56/88/91/555568891.db2.gz YJGUVPVWDQFWNH-GXFFZTMASA-N -1 0 459.265 2.032 50 0 JEAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)cc1Cl ZINC000013686597 555580285 /nfs/dbraw/zinc/58/02/85/555580285.db2.gz QEARPSODVINUBW-LLVKDONJSA-N -1 0 474.944 2.471 50 0 JEAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(C(C)=O)cc1 ZINC000013692112 555586726 /nfs/dbraw/zinc/58/67/26/555586726.db2.gz YGMCNZAJPOHBJJ-UHFFFAOYSA-N -1 0 466.537 2.401 50 0 JEAARM CCc1c([O-])nc(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n(-c2ccccc2)c1=O ZINC000010034990 555602258 /nfs/dbraw/zinc/60/22/58/555602258.db2.gz KUYPQHYMZKBVOK-ZDUSSCGKSA-N -1 0 474.564 2.267 50 0 JEAARM Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC2)C(C)C)cc1 ZINC000013770375 555614300 /nfs/dbraw/zinc/61/43/00/555614300.db2.gz OUCFEILZAHGNGM-SFTDATJTSA-N -1 0 495.642 2.152 50 0 JEAARM O=C(NCCCN1CCOCC1)c1ccc2c(c1)[n-]c(=S)n(CCc1ccccc1)c2=O ZINC000020102580 555634829 /nfs/dbraw/zinc/63/48/29/555634829.db2.gz HNOPWMMFJICKOU-UHFFFAOYSA-N -1 0 452.580 2.380 50 0 JEAARM C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N1C(=O)c2ccccc2S1(=O)=O ZINC000010188080 555644487 /nfs/dbraw/zinc/64/44/87/555644487.db2.gz OWIASNNEMSRJRX-LBPRGKRZSA-N -1 0 492.560 2.116 50 0 JEAARM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccco2)c3=O)cc1 ZINC000011407100 555778047 /nfs/dbraw/zinc/77/80/47/555778047.db2.gz UAWYWIKWKCYCTA-UHFFFAOYSA-N -1 0 484.559 2.320 50 0 JEAARM O=C(CCCCCn1c(=S)[n-]c2cc3c(cc2c1=O)OCO3)NCCCN1CCOCC1 ZINC000020644395 555846075 /nfs/dbraw/zinc/84/60/75/555846075.db2.gz RDSWVERNYVXGGK-UHFFFAOYSA-N -1 0 462.572 2.187 50 0 JEAARM Cn1ncc2c1ncnc2N1CCN(C(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000021132824 555849927 /nfs/dbraw/zinc/84/99/27/555849927.db2.gz FHUFEKCREXIFOT-UHFFFAOYSA-N -1 0 495.540 2.266 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c(OC)cc1Cl ZINC000011997891 555880036 /nfs/dbraw/zinc/88/00/36/555880036.db2.gz QLQOBPIXOPKYAQ-UHFFFAOYSA-N -1 0 490.943 2.233 50 0 JEAARM CC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3)c(=O)[n-]2)cc1 ZINC000012033045 555887647 /nfs/dbraw/zinc/88/76/47/555887647.db2.gz UGNYGHJFKXBWTE-UHFFFAOYSA-N -1 0 452.496 2.294 50 0 JEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)N1CCN(c3ccc(F)cc3)CC1)c2=O ZINC000012415785 555977225 /nfs/dbraw/zinc/97/72/25/555977225.db2.gz NTZVANJIXUCBCJ-UHFFFAOYSA-N -1 0 456.499 2.334 50 0 JEAARM COc1ccccc1OCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000012532640 556003652 /nfs/dbraw/zinc/00/36/52/556003652.db2.gz LXNVUTZGOJQDRU-UHFFFAOYSA-N -1 0 482.518 2.474 50 0 JEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4cccc(C)c4)o3)[C@@H]2SC1 ZINC000015947446 556085493 /nfs/dbraw/zinc/08/54/93/556085493.db2.gz WNUDHLROLGSOAX-AVRDEDQJSA-N -1 0 486.502 2.082 50 0 JEAARM Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)N[C@H](CC(C)C)C(=O)[O-])CC2)C(C)C)cc1 ZINC000015958015 556089550 /nfs/dbraw/zinc/08/95/50/556089550.db2.gz OUCFEILZAHGNGM-NHCUHLMSSA-N -1 0 495.642 2.152 50 0 JEAARM O=C(CSC1=NC(=O)C(Cc2ccc(F)cc2)C([O-])=N1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000015958254 556090007 /nfs/dbraw/zinc/09/00/07/556090007.db2.gz JXYVYWRDFJPUGJ-CVEARBPZSA-N -1 0 482.537 2.105 50 0 JEAARM C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)NCC(=O)[O-])cc3)cc2)C1 ZINC000012940921 556154643 /nfs/dbraw/zinc/15/46/43/556154643.db2.gz ISCAYNHTXJTWNU-HZPDHXFCSA-N -1 0 473.551 2.420 50 0 JEAARM CNC(=S)N1NC(=C2C(=O)[N-]C(=O)N(CCCOC)C2=O)C[C@@H]1c1ccc(Cl)cc1 ZINC000017028870 556207612 /nfs/dbraw/zinc/20/76/12/556207612.db2.gz CMJWRLSTOSEYDZ-JNINTMOKSA-N -1 0 451.936 2.305 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCC(=O)N2CCOCC2)ccc1Cl ZINC000032786829 556494554 /nfs/dbraw/zinc/49/45/54/556494554.db2.gz ZIFMYKPLFLAYAS-UHFFFAOYSA-N -1 0 481.958 2.128 50 0 JEAARM Cc1ccc(NC(=O)CSc2nnc(C)c(=O)[n-]2)cc1S(=O)(=O)N1CCCCCC1 ZINC000032911224 556536029 /nfs/dbraw/zinc/53/60/29/556536029.db2.gz RHCIBOUZTZNYRZ-UHFFFAOYSA-N -1 0 451.574 2.490 50 0 JEAARM CCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000032961980 569602670 /nfs/dbraw/zinc/60/26/70/569602670.db2.gz CWXGTUANBANPCS-UHFFFAOYSA-N -1 0 493.582 2.494 50 0 JEAARM O=C(C[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)NCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000063708011 569615894 /nfs/dbraw/zinc/61/58/94/569615894.db2.gz GRJFYRVNIHVTAT-HXUWFJFHSA-N -1 0 497.024 2.336 50 0 JEAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCOCC3)CC2)ccc1NC(=O)c1ccccc1Cl ZINC000064589272 569620847 /nfs/dbraw/zinc/62/08/47/569620847.db2.gz GHMCJLQAFTVSDY-UHFFFAOYSA-N -1 0 486.956 2.271 50 0 JEAARM COc1ccccc1C(=O)Nc1ccc(N2CCN(CC(=O)NC(C)C)CC2)cc1C(=O)[O-] ZINC000064590191 569621283 /nfs/dbraw/zinc/62/12/83/569621283.db2.gz SOOZBCUPZYKXSL-UHFFFAOYSA-N -1 0 454.527 2.292 50 0 JEAARM COCCNC(=O)CN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)c(C(=O)[O-])c2)CC1 ZINC000064590300 569621312 /nfs/dbraw/zinc/62/13/12/569621312.db2.gz DPTLFNURQLSCCA-UHFFFAOYSA-N -1 0 474.945 2.175 50 0 JEAARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)N1CCOCC1 ZINC000033291472 569622277 /nfs/dbraw/zinc/62/22/77/569622277.db2.gz BURZANHVOMPEDF-DEDYPNTBSA-N -1 0 465.506 2.011 50 0 JEAARM O=C([O-])COc1ccccc1/C=C1\SC(=S)N(NC(=O)COc2ccc([N+](=O)[O-])cc2)C1=O ZINC000033696622 569630901 /nfs/dbraw/zinc/63/09/01/569630901.db2.gz KWAKCGHPHOIHRD-SXGWCWSVSA-N -1 0 489.487 2.370 50 0 JEAARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3cccnc3)c(C)n2C)sc1C(=O)N1CCOCC1 ZINC000065036045 569652896 /nfs/dbraw/zinc/65/28/96/569652896.db2.gz VJBJRFRPTVWHLZ-UHFFFAOYSA-N -1 0 461.569 2.434 50 0 JEAARM COc1cccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)cs2)c1 ZINC000065097490 569661229 /nfs/dbraw/zinc/66/12/29/569661229.db2.gz CJJMKIPCRWBYJD-UHFFFAOYSA-N -1 0 450.498 2.080 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)sc2C)cc(OC)c1 ZINC000065097705 569661468 /nfs/dbraw/zinc/66/14/68/569661468.db2.gz LCYPGXXCOZZTOX-UHFFFAOYSA-N -1 0 494.551 2.397 50 0 JEAARM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1 ZINC000035397400 569688121 /nfs/dbraw/zinc/68/81/21/569688121.db2.gz MITOLGCSMZHOHC-UHFFFAOYSA-N -1 0 463.512 2.369 50 0 JEAARM CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCOCC1 ZINC000035399102 569689574 /nfs/dbraw/zinc/68/95/74/569689574.db2.gz MKIDCNBDRSSVPB-UHFFFAOYSA-N -1 0 487.578 2.414 50 0 JEAARM C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000071769690 569697804 /nfs/dbraw/zinc/69/78/04/569697804.db2.gz NSUOIXNBPZQTLB-ZBJJYIBISA-N -1 0 472.534 2.428 50 0 JEAARM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1 ZINC000095841973 569729123 /nfs/dbraw/zinc/72/91/23/569729123.db2.gz ICQSLJPOGKILFU-UHFFFAOYSA-N -1 0 491.591 2.430 50 0 JEAARM CCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000096562722 569741196 /nfs/dbraw/zinc/74/11/96/569741196.db2.gz RJCPMCLIIHOKKB-HJCTWCACSA-N -1 0 466.446 2.116 50 0 JEAARM COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3OC)c(=O)c1-2 ZINC000100909636 569775034 /nfs/dbraw/zinc/77/50/34/569775034.db2.gz NGORBYCFSHFAQJ-RDJZCZTQSA-N -1 0 458.268 2.365 50 0 JEAARM COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3OC)c(=O)c1-2 ZINC000100909649 569775045 /nfs/dbraw/zinc/77/50/45/569775045.db2.gz NGORBYCFSHFAQJ-NVXWUHKLSA-N -1 0 458.268 2.365 50 0 JEAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc1OC ZINC000101165705 569785537 /nfs/dbraw/zinc/78/55/37/569785537.db2.gz DMYMRBUWHAYZSQ-ROUUACIJSA-N -1 0 488.298 2.398 50 0 JEAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)cc1OC ZINC000101169743 569785878 /nfs/dbraw/zinc/78/58/78/569785878.db2.gz COCYBWVCJDIOMQ-MSOLQXFVSA-N -1 0 461.837 2.428 50 0 JEAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000101262506 569788279 /nfs/dbraw/zinc/78/82/79/569788279.db2.gz OESYNIITWCCRRI-VQTJNVASSA-N -1 0 458.434 2.447 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)cc5)c(=O)c3=4)n2)c(OC)c1 ZINC000101270995 569788651 /nfs/dbraw/zinc/78/86/51/569788651.db2.gz GUXGBPUKLIJWBU-ZWKOTPCHSA-N -1 0 452.402 2.386 50 0 JEAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc(F)c(F)c1 ZINC000101272390 569788753 /nfs/dbraw/zinc/78/87/53/569788753.db2.gz TXRJTARENTWTHC-IRXDYDNUSA-N -1 0 454.349 2.237 50 0 JEAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc(F)c(F)c1 ZINC000101272388 569788757 /nfs/dbraw/zinc/78/87/57/569788757.db2.gz TXRJTARENTWTHC-DLBZAZTESA-N -1 0 454.349 2.237 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101272577 569788774 /nfs/dbraw/zinc/78/87/74/569788774.db2.gz OEAMWEWOQHOXKL-QZTJIDSGSA-N -1 0 452.402 2.386 50 0 JEAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c(OC)c1 ZINC000101387707 569795761 /nfs/dbraw/zinc/79/57/61/569795761.db2.gz HZOFMYCUKWCKNO-ROUUACIJSA-N -1 0 488.298 2.398 50 0 JEAARM COc1ccc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)c1 ZINC000101389903 569795900 /nfs/dbraw/zinc/79/59/00/569795900.db2.gz UKLHMRXQBWAAJU-ROUUACIJSA-N -1 0 461.837 2.428 50 0 JEAARM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccccc4C)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456410 569798085 /nfs/dbraw/zinc/79/80/85/569798085.db2.gz VMOLLKLJEUQYLH-LJQANCHMSA-N -1 0 464.478 2.255 50 0 JEAARM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3[O-])=NN2C(C)=O)c(OC)c1OC ZINC000101456142 569798264 /nfs/dbraw/zinc/79/82/64/569798264.db2.gz OJDMAKFFQMHELC-KRWDZBQOSA-N -1 0 486.525 2.471 50 0 JEAARM COc1cc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2)cc(OC)c1O ZINC000101762682 569803727 /nfs/dbraw/zinc/80/37/27/569803727.db2.gz NACNTQDELQOPEI-ZDUSSCGKSA-N -1 0 458.858 2.046 50 0 JEAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@H]1c1ccc(OC)cc1OC ZINC000101765123 569804155 /nfs/dbraw/zinc/80/41/55/569804155.db2.gz FJQGMWOVJJHUPP-IBGZPJMESA-N -1 0 478.505 2.395 50 0 JEAARM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3ccccc3OC)c2=O)C[C@H]1c1ccc(OC)cc1OC ZINC000101765379 569804507 /nfs/dbraw/zinc/80/45/07/569804507.db2.gz STXPPRVCYRCNCD-SFHVURJKSA-N -1 0 494.504 2.345 50 0 JEAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(O)cc3)[C@@H]2C1=O ZINC000238900524 570047363 /nfs/dbraw/zinc/04/73/63/570047363.db2.gz JDSYLTKCSAURSX-GDFRKDOYSA-N -1 0 486.571 2.480 50 0 JEAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(F)cc3)[C@@H]2C1=O ZINC000239433402 570052257 /nfs/dbraw/zinc/05/22/57/570052257.db2.gz XPYPCAVHRVTFLO-SAOCDVCDSA-N -1 0 460.508 2.133 50 0 JEAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccccc3O)[C@@H]2C1=O ZINC000240333613 570052895 /nfs/dbraw/zinc/05/28/95/570052895.db2.gz FEHJPMWOXRMNKA-NWSSGFOSSA-N -1 0 472.544 2.090 50 0 JEAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccs3)[C@@H]2C1=O ZINC000245318967 570064023 /nfs/dbraw/zinc/06/40/23/570064023.db2.gz YIMRWTWFPZWXIE-LFGNTMCISA-N -1 0 462.574 2.446 50 0 JEAARM COc1ccc([C@H](CC(=O)NCC[NH+]2CCCC2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263586479 570171747 /nfs/dbraw/zinc/17/17/47/570171747.db2.gz UUXINMYYRJADHF-KRWDZBQOSA-N -1 0 460.527 2.414 50 0 biogenic JEAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1 ZINC000001748768 194133754 /nfs/dbraw/zinc/13/37/54/194133754.db2.gz DTODJLHXHUSAFN-UHFFFAOYSA-N -1 0 475.552 2.088 50 0 JEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000009245022 194630285 /nfs/dbraw/zinc/63/02/85/194630285.db2.gz OUXYAYDZHFVHCW-KRWDZBQOSA-N -1 0 451.508 2.265 50 0 JEAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1cccs1 ZINC000009831818 194982241 /nfs/dbraw/zinc/98/22/41/194982241.db2.gz UOQOKBUAWQWQDB-HNNXBMFYSA-N -1 0 487.625 2.161 50 0 JEAARM Cc1ccc(S(=O)(=O)[N-]c2nc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cs2)cc1 ZINC000009828615 194977341 /nfs/dbraw/zinc/97/73/41/194977341.db2.gz GXPNFHCMMMPWGB-UHFFFAOYSA-N -1 0 466.566 2.081 50 0 JEAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(OC)cc4OC)c=3c2=O)cc1 ZINC000009835981 194987128 /nfs/dbraw/zinc/98/71/28/194987128.db2.gz ZPHJVUHJYOLVTQ-WOJBJXKFSA-N -1 0 453.455 2.034 50 0 JEAARM C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c3nccs3)cc1)C2=O ZINC000009915529 195022805 /nfs/dbraw/zinc/02/28/05/195022805.db2.gz SFEVJGIKZGWQIQ-XCLFUZPHSA-N -1 0 477.568 2.383 50 0 JEAARM CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000012660146 195079887 /nfs/dbraw/zinc/07/98/87/195079887.db2.gz QLXOMMQGDJICAR-JTHBVZDNSA-N -1 0 494.548 2.347 50 0 biogenic JEAARM O=C(CC[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)NCCN1CCN(c2ccccc2)CC1 ZINC000058084148 195364213 /nfs/dbraw/zinc/36/42/13/195364213.db2.gz CLRREDTWEIHJCR-NRFANRHFSA-N -1 0 476.606 2.073 50 0 JEAARM CC(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260792 519734985 /nfs/dbraw/zinc/73/49/85/519734985.db2.gz ISLOFELYFXCEKU-UHFFFAOYSA-N -1 0 453.543 2.416 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])CC1 ZINC000033253183 519876793 /nfs/dbraw/zinc/87/67/93/519876793.db2.gz WDGCUXCAGVRFFB-UHFFFAOYSA-N -1 0 488.610 2.451 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259891 519876871 /nfs/dbraw/zinc/87/68/71/519876871.db2.gz JSUJIKMTKSOFBD-UHFFFAOYSA-N -1 0 495.001 2.487 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000033253275 519876902 /nfs/dbraw/zinc/87/69/02/519876902.db2.gz DUHOEEUNWNUBAM-UHFFFAOYSA-N -1 0 488.610 2.451 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(C)c2)CC1 ZINC000033253280 519877091 /nfs/dbraw/zinc/87/70/91/519877091.db2.gz ZZICQBKAOGLMAI-UHFFFAOYSA-N -1 0 474.583 2.142 50 0 JEAARM CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1C(=O)[O-] ZINC000033259911 521685130 /nfs/dbraw/zinc/68/51/30/521685130.db2.gz WSEAHFWMYQYZRF-UHFFFAOYSA-N -1 0 460.556 2.216 50 0 JEAARM COC(=O)c1cc(CNC(=O)Cn2nc(C)nc2C)cc([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000014981807 521849795 /nfs/dbraw/zinc/84/97/95/521849795.db2.gz GYIGGPAXSCUNTE-UHFFFAOYSA-N -1 0 491.957 2.452 50 0 JEAARM COC(=O)c1cc(OC)c(OC)c(OC)c1[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000012417112 521899004 /nfs/dbraw/zinc/89/90/04/521899004.db2.gz YBFVALLUESYYKT-JTQLQIEISA-N -1 0 466.468 2.019 50 0 JEAARM CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3)C(=O)[O-] ZINC000002117145 521959898 /nfs/dbraw/zinc/95/98/98/521959898.db2.gz MYSBCETWPNTPLT-FPTDNZKUSA-N -1 0 458.511 2.091 50 0 biogenic JEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4C)CC3)nc21 ZINC000001142242 523351650 /nfs/dbraw/zinc/35/16/50/523351650.db2.gz XEEJDROUERZLOP-UHFFFAOYSA-N -1 0 452.540 2.337 50 0 JEAARM COc1ccc(-n2nnnc2SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000013415346 523355730 /nfs/dbraw/zinc/35/57/30/523355730.db2.gz IARAWZNQPGMLOL-SFHVURJKSA-N -1 0 452.496 2.056 50 0 JEAARM CCc1ccc(S(=O)(=O)[N-]NC(=S)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OC)cc1 ZINC000020212474 524014834 /nfs/dbraw/zinc/01/48/34/524014834.db2.gz PKHZDBHTKTUYGZ-UHFFFAOYSA-N -1 0 484.625 2.287 50 0 JEAARM Cc1cc(C)cc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c1 ZINC000033253158 524456843 /nfs/dbraw/zinc/45/68/43/524456843.db2.gz AJSOOOKSQBQWOK-UHFFFAOYSA-N -1 0 488.610 2.449 50 0 JEAARM Cc1cccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N4CCCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000033253192 524806416 /nfs/dbraw/zinc/80/64/16/524806416.db2.gz BGTAHLFKHHYRLO-UHFFFAOYSA-N -1 0 486.594 2.238 50 0 JEAARM Cc1cccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)CC2)c1 ZINC000033253285 524806875 /nfs/dbraw/zinc/80/68/75/524806875.db2.gz BEIOXKRCQWDJKN-UHFFFAOYSA-N -1 0 486.594 2.238 50 0 JEAARM CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(C)coc3cc2oc1=O)C(=O)NCC(=O)[O-] ZINC000008791811 525547417 /nfs/dbraw/zinc/54/74/17/525547417.db2.gz OBSYMWQWEFTQEP-MRXNPFEDSA-N -1 0 460.508 2.137 50 0 biogenic JEAARM Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)C)CC2)cc1 ZINC000033253247 525594961 /nfs/dbraw/zinc/59/49/61/525594961.db2.gz OEDNHTIUYLFQIH-UHFFFAOYSA-N -1 0 474.583 2.141 50 0 JEAARM C[C@@H](Sc1ccc(NC(=O)CCC(=O)[O-])cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000022532170 525988859 /nfs/dbraw/zinc/98/88/59/525988859.db2.gz GBXVPJMFBSEPON-GFCCVEGCSA-N -1 0 451.526 2.257 50 0 JEAARM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2nccs2)CC1 ZINC000022699671 526807022 /nfs/dbraw/zinc/80/70/22/526807022.db2.gz SPJWNOQYMVLXGP-UHFFFAOYSA-N -1 0 484.563 2.076 50 0 JEAARM O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(CCc4ccccn4)CC3)c2c1 ZINC000036354439 527572471 /nfs/dbraw/zinc/57/24/71/527572471.db2.gz SZHHGTZUKBMAKL-DEOSSOPVSA-N -1 0 479.537 2.352 50 0 JEAARM CCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc4c(c3)OCO4)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000000842681 553793910 /nfs/dbraw/zinc/79/39/10/553793910.db2.gz RJCPMCLIIHOKKB-BBVFFXRHSA-N -1 0 466.446 2.116 50 0 JEAARM COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)cc1 ZINC000000941562 553876996 /nfs/dbraw/zinc/87/69/96/553876996.db2.gz FFSOCQQXWOKYFA-UHFFFAOYSA-N -1 0 474.495 2.321 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nc(OC)n1 ZINC000002500430 554229385 /nfs/dbraw/zinc/22/93/85/554229385.db2.gz PVDKPFDJOGVKEC-UHFFFAOYSA-N -1 0 464.525 2.404 50 0 JEAARM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)[n-]c2=O)cc1 ZINC000002699258 554293862 /nfs/dbraw/zinc/29/38/62/554293862.db2.gz GBVVQBACRJTBRV-UHFFFAOYSA-N -1 0 473.532 2.413 50 0 JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccc(F)cc3)[n-]c2=O)cc1OC ZINC000002712628 554297943 /nfs/dbraw/zinc/29/79/43/554297943.db2.gz HBKALPODGZYAGL-UHFFFAOYSA-N -1 0 487.513 2.169 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(F)cc4)[C@@H]3SC2)s1 ZINC000002803246 554354604 /nfs/dbraw/zinc/35/46/04/554354604.db2.gz FYUYXOOXBHSMOD-LRDDRELGSA-N -1 0 466.541 2.130 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)nc(OC)n1 ZINC000002884589 554405838 /nfs/dbraw/zinc/40/58/38/554405838.db2.gz LCWKUMZNZAQBFR-UHFFFAOYSA-N -1 0 453.546 2.154 50 0 JEAARM CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)[O-] ZINC000008790264 554683610 /nfs/dbraw/zinc/68/36/10/554683610.db2.gz XIVFAQOUGWNBFA-XMHCIUCPSA-N -1 0 488.537 2.316 50 0 biogenic JEAARM O=S(=O)([N-]c1ccccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000008899127 554790047 /nfs/dbraw/zinc/79/00/47/554790047.db2.gz PSUSRMHWHKTUPF-UHFFFAOYSA-N -1 0 451.570 2.109 50 0 JEAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1ccccc1F ZINC000009057875 554876898 /nfs/dbraw/zinc/87/68/98/554876898.db2.gz ZFRGSENYYZTLEX-MRXNPFEDSA-N -1 0 499.586 2.238 50 0 JEAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c3ccccc3nc21)C(=O)[O-] ZINC000009130503 554930172 /nfs/dbraw/zinc/93/01/72/554930172.db2.gz XDWIGDGRNNQCQU-OALUTQOASA-N -1 0 481.578 2.500 50 0 JEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000009254178 555029799 /nfs/dbraw/zinc/02/97/99/555029799.db2.gz ORKPHJJRHUDXJT-HNNXBMFYSA-N -1 0 495.517 2.040 50 0 JEAARM Cc1cc(NC(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)no1 ZINC000009284506 555057590 /nfs/dbraw/zinc/05/75/90/555057590.db2.gz GZZQIVYGQPAZAN-UHFFFAOYSA-N -1 0 473.463 2.351 50 0 JEAARM COc1ccc([C@H](c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1 ZINC000009310507 555086230 /nfs/dbraw/zinc/08/62/30/555086230.db2.gz JOWJFAVTUNUYRL-CQSZACIVSA-N -1 0 486.575 2.392 50 0 JEAARM COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000009322158 555095939 /nfs/dbraw/zinc/09/59/39/555095939.db2.gz IGFGJRMAMYGFPC-RIYZIHGNSA-N -1 0 493.257 2.498 50 0 JEAARM 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O=C(Nc1ccc2c(c1)NC(=O)CO2)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000025514335 556218669 /nfs/dbraw/zinc/21/86/69/556218669.db2.gz CEFSZFLWVWBSRE-UHFFFAOYSA-N -1 0 479.474 2.240 50 0 JEAARM CCc1cc2c(COC(=O)C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)cc(=O)oc2cc1O ZINC000025540898 556219694 /nfs/dbraw/zinc/21/96/94/556219694.db2.gz GCFCTAPPSCJWJA-UHFFFAOYSA-N -1 0 471.462 2.218 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)nc(OC)n1 ZINC000017123562 556220173 /nfs/dbraw/zinc/22/01/73/556220173.db2.gz KDSVUYUFZNFOAT-UHFFFAOYSA-N -1 0 490.567 2.432 50 0 JEAARM CCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)c(OC)c3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000018121945 556290768 /nfs/dbraw/zinc/29/07/68/556290768.db2.gz OPCCAMZLETYAOD-SGWGQVFISA-N -1 0 496.516 2.447 50 0 JEAARM O=C([O-])c1ccc(NC(=S)N[C@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1 ZINC000028293914 556329587 /nfs/dbraw/zinc/32/95/87/556329587.db2.gz BAYIHJHBLHIZBU-GFCCVEGCSA-N -1 0 455.751 2.409 50 0 JEAARM CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(I)cc2C(=O)[O-])n1 ZINC000019800811 556378207 /nfs/dbraw/zinc/37/82/07/556378207.db2.gz QBQIMILSFBXNHV-UHFFFAOYSA-N -1 0 481.655 2.089 50 0 JEAARM CC(C)Oc1ccccc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000031772982 556403396 /nfs/dbraw/zinc/40/33/96/556403396.db2.gz HDKZFOCTSXMVJN-KRWDZBQOSA-N -1 0 473.594 2.235 50 0 JEAARM O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[NH+]1CCN(c2ccccn2)CC1 ZINC000031819638 556408064 /nfs/dbraw/zinc/40/80/64/556408064.db2.gz WAPVENPPRBSXAT-JOCHJYFZSA-N -1 0 451.483 2.314 50 0 JEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(C(=O)NC[C@H]3CCCO3)cc1)c2=O ZINC000032959330 556576051 /nfs/dbraw/zinc/57/60/51/556576051.db2.gz GGYUMTZLRRALHU-QGZVFWFLSA-N -1 0 453.520 2.429 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1 ZINC000008602140 562945780 /nfs/dbraw/zinc/94/57/80/562945780.db2.gz DCKCUNSNQZWHJK-UHFFFAOYSA-N -1 0 454.527 2.294 50 0 JEAARM COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1 ZINC000056901027 569592361 /nfs/dbraw/zinc/59/23/61/569592361.db2.gz WLWHKTWAMWEVPN-UHFFFAOYSA-N -1 0 492.517 2.148 50 0 JEAARM O=C(CCCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(C(=O)c2ccco2)CC1 ZINC000008661803 569592644 /nfs/dbraw/zinc/59/26/44/569592644.db2.gz CMNHFGGWVZXWEP-UHFFFAOYSA-N -1 0 470.507 2.146 50 0 JEAARM O=C(Nc1nnc([N-]S(=O)(=O)c2ccccc2)s1)c1ccc(=O)n(Cc2ccccc2)n1 ZINC000062572246 569611459 /nfs/dbraw/zinc/61/14/59/569611459.db2.gz APPRROZSXHCGDI-UHFFFAOYSA-N -1 0 468.520 2.196 50 0 JEAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCOCC3)CC2)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000064589416 569621038 /nfs/dbraw/zinc/62/10/38/569621038.db2.gz VPGUCXKIPUHQOO-UHFFFAOYSA-N -1 0 486.956 2.271 50 0 JEAARM COc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCCC4)CC3)cc2C(=O)[O-])cc1 ZINC000064590251 569621328 /nfs/dbraw/zinc/62/13/28/569621328.db2.gz MKRSUWCHPIXGGU-UHFFFAOYSA-N -1 0 466.538 2.390 50 0 JEAARM 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Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)n1 ZINC000002709561 554297059 /nfs/dbraw/zinc/29/70/59/554297059.db2.gz NXHJOQGDWJYRKQ-UHFFFAOYSA-N -1 0 460.537 2.388 50 0 JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC3CCCCC3)[n-]c2=O)cc1OC ZINC000002712626 554297952 /nfs/dbraw/zinc/29/79/52/554297952.db2.gz ZKFFQTQFAMPPFJ-UHFFFAOYSA-N -1 0 461.544 2.163 50 0 JEAARM Cn1cc(Cl)c(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)n1 ZINC000002756065 554328467 /nfs/dbraw/zinc/32/84/67/554328467.db2.gz VTZJACTWVIYKJU-UHFFFAOYSA-N -1 0 456.962 2.458 50 0 JEAARM Cc1cc(C)n([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c(=O)c1 ZINC000002789876 554346203 /nfs/dbraw/zinc/34/62/03/554346203.db2.gz IEQGVCMWBHALKD-UHFFFAOYSA-N -1 0 460.339 2.177 50 0 JEAARM NS(=O)(=O)c1ccc(CCNC(=O)CCCCn2c(=O)c3sccc3[n-]c2=S)cc1 ZINC000002925467 554410901 /nfs/dbraw/zinc/41/09/01/554410901.db2.gz DJUCVMKHNXOBBP-UHFFFAOYSA-N -1 0 466.610 2.297 50 0 JEAARM C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000003977964 554471933 /nfs/dbraw/zinc/47/19/33/554471933.db2.gz VWQWXZAWFPZJDA-MPLLASRPSA-N -1 0 462.539 2.197 50 0 JEAARM COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2=O)cc1 ZINC000008782338 554679639 /nfs/dbraw/zinc/67/96/39/554679639.db2.gz GCVJLKCZVMSPGT-HNNXBMFYSA-N -1 0 467.507 2.278 50 0 JEAARM CC(C)[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O)C(=O)[O-] ZINC000008789206 554681657 /nfs/dbraw/zinc/68/16/57/554681657.db2.gz FOQWEGLHHJIBBB-XFAGBWLFSA-N -1 0 454.527 2.453 50 0 biogenic JEAARM Cc1c2ccc(O)cc2oc(=O)c1CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCC(=O)[O-] ZINC000008791128 554684211 /nfs/dbraw/zinc/68/42/11/554684211.db2.gz MDWDOBWKHDAFML-IBGZPJMESA-N -1 0 486.908 2.321 50 0 biogenic JEAARM Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@H](C(=O)[O-])C(C)C)CC2)cc1 ZINC000008918207 554814403 /nfs/dbraw/zinc/81/44/03/554814403.db2.gz ZSJOCPIPUNPVFO-SFTDATJTSA-N -1 0 495.642 2.152 50 0 biogenic JEAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CC2)cc1 ZINC000009083297 554888339 /nfs/dbraw/zinc/88/83/39/554888339.db2.gz TVMGJTBKDRIRPD-UHFFFAOYSA-N -1 0 451.570 2.410 50 0 JEAARM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(OC)cc(OC)n3)cc2)cc1 ZINC000009260592 555035329 /nfs/dbraw/zinc/03/53/29/555035329.db2.gz YADWIFKLTMHZGU-UHFFFAOYSA-N -1 0 480.524 2.104 50 0 JEAARM O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000009367461 555129702 /nfs/dbraw/zinc/12/97/02/555129702.db2.gz WULAHTPFBSHBFA-UHFFFAOYSA-N -1 0 460.493 2.041 50 0 JEAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)n1 ZINC000009373291 555134824 /nfs/dbraw/zinc/13/48/24/555134824.db2.gz SHSSACSHIFYULI-UHFFFAOYSA-N -1 0 476.536 2.466 50 0 JEAARM O=C([O-])COc1ccc(C=NNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000013139241 555336133 /nfs/dbraw/zinc/33/61/33/555336133.db2.gz AFHIIKYWYKINML-GOSISDBHSA-N -1 0 465.915 2.107 50 0 JEAARM COC(=O)c1sc(S(=O)(=O)[N-]c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(=O)OC)c1C ZINC000009546090 555340233 /nfs/dbraw/zinc/34/02/33/555340233.db2.gz QNUKAQGJONNADR-UHFFFAOYSA-N -1 0 479.536 2.228 50 0 JEAARM O=C([O-])c1cc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)ccc1F ZINC000013251668 555370395 /nfs/dbraw/zinc/37/03/95/555370395.db2.gz XEIQRBHIBHYGRS-UHFFFAOYSA-N -1 0 462.546 2.239 50 0 JEAARM O=C1NCCC[C@H]2c3c(cc(Br)c([O-])c3Br)O[C@]12N1CCOCC1 ZINC000019858012 555519244 /nfs/dbraw/zinc/51/92/44/555519244.db2.gz BGQRLZNCFLCUPZ-FVMDXXJSSA-N -1 0 462.138 2.332 50 0 JEAARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2CCN(C(=O)C3CC3)CC2)cc1 ZINC000010022325 555598429 /nfs/dbraw/zinc/59/84/29/555598429.db2.gz YKRLWSPPPCMDKU-UHFFFAOYSA-N -1 0 494.577 2.448 50 0 JEAARM NC(=O)c1nc(-c2cc(Br)ccc2[O-])nc2c1[nH]c(=O)n2-c1ccc2c(c1)OCO2 ZINC000010187990 555644130 /nfs/dbraw/zinc/64/41/30/555644130.db2.gz ZTDASKOYHGEXNK-UHFFFAOYSA-N -1 0 470.239 2.072 50 0 JEAARM CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc4[nH]c(=O)[nH]c4c3)c21 ZINC000020177363 555683084 /nfs/dbraw/zinc/68/30/84/555683084.db2.gz WIQORHIPHVGWLB-UHFFFAOYSA-N -1 0 451.302 2.329 50 0 JEAARM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000014246331 555749066 /nfs/dbraw/zinc/74/90/66/555749066.db2.gz QMZKIQLKUSQZPG-UHFFFAOYSA-N -1 0 490.532 2.218 50 0 JEAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(Br)c1 ZINC000011858361 555838179 /nfs/dbraw/zinc/83/81/79/555838179.db2.gz HURGKHYWSPOPKT-UHFFFAOYSA-N -1 0 475.342 2.325 50 0 JEAARM Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)[O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000011866869 555842786 /nfs/dbraw/zinc/84/27/86/555842786.db2.gz CBJUDMBHDIJUTC-NRFANRHFSA-N -1 0 492.528 2.287 50 0 JEAARM COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(N2CCCCS2(=O)=O)ccc1OC ZINC000011906665 555854430 /nfs/dbraw/zinc/85/44/30/555854430.db2.gz ODSYAAYXYAFCAK-UHFFFAOYSA-N -1 0 454.526 2.213 50 0 JEAARM O=C([O-])CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000022052012 555866354 /nfs/dbraw/zinc/86/63/54/555866354.db2.gz SRKRKWYAHKIBEW-FIKGOQFSSA-N -1 0 470.636 2.150 50 0 in-vitro JEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)NCCN1CCN(c3ccccc3)CC1)c2=O ZINC000012415888 555977409 /nfs/dbraw/zinc/97/74/09/555977409.db2.gz QTVHFEZKNUBUHG-UHFFFAOYSA-N -1 0 495.605 2.174 50 0 JEAARM Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC2)C(C)C)cc1 ZINC000015958016 556089543 /nfs/dbraw/zinc/08/95/43/556089543.db2.gz OUCFEILZAHGNGM-LEWJYISDSA-N -1 0 495.642 2.152 50 0 JEAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)NCCN2CCOCC2)c1 ZINC000012934943 556150502 /nfs/dbraw/zinc/15/05/02/556150502.db2.gz HBGSPLRHDUYQIZ-UHFFFAOYSA-N -1 0 453.948 2.211 50 0 JEAARM COc1ccc(N2C(=O)[N-]C(=O)C(=C(C)NCc3cc(OC)c(OC)c(OC)c3)C2=O)cc1 ZINC000025178980 556202567 /nfs/dbraw/zinc/20/25/67/556202567.db2.gz SUAJPHBVUKRTHY-CPNJWEJPSA-N -1 0 455.467 2.368 50 0 JEAARM COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)NCC(=O)[O-])c(OC)c1 ZINC000027521248 556284250 /nfs/dbraw/zinc/28/42/50/556284250.db2.gz LBSROPJUHBBIPY-CXUHLZMHSA-N -1 0 463.284 2.438 50 0 JEAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(S(C)(=O)=O)cc3s2)cc1NC(C)=O ZINC000028247995 556326463 /nfs/dbraw/zinc/32/64/63/556326463.db2.gz KGYINRODVURFRW-UHFFFAOYSA-N -1 0 455.539 2.468 50 0 JEAARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NC)cc2)c(Br)c1 ZINC000028238466 556326628 /nfs/dbraw/zinc/32/66/28/556326628.db2.gz BOGDCAFDIQNNRA-UHFFFAOYSA-N -1 0 477.358 2.335 50 0 JEAARM O=C([O-])CCC(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccs1 ZINC000013132567 556359138 /nfs/dbraw/zinc/35/91/38/556359138.db2.gz BUBNUMYVLKLFQN-HKWRFOASSA-N -1 0 468.513 2.358 50 0 JEAARM COC(=O)c1cc(OC)c(OC)c(OC)c1[N-]S(=O)(=O)c1ccc2[nH]c(=O)cc(C)c2c1 ZINC000030952807 556389691 /nfs/dbraw/zinc/38/96/91/556389691.db2.gz FQLRKZPLHDZAHA-UHFFFAOYSA-N -1 0 462.480 2.450 50 0 JEAARM COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1[N-]S(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C ZINC000030952832 556389753 /nfs/dbraw/zinc/38/97/53/556389753.db2.gz XAJFKQLJZKAPML-YHEJKZAPSA-N -1 0 498.623 2.150 50 0 JEAARM CCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1 ZINC000032961600 556577976 /nfs/dbraw/zinc/57/79/76/556577976.db2.gz FXFTWRNRHKNTSG-UHFFFAOYSA-N -1 0 463.512 2.473 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)Cn3nc(-c4ccco4)ccc3=O)cc2)nc(C)n1 ZINC000056900985 569592390 /nfs/dbraw/zinc/59/23/90/569592390.db2.gz XEXZREFXFCKXKN-UHFFFAOYSA-N -1 0 480.506 2.350 50 0 JEAARM CCN(CC)C(=O)CN(C)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(C(=O)[O-])c1 ZINC000033007179 569615418 /nfs/dbraw/zinc/61/54/18/569615418.db2.gz JUYBGMFCEHQPKG-UHFFFAOYSA-N -1 0 476.555 2.449 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NC(=O)COc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000064590349 569621512 /nfs/dbraw/zinc/62/15/12/569621512.db2.gz HHEYQZJPBOPEAP-UHFFFAOYSA-N -1 0 454.527 2.051 50 0 JEAARM CCCCOc1ccc(-c2nnc(CCC(=O)N3CCN(CC(=O)NC(C)C)CC3)c(=O)[n-]2)cc1 ZINC000034763367 569658122 /nfs/dbraw/zinc/65/81/22/569658122.db2.gz WBYVJKNDJJBUBN-UHFFFAOYSA-N -1 0 484.601 2.025 50 0 JEAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)ccc2C)c(OC)c1 ZINC000065318991 569673446 /nfs/dbraw/zinc/67/34/46/569673446.db2.gz HVCZMUNSGNESLC-UHFFFAOYSA-N -1 0 488.522 2.335 50 0 JEAARM CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3[C@@H]21 ZINC000095478283 569724449 /nfs/dbraw/zinc/72/44/49/569724449.db2.gz NOPICRHNQQHTLG-VKJFTORMSA-N -1 0 466.471 2.261 50 0 JEAARM NC(=O)NCCC[C@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)[O-] ZINC000095482646 569724997 /nfs/dbraw/zinc/72/49/97/569724997.db2.gz GJYJIOCROWLPGM-ZDUSSCGKSA-N -1 0 455.334 2.133 50 0 JEAARM Cc1nn(CCC(=O)[O-])c(C)c1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCSCC1 ZINC000096117140 569735644 /nfs/dbraw/zinc/73/56/44/569735644.db2.gz LMCMRFCIJRQPNQ-KRWDZBQOSA-N -1 0 451.574 2.307 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cc(OC)cc(OC)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000097931206 569745992 /nfs/dbraw/zinc/74/59/92/569745992.db2.gz NSVOJSZMBCUQRP-VQTJNVASSA-N -1 0 494.464 2.264 50 0 JEAARM O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(Cc4cccnc4)CC3)c2c1 ZINC000036357504 569771918 /nfs/dbraw/zinc/77/19/18/569771918.db2.gz AFXVYEMOMCVDQW-NFOSPISASA-N -1 0 463.494 2.086 50 0 JEAARM COc1cc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)cc(OC)c1 ZINC000101165688 569785528 /nfs/dbraw/zinc/78/55/28/569785528.db2.gz FKUFPRXCLQHFSL-ROUUACIJSA-N -1 0 488.298 2.398 50 0 JEAARM CCOC(=O)c1ccccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(F)c(F)c3)c(=O)c1=2 ZINC000101169563 569785757 /nfs/dbraw/zinc/78/57/57/569785757.db2.gz WRUIBFRMSNSWCK-ZWKOTPCHSA-N -1 0 457.393 2.073 50 0 JEAARM COc1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c1 ZINC000101174271 569785975 /nfs/dbraw/zinc/78/59/75/569785975.db2.gz BFPNTZKJSUYWLC-IAGOWNOFSA-N -1 0 458.272 2.390 50 0 JEAARM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3[O-])=NN2C(C)=O)c(OC)c1OC ZINC000101456156 569798283 /nfs/dbraw/zinc/79/82/83/569798283.db2.gz UUWRFQKVEUKXIC-SFHVURJKSA-N -1 0 494.504 2.014 50 0 JEAARM COc1cc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2)cc(OC)c1OC ZINC000101762646 569803612 /nfs/dbraw/zinc/80/36/12/569803612.db2.gz LLLOGHDPVYHGAO-AWEZNQCLSA-N -1 0 472.885 2.349 50 0 JEAARM COc1cc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccccc4C)c3=O)=NN2)cc(OC)c1OC ZINC000101762913 569803618 /nfs/dbraw/zinc/80/36/18/569803618.db2.gz KRSGPFUXKOMZIV-AWEZNQCLSA-N -1 0 452.467 2.004 50 0 JEAARM COc1cc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4cccc(Cl)c4)c3=O)=NN2)cc(OC)c1O ZINC000101763159 569803798 /nfs/dbraw/zinc/80/37/98/569803798.db2.gz UUMRTDWRZJMUNN-CYBMUJFWSA-N -1 0 458.858 2.046 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101893555 569807706 /nfs/dbraw/zinc/80/77/06/569807706.db2.gz PVBZZDAMCKOGOF-QZTJIDSGSA-N -1 0 452.402 2.386 50 0 JEAARM CCOC(=O)c1[nH]c(COC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c(C(=O)OCC)c1C ZINC000102127529 569809880 /nfs/dbraw/zinc/80/98/80/569809880.db2.gz RNVLSVLFESPRGC-GASCZTMLSA-N -1 0 462.499 2.285 50 0 JEAARM COc1cccc([C@H](c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)c1 ZINC000102501102 569813563 /nfs/dbraw/zinc/81/35/63/569813563.db2.gz NXEDKWRQBAVRCV-CQSZACIVSA-N -1 0 486.575 2.392 50 0 JEAARM Cc1nn(CCC(=O)[O-])c(C)c1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@@H]1CCOC(C)(C)C1 ZINC000218302162 569883229 /nfs/dbraw/zinc/88/32/29/569883229.db2.gz FKIRXYXEROSMHH-ACJLOTCBSA-N -1 0 463.560 2.369 50 0 JEAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(O)cc3)[C@@H]2C1=O ZINC000240068108 570052692 /nfs/dbraw/zinc/05/26/92/570052692.db2.gz SIKJFPYAWOXDLM-KIZYKOKZSA-N -1 0 472.544 2.090 50 0 JEAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(O)cc3)[C@@H]2C1=O ZINC000240068110 570052720 /nfs/dbraw/zinc/05/27/20/570052720.db2.gz SIKJFPYAWOXDLM-QJXFVLBISA-N -1 0 472.544 2.090 50 0 JEAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3c[nH]c4ccccc43)[C@@H]2C1=O ZINC000245225680 570054742 /nfs/dbraw/zinc/05/47/42/570054742.db2.gz CXVLMUPQMVXGBU-IVPOVWKWSA-N -1 0 481.555 2.476 50 0 JEAARM O=[N+]([O-])c1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3[O-])nc(N3CCOCC3)[nH]2)cc1 ZINC000252628769 570088966 /nfs/dbraw/zinc/08/89/66/570088966.db2.gz SXJJFLBLOSJGNW-UHFFFAOYSA-N -1 0 481.429 2.420 50 0 JEAARM COc1ccc([C@H](CC(=O)NCCn2ccnc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263586799 570172043 /nfs/dbraw/zinc/17/20/43/570172043.db2.gz YCKASZKFBLLSJF-INIZCTEOSA-N -1 0 457.483 2.215 50 0 biogenic JEAARM Cc1c(C)[n+]([O-])c([C@H](c2ccc(O)cc2)c2c([O-])n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 ZINC000263588877 570172547 /nfs/dbraw/zinc/17/25/47/570172547.db2.gz ZJKKJHHJPKBLCP-HXUWFJFHSA-N -1 0 462.506 2.291 50 0 JEAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)Cn3c4ccccc4oc3=O)cc2)n1 ZINC000001131210 194039331 /nfs/dbraw/zinc/03/93/31/194039331.db2.gz NMAWVIJXVMZHQZ-UHFFFAOYSA-N -1 0 453.480 2.441 50 0 aggregator JEAARM O=C([O-])CN1C(=O)/C(=c2/sc3nc4ccccc4n3c2=O)c2cc(Br)ccc21 ZINC000001795445 194141949 /nfs/dbraw/zinc/14/19/49/194141949.db2.gz PSGVIUBEESJFJT-FOCLMDBBSA-N -1 0 456.277 2.021 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cccc(F)c4F)[C@@H]3SC2)s1 ZINC000002805608 194165832 /nfs/dbraw/zinc/16/58/32/194165832.db2.gz JNUCJGIZYXZFRX-WBMJQRKESA-N -1 0 484.531 2.269 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cccc(F)c4F)[C@H]3SC2)s1 ZINC000002805609 194165854 /nfs/dbraw/zinc/16/58/54/194165854.db2.gz JNUCJGIZYXZFRX-MLGOLLRUSA-N -1 0 484.531 2.269 50 0 JEAARM COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000003353122 194296711 /nfs/dbraw/zinc/29/67/11/194296711.db2.gz OUVSYRHQBZUNDH-UHFFFAOYSA-N -1 0 455.496 2.045 50 0 JEAARM Cc1cc(Br)ccc1NC(=O)CNC(=O)COC(=O)c1ccccc1[N-]S(C)(=O)=O ZINC000003404427 194313325 /nfs/dbraw/zinc/31/33/25/194313325.db2.gz RBLHZHZXJHPGMB-UHFFFAOYSA-N -1 0 498.355 2.041 50 0 JEAARM CC(=O)N[C@@H]1[C@@H](O[C@H](C)C(=O)[O-])[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1OCc1ccccc1 ZINC000004288731 194387244 /nfs/dbraw/zinc/38/72/44/194387244.db2.gz JPPMVSNCFXDOJX-OPTNLNNFSA-N -1 0 471.506 2.405 50 0 in-vitro JEAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(OC)c(OC)c4)c=3c2=O)cc1 ZINC000009835974 194987062 /nfs/dbraw/zinc/98/70/62/194987062.db2.gz ATSXTFPLKVKEBO-UXHICEINSA-N -1 0 453.455 2.034 50 0 JEAARM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC1 ZINC000012662478 195081593 /nfs/dbraw/zinc/08/15/93/195081593.db2.gz JWOJCXZIINNSLE-IRXDYDNUSA-N -1 0 473.636 2.487 50 0 biogenic JEAARM COc1cc(C(=O)[O-])c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c(OC)c1OC ZINC000012852077 195155271 /nfs/dbraw/zinc/15/52/71/195155271.db2.gz NOBNMQOPBXUONZ-UHFFFAOYSA-N -1 0 478.932 2.385 50 0 JEAARM CN(C)S(=O)(=O)c1cccc(C(=O)[N-]C(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c1 ZINC000012870729 195163373 /nfs/dbraw/zinc/16/33/73/195163373.db2.gz NTJMXDALZYWUNB-UHFFFAOYSA-N -1 0 462.568 2.343 50 0 JEAARM CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000012888412 195171650 /nfs/dbraw/zinc/17/16/50/195171650.db2.gz VTHSSPXBDLVFRZ-UGKGYDQZSA-N -1 0 477.521 2.473 50 0 biogenic JEAARM C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012865190 195161210 /nfs/dbraw/zinc/16/12/10/195161210.db2.gz MJBGIYBYCIREOE-YWZLYKJASA-N -1 0 486.569 2.432 50 0 biogenic JEAARM COc1ccc([C@@H](CNC(=O)c2ccc3c(c2)[n-]c(=S)n(C)c3=O)N2CCOCC2)cc1OC ZINC000102827823 130317628 /nfs/dbraw/zinc/31/76/28/130317628.db2.gz QBBUPYAEFDPMTO-LJQANCHMSA-N -1 0 484.578 2.043 50 0 JEAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259867 518729448 /nfs/dbraw/zinc/72/94/48/518729448.db2.gz GMRZCZREGALMSN-UHFFFAOYSA-N -1 0 492.573 2.361 50 0 JEAARM CC(C)CNC(=O)CN1CCN(c2ccc(NS(=O)(=O)Cc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259970 519734132 /nfs/dbraw/zinc/73/41/32/519734132.db2.gz GROVFNVXPUSKMJ-UHFFFAOYSA-N -1 0 488.610 2.221 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000033253178 519876810 /nfs/dbraw/zinc/87/68/10/519876810.db2.gz VIQSLNMLZRIHMI-UHFFFAOYSA-N -1 0 495.001 2.487 50 0 JEAARM CCN(CC)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CC4)ccc3n2)CC1 ZINC000033260840 520483307 /nfs/dbraw/zinc/48/33/07/520483307.db2.gz WFKIMTSSNUGDPC-UHFFFAOYSA-N -1 0 453.543 2.272 50 0 JEAARM CCN(CC)C(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259885 520486329 /nfs/dbraw/zinc/48/63/29/520486329.db2.gz HNRLKXOXZFNFAJ-UHFFFAOYSA-N -1 0 474.583 2.176 50 0 JEAARM COC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)C=CC(=O)[O-])cc3)C2=O)cc1 ZINC000022536109 522079503 /nfs/dbraw/zinc/07/95/03/522079503.db2.gz JBDLBXMIPSPYFY-DVQDXYAYSA-N -1 0 454.460 2.477 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccccc4Br)c=3c2=O)cc1OC ZINC000021778295 524398366 /nfs/dbraw/zinc/39/83/66/524398366.db2.gz FOPWOYLFFIJOHI-ZWKOTPCHSA-N -1 0 488.298 2.398 50 0 JEAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(C)cc(=O)[nH]3)cc2)n1 ZINC000006016881 524590494 /nfs/dbraw/zinc/59/04/94/524590494.db2.gz SUCZHVLNAAUKGV-UHFFFAOYSA-N -1 0 460.541 2.017 50 0 JEAARM C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000012508477 525289053 /nfs/dbraw/zinc/28/90/53/525289053.db2.gz XLKMPJFXQBHKCO-LBPRGKRZSA-N -1 0 491.576 2.010 50 0 JEAARM Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)cc1C ZINC000033253151 525605402 /nfs/dbraw/zinc/60/54/02/525605402.db2.gz QWXOBEYNOBRKED-UHFFFAOYSA-N -1 0 488.610 2.449 50 0 JEAARM O=C([O-])c1cc(NC(=O)c2cccc(Cl)c2)ccc1N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000033078795 526351499 /nfs/dbraw/zinc/35/14/99/526351499.db2.gz YFTUWXLWZIPYSR-UHFFFAOYSA-N -1 0 486.956 2.271 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccccc4C)[C@H]3SC2)s1 ZINC000002805587 526382709 /nfs/dbraw/zinc/38/27/09/526382709.db2.gz WMJNLXQKEXPOMY-CXAGYDPISA-N -1 0 462.578 2.299 50 0 JEAARM Cc1c(O[C@H](C)C(=O)NCC(=O)NCC(=O)[O-])ccc2c(C)c(Cc3ccccc3)c(=O)oc12 ZINC000002102728 554043291 /nfs/dbraw/zinc/04/32/91/554043291.db2.gz QYJWXTPXHVPSMR-MRXNPFEDSA-N -1 0 466.490 2.085 50 0 biogenic JEAARM COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c([O-])[nH]c(=O)n(-c2ccc(Br)cc2)c1=O ZINC000002294203 554137210 /nfs/dbraw/zinc/13/72/10/554137210.db2.gz FUKBHSSVWGUXPQ-HNNXBMFYSA-N -1 0 475.251 2.271 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)ncn1 ZINC000002377313 554174024 /nfs/dbraw/zinc/17/40/24/554174024.db2.gz PPYMPELJQZQIBQ-RMKNXTFCSA-N -1 0 459.509 2.405 50 0 JEAARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1 ZINC000002486888 554226758 /nfs/dbraw/zinc/22/67/58/554226758.db2.gz NQVSCAVSZCTGMQ-QFIPXVFZSA-N -1 0 483.406 2.114 50 0 JEAARM C[C@@H](NS(=O)(=O)c1ccc(C2=Nc3nnnn3[C@H](c3ccc(Cl)cc3)C2)cc1)C(=O)[O-] ZINC000002631612 554253465 /nfs/dbraw/zinc/25/34/65/554253465.db2.gz OYTJNWCCLBKYRN-DIFFPNOSSA-N -1 0 460.903 2.134 50 0 JEAARM C[C@@H](NS(=O)(=O)c1ccc(C2=Nc3nnnn3[C@@H](c3ccc(Cl)cc3)C2)cc1)C(=O)[O-] ZINC000002631614 554253498 /nfs/dbraw/zinc/25/34/98/554253498.db2.gz OYTJNWCCLBKYRN-PIGZYNQJSA-N -1 0 460.903 2.134 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4ccc(F)cc4)[C@@H]3SC2)s1 ZINC000002803190 554354545 /nfs/dbraw/zinc/35/45/45/554354545.db2.gz NNAZLEQSLPBGME-PBHICJAKSA-N -1 0 480.568 2.059 50 0 JEAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000002837213 554370908 /nfs/dbraw/zinc/37/09/08/554370908.db2.gz YOXKZWYAQYUILS-UHFFFAOYSA-N -1 0 477.524 2.045 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)no1 ZINC000002860654 554387054 /nfs/dbraw/zinc/38/70/54/554387054.db2.gz LIQPVKLDLTXVJS-UHFFFAOYSA-N -1 0 454.464 2.409 50 0 JEAARM COc1ccccc1Cn1c(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2[n-]c1=S ZINC000003051844 554424360 /nfs/dbraw/zinc/42/43/60/554424360.db2.gz KWKJDURCVUDDMC-UHFFFAOYSA-N -1 0 454.552 2.178 50 0 JEAARM CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(I)c2)C1=O ZINC000006491927 554546323 /nfs/dbraw/zinc/54/63/23/554546323.db2.gz XYZHJTWXFZFOFJ-WUXMJOGZSA-N -1 0 491.259 2.354 50 0 JEAARM CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1)C(F)(F)F ZINC000008445387 554594642 /nfs/dbraw/zinc/59/46/42/554594642.db2.gz OTGPLNKPMVTJNZ-QGZVFWFLSA-N -1 0 478.449 2.462 50 0 JEAARM Cc1c2ccc(O)cc2oc(=O)c1CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)NCCC(=O)[O-] ZINC000008791129 554684250 /nfs/dbraw/zinc/68/42/50/554684250.db2.gz MDWDOBWKHDAFML-LJQANCHMSA-N -1 0 486.908 2.321 50 0 biogenic JEAARM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O ZINC000008876360 554771624 /nfs/dbraw/zinc/77/16/24/554771624.db2.gz SGHIPUDQOSQOLZ-VXKWHMMOSA-N -1 0 479.533 2.454 50 0 biogenic JEAARM Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)[O-])CC2)cc1 ZINC000008918034 554814035 /nfs/dbraw/zinc/81/40/35/554814035.db2.gz ZDVYXLFFLJGIGZ-SFTDATJTSA-N -1 0 493.626 2.002 50 0 biogenic JEAARM O=S(=O)([N-]c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009057877 554876905 /nfs/dbraw/zinc/87/69/05/554876905.db2.gz YNZXAALICOYEER-UHFFFAOYSA-N -1 0 499.636 2.056 50 0 JEAARM CCCn1c(COC(=O)c2ccccc2[N-]S(C)(=O)=O)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000009114134 554901269 /nfs/dbraw/zinc/90/12/69/554901269.db2.gz LUFXWUGMVFJYDN-UHFFFAOYSA-N -1 0 494.595 2.425 50 0 JEAARM Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000009157172 554946752 /nfs/dbraw/zinc/94/67/52/554946752.db2.gz LTBKVCRBCAMOTK-UHFFFAOYSA-N -1 0 459.455 2.078 50 0 JEAARM CN(C)c1ccc([C@@H](c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1 ZINC000009183607 554956055 /nfs/dbraw/zinc/95/60/55/554956055.db2.gz GIMOVIFEMDQVRT-HNNXBMFYSA-N -1 0 499.618 2.449 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC45CC6CC(CC(C6)C4)C5)CC3)nc21 ZINC000009191228 554963343 /nfs/dbraw/zinc/96/33/43/554963343.db2.gz JQVLDPQACVIIIX-UHFFFAOYSA-N -1 0 496.637 2.475 50 0 JEAARM CCOC(=O)C1=C(COC(=O)c2ccccc2[N-]S(C)(=O)=O)NC(=O)N[C@@H]1c1ccccc1 ZINC000009217290 554985824 /nfs/dbraw/zinc/98/58/24/554985824.db2.gz RXFJMNKIHPBXTR-LJQANCHMSA-N -1 0 473.507 2.086 50 0 JEAARM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1 ZINC000009226321 554999141 /nfs/dbraw/zinc/99/91/41/554999141.db2.gz KYHWSCHQCYZGFT-UHFFFAOYSA-N -1 0 481.486 2.474 50 0 JEAARM CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000009267045 555043113 /nfs/dbraw/zinc/04/31/13/555043113.db2.gz KKOTZPBRDMFODZ-QMMLZNLJSA-N -1 0 493.626 2.002 50 0 JEAARM Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)c(=O)[n-]3)[C@H]2c2ccccc2)cc1 ZINC000009427206 555191992 /nfs/dbraw/zinc/19/19/92/555191992.db2.gz ZLSPORQTJBNEEH-OAQYLSRUSA-N -1 0 485.591 2.106 50 0 JEAARM CC(C)Cn1c(N)c(C(=O)COC(=O)c2c([O-])c(Cl)cc(Cl)c2Cl)c(=O)n(C)c1=O ZINC000009509285 555296733 /nfs/dbraw/zinc/29/67/33/555296733.db2.gz QGZBKRLWPUUORL-UHFFFAOYSA-N -1 0 478.716 2.491 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc5c(c4)OCCO5)c=3c2=O)cc1Cl ZINC000009675047 555400099 /nfs/dbraw/zinc/40/00/99/555400099.db2.gz UMSJRBQQKVNGTC-RTBURBONSA-N -1 0 471.857 2.052 50 0 JEAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(F)c4)c(=O)c2=3)cc1 ZINC000009675240 555400172 /nfs/dbraw/zinc/40/01/72/555400172.db2.gz WTRGWLLTCALNCC-MSOLQXFVSA-N -1 0 457.393 2.073 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(F)c(Cl)c4)c=3c2=O)cc1OC ZINC000009675605 555400196 /nfs/dbraw/zinc/40/01/96/555400196.db2.gz OBGZTMKLXYHPSV-QZTJIDSGSA-N -1 0 461.837 2.428 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(SC)c4)c=3c2=O)cc1OC ZINC000009675609 555400244 /nfs/dbraw/zinc/40/02/44/555400244.db2.gz XXKAQJRAZJJGNE-RTBURBONSA-N -1 0 455.496 2.358 50 0 JEAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)cc1 ZINC000013689327 555582856 /nfs/dbraw/zinc/58/28/56/555582856.db2.gz SQABBDRWNUVNIY-UHFFFAOYSA-N -1 0 454.526 2.207 50 0 JEAARM COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(C(C)=O)cc1 ZINC000013718647 555595044 /nfs/dbraw/zinc/59/50/44/555595044.db2.gz GGDJPPDHVCRUDL-GFCCVEGCSA-N -1 0 452.510 2.011 50 0 JEAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)cc1OC ZINC000013727078 555600968 /nfs/dbraw/zinc/60/09/68/555600968.db2.gz MMLAZXRYYNGLSE-UHFFFAOYSA-N -1 0 484.552 2.216 50 0 JEAARM O=c1c(C(c2ccc(Cl)cc2)c2c(O)nc3n(c2=O)CCS3)c([O-])nc2n1CCS2 ZINC000013775431 555615999 /nfs/dbraw/zinc/61/59/99/555615999.db2.gz OBGMSSLHQMHMSB-UHFFFAOYSA-N -1 0 462.940 2.256 50 0 JEAARM Cc1nc2sc([C@H](c3ccc(Br)cc3)N3CCN(CCO)CC3)c([O-])n2n1 ZINC000020216002 555711762 /nfs/dbraw/zinc/71/17/62/555711762.db2.gz NGTMHCDHLPBKRC-HNNXBMFYSA-N -1 0 452.378 2.267 50 0 JEAARM CCC[C@@H](NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1)C(=O)NCCCC(=O)[O-] ZINC000011867281 555844021 /nfs/dbraw/zinc/84/40/21/555844021.db2.gz ZKSQIOHGIKKUOQ-LJQANCHMSA-N -1 0 458.511 2.317 50 0 JEAARM COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(NC(C)=O)cc1 ZINC000011906663 555854531 /nfs/dbraw/zinc/85/45/31/555854531.db2.gz YREONDHWFKDXJD-UHFFFAOYSA-N -1 0 453.542 2.384 50 0 JEAARM Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1C(=O)[O-] ZINC000015019742 555862464 /nfs/dbraw/zinc/86/24/64/555862464.db2.gz XDECODSTCPUYQZ-UHFFFAOYSA-N -1 0 475.552 2.210 50 0 JEAARM Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000015019794 555862791 /nfs/dbraw/zinc/86/27/91/555862791.db2.gz WQMVIYFLZOAOLQ-UHFFFAOYSA-N -1 0 493.542 2.349 50 0 JEAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC ZINC000011978314 555875900 /nfs/dbraw/zinc/87/59/00/555875900.db2.gz WPOSCXHPECGNCF-UHFFFAOYSA-N -1 0 460.917 2.225 50 0 JEAARM COC(=O)c1sc(S(=O)(=O)[N-]c2cccc(C(=O)NC3CC3)c2)c(C(=O)OC)c1C ZINC000015248118 555890732 /nfs/dbraw/zinc/89/07/32/555890732.db2.gz DLAGRVCZEXUHIT-UHFFFAOYSA-N -1 0 452.510 2.323 50 0 JEAARM CCCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)cc1 ZINC000023019491 556000099 /nfs/dbraw/zinc/00/00/99/556000099.db2.gz SPTYMIBZQRWMDT-UHFFFAOYSA-N -1 0 479.502 2.468 50 0 JEAARM CCOC(=O)C1=C(COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1C ZINC000012532559 556003354 /nfs/dbraw/zinc/00/33/54/556003354.db2.gz WMMFTTAWQUSHOT-CYBMUJFWSA-N -1 0 491.497 2.302 50 0 JEAARM CCOc1cc([C@@H]2NC(=S)N=C(C)C2C(=O)OC)cc(Br)c1OCC(=O)[O-] ZINC000015931037 556070361 /nfs/dbraw/zinc/07/03/61/556070361.db2.gz ZDOGFKZBNZMBAR-AWEZNQCLSA-N -1 0 459.318 2.277 50 0 JEAARM CCOc1cc([C@H]2NC(=S)N=C(C)C2C(=O)OC)cc(Br)c1OCC(=O)[O-] ZINC000015931039 556070445 /nfs/dbraw/zinc/07/04/45/556070445.db2.gz ZDOGFKZBNZMBAR-CQSZACIVSA-N -1 0 459.318 2.277 50 0 JEAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)[O-] ZINC000015959806 556092059 /nfs/dbraw/zinc/09/20/59/556092059.db2.gz XIVFAQOUGWNBFA-DMZKTXOQSA-N -1 0 488.537 2.316 50 0 JEAARM CCOC(=O)C1=C(COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1 ZINC000026241933 556251046 /nfs/dbraw/zinc/25/10/46/556251046.db2.gz DPNXTVBXWKECKU-UHFFFAOYSA-N -1 0 493.925 2.428 50 0 JEAARM CCCCn1c([O-])c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O ZINC000018039704 556278980 /nfs/dbraw/zinc/27/89/80/556278980.db2.gz TYCOFIBCWZLBHZ-HNNXBMFYSA-N -1 0 454.483 2.391 50 0 JEAARM O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(c4ccccn4)CC3)c2c1 ZINC000031819431 556408008 /nfs/dbraw/zinc/40/80/08/556408008.db2.gz PZHYTDZZSRNQKT-QFIPXVFZSA-N -1 0 451.483 2.314 50 0 JEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(C(=O)NC[C@@H]3CCCO3)cc1)c2=O ZINC000032959329 556576114 /nfs/dbraw/zinc/57/61/14/556576114.db2.gz GGYUMTZLRRALHU-KRWDZBQOSA-N -1 0 453.520 2.429 50 0 JEAARM C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000040498199 563144693 /nfs/dbraw/zinc/14/46/93/563144693.db2.gz WVSVAJGDZIWYBX-QUUZOKTCSA-N -1 0 460.523 2.406 50 0 JEAARM CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C\[C@H](O)C[C@@H](O)CC(=O)[O-] ZINC000053682992 569589123 /nfs/dbraw/zinc/58/91/23/569589123.db2.gz BPRHUIZQVSMCRT-ZRNVIFCMSA-N -1 0 481.546 2.402 50 0 JEAARM CCOC(=O)N1CCN(C(=O)CCc2nnc(Cc3cccc(C(F)(F)F)c3)[n-]c2=O)CC1 ZINC000034768448 569658886 /nfs/dbraw/zinc/65/88/86/569658886.db2.gz JKZKZBZPNKTWJK-UHFFFAOYSA-N -1 0 467.448 2.420 50 0 JEAARM NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)cc1 ZINC000035127208 569675346 /nfs/dbraw/zinc/67/53/46/569675346.db2.gz CVFJORPHLCJEHJ-UHFFFAOYSA-N -1 0 475.504 2.085 50 0 JEAARM Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000035413722 569692015 /nfs/dbraw/zinc/69/20/15/569692015.db2.gz WRTFJIMGQNIAHE-UHFFFAOYSA-N -1 0 474.944 2.168 50 0 JEAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc5c(c4)OCCO5)c=3c2=O)cc1Cl ZINC000100036755 569751732 /nfs/dbraw/zinc/75/17/32/569751732.db2.gz LLFGILDSZQTGDY-OALUTQOASA-N -1 0 455.858 2.352 50 0 JEAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(c3ncc(Br)cn3)CC2)c2ccccc21 ZINC000036356843 569771767 /nfs/dbraw/zinc/77/17/67/569771767.db2.gz WKJPCIKPRXLKHU-GOSISDBHSA-N -1 0 474.315 2.226 50 0 JEAARM O=C([O-])/C=C/C(=O)Nc1ccc2c([C@H](C(=O)[O-])[NH+]3CCN(Cc4ccccn4)CC3)c[nH]c2c1 ZINC000036365645 569772787 /nfs/dbraw/zinc/77/27/87/569772787.db2.gz KUWUAJHVKJTRDC-BMOUEYTDSA-N -1 0 463.494 2.086 50 0 JEAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1Cl ZINC000101166639 569785656 /nfs/dbraw/zinc/78/56/56/569785656.db2.gz BWTZQRSECXVRDF-QZTJIDSGSA-N -1 0 461.837 2.428 50 0 JEAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)cc1 ZINC000101168950 569785755 /nfs/dbraw/zinc/78/57/55/569785755.db2.gz WXYIJBXWQUYFPM-OALUTQOASA-N -1 0 485.884 2.457 50 0 JEAARM CCOC(=O)c1ccccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(F)c(F)c3)c(=O)c1=2 ZINC000101169568 569785771 /nfs/dbraw/zinc/78/57/71/569785771.db2.gz WRUIBFRMSNSWCK-ROUUACIJSA-N -1 0 457.393 2.073 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)cc5)c(=O)c3=4)n2)c(OC)c1 ZINC000101270998 569788619 /nfs/dbraw/zinc/78/86/19/569788619.db2.gz GUXGBPUKLIJWBU-ROUUACIJSA-N -1 0 452.402 2.386 50 0 JEAARM COc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)c(OC)c3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000101381470 569795384 /nfs/dbraw/zinc/79/53/84/569795384.db2.gz UOIMZSOAPOTYFG-OEIFXAAASA-N -1 0 482.489 2.056 50 0 JEAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)c(OC)c1 ZINC000101389867 569795876 /nfs/dbraw/zinc/79/58/76/569795876.db2.gz QAEXYEADVKXEJS-QZTJIDSGSA-N -1 0 461.837 2.428 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccccc4Br)c=3c2=O)cc1OC ZINC000101390339 569796023 /nfs/dbraw/zinc/79/60/23/569796023.db2.gz FOPWOYLFFIJOHI-ROUUACIJSA-N -1 0 488.298 2.398 50 0 JEAARM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cc(C)cc(C)c3)c2=O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101455899 569797897 /nfs/dbraw/zinc/79/78/97/569797897.db2.gz FHPQEOQJSLSXHY-GOSISDBHSA-N -1 0 462.462 2.275 50 0 JEAARM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2)c(OC)c1OC ZINC000101762660 569803671 /nfs/dbraw/zinc/80/36/71/569803671.db2.gz RSFSVQDCOBHXDK-CQSZACIVSA-N -1 0 472.885 2.349 50 0 JEAARM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1 ZINC000108520957 569859508 /nfs/dbraw/zinc/85/95/08/569859508.db2.gz GDPHYVWXATZNEZ-WMQCIHAUSA-N -1 0 495.642 2.152 50 0 JEAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(O)cc3)[C@@H]2C1=O ZINC000238900522 570047372 /nfs/dbraw/zinc/04/73/72/570047372.db2.gz JDSYLTKCSAURSX-DGJKUZGGSA-N -1 0 486.571 2.480 50 0 JEAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(O)cc3)[C@@H]2C1=O ZINC000245235669 570056962 /nfs/dbraw/zinc/05/69/62/570056962.db2.gz NAGBRRLNSAIHDO-OQONABCUSA-N -1 0 472.544 2.088 50 0 JEAARM Cc1cccc(C)c1-n1nnnc1[C@H](c1ccccc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O ZINC000245309764 570063057 /nfs/dbraw/zinc/06/30/57/570063057.db2.gz GDNWOYJJJWTRJJ-JROVMMMHSA-N -1 0 457.490 2.235 50 0 JEAARM CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3[C@H]21 ZINC000245311331 570063397 /nfs/dbraw/zinc/06/33/97/570063397.db2.gz NOPICRHNQQHTLG-MPGHIAIKSA-N -1 0 466.471 2.261 50 0 JEAARM COc1ccc([C@H](CC(=O)N[C@H]2CCSC2=O)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263586706 570171941 /nfs/dbraw/zinc/17/19/41/570171941.db2.gz XBVBCMICOWQVPL-KBPBESRZSA-N -1 0 463.508 2.350 50 0 biogenic JEAARM COc1ccc([C@@H](CC(=O)NCCn2ccnc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263586800 570172023 /nfs/dbraw/zinc/17/20/23/570172023.db2.gz YCKASZKFBLLSJF-MRXNPFEDSA-N -1 0 457.483 2.215 50 0 biogenic JEAARM Cc1c(C)[n+]([O-])c([C@@H](c2cccc(O)c2)c2c([O-])n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 ZINC000263587098 570172157 /nfs/dbraw/zinc/17/21/57/570172157.db2.gz CARDYERFCSLQHH-FQEVSTJZSA-N -1 0 462.506 2.291 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccco4)CC3)cc21 ZINC000001084150 194020822 /nfs/dbraw/zinc/02/08/22/194020822.db2.gz BRKOJIPIZGWEPU-UHFFFAOYSA-N -1 0 472.498 2.289 50 0 JEAARM COC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)cc1 ZINC000001774963 194137872 /nfs/dbraw/zinc/13/78/72/194137872.db2.gz MXZFNKHBKUCEBV-UHFFFAOYSA-N -1 0 472.479 2.334 50 0 JEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000002185437 194157886 /nfs/dbraw/zinc/15/78/86/194157886.db2.gz ABZIABJDEAKCRJ-QUYTYNJFSA-N -1 0 478.526 2.262 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)nc(OC)n1 ZINC000002363038 194160185 /nfs/dbraw/zinc/16/01/85/194160185.db2.gz WEHUEBWBNXZNGU-UHFFFAOYSA-N -1 0 479.565 2.483 50 0 JEAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2cccs2)cc1 ZINC000003094461 194225055 /nfs/dbraw/zinc/22/50/55/194225055.db2.gz RKQZPDSJRWGSFR-UHFFFAOYSA-N -1 0 463.566 2.403 50 0 JEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003312563 194277384 /nfs/dbraw/zinc/27/73/84/194277384.db2.gz VGIDRYMGPXPSQL-UHFFFAOYSA-N -1 0 487.563 2.314 50 0 JEAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(OC)c(OC)c4)c=3c2=O)cc1 ZINC000009835976 194987126 /nfs/dbraw/zinc/98/71/26/194987126.db2.gz ATSXTFPLKVKEBO-WOJBJXKFSA-N -1 0 453.455 2.034 50 0 JEAARM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000009908235 195019452 /nfs/dbraw/zinc/01/94/52/195019452.db2.gz RGYMTDXAGJIAAB-OVCLIPMQSA-N -1 0 489.868 2.352 50 0 JEAARM COc1ccc(C(=O)Nn2cnnc2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000012742102 195101383 /nfs/dbraw/zinc/10/13/83/195101383.db2.gz SFZJGCCYMRKDBA-UHFFFAOYSA-N -1 0 452.290 2.234 50 0 JEAARM O=S(=O)([N-]c1ccc(-c2nnnn2C2CC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012775093 195120084 /nfs/dbraw/zinc/12/00/84/195120084.db2.gz PGRKNVTXPHKNJY-UHFFFAOYSA-N -1 0 474.568 2.260 50 0 JEAARM CCOc1ccc(OCC[N-]S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1 ZINC000012818203 195148007 /nfs/dbraw/zinc/14/80/07/195148007.db2.gz RLWXARMTASVTQY-UHFFFAOYSA-N -1 0 457.526 2.386 50 0 JEAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O ZINC000012888352 195171600 /nfs/dbraw/zinc/17/16/00/195171600.db2.gz USFKNIMTAXUHHL-SFTDATJTSA-N -1 0 460.490 2.059 50 0 biogenic JEAARM CCOc1ccc(CC[N-]S(=O)(=O)c2c(C)nc3sc(CC)nn3c2=O)cc1OCC ZINC000020852138 195231496 /nfs/dbraw/zinc/23/14/96/195231496.db2.gz YUTTZJDAXVRKSF-UHFFFAOYSA-N -1 0 466.585 2.340 50 0 JEAARM O=C(CC[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)NCCN1CCN(c2ccccc2)CC1 ZINC000058084144 195364560 /nfs/dbraw/zinc/36/45/60/195364560.db2.gz CLRREDTWEIHJCR-OAQYLSRUSA-N -1 0 476.606 2.073 50 0 JEAARM CC(C)C(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260672 519525729 /nfs/dbraw/zinc/52/57/29/519525729.db2.gz HRIRKTUIHLIMQL-UHFFFAOYSA-N -1 0 453.543 2.272 50 0 JEAARM COC(=O)c1cc(OC)c(OC)c(OC)c1[N-]S(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2 ZINC000012417109 521898508 /nfs/dbraw/zinc/89/85/08/521898508.db2.gz YBFVALLUESYYKT-SNVBAGLBSA-N -1 0 466.468 2.019 50 0 JEAARM COc1ccc(Cn2nnc3c2nc(C(=O)NCCc2ccc(F)cc2)[n-]c3=O)cc1OC ZINC000012467645 524266018 /nfs/dbraw/zinc/26/60/18/524266018.db2.gz DZLCYVRQDFDQDK-UHFFFAOYSA-N -1 0 452.446 2.104 50 0 JEAARM Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1C ZINC000033259997 524324144 /nfs/dbraw/zinc/32/41/44/524324144.db2.gz TZHABAHEMRJEPH-UHFFFAOYSA-N -1 0 488.610 2.321 50 0 JEAARM COc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)c(OC)c3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000033403101 524392196 /nfs/dbraw/zinc/39/21/96/524392196.db2.gz UOIMZSOAPOTYFG-GDWUOILNSA-N -1 0 482.489 2.056 50 0 JEAARM COc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)cs2)cc1 ZINC000065097491 524686124 /nfs/dbraw/zinc/68/61/24/524686124.db2.gz HFZRMCLTNWBIOY-UHFFFAOYSA-N -1 0 450.498 2.080 50 0 JEAARM COc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c(OC)c1 ZINC000012324108 524693240 /nfs/dbraw/zinc/69/32/40/524693240.db2.gz YHBCCXXSZDPLSS-UHFFFAOYSA-N -1 0 454.526 2.207 50 0 JEAARM COc1ccc(S(=O)(=O)Nc2cc3ccccc3cc2C(=O)[O-])cc1[C@]1(C)NC(=O)NC1=O ZINC000048301902 525080570 /nfs/dbraw/zinc/08/05/70/525080570.db2.gz QJCLTTHWEFNTQZ-QFIPXVFZSA-N -1 0 469.475 2.402 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCOCC4)s3)n(C)c2C)no1 ZINC000021708003 525288835 /nfs/dbraw/zinc/28/88/35/525288835.db2.gz REZIKWZGCHRTIE-UHFFFAOYSA-N -1 0 465.557 2.335 50 0 JEAARM Cc1coc2c1cc1c(C)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc1c2C ZINC000008876188 526292082 /nfs/dbraw/zinc/29/20/82/526292082.db2.gz BFFIPTIWWCNIIO-KRWDZBQOSA-N -1 0 457.483 2.415 50 0 biogenic JEAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCCC3)CC2)ccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000033259865 526349022 /nfs/dbraw/zinc/34/90/22/526349022.db2.gz CRFOJVIXBRZLRK-UHFFFAOYSA-N -1 0 490.557 2.069 50 0 JEAARM O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2nc([N-]S(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000013730973 527062827 /nfs/dbraw/zinc/06/28/27/527062827.db2.gz PEBIRPHQIFZMJA-ZDUSSCGKSA-N -1 0 469.541 2.153 50 0 JEAARM Cc1nn(-c2ccccc2)cc1C(c1c(N)nc(=S)[nH]c1[O-])c1c(N)[nH]c(=S)[nH]c1=O ZINC000013545744 527559077 /nfs/dbraw/zinc/55/90/77/527559077.db2.gz VWEXMKMUCPAKHD-UHFFFAOYSA-N -1 0 454.541 2.017 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4cc(OC)ccc4OC)CC3)nc21 ZINC000002192242 554087468 /nfs/dbraw/zinc/08/74/68/554087468.db2.gz TYBGRLDKZJKQMJ-UHFFFAOYSA-N -1 0 498.565 2.046 50 0 JEAARM CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C(F)(F)F ZINC000002254844 554118081 /nfs/dbraw/zinc/11/80/81/554118081.db2.gz LPKLGOCTNJJASZ-OAHLLOKOSA-N -1 0 466.463 2.314 50 0 JEAARM COc1cc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc(OC)c1OC ZINC000002618026 554242540 /nfs/dbraw/zinc/24/25/40/554242540.db2.gz AFSQWQQBDBSTKS-UHFFFAOYSA-N -1 0 458.496 2.484 50 0 JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3)[n-]c2=O)cc1OC ZINC000002712596 554298094 /nfs/dbraw/zinc/29/80/94/554298094.db2.gz CFZJKKTWOYOFCE-UHFFFAOYSA-N -1 0 455.496 2.352 50 0 JEAARM CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)n1 ZINC000002739384 554320775 /nfs/dbraw/zinc/32/07/75/554320775.db2.gz QYXSADISVBLAFK-UHFFFAOYSA-N -1 0 474.568 2.352 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc(F)cc4)[C@H]3SC2)s1 ZINC000002803249 554354655 /nfs/dbraw/zinc/35/46/55/554354655.db2.gz FYUYXOOXBHSMOD-MLGOLLRUSA-N -1 0 466.541 2.130 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccccc4C)[C@@H]3SC2)s1 ZINC000002805590 554356493 /nfs/dbraw/zinc/35/64/93/554356493.db2.gz WMJNLXQKEXPOMY-GUYCJALGSA-N -1 0 462.578 2.299 50 0 JEAARM COCCn1c(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2[n-]c1=S ZINC000002971289 554414075 /nfs/dbraw/zinc/41/40/75/554414075.db2.gz VCHMAMZSISRLMP-UHFFFAOYSA-N -1 0 482.562 2.392 50 0 JEAARM CC(=O)NCCNC(=O)c1ccc(Cn2c(=O)c3cc(Br)ccc3[n-]c2=S)cc1 ZINC000002973631 554414394 /nfs/dbraw/zinc/41/43/94/554414394.db2.gz CZJNWKUDTMQKET-UHFFFAOYSA-N -1 0 475.368 2.362 50 0 JEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(C(=O)NCCCN3CCOCC3)cc1)c2=O ZINC000002973506 554414417 /nfs/dbraw/zinc/41/44/17/554414417.db2.gz YPEVKVPHYPESTI-UHFFFAOYSA-N -1 0 496.589 2.346 50 0 JEAARM CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=O)c4cc5c(cc4[n-]c3=S)OCO5)cc2)CC1 ZINC000003959533 554471881 /nfs/dbraw/zinc/47/18/81/554471881.db2.gz SQDOKPGHKYQJDD-UHFFFAOYSA-N -1 0 496.545 2.377 50 0 JEAARM CCOC(=O)N1CCN(C(=O)COC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2[O-])CC1 ZINC000008824686 554711894 /nfs/dbraw/zinc/71/18/94/554711894.db2.gz DKVNHLFZPODMJY-UHFFFAOYSA-N -1 0 470.404 2.054 50 0 JEAARM CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008917929 554813601 /nfs/dbraw/zinc/81/36/01/554813601.db2.gz WLQLXQKUGKWCGC-PVAVHDDUSA-N -1 0 473.636 2.487 50 0 biogenic JEAARM CSC[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008918114 554814218 /nfs/dbraw/zinc/81/42/18/554814218.db2.gz RFBBHVXDVLMVOM-OALUTQOASA-N -1 0 493.626 2.293 50 0 biogenic JEAARM Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)n2)cc1 ZINC000008973606 554844593 /nfs/dbraw/zinc/84/45/93/554844593.db2.gz CKRUETKQPXZJBR-UHFFFAOYSA-N -1 0 462.491 2.384 50 0 JEAARM Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)n2)c1 ZINC000008973615 554844956 /nfs/dbraw/zinc/84/49/56/554844956.db2.gz UXXPPRCSIDLTRF-UHFFFAOYSA-N -1 0 462.491 2.384 50 0 JEAARM Cn1c2cc(Cl)c(S(=O)(=O)[N-]c3cccc(S(=O)(=O)N4CCCC4)c3)cc2oc1=O ZINC000008995515 554856070 /nfs/dbraw/zinc/85/60/70/554856070.db2.gz WTHXURPVNOCEJU-UHFFFAOYSA-N -1 0 471.944 2.370 50 0 JEAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)n1 ZINC000009184867 554957025 /nfs/dbraw/zinc/95/70/25/554957025.db2.gz NKEFINRRGMMCIC-UHFFFAOYSA-N -1 0 462.491 2.384 50 0 JEAARM O=c1[nH]c(=S)[nH]c([O-])c1[C@H](O)c1cc(Br)ccc1OCc1ccccc1F ZINC000009296649 555073401 /nfs/dbraw/zinc/07/34/01/555073401.db2.gz YVLYKFGQAZKHNA-OAHLLOKOSA-N -1 0 453.289 2.348 50 0 JEAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000009329998 555100548 /nfs/dbraw/zinc/10/05/48/555100548.db2.gz FYNGRNBKCHMREL-VXKWHMMOSA-N -1 0 457.486 2.286 50 0 biogenic JEAARM O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000009367417 555129449 /nfs/dbraw/zinc/12/94/49/555129449.db2.gz LWFSYGCFXPRRFM-UHFFFAOYSA-N -1 0 499.574 2.439 50 0 JEAARM Cc1ccc([C@H](CC(=O)[O-])NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000013181093 555369103 /nfs/dbraw/zinc/36/91/03/555369103.db2.gz PWTYOJYQJCYAPG-FQEVSTJZSA-N -1 0 488.562 2.499 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)[C@H](C)NC(N)=O)ccc1N1CCCC1 ZINC000009662894 555370084 /nfs/dbraw/zinc/37/00/84/555370084.db2.gz QJPQVJOMCSZBIP-AWEZNQCLSA-N -1 0 461.544 2.092 50 0 JEAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccc2c(c1)OCO2 ZINC000009674808 555400185 /nfs/dbraw/zinc/40/01/85/555400185.db2.gz BVEAYDUQUSQYBE-SJORKVTESA-N -1 0 472.255 2.110 50 0 JEAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(OC)cc4OC)c=3c2=O)cc1 ZINC000009835980 555541023 /nfs/dbraw/zinc/54/10/23/555541023.db2.gz ZPHJVUHJYOLVTQ-VQTJNVASSA-N -1 0 453.455 2.034 50 0 JEAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)c1 ZINC000013727119 555601227 /nfs/dbraw/zinc/60/12/27/555601227.db2.gz VEBWKMOIRXMMAH-UHFFFAOYSA-N -1 0 484.552 2.216 50 0 JEAARM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1C ZINC000013731437 555603662 /nfs/dbraw/zinc/60/36/62/555603662.db2.gz SBNUMHQZYQILOE-UHFFFAOYSA-N -1 0 466.537 2.285 50 0 JEAARM O=C(CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2)CC1)NC1CC1 ZINC000010055138 555607708 /nfs/dbraw/zinc/60/77/08/555607708.db2.gz QRXNGUITAUAYCT-UHFFFAOYSA-N -1 0 483.015 2.239 50 0 JEAARM COc1ccc(OC)c([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011858147 555837423 /nfs/dbraw/zinc/83/74/23/555837423.db2.gz WRSGHGRHZRRIIJ-UHFFFAOYSA-N -1 0 454.526 2.188 50 0 JEAARM COc1ccc(C2=Nc3ccc(S(=O)(=O)N4CCCCC4)cc3S(=O)(=O)[N-]2)cc1OC ZINC000015682397 555952153 /nfs/dbraw/zinc/95/21/53/555952153.db2.gz CJNKNRSXIYASDF-UHFFFAOYSA-N -1 0 465.553 2.249 50 0 JEAARM O=C(CN1CCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[n-]2)CC1)N1CCOCC1 ZINC000022918960 555972752 /nfs/dbraw/zinc/97/27/52/555972752.db2.gz BWBAFMGXBIWCGP-UHFFFAOYSA-N -1 0 488.013 2.281 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)no1 ZINC000023458480 556070811 /nfs/dbraw/zinc/07/08/11/556070811.db2.gz MLHGEMIIUCBDSB-UHFFFAOYSA-N -1 0 450.517 2.477 50 0 JEAARM Cc1c2ccc(OCC(=O)NCC(=O)N[C@@H](C(=O)[O-])C(C)C)cc2oc(=O)c1Cc1ccccc1 ZINC000015956202 556088383 /nfs/dbraw/zinc/08/83/83/556088383.db2.gz LHHPERHKQLMHSR-XMMPIXPASA-N -1 0 480.517 2.413 50 0 JEAARM 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ZINC000002805607 194165740 /nfs/dbraw/zinc/16/57/40/194165740.db2.gz JNUCJGIZYXZFRX-BLLLJJGKSA-N -1 0 484.531 2.269 50 0 JEAARM CCOC(=O)[C@@](NC(=O)CC)(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C(F)(F)F ZINC000003957239 194367157 /nfs/dbraw/zinc/36/71/57/194367157.db2.gz XYGOTTPSAUZKGN-KRWDZBQOSA-N -1 0 475.449 2.037 50 0 JEAARM CN(C)c1cccc2c1cccc2S(=O)(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000004517204 194391212 /nfs/dbraw/zinc/39/12/12/194391212.db2.gz IXTSSRFZPQPHIE-OAQYLSRUSA-N -1 0 494.573 2.478 50 0 JEAARM COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCC(N)=O ZINC000009891862 195015367 /nfs/dbraw/zinc/01/53/67/195015367.db2.gz QWJOXLSWWXTTGQ-UHFFFAOYSA-N -1 0 494.342 2.469 50 0 JEAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009885221 195014432 /nfs/dbraw/zinc/01/44/32/195014432.db2.gz KNOQQCYXGQYCHS-NRFANRHFSA-N -1 0 455.536 2.381 50 0 JEAARM CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012861702 195159584 /nfs/dbraw/zinc/15/95/84/195159584.db2.gz WLQLXQKUGKWCGC-XIRDDKMYSA-N -1 0 473.636 2.487 50 0 biogenic JEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](C)N1C(=O)N2CCc3c4cc(OC)ccc4[nH]c3[C@@]2(C)C1=O)C(=O)[O-] ZINC000012873640 195164561 /nfs/dbraw/zinc/16/45/61/195164561.db2.gz DABMKTQTCGRKMS-ULDXIKDYSA-N -1 0 470.526 2.216 50 0 biogenic JEAARM COc1ccc2c(C)c(CC(=O)NCCC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c(=O)oc2c1C ZINC000012882157 195169243 /nfs/dbraw/zinc/16/92/43/195169243.db2.gz SKVKIAVEHNRVCJ-FQEVSTJZSA-N -1 0 480.517 2.279 50 0 biogenic JEAARM COc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2c1 ZINC000020745908 195215162 /nfs/dbraw/zinc/21/51/62/195215162.db2.gz QHLVINDVXWDUQX-FCHUYYIVSA-N -1 0 451.479 2.286 50 0 JEAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259886 518729516 /nfs/dbraw/zinc/72/95/16/518729516.db2.gz VFXIHFYSDPHRIQ-UHFFFAOYSA-N -1 0 474.583 2.222 50 0 JEAARM CC(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000033253256 519707242 /nfs/dbraw/zinc/70/72/42/519707242.db2.gz GVTDXXMHVKZZPL-UHFFFAOYSA-N -1 0 496.536 2.110 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)c(C(=O)[O-])c2)CC1 ZINC000033259973 519876928 /nfs/dbraw/zinc/87/69/28/519876928.db2.gz YRUZKWJZOXBMRY-UHFFFAOYSA-N -1 0 488.610 2.451 50 0 JEAARM CC1(C)CCc2c(cc(OCC(=O)NCC(=O)NCC(=O)[O-])c3c(-c4ccccc4)cc(=O)oc23)O1 ZINC000008877356 520413984 /nfs/dbraw/zinc/41/39/84/520413984.db2.gz WNZNOQQTAVJZPZ-UHFFFAOYSA-N -1 0 494.500 2.259 50 0 biogenic JEAARM CCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253164 520617640 /nfs/dbraw/zinc/61/76/40/520617640.db2.gz ZKWZURJBDUXXFH-UHFFFAOYSA-N -1 0 492.573 2.363 50 0 JEAARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 ZINC000002653556 520642055 /nfs/dbraw/zinc/64/20/55/520642055.db2.gz CJWOKJNIYATRED-CQSZACIVSA-N -1 0 472.523 2.098 50 0 JEAARM CCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000033253299 521684721 /nfs/dbraw/zinc/68/47/21/521684721.db2.gz NBVVYLFDNLCMLS-UHFFFAOYSA-N -1 0 464.519 2.046 50 0 JEAARM COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[n-]2)c1 ZINC000002636086 521979843 /nfs/dbraw/zinc/97/98/43/521979843.db2.gz MSXLWUZXXOAGLF-UHFFFAOYSA-N -1 0 469.479 2.130 50 0 JEAARM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)[O-])C(C)C)CC1 ZINC000004302288 521982380 /nfs/dbraw/zinc/98/23/80/521982380.db2.gz GDPHYVWXATZNEZ-YYWHXJBOSA-N -1 0 495.642 2.152 50 0 JEAARM COCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCCC4)ccc3n2)CC1 ZINC000033260904 523324754 /nfs/dbraw/zinc/32/47/54/523324754.db2.gz RNSYGRAUVQHGBG-UHFFFAOYSA-N -1 0 497.596 2.336 50 0 JEAARM COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000006076480 523398630 /nfs/dbraw/zinc/39/86/30/523398630.db2.gz GNQFEYKTNOFUCF-QPJJXVBHSA-N -1 0 460.508 2.028 50 0 JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCCCCC3)[n-]c2=O)cc1OC ZINC000008631837 523740723 /nfs/dbraw/zinc/74/07/23/523740723.db2.gz OWVPHIGSJUAVCH-UHFFFAOYSA-N -1 0 461.544 2.116 50 0 JEAARM CN(C)C(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)COc4ccccc4)ccc3n2)CC1 ZINC000033260872 523986945 /nfs/dbraw/zinc/98/69/45/523986945.db2.gz LIJPYMSIURIOHG-UHFFFAOYSA-N -1 0 491.548 2.161 50 0 JEAARM Cc1cccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c1 ZINC000033253157 524808058 /nfs/dbraw/zinc/80/80/58/524808058.db2.gz WSMPAMZEZBMFBT-UHFFFAOYSA-N -1 0 474.583 2.141 50 0 JEAARM COc1ccc2[nH]c3c([n-]c(=S)n(CCCCC(=O)N4CCC(C(N)=O)CC4)c3=O)c2c1 ZINC000008666575 525481949 /nfs/dbraw/zinc/48/19/49/525481949.db2.gz IRMGXERIECXIQG-UHFFFAOYSA-N -1 0 457.556 2.443 50 0 JEAARM Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)C)CC2)cc1C ZINC000033253251 525593404 /nfs/dbraw/zinc/59/34/04/525593404.db2.gz VAAPALNWIFNHPE-UHFFFAOYSA-N -1 0 488.610 2.449 50 0 JEAARM Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)CC2)cc1 ZINC000033253283 525593786 /nfs/dbraw/zinc/59/37/86/525593786.db2.gz GZLCWRNTZGLWPO-UHFFFAOYSA-N -1 0 486.594 2.238 50 0 JEAARM Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253147 525605650 /nfs/dbraw/zinc/60/56/50/525605650.db2.gz YQPAEDPRFGIEJW-UHFFFAOYSA-N -1 0 474.583 2.141 50 0 JEAARM O=C(C[N-]S(=O)(=O)c1c(F)cc(F)cc1Br)OCCn1c(=O)oc2ccccc21 ZINC000040072524 526883855 /nfs/dbraw/zinc/88/38/55/526883855.db2.gz QIYZUYQRPYFNNN-UHFFFAOYSA-N -1 0 491.266 2.157 50 0 JEAARM O=C([O-])Cn1nnc(-c2nnc(N3CCC(Oc4cc(F)ccc4Br)CC3)s2)n1 ZINC000043195877 527642732 /nfs/dbraw/zinc/64/27/32/527642732.db2.gz SVTBUTPWEOUGGT-UHFFFAOYSA-N -1 0 484.311 2.226 50 0 JEAARM CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc(Cl)c(OC)cc2oc1=O)C(=O)[O-] ZINC000002118720 554054402 /nfs/dbraw/zinc/05/44/02/554054402.db2.gz QVDPMQVYJQGFDF-DGIBIBHMSA-N -1 0 452.891 2.038 50 0 biogenic JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc4c(c3)OCO4)[n-]c2=O)cc1OC ZINC000002712620 554298006 /nfs/dbraw/zinc/29/80/06/554298006.db2.gz HZLBWVALQXCTOD-UHFFFAOYSA-N -1 0 499.505 2.081 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccccc4F)[C@@H]3SC2)s1 ZINC000002805413 554355828 /nfs/dbraw/zinc/35/58/28/554355828.db2.gz CDPVWFOXYGMKPE-WBMJQRKESA-N -1 0 466.541 2.130 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccccc4C)[C@H]3SC2)s1 ZINC000002805588 554356059 /nfs/dbraw/zinc/35/60/59/554356059.db2.gz WMJNLXQKEXPOMY-SUMWQHHRSA-N -1 0 462.578 2.299 50 0 JEAARM O=C(NCCCN1CCOCC1)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000003051991 554424775 /nfs/dbraw/zinc/42/47/75/554424775.db2.gz MJBQTWTVSPYGIY-UHFFFAOYSA-N -1 0 482.562 2.288 50 0 JEAARM COC(=O)c1[n-]n(C(=O)c2ccc(Br)cc2)c2c(O)n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000008416460 554578991 /nfs/dbraw/zinc/57/89/91/554578991.db2.gz UWMHHRYPTTZBBU-DOTOQJQBSA-N -1 0 470.279 2.301 50 0 JEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000008783511 554680226 /nfs/dbraw/zinc/68/02/26/554680226.db2.gz NDIDNJPIVDWYBS-AWEZNQCLSA-N -1 0 455.471 2.408 50 0 JEAARM Cn1c2ccccc2c(=O)n([C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)[O-])c2ccc(O)cc2)c1=O ZINC000008790952 554684267 /nfs/dbraw/zinc/68/42/67/554684267.db2.gz WQUZFTGPCXYBEJ-FCHUYYIVSA-N -1 0 473.485 2.132 50 0 biogenic JEAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O ZINC000008791789 554685137 /nfs/dbraw/zinc/68/51/37/554685137.db2.gz USFKNIMTAXUHHL-RTWAWAEBSA-N -1 0 460.490 2.059 50 0 biogenic JEAARM Cc1nn2c(nc([O-])c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(C)nn4c3=O)c2=O)s1 ZINC000008816656 554698731 /nfs/dbraw/zinc/69/87/31/554698731.db2.gz FPGFZARGFSUVHB-UHFFFAOYSA-N -1 0 488.938 2.477 50 0 JEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000008876585 554771834 /nfs/dbraw/zinc/77/18/34/554771834.db2.gz FQTVPJKLLODOEF-YWMUFLPLSA-N -1 0 452.511 2.382 50 0 biogenic JEAARM CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000008876570 554771851 /nfs/dbraw/zinc/77/18/51/554771851.db2.gz HYEQZHORGPLPHC-KLHJMIIUSA-N -1 0 452.511 2.382 50 0 biogenic JEAARM COc1cc(C2=NO[C@@](CC(=O)[O-])(C(=O)Nc3cccc(Cl)c3C)C2)ccc1OCC(N)=O ZINC000009130284 554929667 /nfs/dbraw/zinc/92/96/67/554929667.db2.gz DYAPVDDOPDEUSK-QFIPXVFZSA-N -1 0 475.885 2.498 50 0 JEAARM CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@H](C)C(=O)[O-] ZINC000009144690 554936298 /nfs/dbraw/zinc/93/62/98/554936298.db2.gz JPPMVSNCFXDOJX-VFGACAIPSA-N -1 0 471.506 2.405 50 0 JEAARM CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000009372915 555134199 /nfs/dbraw/zinc/13/41/99/555134199.db2.gz DIZNURJKWYQZOA-UHFFFAOYSA-N -1 0 492.608 2.337 50 0 JEAARM CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000009403846 555162276 /nfs/dbraw/zinc/16/22/76/555162276.db2.gz DZJIJLICUWIRMF-UHFFFAOYSA-N -1 0 456.542 2.298 50 0 JEAARM COc1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCOCC1 ZINC000009442775 555215476 /nfs/dbraw/zinc/21/54/76/555215476.db2.gz FAPUXSWSSKPDDH-UHFFFAOYSA-N -1 0 452.963 2.232 50 0 JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCc4ccccc43)[n-]c2=O)cc1 ZINC000009518110 555312222 /nfs/dbraw/zinc/31/22/22/555312222.db2.gz LVWSYGODTFQZMV-UHFFFAOYSA-N -1 0 451.508 2.294 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 ZINC000009540584 555333707 /nfs/dbraw/zinc/33/37/07/555333707.db2.gz DMOYSEUGGAKUBN-UHFFFAOYSA-N -1 0 461.521 2.396 50 0 JEAARM COC(=O)c1ccccc1S(=O)(=O)[N-]c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 ZINC000009635340 555342546 /nfs/dbraw/zinc/34/25/46/555342546.db2.gz LIHGFONQWSWCAA-UHFFFAOYSA-N -1 0 468.553 2.457 50 0 JEAARM Cn1c2cc([N-]S(=O)(=O)c3ccccc3Br)c(N3CCOCC3)cc2n(C)c1=O ZINC000013361266 555386659 /nfs/dbraw/zinc/38/66/59/555386659.db2.gz WKNYWQHUSKUQQE-UHFFFAOYSA-N -1 0 481.372 2.277 50 0 JEAARM COc1ccccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000009674687 555399876 /nfs/dbraw/zinc/39/98/76/555399876.db2.gz HKHUVYDWGFKKAM-IRXDYDNUSA-N -1 0 458.272 2.390 50 0 JEAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1Cl ZINC000009674914 555400232 /nfs/dbraw/zinc/40/02/32/555400232.db2.gz BWTZQRSECXVRDF-MSOLQXFVSA-N -1 0 461.837 2.428 50 0 JEAARM COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c(O)n(-c3ccccc3OC)c(=O)c1-2 ZINC000009590597 555403309 /nfs/dbraw/zinc/40/33/09/555403309.db2.gz NGORBYCFSHFAQJ-DOTOQJQBSA-N -1 0 458.268 2.365 50 0 JEAARM CCN(CC)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000013568861 555507549 /nfs/dbraw/zinc/50/75/49/555507549.db2.gz SBPFOOMUPPTDJC-UHFFFAOYSA-N -1 0 475.567 2.450 50 0 JEAARM CC[C@@H](NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000013591162 555525453 /nfs/dbraw/zinc/52/54/53/555525453.db2.gz KHSHYEPJZDEVFB-LJQANCHMSA-N -1 0 458.511 2.261 50 0 JEAARM COc1ccccc1CNC(=O)CC[C@@H]1N=C2c3cc(OC)c(OC)cc3[N-]C(=S)N2C1=O ZINC000020234074 555725567 /nfs/dbraw/zinc/72/55/67/555725567.db2.gz WELASRDEHYKHEA-HNNXBMFYSA-N -1 0 468.535 2.477 50 0 JEAARM CCCCOc1ccc(C2=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3S(=O)(=O)[N-]2)cc1 ZINC000015682410 555952205 /nfs/dbraw/zinc/95/22/05/555952205.db2.gz YVHUTARPETYUFL-UHFFFAOYSA-N -1 0 479.580 2.257 50 0 JEAARM CSc1nc(NC(=O)[N-]S(=O)(=O)Oc2ccc(Cl)cc2Cl)nc(N2CCOCC2)n1 ZINC000012368135 555960382 /nfs/dbraw/zinc/96/03/82/555960382.db2.gz ODOCCJVUHUYFBM-UHFFFAOYSA-N -1 0 495.370 2.182 50 0 JEAARM CCC(=O)N1N=C(c2c([O-])n(C)c(=S)n(C)c2=O)C[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000015834876 556019987 /nfs/dbraw/zinc/01/99/87/556019987.db2.gz YSZRBAINEZRFFA-CYBMUJFWSA-N -1 0 462.528 2.272 50 0 JEAARM CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c([N-]S(=O)(=O)c2ccc(C(N)=O)cc2)c1 ZINC000012557020 556043758 /nfs/dbraw/zinc/04/37/58/556043758.db2.gz XBRCKYSNOGERIU-UHFFFAOYSA-N -1 0 469.585 2.404 50 0 JEAARM CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C)C(=O)[O-])CC1 ZINC000015958421 556089840 /nfs/dbraw/zinc/08/98/40/556089840.db2.gz AAMBWUDHMWGQJO-PRLABOORSA-N -1 0 459.609 2.145 50 0 JEAARM CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)[O-] ZINC000015959805 556091964 /nfs/dbraw/zinc/09/19/64/556091964.db2.gz XIVFAQOUGWNBFA-MCMMXHMISA-N -1 0 488.537 2.316 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(S(N)(=O)=O)c2)c1 ZINC000013073240 556272666 /nfs/dbraw/zinc/27/26/66/556272666.db2.gz PMLOAIDFAZJRJS-UHFFFAOYSA-N -1 0 491.547 2.404 50 0 JEAARM CC(C)Oc1ccccc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000031772979 556403489 /nfs/dbraw/zinc/40/34/89/556403489.db2.gz HDKZFOCTSXMVJN-QGZVFWFLSA-N -1 0 473.594 2.235 50 0 JEAARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc([C@@]2(C)NC(=O)NC2=O)cc1 ZINC000032818932 556503543 /nfs/dbraw/zinc/50/35/43/556503543.db2.gz OOSVZTOZTHRNAN-QGZVFWFLSA-N -1 0 454.302 2.313 50 0 JEAARM CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000032961834 556579123 /nfs/dbraw/zinc/57/91/23/556579123.db2.gz ATYPDYHLYGJPOI-UHFFFAOYSA-N -1 0 463.512 2.473 50 0 JEAARM Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)nc2n1 ZINC000008725663 569600228 /nfs/dbraw/zinc/60/02/28/569600228.db2.gz AOAFGHNKOGZGMQ-AWEZNQCLSA-N -1 0 484.567 2.451 50 0 JEAARM O=C(COc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCS(=O)(=O)C1 ZINC000062625754 569613493 /nfs/dbraw/zinc/61/34/93/569613493.db2.gz DZUCUTUTQRYBRB-GFCCVEGCSA-N -1 0 493.390 2.476 50 0 JEAARM O=C(C[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)NCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000063708013 569615952 /nfs/dbraw/zinc/61/59/52/569615952.db2.gz GRJFYRVNIHVTAT-FQEVSTJZSA-N -1 0 497.024 2.336 50 0 JEAARM COCC(=O)Nc1ccc(N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1C(=O)[O-] ZINC000064589889 569621180 /nfs/dbraw/zinc/62/11/80/569621180.db2.gz RCLRQNUGOGGTDN-UHFFFAOYSA-N -1 0 454.527 2.347 50 0 JEAARM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)sc2C)cc1 ZINC000065097750 569661644 /nfs/dbraw/zinc/66/16/44/569661644.db2.gz IHCHERFCRXFPRQ-UHFFFAOYSA-N -1 0 491.551 2.338 50 0 JEAARM 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CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(CC)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259980 519876934 /nfs/dbraw/zinc/87/69/34/519876934.db2.gz URAITDPKTHTLRU-UHFFFAOYSA-N -1 0 488.610 2.396 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000033253177 519877084 /nfs/dbraw/zinc/87/70/84/519877084.db2.gz JOLPEKPKWOQHBW-UHFFFAOYSA-N -1 0 474.583 2.142 50 0 JEAARM CCCc1nnc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)nc3cc(=O)[n-]n32)s1 ZINC000021537354 521561577 /nfs/dbraw/zinc/56/15/77/521561577.db2.gz XTCFOJUDLNMPMT-UHFFFAOYSA-N -1 0 471.524 2.348 50 0 JEAARM CCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(CC(=O)Nc2ccc(C)cc2)CC1 ZINC000033253258 521684633 /nfs/dbraw/zinc/68/46/33/521684633.db2.gz OAAKVFYHQSAKGS-UHFFFAOYSA-N -1 0 460.556 2.216 50 0 JEAARM COCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033078773 523324834 /nfs/dbraw/zinc/32/48/34/523324834.db2.gz GPAZEPGJWHJURO-UHFFFAOYSA-N -1 0 472.517 2.051 50 0 JEAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(NC(C)=O)c1 ZINC000013729321 524387082 /nfs/dbraw/zinc/38/70/82/524387082.db2.gz GKUHSEOXZBDGDH-UHFFFAOYSA-N -1 0 481.552 2.157 50 0 JEAARM Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(CC(=O)NC(C)C)CC1 ZINC000033253254 525332917 /nfs/dbraw/zinc/33/29/17/525332917.db2.gz MEUWETPIZBIOSR-UHFFFAOYSA-N -1 0 474.583 2.141 50 0 JEAARM Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N4CCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253187 525605456 /nfs/dbraw/zinc/60/54/56/525605456.db2.gz UXAXTODIOFQHOT-UHFFFAOYSA-N -1 0 486.594 2.238 50 0 JEAARM O=C([O-])c1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 ZINC000012508124 526397401 /nfs/dbraw/zinc/39/74/01/526397401.db2.gz OZOFKQPJHZOVTM-UHFFFAOYSA-N -1 0 489.487 2.421 50 0 JEAARM O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)N1CCC(n2nnc3c2c(=O)[nH][n-]c3=O)CC1 ZINC000040155298 527096945 /nfs/dbraw/zinc/09/69/45/527096945.db2.gz UJCTYZHILSMCTI-LJQANCHMSA-N -1 0 487.520 2.357 50 0 JEAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)n1 ZINC000000942405 553877485 /nfs/dbraw/zinc/87/74/85/553877485.db2.gz JSRNFGRCNGJNSM-UHFFFAOYSA-N -1 0 465.491 2.129 50 0 JEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1cccs1 ZINC000002076347 554024567 /nfs/dbraw/zinc/02/45/67/554024567.db2.gz OCQXYZNTOCNFAB-OWMRDYPQSA-N -1 0 484.555 2.323 50 0 JEAARM CC(C)[C@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2-c1ccccc1)C(=O)[O-] ZINC000002123391 554057122 /nfs/dbraw/zinc/05/71/22/554057122.db2.gz ZLBYSHDOWOXWLV-QHCPKHFHSA-N -1 0 452.463 2.180 50 0 biogenic JEAARM COc1ccc(NC(=O)[C@H](CCSC)NC(N)=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000002636242 554256934 /nfs/dbraw/zinc/25/69/34/554256934.db2.gz CGLZKIIDJSGJIW-HNNXBMFYSA-N -1 0 470.548 2.364 50 0 JEAARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 ZINC000002653557 554269433 /nfs/dbraw/zinc/26/94/33/554269433.db2.gz CJWOKJNIYATRED-AWEZNQCLSA-N -1 0 472.523 2.098 50 0 JEAARM Cc1ccc(S(=O)(=O)[N-]c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)cc1 ZINC000002694916 554291823 /nfs/dbraw/zinc/29/18/23/554291823.db2.gz BJEPALPHDMIPQU-UHFFFAOYSA-N -1 0 453.567 2.426 50 0 JEAARM CC(C)(C)c1ccc(-c2nc3s/c(=C4/c5ccccc5N(CC(=O)[O-])C4=O)c(=O)n3n2)cc1 ZINC000002704706 554295222 /nfs/dbraw/zinc/29/52/22/554295222.db2.gz FXCNTIJBXWBTNI-HNENSFHCSA-N -1 0 460.515 2.465 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc(F)cc4F)[C@H]3SC2)s1 ZINC000002803259 554354614 /nfs/dbraw/zinc/35/46/14/554354614.db2.gz GLHUPJWYZGHKFR-MLGOLLRUSA-N -1 0 484.531 2.269 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccccc4F)[C@H]3SC2)s1 ZINC000002805414 554355821 /nfs/dbraw/zinc/35/58/21/554355821.db2.gz CDPVWFOXYGMKPE-MLGOLLRUSA-N -1 0 466.541 2.130 50 0 JEAARM O=C(CNC(=O)c1ccccc1Br)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000008778908 554675733 /nfs/dbraw/zinc/67/57/33/554675733.db2.gz RXJLZRNXGGYIKN-UHFFFAOYSA-N -1 0 490.339 2.408 50 0 JEAARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2)CC1 ZINC000008791440 554684422 /nfs/dbraw/zinc/68/44/22/554684422.db2.gz LROUAROHCHYDKT-LEWJYISDSA-N -1 0 467.591 2.021 50 0 biogenic JEAARM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(C)C)C(=O)[O-] ZINC000008876649 554771885 /nfs/dbraw/zinc/77/18/85/554771885.db2.gz RSVJXHSBPKCIEB-OPOADAIRSA-N -1 0 461.584 2.401 50 0 biogenic JEAARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C ZINC000008884449 554778845 /nfs/dbraw/zinc/77/88/45/554778845.db2.gz QUYVUGUABMKDGJ-KRWDZBQOSA-N -1 0 476.551 2.095 50 0 JEAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1cccc(F)c1 ZINC000009083385 554888520 /nfs/dbraw/zinc/88/85/20/554888520.db2.gz BFELBWMHLNQHCX-KRWDZBQOSA-N -1 0 499.586 2.238 50 0 JEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C1CCN(C(=O)c2ccco2)CC1 ZINC000009095572 554893226 /nfs/dbraw/zinc/89/32/26/554893226.db2.gz NLZATAFXFMDTOW-UHFFFAOYSA-N -1 0 455.496 2.361 50 0 JEAARM CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000009170163 554953423 /nfs/dbraw/zinc/95/34/23/554953423.db2.gz AKNIFCHLBIULSW-QSFXBCCZSA-N -1 0 452.511 2.380 50 0 biogenic JEAARM CN(C)c1ccc([C@H](c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1 ZINC000009183608 554956011 /nfs/dbraw/zinc/95/60/11/554956011.db2.gz GIMOVIFEMDQVRT-OAHLLOKOSA-N -1 0 499.618 2.449 50 0 JEAARM CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)n2)cc1 ZINC000009184870 554956992 /nfs/dbraw/zinc/95/69/92/554956992.db2.gz FXPLQUJRKPUFSG-UHFFFAOYSA-N -1 0 492.517 2.474 50 0 JEAARM CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)C1=O ZINC000009223038 554992926 /nfs/dbraw/zinc/99/29/26/554992926.db2.gz XBJONRIBRSPHPP-HSZRJFAPSA-N -1 0 494.533 2.073 50 0 JEAARM COc1ccc(Cl)cc1NC(=O)[C@@]1(CC(=O)[O-])CC(c2ccccc2OCC(N)=O)=NO1 ZINC000009410168 555175838 /nfs/dbraw/zinc/17/58/38/555175838.db2.gz VCMRKMYIAAUOKB-NRFANRHFSA-N -1 0 461.858 2.189 50 0 JEAARM COc1ccc([N-]S(=O)(=O)c2c(F)cc(F)cc2Br)cc1S(N)(=O)=O ZINC000009491138 555268001 /nfs/dbraw/zinc/26/80/01/555268001.db2.gz NVYDWGLDTQESBS-UHFFFAOYSA-N -1 0 457.274 2.184 50 0 JEAARM CC(=O)Nc1nc(SCC(=O)Nc2nc(C)cs2)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000009518255 555312724 /nfs/dbraw/zinc/31/27/24/555312724.db2.gz FKLYMNNBTZANMF-UHFFFAOYSA-N -1 0 458.525 2.476 50 0 JEAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCC2)cc1C(=O)N1CCOCC1 ZINC000009526113 555320107 /nfs/dbraw/zinc/32/01/07/555320107.db2.gz ATVAMRDMZVPMTQ-UHFFFAOYSA-N -1 0 473.551 2.204 50 0 JEAARM COc1ccc(CCN(C(=O)CCC(=O)[O-])[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000019848438 555509829 /nfs/dbraw/zinc/50/98/29/555509829.db2.gz DOKIGZKMVARUMQ-HXUWFJFHSA-N -1 0 454.479 2.272 50 0 JEAARM O=C1NCCC[C@@H]2c3c(cc(Br)c([O-])c3Br)O[C@]12N1CCOCC1 ZINC000019858015 555519144 /nfs/dbraw/zinc/51/91/44/555519144.db2.gz BGQRLZNCFLCUPZ-ABKXIKBNSA-N -1 0 462.138 2.332 50 0 JEAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1cccs1 ZINC000009831819 555534640 /nfs/dbraw/zinc/53/46/40/555534640.db2.gz UOQOKBUAWQWQDB-OAHLLOKOSA-N -1 0 487.625 2.161 50 0 JEAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)N[C@@H]4CCS(=O)(=O)C4)cc3s2)cc1 ZINC000013692146 555586703 /nfs/dbraw/zinc/58/67/03/555586703.db2.gz FVMRKLHGADMFJY-CYBMUJFWSA-N -1 0 481.577 2.023 50 0 JEAARM COc1cc2c(cc1OC)[C@@H](c1c([O-])nc3n(c1=O)CCS3)c1c(nc3n(c1=O)CCS3)O2 ZINC000013778951 555617734 /nfs/dbraw/zinc/61/77/34/555617734.db2.gz YORRMRCHEJOUJQ-ZDUSSCGKSA-N -1 0 486.531 2.020 50 0 JEAARM C[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N1C(=O)c2ccccc2S1(=O)=O ZINC000010188081 555644461 /nfs/dbraw/zinc/64/44/61/555644461.db2.gz OWIASNNEMSRJRX-GFCCVEGCSA-N -1 0 492.560 2.116 50 0 JEAARM COc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000010532084 555723377 /nfs/dbraw/zinc/72/33/77/555723377.db2.gz GEUNTDURUOLGGC-AWEZNQCLSA-N -1 0 456.480 2.470 50 0 JEAARM O=C(CSc1nc(-c2ccccc2)[n-]c1S(=O)(=O)c1ccccc1)N[C@H]1CCS(=O)(=O)C1 ZINC000011695895 555802598 /nfs/dbraw/zinc/80/25/98/555802598.db2.gz NFAWFQPHUUIAAF-INIZCTEOSA-N -1 0 491.616 2.305 50 0 JEAARM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C ZINC000011906420 555854233 /nfs/dbraw/zinc/85/42/33/555854233.db2.gz YFPIXYSIPVIEOG-UHFFFAOYSA-N -1 0 452.510 2.039 50 0 JEAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1Cl ZINC000011978311 555875821 /nfs/dbraw/zinc/87/58/21/555875821.db2.gz AWHSTUJAZCBFFX-UHFFFAOYSA-N -1 0 460.917 2.225 50 0 JEAARM COc1cc(C2=Nc3ccc(S(=O)(=O)N4CCCCC4)cc3S(=O)(=O)[N-]2)cc(OC)c1OC ZINC000015860963 556033258 /nfs/dbraw/zinc/03/32/58/556033258.db2.gz PGVOIGVCFRRTRK-UHFFFAOYSA-N -1 0 495.579 2.257 50 0 JEAARM Cc1oc2c(cc3c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc3c2C)c1C ZINC000016043040 556122539 /nfs/dbraw/zinc/12/25/39/556122539.db2.gz ZIEDKUBMAUXDOD-QGZVFWFLSA-N -1 0 457.483 2.333 50 0 JEAARM CCc1ccc(NC(=O)[C@H](C)[N-]S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1 ZINC000012976587 556169422 /nfs/dbraw/zinc/16/94/22/556169422.db2.gz LIJPVMZLXBSFGR-LBPRGKRZSA-N -1 0 468.553 2.498 50 0 JEAARM CCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000018106702 556288499 /nfs/dbraw/zinc/28/84/99/556288499.db2.gz CHJDPRLOXXKIBX-JNCYCUAHSA-N -1 0 466.490 2.438 50 0 JEAARM CC(C)CNC(=O)CN1CCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000028620130 556337555 /nfs/dbraw/zinc/33/75/55/556337555.db2.gz PYBKUPAATFXLLZ-UHFFFAOYSA-N -1 0 482.610 2.325 50 0 JEAARM O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[N@@H+]1CCCN(c2ncccn2)CC1 ZINC000031817921 556407819 /nfs/dbraw/zinc/40/78/19/556407819.db2.gz XJDNWAZNOJYWQK-NRFANRHFSA-N -1 0 466.498 2.099 50 0 JEAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc3nc4n(c(=O)c3c2)CCC4)cc1 ZINC000032833798 556506907 /nfs/dbraw/zinc/50/69/07/556506907.db2.gz ALBIWFIQOPTKOU-UHFFFAOYSA-N -1 0 476.580 2.174 50 0 JEAARM CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1)C(F)(F)F ZINC000008681151 562951172 /nfs/dbraw/zinc/95/11/72/562951172.db2.gz IEHOCILDLZERNJ-INIZCTEOSA-N -1 0 464.422 2.154 50 0 JEAARM COCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000064589415 569620985 /nfs/dbraw/zinc/62/09/85/569620985.db2.gz CGPFLRJAVYAHGI-UHFFFAOYSA-N -1 0 474.945 2.175 50 0 JEAARM O=C([O-])COc1ccccc1/C=C1/SC(=S)N(NC(=O)COc2ccc([N+](=O)[O-])cc2)C1=O ZINC000033696624 569630969 /nfs/dbraw/zinc/63/09/69/569630969.db2.gz KWAKCGHPHOIHRD-CXUHLZMHSA-N -1 0 489.487 2.370 50 0 JEAARM COC(=O)Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3cc(Cl)c(OC)cc3OC)ccc21 ZINC000064818665 569635278 /nfs/dbraw/zinc/63/52/78/569635278.db2.gz YGXSBTALZPSAJT-UHFFFAOYSA-N -1 0 456.860 2.239 50 0 JEAARM COCCN1CCN(C(=O)CCc2nnc(-c3ccc(OCC4CCC4)cc3)[n-]c2=O)CC1 ZINC000034764179 569658319 /nfs/dbraw/zinc/65/83/19/569658319.db2.gz ICVVCFVJSSYNGI-UHFFFAOYSA-N -1 0 455.559 2.146 50 0 JEAARM COc1cc(-c2nnc(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[n-]2)cc(OC)c1OC ZINC000034767968 569658736 /nfs/dbraw/zinc/65/87/36/569658736.db2.gz QXHRNOHMUPARGG-UHFFFAOYSA-N -1 0 468.466 2.248 50 0 JEAARM CCOC(=O)C1CCN(C(=O)CCc2nnc(-c3cc(OC)c(OC)c(OC)c3)[n-]c2=O)CC1 ZINC000034767957 569658764 /nfs/dbraw/zinc/65/87/64/569658764.db2.gz GEMAZCKBBHJBAO-UHFFFAOYSA-N -1 0 474.514 2.004 50 0 JEAARM O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)[n-]c1=O)N1CCN(Cc2ccccc2)CC1 ZINC000034768517 569658892 /nfs/dbraw/zinc/65/88/92/569658892.db2.gz YKUGYAMWUZIBHM-UHFFFAOYSA-N -1 0 461.522 2.174 50 0 JEAARM Cc1nccn1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)nc(C)n3)cc2)nn1 ZINC000077197108 569705112 /nfs/dbraw/zinc/70/51/12/569705112.db2.gz KRDOPGMWBSHVSH-UHFFFAOYSA-N -1 0 464.511 2.431 50 0 JEAARM COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)[N-]c1cccc(C)n1 ZINC000085652087 569714072 /nfs/dbraw/zinc/71/40/72/569714072.db2.gz DUSVNDBZMZDDKX-UHFFFAOYSA-N -1 0 467.507 2.439 50 0 JEAARM COC(=O)C[C@H](c1ccc(OCCN2CCCC2=O)cc1)c1c([O-])nc2ccccn2c1=O ZINC000096114530 569733604 /nfs/dbraw/zinc/73/36/04/569733604.db2.gz WQZDFTIUKIIQEO-GOSISDBHSA-N -1 0 451.479 2.096 50 0 biogenic JEAARM O=C(CCC(=O)N1CC(=O)Nc2ccccc21)N1CCc2c(=O)n3[n-]c(-c4ccccc4)cc3nc2C1 ZINC000097111862 569744242 /nfs/dbraw/zinc/74/42/42/569744242.db2.gz DVVAPVNCOMVBAX-UHFFFAOYSA-N -1 0 496.527 2.340 50 0 JEAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(Cc3cccnc3)CC1)cn2CCC(=O)[O-] ZINC000036357676 569771968 /nfs/dbraw/zinc/77/19/68/569771968.db2.gz ULVKUPRYCRTEIN-HSZRJFAPSA-N -1 0 452.511 2.463 50 0 JEAARM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21 ZINC000036359359 569772356 /nfs/dbraw/zinc/77/23/56/569772356.db2.gz BGKPJHLOBYYNNW-HSZRJFAPSA-N -1 0 451.479 2.398 50 0 JEAARM COc1ccc(N2C(=O)[N-]C(=O)C(=C(C)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000101050182 569780531 /nfs/dbraw/zinc/78/05/31/569780531.db2.gz PJZYLNOPUZONTJ-XMHGGMMESA-N -1 0 461.478 2.462 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc5c(c4)OCO5)c=3c2=O)cc1Cl ZINC000101168918 569785784 /nfs/dbraw/zinc/78/57/84/569785784.db2.gz XAXXYCDWYGFSQR-MSOLQXFVSA-N -1 0 457.830 2.009 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(SC)c4)c=3c2=O)cc1OC ZINC000101169861 569785881 /nfs/dbraw/zinc/78/58/81/569785881.db2.gz XXKAQJRAZJJGNE-OALUTQOASA-N -1 0 455.496 2.358 50 0 JEAARM CCOc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1 ZINC000101169954 569785907 /nfs/dbraw/zinc/78/59/07/569785907.db2.gz OSJCHLQUFQZYBX-VQTJNVASSA-N -1 0 453.455 2.034 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(F)cc5)c(=O)c3=4)n2)c(OC)c1 ZINC000101271000 569788666 /nfs/dbraw/zinc/78/86/66/569788666.db2.gz GUXGBPUKLIJWBU-QZTJIDSGSA-N -1 0 452.402 2.386 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(OC)c(OC)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101272298 569788733 /nfs/dbraw/zinc/78/87/33/569788733.db2.gz GTBHAJLXWRNQRQ-WOJBJXKFSA-N -1 0 494.464 2.264 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101272574 569788767 /nfs/dbraw/zinc/78/87/67/569788767.db2.gz OEAMWEWOQHOXKL-ROUUACIJSA-N -1 0 452.402 2.386 50 0 JEAARM CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]3[C@@H]21 ZINC000101413011 569797223 /nfs/dbraw/zinc/79/72/23/569797223.db2.gz SFLPJKJIDMHNMB-VKJFTORMSA-N -1 0 466.471 2.261 50 0 JEAARM COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3[O-])=NN2C(C)=O)cc(OC)c1O ZINC000101455694 569797850 /nfs/dbraw/zinc/79/78/50/569797850.db2.gz MMUXLFOECFXFKT-MRXNPFEDSA-N -1 0 472.498 2.168 50 0 JEAARM COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3[O-])=NN2C(C)=O)cc(OC)c1O ZINC000101455690 569797892 /nfs/dbraw/zinc/79/78/92/569797892.db2.gz MMUXLFOECFXFKT-INIZCTEOSA-N -1 0 472.498 2.168 50 0 JEAARM COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3[O-])=NN2C(C)=O)cc(OC)c1OC ZINC000101455734 569797931 /nfs/dbraw/zinc/79/79/31/569797931.db2.gz NZKYOEIGNTXFBG-SFHVURJKSA-N -1 0 494.504 2.014 50 0 JEAARM COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3[O-])=NN2C(C)=O)c(OC)c1 ZINC000101456430 569798103 /nfs/dbraw/zinc/79/81/03/569798103.db2.gz TZLSGJBZYPVUDD-LJQANCHMSA-N -1 0 464.478 2.005 50 0 JEAARM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3[O-])=NN2C(C)=O)c(OC)c1 ZINC000101456428 569798204 /nfs/dbraw/zinc/79/82/04/569798204.db2.gz TZLSGJBZYPVUDD-IBGZPJMESA-N -1 0 464.478 2.005 50 0 JEAARM CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(=O)CC)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1[O-] ZINC000101764863 569804038 /nfs/dbraw/zinc/80/40/38/569804038.db2.gz PZEIIWPBJXQGKL-HNNXBMFYSA-N -1 0 474.514 2.156 50 0 JEAARM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@H]1c1ccc(OC)c(O)c1 ZINC000101765192 569804084 /nfs/dbraw/zinc/80/40/84/569804084.db2.gz LLTFAHKTJFUSIQ-KRWDZBQOSA-N -1 0 464.478 2.092 50 0 JEAARM Cc1c(F)cccc1[N-]S(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)c(=O)n2C ZINC000040545668 569830275 /nfs/dbraw/zinc/83/02/75/569830275.db2.gz WMWLOWRYWQVMCM-UHFFFAOYSA-N -1 0 456.293 2.248 50 0 JEAARM COC(=O)C[C@H](c1ccc(OCCN2CCCC2=O)cc1)c1c(=O)nc2ccccn2c1[O-] ZINC000205956842 569874528 /nfs/dbraw/zinc/87/45/28/569874528.db2.gz JTYILAUHYYFCFT-GOSISDBHSA-N -1 0 451.479 2.096 50 0 JEAARM Cc1nn(CCC(=O)[O-])c(C)c1[C@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@H]1CCOC(C)(C)C1 ZINC000218302316 569883199 /nfs/dbraw/zinc/88/31/99/569883199.db2.gz FKIRXYXEROSMHH-SCLBCKFNSA-N -1 0 463.560 2.369 50 0 JEAARM Cc1cccc(C)c1-n1nnnc1[C@H](c1ccccc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O ZINC000226915263 570039394 /nfs/dbraw/zinc/03/93/94/570039394.db2.gz GDNWOYJJJWTRJJ-HYLXINJXSA-N -1 0 457.490 2.235 50 0 JEAARM COc1ccc2ccccc2c1[C@@H]1[NH2+][C@H](C(=O)[O-])[C@@H]2C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@@H]12 ZINC000226985381 570039713 /nfs/dbraw/zinc/03/97/13/570039713.db2.gz WNDYHIMFOWVKQF-CGXNFDGLSA-N -1 0 460.442 2.450 50 0 JEAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(O)cc3)[C@@H]2C1=O ZINC000240068103 570052703 /nfs/dbraw/zinc/05/27/03/570052703.db2.gz SIKJFPYAWOXDLM-DFOKHIGZSA-N -1 0 472.544 2.090 50 0 JEAARM 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]1c1ccccc1O ZINC000240333611 570052977 /nfs/dbraw/zinc/05/29/77/570052977.db2.gz FEHJPMWOXRMNKA-DMHVDZERSA-N -1 0 472.544 2.090 50 0 JEAARM O=C([O-])CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccccc3O)[C@@H]2C1=O ZINC000245229416 570055934 /nfs/dbraw/zinc/05/59/34/570055934.db2.gz XHRMWFBTRXUYBH-XGCNUADFSA-N -1 0 486.571 2.480 50 0 JEAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccccc3)[C@@H]2C1=O ZINC000245380839 570067652 /nfs/dbraw/zinc/06/76/52/570067652.db2.gz PCRXCXDOLDOGCK-JHIOTIPFSA-N -1 0 456.545 2.384 50 0 JEAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccccc3)[C@@H]2C1=O ZINC000245380838 570067691 /nfs/dbraw/zinc/06/76/91/570067691.db2.gz PCRXCXDOLDOGCK-DFOKHIGZSA-N -1 0 456.545 2.384 50 0 JEAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccs3)[C@@H]2C1=O ZINC000249697146 570078701 /nfs/dbraw/zinc/07/87/01/570078701.db2.gz ULMQOLXBKPUMKD-LMCOBEPMSA-N -1 0 462.574 2.444 50 0 JEAARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000252669235 570091576 /nfs/dbraw/zinc/09/15/76/570091576.db2.gz GYDVITGTHKSDSO-QFIPXVFZSA-N -1 0 496.516 2.401 50 0 JEAARM CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1cccs1 ZINC000252671743 570092565 /nfs/dbraw/zinc/09/25/65/570092565.db2.gz OCQXYZNTOCNFAB-FQEVSTJZSA-N -1 0 484.555 2.323 50 0 JEAARM C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000257350673 570153351 /nfs/dbraw/zinc/15/33/51/570153351.db2.gz ZFFFJLDTCLJDHL-WCUXADFFSA-N -1 0 496.641 2.304 50 0 JEAARM COc1ccc([C@H](CC(=O)NC2CCN(C(C)=O)CC2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588887 570172486 /nfs/dbraw/zinc/17/24/86/570172486.db2.gz ZMIBOXDTPMACEG-SFHVURJKSA-N -1 0 488.537 2.329 50 0 JEAARM CCOC(=O)[C@](NC(=O)CC)(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C(F)(F)F ZINC000001645395 194130497 /nfs/dbraw/zinc/13/04/97/194130497.db2.gz XYGOTTPSAUZKGN-QGZVFWFLSA-N -1 0 475.449 2.037 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)nc(OC)n1 ZINC000002133049 194157369 /nfs/dbraw/zinc/15/73/69/194157369.db2.gz IYEVRRUIOZZRRM-UHFFFAOYSA-N -1 0 473.536 2.421 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4OC)CC3)nc21 ZINC000002300881 194159262 /nfs/dbraw/zinc/15/92/62/194159262.db2.gz SWTHZOOIUCYLFW-UHFFFAOYSA-N -1 0 468.539 2.037 50 0 JEAARM C[C@@]1(C(=O)NC(=S)N[N-]S(=O)(=O)c2ccc(Br)cc2)CC1(Cl)Cl ZINC000003257090 194253815 /nfs/dbraw/zinc/25/38/15/194253815.db2.gz JRAKTVMIRXXKQA-NSHDSACASA-N -1 0 461.190 2.217 50 0 JEAARM CCOc1ccc(C(=O)NC(=S)N[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000003262427 194255657 /nfs/dbraw/zinc/25/56/57/194255657.db2.gz FLLQJPWGXAFIRO-UHFFFAOYSA-N -1 0 458.359 2.346 50 0 JEAARM CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000003343504 194291889 /nfs/dbraw/zinc/29/18/89/194291889.db2.gz APIYEPLGYPSAPO-SNVBAGLBSA-N -1 0 457.867 2.281 50 0 JEAARM CSCC[C@@H](NC(=O)[C@H](CCSC)NC(=O)N1CCn2c3ccccc3nc21)C(=O)[O-] ZINC000009130477 194560859 /nfs/dbraw/zinc/56/08/59/194560859.db2.gz MIKFUZQYDKCDIJ-LSDHHAIUSA-N -1 0 465.601 2.010 50 0 JEAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccccc3)c(=O)c1=2)N1CCC2(CC1)CC(=O)c1ccccc1O2 ZINC000009913593 195022631 /nfs/dbraw/zinc/02/26/31/195022631.db2.gz JOZQVQHDGZXMTL-FCHUYYIVSA-N -1 0 473.489 2.006 50 0 JEAARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2c(C(=O)OC)cc(OC)c(OC)c2OC)cc1 ZINC000009963489 195040278 /nfs/dbraw/zinc/04/02/78/195040278.db2.gz PADZMZFFKBCHIJ-UHFFFAOYSA-N -1 0 453.469 2.477 50 0 JEAARM CN(C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Sc3nncn3C)cc2)cc1 ZINC000012650076 195075392 /nfs/dbraw/zinc/07/53/92/195075392.db2.gz DKLRXNLLNJAMNL-UHFFFAOYSA-N -1 0 453.571 2.017 50 0 JEAARM CCS(=O)(=O)c1ccc([O-])c(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1 ZINC000012771720 195117977 /nfs/dbraw/zinc/11/79/77/195117977.db2.gz BCPRQBGNKJJLAH-UHFFFAOYSA-N -1 0 498.487 2.497 50 0 JEAARM CCNc1ccc(C(=O)OCC)cc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012787852 195129393 /nfs/dbraw/zinc/12/93/93/195129393.db2.gz QTHDPGSQAUYDJT-UHFFFAOYSA-N -1 0 497.595 2.117 50 0 JEAARM CSCc1nc(=O)c2c(C)c(C(=O)[N-]N3C(=O)N[C@@](C)(c4ccccc4)C3=O)sc2[nH]1 ZINC000012844826 195151704 /nfs/dbraw/zinc/15/17/04/195151704.db2.gz VXTDUNJNOMKFCU-FQEVSTJZSA-N -1 0 457.537 2.268 50 0 JEAARM CC(C)[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C)C(=O)[O-] ZINC000012884879 195170258 /nfs/dbraw/zinc/17/02/58/195170258.db2.gz WPMOEVMARARLFO-PCGFQKROSA-N -1 0 488.544 2.368 50 0 biogenic JEAARM CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000012889676 195172245 /nfs/dbraw/zinc/17/22/45/195172245.db2.gz HYEQZHORGPLPHC-FPDPHYFHSA-N -1 0 452.511 2.382 50 0 biogenic JEAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000012889699 195172392 /nfs/dbraw/zinc/17/23/92/195172392.db2.gz FQTVPJKLLODOEF-XERREHJYSA-N -1 0 452.511 2.382 50 0 biogenic JEAARM O=C(CC[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020642607 195193829 /nfs/dbraw/zinc/19/38/29/195193829.db2.gz WMWMUWNWRATZPC-IBGZPJMESA-N -1 0 491.573 2.208 50 0 JEAARM COc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2c1 ZINC000020745909 195215032 /nfs/dbraw/zinc/21/50/32/195215032.db2.gz QHLVINDVXWDUQX-VXKWHMMOSA-N -1 0 451.479 2.286 50 0 JEAARM C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)C(=O)[O-] ZINC000037019015 518412197 /nfs/dbraw/zinc/41/21/97/518412197.db2.gz ZNTHUISRNANETC-HHQWOOOKSA-N -1 0 463.537 2.423 50 0 JEAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253210 518729409 /nfs/dbraw/zinc/72/94/09/518729409.db2.gz FYUDBENIEWGSMZ-UHFFFAOYSA-N -1 0 474.583 2.222 50 0 JEAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000008876575 519389444 /nfs/dbraw/zinc/38/94/44/519389444.db2.gz LSOZNQQFACLNDH-OALUTQOASA-N -1 0 452.511 2.382 50 0 biogenic JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000033253182 519876764 /nfs/dbraw/zinc/87/67/64/519876764.db2.gz HTDOZOTZCRTDDR-UHFFFAOYSA-N -1 0 474.583 2.142 50 0 JEAARM CCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259880 520618720 /nfs/dbraw/zinc/61/87/20/520618720.db2.gz GWADMLCRFYEMCF-UHFFFAOYSA-N -1 0 474.583 2.224 50 0 JEAARM CCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000018143304 521036806 /nfs/dbraw/zinc/03/68/06/521036806.db2.gz RJCPMCLIIHOKKB-QZEKMECESA-N -1 0 466.446 2.116 50 0 JEAARM CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])C1 ZINC000035397275 521122167 /nfs/dbraw/zinc/12/21/67/521122167.db2.gz AGBAIWRVOJDMNF-CYBMUJFWSA-N -1 0 451.476 2.499 50 0 JEAARM CCCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033260004 521412063 /nfs/dbraw/zinc/41/20/63/521412063.db2.gz YITRMKSUAUJUGY-UHFFFAOYSA-N -1 0 488.610 2.348 50 0 JEAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Cl)cc4)c(=O)c2=3)cc1 ZINC000002782817 521495565 /nfs/dbraw/zinc/49/55/65/521495565.db2.gz VBKZZZHXWPAWPI-MSOLQXFVSA-N -1 0 455.858 2.449 50 0 JEAARM CCOc1nc(NC(=O)[N-]S(=O)(=O)Oc2cccc(C(=O)OC)c2)nc(-c2ccccc2)n1 ZINC000012412540 521605192 /nfs/dbraw/zinc/60/51/92/521605192.db2.gz RMOZYIDTRMBITO-UHFFFAOYSA-N -1 0 473.467 2.169 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCC3)cc2)nc(OC)n1 ZINC000008671600 522756034 /nfs/dbraw/zinc/75/60/34/522756034.db2.gz OMBNFUCIRGYDIQ-UHFFFAOYSA-N -1 0 465.557 2.298 50 0 JEAARM COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](C(=O)NCCC(=O)[O-])c3ccccc3)c(=O)oc2c1 ZINC000008790683 522837678 /nfs/dbraw/zinc/83/76/78/522837678.db2.gz WDXJYXCIORHQFB-HSZRJFAPSA-N -1 0 482.489 2.110 50 0 biogenic JEAARM COc1ccc(C(=O)NN2CCOCC2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000012508138 523717681 /nfs/dbraw/zinc/71/76/81/523717681.db2.gz OIBOPARXTIPIDH-UHFFFAOYSA-N -1 0 470.345 2.236 50 0 JEAARM COc1ccc(C(=O)Nc2ccc3nc(N4CCN(CC(=O)N(C)C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033260861 523755059 /nfs/dbraw/zinc/75/50/59/523755059.db2.gz UDIQUWDIUNLPND-UHFFFAOYSA-N -1 0 491.548 2.404 50 0 JEAARM CN(C)C(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)c(C(=O)[O-])c2)CC1 ZINC000033260007 523987204 /nfs/dbraw/zinc/98/72/04/523987204.db2.gz HDCSOZSOAMDSIC-UHFFFAOYSA-N -1 0 498.964 2.188 50 0 JEAARM CN(C)C(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259892 523987462 /nfs/dbraw/zinc/98/74/62/523987462.db2.gz LLVCFZGHFILKCO-UHFFFAOYSA-N -1 0 480.974 2.049 50 0 JEAARM Cc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(CC(=O)NC(C)C)CC2)c(C(=O)[O-])c1 ZINC000033253154 525332657 /nfs/dbraw/zinc/33/26/57/525332657.db2.gz OLNVVRNYGUCAIP-UHFFFAOYSA-N -1 0 474.583 2.141 50 0 JEAARM Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N4CCCC4)CC3)cc2C(=O)[O-])cc1 ZINC000033259951 525606284 /nfs/dbraw/zinc/60/62/84/525606284.db2.gz UMFMSGPRNNIWMB-UHFFFAOYSA-N -1 0 486.594 2.238 50 0 JEAARM O=C(Nc1ccc(F)cc1)c1nnc(C[N-]S(=O)(=O)c2cccc3nsnc32)s1 ZINC000064991546 527205321 /nfs/dbraw/zinc/20/53/21/527205321.db2.gz APCQMYSKNJWSSD-UHFFFAOYSA-N -1 0 450.502 2.413 50 0 JEAARM O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000022624134 527263646 /nfs/dbraw/zinc/26/36/46/527263646.db2.gz GCMHORRCLSCEPJ-UHFFFAOYSA-N -1 0 464.463 2.079 50 0 JEAARM O=c1c(C(c2ccc(O)cc2)c2c(O)nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000018120469 527450629 /nfs/dbraw/zinc/45/06/29/527450629.db2.gz DLDPNBJLPYKOIN-UHFFFAOYSA-N -1 0 472.548 2.089 50 0 JEAARM O=C([O-])CNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1I ZINC000016212614 527611870 /nfs/dbraw/zinc/61/18/70/527611870.db2.gz WWRISEDCNNYZNF-XNTDXEJSSA-N -1 0 450.232 2.263 50 0 JEAARM O=C([O-])CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1 ZINC000003269546 527623422 /nfs/dbraw/zinc/62/34/22/527623422.db2.gz KHMZGAATZFHXNK-UHFFFAOYSA-N -1 0 478.527 2.271 50 0 JEAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O ZINC000071328837 527648797 /nfs/dbraw/zinc/64/87/97/527648797.db2.gz UAYDOLPZJUNNAO-GOSISDBHSA-N -1 0 456.296 2.485 50 0 JEAARM COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc(OC)c1OC ZINC000000715243 553768543 /nfs/dbraw/zinc/76/85/43/553768543.db2.gz WHJGKYMUZBYMGY-ZRGWGRIASA-N -1 0 455.389 2.211 50 0 JEAARM Cc1c(OCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000002112736 554051289 /nfs/dbraw/zinc/05/12/89/554051289.db2.gz IRNWDXGCMSQOCN-QHCPKHFHSA-N -1 0 466.490 2.489 50 0 biogenic JEAARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CN[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)C2=O)cc1 ZINC000002335241 554153412 /nfs/dbraw/zinc/15/34/12/554153412.db2.gz ZYJJPICZPZQJHL-PHJXOXRPSA-N -1 0 476.489 2.407 50 0 JEAARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CN[C@H](Cc3c[nH]c4ccccc34)C(=O)OC)C2=O)cc1 ZINC000002335246 554153460 /nfs/dbraw/zinc/15/34/60/554153460.db2.gz ZYJJPICZPZQJHL-LUDQZLGDSA-N -1 0 476.489 2.407 50 0 JEAARM NC(=O)C1CCN(C(=O)c2ccc3c(c2)nc(SCCC(=O)[O-])n(-c2ccccc2)c3=O)CC1 ZINC000002479405 554225738 /nfs/dbraw/zinc/22/57/38/554225738.db2.gz JIMAFUQSNKRRGQ-UHFFFAOYSA-N -1 0 480.546 2.290 50 0 JEAARM CCSc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[n-]2)s1 ZINC000002712474 554297666 /nfs/dbraw/zinc/29/76/66/554297666.db2.gz FIQSQYJEYFJBHR-UHFFFAOYSA-N -1 0 469.599 2.360 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(F)cc4)[C@H]3SC2)s1 ZINC000002803247 554354575 /nfs/dbraw/zinc/35/45/75/554354575.db2.gz FYUYXOOXBHSMOD-BLLLJJGKSA-N -1 0 466.541 2.130 50 0 JEAARM CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)cc1 ZINC000002846245 554376045 /nfs/dbraw/zinc/37/60/45/554376045.db2.gz VBPSHWGROBTQTG-UHFFFAOYSA-N -1 0 490.003 2.344 50 0 JEAARM Cc1ccc(S(=O)(=O)NCCSc2nnnn2-c2ccc(Cl)c(C(=O)[O-])c2)cc1 ZINC000002874706 554397713 /nfs/dbraw/zinc/39/77/13/554397713.db2.gz SHSRRVOFKKUTQO-UHFFFAOYSA-N -1 0 453.933 2.393 50 0 JEAARM O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)cc1 ZINC000002903408 554410303 /nfs/dbraw/zinc/41/03/03/554410303.db2.gz ZXZZRUBTTVLDMP-UHFFFAOYSA-N -1 0 476.422 2.025 50 0 JEAARM C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000003977780 554471980 /nfs/dbraw/zinc/47/19/80/554471980.db2.gz IMBXEJJVJRTNOW-NSCIGTGLSA-N -1 0 474.550 2.219 50 0 JEAARM CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)[O-] ZINC000008830650 554720313 /nfs/dbraw/zinc/72/03/13/554720313.db2.gz BPRHUIZQVSMCRT-RJCHQFKYSA-N -1 0 481.546 2.402 50 0 in-vitro JEAARM CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)n1 ZINC000008845853 554743985 /nfs/dbraw/zinc/74/39/85/554743985.db2.gz YWUGJBNQTVGGJQ-UHFFFAOYSA-N -1 0 487.972 2.433 50 0 JEAARM CNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)[N-]c2cc(Cl)c(OC)cc2OC)c1 ZINC000008852438 554748936 /nfs/dbraw/zinc/74/89/36/554748936.db2.gz GZVQRNQTXIABHX-UHFFFAOYSA-N -1 0 472.903 2.069 50 0 JEAARM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C)C(=O)[O-] ZINC000008876650 554771853 /nfs/dbraw/zinc/77/18/53/554771853.db2.gz RSVJXHSBPKCIEB-ZGPJWRFFSA-N -1 0 461.584 2.401 50 0 biogenic JEAARM COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1OC ZINC000008916674 554811237 /nfs/dbraw/zinc/81/12/37/554811237.db2.gz NQNNGUFBSHOBPH-VZUCSPMQSA-N -1 0 463.537 2.055 50 0 JEAARM CCCCC[C@@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] ZINC000008918252 554814580 /nfs/dbraw/zinc/81/45/80/554814580.db2.gz WEIUBJGBFOYNTR-FXAWDEMLSA-N -1 0 481.615 2.050 50 0 biogenic JEAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1ccccc1F ZINC000009057874 554876934 /nfs/dbraw/zinc/87/69/34/554876934.db2.gz ZFRGSENYYZTLEX-INIZCTEOSA-N -1 0 499.586 2.238 50 0 JEAARM Cc1c2ccc(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])cc2oc(=O)c1Cc1ccccc1 ZINC000009167809 554952076 /nfs/dbraw/zinc/95/20/76/554952076.db2.gz OPXGJENSLHDKTQ-HXUWFJFHSA-N -1 0 481.505 2.089 50 0 JEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000009254176 555029782 /nfs/dbraw/zinc/02/97/82/555029782.db2.gz ORKPHJJRHUDXJT-OAHLLOKOSA-N -1 0 495.517 2.040 50 0 JEAARM O=C(NCCc1ccc2c(c1)OCCO2)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000009319868 555094471 /nfs/dbraw/zinc/09/44/71/555094471.db2.gz JGBSXCWIBDPEFT-UHFFFAOYSA-N -1 0 494.529 2.401 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(=O)n(C)n2)ccc1N1CCCC1 ZINC000009442434 555214621 /nfs/dbraw/zinc/21/46/21/555214621.db2.gz IFMRINXYUPBBST-UHFFFAOYSA-N -1 0 483.550 2.442 50 0 JEAARM Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccc4c(c3)OCO4)[n-]c2=O)cc1 ZINC000009518134 555312247 /nfs/dbraw/zinc/31/22/47/555312247.db2.gz RKMLJDMPSFMNML-UHFFFAOYSA-N -1 0 467.507 2.050 50 0 JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[n-]c2=O)cc1 ZINC000009518113 555312323 /nfs/dbraw/zinc/31/23/23/555312323.db2.gz FMUUQYWEPGSNAO-UHFFFAOYSA-N -1 0 483.506 2.115 50 0 JEAARM CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccc4c(c3)OCO4)[n-]c2=O)cc1 ZINC000009518175 555312527 /nfs/dbraw/zinc/31/25/27/555312527.db2.gz ZYRRQYGHAJARLJ-UHFFFAOYSA-N -1 0 497.533 2.140 50 0 JEAARM O=C([O-])COc1ccc(C=NNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000013139240 555336093 /nfs/dbraw/zinc/33/60/93/555336093.db2.gz AFHIIKYWYKINML-SFHVURJKSA-N -1 0 465.915 2.107 50 0 JEAARM O=c1c(C(c2ccccc2)c2c(O)nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000013144214 555341261 /nfs/dbraw/zinc/34/12/61/555341261.db2.gz VTGFDJKIUZDPRQ-UHFFFAOYSA-N -1 0 456.549 2.383 50 0 JEAARM CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000013317400 555375722 /nfs/dbraw/zinc/37/57/22/555375722.db2.gz ZVIFOCPYPKODLC-UHFFFAOYSA-N -1 0 452.554 2.475 50 0 JEAARM CCOc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1 ZINC000009675755 555400441 /nfs/dbraw/zinc/40/04/41/555400441.db2.gz OSJCHLQUFQZYBX-WOJBJXKFSA-N -1 0 453.455 2.034 50 0 JEAARM CCOc1ccc(OCC)c([N-]S(=O)(=O)c2ccc3c(c2)OC[C@H](C(=O)N2CCOCC2)O3)c1 ZINC000009683951 555412687 /nfs/dbraw/zinc/41/26/87/555412687.db2.gz LHSYXQFFDMUUEC-JOCHJYFZSA-N -1 0 492.550 2.283 50 0 JEAARM O=c1[nH]c([O-])c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(-c4ccccc4)c(=O)c32)c(=O)n1-c1ccccc1 ZINC000013540670 555488909 /nfs/dbraw/zinc/48/89/09/555488909.db2.gz PCPXIEKNSOKNRZ-IBGZPJMESA-N -1 0 494.463 2.357 50 0 JEAARM CC(C)n1c([O-])c([C@@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O ZINC000013541334 555489196 /nfs/dbraw/zinc/48/91/96/555489196.db2.gz SNXNRZALGRZPQJ-ZDUSSCGKSA-N -1 0 460.874 2.193 50 0 JEAARM CC(C)n1c([O-])c([C@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O ZINC000013541335 555489356 /nfs/dbraw/zinc/48/93/56/555489356.db2.gz SNXNRZALGRZPQJ-CYBMUJFWSA-N -1 0 460.874 2.193 50 0 JEAARM COc1ccc2c(C)c(CC(=O)NCC3(CC(=O)NCC(=O)[O-])CCCCC3)c(=O)oc2c1OC ZINC000013629095 555540494 /nfs/dbraw/zinc/54/04/94/555540494.db2.gz NLMJTUKVWRJDOR-UHFFFAOYSA-N -1 0 488.537 2.319 50 0 JEAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3s2)cc1 ZINC000013691991 555586438 /nfs/dbraw/zinc/58/64/38/555586438.db2.gz MXTCTPIXZFFLHD-UHFFFAOYSA-N -1 0 474.564 2.443 50 0 JEAARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)N[C@H]4CCS(=O)(=O)C4)cc3s2)cc1 ZINC000013692147 555586874 /nfs/dbraw/zinc/58/68/74/555586874.db2.gz FVMRKLHGADMFJY-ZDUSSCGKSA-N -1 0 481.577 2.023 50 0 JEAARM CCOc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(C(C)=O)c1 ZINC000013692474 555587083 /nfs/dbraw/zinc/58/70/83/555587083.db2.gz BVXCFFJTNCZTBS-CYBMUJFWSA-N -1 0 466.537 2.401 50 0 JEAARM COc1cc2c(cc1OC)[C@H](c1c([O-])nc3n(c1=O)CCS3)c1c(nc3n(c1=O)CCS3)O2 ZINC000013778950 555617738 /nfs/dbraw/zinc/61/77/38/555617738.db2.gz YORRMRCHEJOUJQ-CYBMUJFWSA-N -1 0 486.531 2.020 50 0 JEAARM O=C(c1ccco1)N1CCN(C(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)CC1 ZINC000013839440 555631177 /nfs/dbraw/zinc/63/11/77/555631177.db2.gz WEYPMDUYECYLMQ-UHFFFAOYSA-N -1 0 472.552 2.025 50 0 JEAARM 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/nfs/dbraw/zinc/18/50/92/570185092.db2.gz NEXLJQAFMVBLCD-UHFFFAOYSA-N -1 0 499.549 2.330 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)N[C@@H](C)c4ccc(F)cc4)CC3)nc21 ZINC000001078628 194019669 /nfs/dbraw/zinc/01/96/69/194019669.db2.gz YCNIRJILNTXZPL-AWEZNQCLSA-N -1 0 484.557 2.406 50 0 JEAARM O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccccc2)C3=O)cc1 ZINC000001150655 194050428 /nfs/dbraw/zinc/05/04/28/194050428.db2.gz ZHNFJGWXRYPAMQ-UHFFFAOYSA-N -1 0 450.428 2.159 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CNC(=O)COc3ccccc3)cc2)nc(C)n1 ZINC000003365898 194303285 /nfs/dbraw/zinc/30/32/85/194303285.db2.gz WDGTVVPQOUADNO-UHFFFAOYSA-N -1 0 469.523 2.028 50 0 JEAARM NS(=O)(=O)c1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000003408297 194314600 /nfs/dbraw/zinc/31/46/00/194314600.db2.gz KQMJGDRXCGLRBV-UHFFFAOYSA-N -1 0 451.551 2.126 50 0 JEAARM CCOC(=O)c1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)c1 ZINC000009675139 194881442 /nfs/dbraw/zinc/88/14/42/194881442.db2.gz YVKUXVMXNSIXHI-MOPGFXCFSA-N -1 0 485.884 2.457 50 0 JEAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)Nc1ccc2c(c1)OCO2 ZINC000009674809 194881509 /nfs/dbraw/zinc/88/15/09/194881509.db2.gz BVEAYDUQUSQYBE-IAGOWNOFSA-N -1 0 472.255 2.110 50 0 JEAARM Cc1cc(C)n(CCCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)n1 ZINC000009912163 195021954 /nfs/dbraw/zinc/02/19/54/195021954.db2.gz VGMZIRCBYPNOII-UHFFFAOYSA-N -1 0 468.539 2.290 50 0 JEAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccccc3)c(=O)c1=2)N1CCC2(CC1)CC(=O)c1ccccc1O2 ZINC000009913595 195022584 /nfs/dbraw/zinc/02/25/84/195022584.db2.gz JOZQVQHDGZXMTL-FGZHOGPDSA-N -1 0 473.489 2.006 50 0 JEAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc(NC(C)=O)ccc2OC)cc1 ZINC000009963611 195040521 /nfs/dbraw/zinc/04/05/21/195040521.db2.gz CESRJPVUKZMOST-UHFFFAOYSA-N -1 0 455.558 2.485 50 0 JEAARM CCOc1ccc(S(=O)(=O)N(CC)CC)cc1[N-]S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 ZINC000012762497 195111742 /nfs/dbraw/zinc/11/17/42/195111742.db2.gz VLACLJXTENFGIN-UHFFFAOYSA-N -1 0 498.627 2.481 50 0 JEAARM O=C(CC[C@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020642610 195193793 /nfs/dbraw/zinc/19/37/93/195193793.db2.gz WMWMUWNWRATZPC-LJQANCHMSA-N -1 0 491.573 2.208 50 0 JEAARM O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N[C@@H](CSCc1ccccc1)C(=O)[O-] ZINC000012901430 195177549 /nfs/dbraw/zinc/17/75/49/195177549.db2.gz GTXABNCJCUZZDX-IBGZPJMESA-N -1 0 453.520 2.224 50 0 biogenic JEAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4c(F)c(F)cc(F)c4F)c(=O)c2=3)cc1 ZINC000102846565 130321983 /nfs/dbraw/zinc/32/19/83/130321983.db2.gz WYLIDOWQSVYIOH-FUHWJXTLSA-N -1 0 493.373 2.352 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1 ZINC000033253171 519876787 /nfs/dbraw/zinc/87/67/87/519876787.db2.gz XTTZZOUUYHRZRI-UHFFFAOYSA-N -1 0 474.583 2.142 50 0 JEAARM CCN(CC)C(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259953 520485410 /nfs/dbraw/zinc/48/54/10/520485410.db2.gz DJGIBBOCFKFSAC-UHFFFAOYSA-N -1 0 488.610 2.484 50 0 JEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000002049530 520490246 /nfs/dbraw/zinc/49/02/46/520490246.db2.gz GYDVITGTHKSDSO-BHSBJAHRSA-N -1 0 496.516 2.401 50 0 JEAARM CCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033253161 520618360 /nfs/dbraw/zinc/61/83/60/520618360.db2.gz LBBIWNKUBXXJLL-UHFFFAOYSA-N -1 0 492.573 2.363 50 0 JEAARM CCCCOc1ccc(-c2nc3s/c(=C4/c5ccccc5N(CC(=O)[O-])C4=O)c(=O)n3n2)cc1 ZINC000002261069 520851983 /nfs/dbraw/zinc/85/19/83/520851983.db2.gz FCEKBZAQRZAOJX-VXPUYCOJSA-N -1 0 476.514 2.346 50 0 JEAARM CCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc(OC)cc3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000013882328 521037302 /nfs/dbraw/zinc/03/73/02/521037302.db2.gz JXGRDOYDQFDWJJ-SJFMBGHLSA-N -1 0 452.463 2.395 50 0 JEAARM CCNC(=O)[C@H](C)NC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(OCC)cc1 ZINC000024833917 521745269 /nfs/dbraw/zinc/74/52/69/521745269.db2.gz ADVWPCDYNFAGFK-AWEZNQCLSA-N -1 0 479.555 2.158 50 0 JEAARM COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c1=O)N(C)CC3)OCO2 ZINC000020412307 521887650 /nfs/dbraw/zinc/88/76/50/521887650.db2.gz SJAKYYQBNZKBOE-QGZVFWFLSA-N -1 0 457.870 2.199 50 0 biogenic JEAARM COCC(=O)Nc1ccc2nc(N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260728 522786637 /nfs/dbraw/zinc/78/66/37/522786637.db2.gz GMPLLQXTMPSBPH-UHFFFAOYSA-N -1 0 495.511 2.418 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(OC)c(OC)c5)c(=O)c3=4)n2)cc1OC ZINC000049002715 523291478 /nfs/dbraw/zinc/29/14/78/523291478.db2.gz WTXUKZTWKJJPSH-UXHICEINSA-N -1 0 494.464 2.264 50 0 JEAARM COCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000033078775 523322806 /nfs/dbraw/zinc/32/28/06/523322806.db2.gz BKMWHPSWIRSRMU-UHFFFAOYSA-N -1 0 468.554 2.220 50 0 JEAARM COCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)(C)C)ccc3n2)CC1 ZINC000033260766 523324536 /nfs/dbraw/zinc/32/45/36/523324536.db2.gz IGTHGZCQGCOEFM-UHFFFAOYSA-N -1 0 485.585 2.192 50 0 JEAARM COCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4)ccc3n2)CC1 ZINC000033260817 523894321 /nfs/dbraw/zinc/89/43/21/523894321.db2.gz GZHZPJFSIQCQBN-UHFFFAOYSA-N -1 0 491.548 2.070 50 0 JEAARM CCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253152 524017442 /nfs/dbraw/zinc/01/74/42/524017442.db2.gz RWHHIDDZXSJSPT-UHFFFAOYSA-N -1 0 488.610 2.395 50 0 JEAARM Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])c1 ZINC000033259961 524194274 /nfs/dbraw/zinc/19/42/74/524194274.db2.gz OAGLYVVBTQJYIG-UHFFFAOYSA-N -1 0 474.583 2.013 50 0 JEAARM COc1ccccc1C(=O)Nc1ccc2nc(N3CCN(CC(=O)N(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260855 524358590 /nfs/dbraw/zinc/35/85/90/524358590.db2.gz DKHYARGBKSOZKN-UHFFFAOYSA-N -1 0 491.548 2.404 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3COCC(=O)N3Cc3ccccc3)cc2)nc(C)n1 ZINC000077197614 525287662 /nfs/dbraw/zinc/28/76/62/525287662.db2.gz JHOUKUWNKKPBOE-NRFANRHFSA-N -1 0 495.561 2.260 50 0 JEAARM COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(=O)[C@]31C ZINC000008789040 525484030 /nfs/dbraw/zinc/48/40/30/525484030.db2.gz GEFJLMCTXLRSRL-VUSMEJPJSA-N -1 0 470.526 2.216 50 0 biogenic JEAARM O=C([O-])c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000033078788 526350676 /nfs/dbraw/zinc/35/06/76/526350676.db2.gz FUHHWJQIBPHBBH-UHFFFAOYSA-N -1 0 486.956 2.271 50 0 JEAARM CNC(=S)[N-]S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC ZINC000000599915 553711462 /nfs/dbraw/zinc/71/14/62/553711462.db2.gz VXTKXGKPBOLHRY-UHFFFAOYSA-N -1 0 471.988 2.112 50 0 in-man JEAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2)n1 ZINC000000954837 553882896 /nfs/dbraw/zinc/88/28/96/553882896.db2.gz PKLLIYQGPZMATE-UHFFFAOYSA-N -1 0 465.491 2.492 50 0 JEAARM Cc1c(O[C@@H](C)C(=O)NCC(=O)NCC(=O)[O-])ccc2c(C)c(Cc3ccccc3)c(=O)oc12 ZINC000002102727 554043301 /nfs/dbraw/zinc/04/33/01/554043301.db2.gz QYJWXTPXHVPSMR-INIZCTEOSA-N -1 0 466.490 2.085 50 0 biogenic JEAARM Cc1c2ccc(OCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)cc2oc(=O)c1Cc1ccccc1 ZINC000002122263 554056541 /nfs/dbraw/zinc/05/65/41/554056541.db2.gz LHHPERHKQLMHSR-DEOSSOPVSA-N -1 0 480.517 2.413 50 0 biogenic JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nc(OC)n1 ZINC000002182515 554080955 /nfs/dbraw/zinc/08/09/55/554080955.db2.gz QHWJFNQTVWNNHG-UHFFFAOYSA-N -1 0 450.498 2.095 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)nc(OC)n1 ZINC000002370840 554170330 /nfs/dbraw/zinc/17/03/30/554170330.db2.gz DBCPYXMSUUANMP-JXMROGBWSA-N -1 0 489.535 2.414 50 0 JEAARM COc1ccc(CCNC(=O)CSc2nc(=O)c3c(C)c(C(=O)[O-])sc3[nH]2)cc1OC ZINC000002586453 554238221 /nfs/dbraw/zinc/23/82/21/554238221.db2.gz NOJQPMCZFCNKEJ-UHFFFAOYSA-N -1 0 463.537 2.459 50 0 JEAARM COc1ccc(OC)c(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[n-]2)c1 ZINC000002712451 554297641 /nfs/dbraw/zinc/29/76/41/554297641.db2.gz COHAWHHSZVLRRN-UHFFFAOYSA-N -1 0 461.525 2.414 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)Cn3nc(C(F)F)cc3C)cc2)nc(OC)n1 ZINC000002765968 554333713 /nfs/dbraw/zinc/33/37/13/554333713.db2.gz PMTALIPAJQNZPD-UHFFFAOYSA-N -1 0 482.469 2.376 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4c(F)cccc4F)[C@@H]3SC2)s1 ZINC000002785591 554344101 /nfs/dbraw/zinc/34/41/01/554344101.db2.gz GSECOADNDUSKQI-WBMJQRKESA-N -1 0 484.531 2.269 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4ccc(F)cc4)[C@H]3SC2)s1 ZINC000002803191 554354528 /nfs/dbraw/zinc/35/45/28/554354528.db2.gz NNAZLEQSLPBGME-RHSMWYFYSA-N -1 0 480.568 2.059 50 0 JEAARM COc1ccc2c(C)c(CCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)[O-])c(=O)oc2c1C ZINC000008790086 554683089 /nfs/dbraw/zinc/68/30/89/554683089.db2.gz OGRITVGLKTWOGX-YOEHRIQHSA-N -1 0 478.567 2.178 50 0 biogenic JEAARM CC(C)[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2c3ccccc3C(=O)N21)C(=O)N[C@@H](C)C(=O)[O-] ZINC000008791036 554684226 /nfs/dbraw/zinc/68/42/26/554684226.db2.gz WPMOEVMARARLFO-PCUYSCTGSA-N -1 0 488.544 2.368 50 0 biogenic JEAARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C ZINC000008884452 554778889 /nfs/dbraw/zinc/77/88/89/554778889.db2.gz QUYVUGUABMKDGJ-QGZVFWFLSA-N -1 0 476.551 2.095 50 0 JEAARM CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)[O-])CC1 ZINC000008918188 554814417 /nfs/dbraw/zinc/81/44/17/554814417.db2.gz MADPRIOMRYXOEC-IBGZPJMESA-N -1 0 472.542 2.043 50 0 biogenic JEAARM Cc1c(OCC(=O)NCC(=O)N[C@@H](C(=O)[O-])C(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000008995256 554855776 /nfs/dbraw/zinc/85/57/76/554855776.db2.gz IRNWDXGCMSQOCN-HSZRJFAPSA-N -1 0 466.490 2.489 50 0 JEAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1cccc(F)c1 ZINC000009057873 554876965 /nfs/dbraw/zinc/87/69/65/554876965.db2.gz BFELBWMHLNQHCX-QGZVFWFLSA-N -1 0 499.586 2.238 50 0 JEAARM Nn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc(CCC(=O)[O-])c1=O ZINC000009128403 554925283 /nfs/dbraw/zinc/92/52/83/554925283.db2.gz VBEANYWCSKXEJJ-UHFFFAOYSA-N -1 0 455.521 2.291 50 0 JEAARM COC(=O)c1sc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(=O)OC)c(C(=O)OC)c1C ZINC000009130194 554929249 /nfs/dbraw/zinc/92/92/49/554929249.db2.gz BWKNDKDZIICELH-UHFFFAOYSA-N -1 0 487.508 2.234 50 0 JEAARM O=C1[N-]C(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@@H]32)C(=O)N1CCc1ccccc1 ZINC000009242960 555017655 /nfs/dbraw/zinc/01/76/55/555017655.db2.gz CLZFNFFFJBOKQT-NFQMXDRXSA-N -1 0 485.544 2.307 50 0 JEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000009245021 555020675 /nfs/dbraw/zinc/02/06/75/555020675.db2.gz OUXYAYDZHFVHCW-QGZVFWFLSA-N -1 0 451.508 2.265 50 0 JEAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccco1 ZINC000009284507 555057573 /nfs/dbraw/zinc/05/75/73/555057573.db2.gz UYDYPIXLUXSHIN-UHFFFAOYSA-N -1 0 472.475 2.325 50 0 JEAARM COCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 ZINC000009356458 555121646 /nfs/dbraw/zinc/12/16/46/555121646.db2.gz DAFCLOKNTXUFLE-UHFFFAOYSA-N -1 0 461.540 2.108 50 0 JEAARM O=C(Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)c1cc(=O)[nH]c(=O)[nH]1 ZINC000009509478 555297220 /nfs/dbraw/zinc/29/72/20/555297220.db2.gz IKSFHUYTAKTLLT-UHFFFAOYSA-N -1 0 455.279 2.423 50 0 JEAARM CCc1nnc(NC(=O)CSc2nc(NC(C)=O)c(NC(=O)c3cccs3)c(=O)[n-]2)s1 ZINC000009518283 555312916 /nfs/dbraw/zinc/31/29/16/555312916.db2.gz ZUOGWVOVTAQCEN-UHFFFAOYSA-N -1 0 479.569 2.187 50 0 JEAARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000013142748 555341119 /nfs/dbraw/zinc/34/11/19/555341119.db2.gz GYDVITGTHKSDSO-PSXBWXLBSA-N -1 0 496.516 2.401 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc5c(c4)OCO5)c=3c2=O)cc1Cl ZINC000009675038 555400119 /nfs/dbraw/zinc/40/01/19/555400119.db2.gz XAXXYCDWYGFSQR-QZTJIDSGSA-N -1 0 457.830 2.009 50 0 JEAARM CCOC(=O)c1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)c1 ZINC000009675137 555400228 /nfs/dbraw/zinc/40/02/28/555400228.db2.gz YVKUXVMXNSIXHI-OALUTQOASA-N -1 0 485.884 2.457 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21 ZINC000009601942 555427427 /nfs/dbraw/zinc/42/74/27/555427427.db2.gz OOVZMZTTYVSZSJ-UHFFFAOYSA-N -1 0 459.499 2.370 50 0 JEAARM Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009615114 555452041 /nfs/dbraw/zinc/45/20/41/555452041.db2.gz MUFILRAYHZILBP-UHFFFAOYSA-N -1 0 457.487 2.356 50 0 JEAARM O=C(NCc1n[n-]c(=S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000013523574 555486742 /nfs/dbraw/zinc/48/67/42/555486742.db2.gz OWFSYOWZTHMGPX-UHFFFAOYSA-N -1 0 477.543 2.020 50 0 JEAARM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c1 ZINC000013691206 555585511 /nfs/dbraw/zinc/58/55/11/555585511.db2.gz ZYMHGBNLQWWRGJ-UHFFFAOYSA-N -1 0 454.526 2.207 50 0 JEAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(C(C)=O)c1 ZINC000013727525 555601277 /nfs/dbraw/zinc/60/12/77/555601277.db2.gz YCAIPXJNOHSFMK-UHFFFAOYSA-N -1 0 466.537 2.401 50 0 JEAARM O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000010059732 555610579 /nfs/dbraw/zinc/61/05/79/555610579.db2.gz AWWXINUYJBXSTK-UHFFFAOYSA-N -1 0 460.537 2.221 50 0 JEAARM O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000010188059 555644438 /nfs/dbraw/zinc/64/44/38/555644438.db2.gz NQVXMQISJRMUEF-UHFFFAOYSA-N -1 0 492.560 2.117 50 0 JEAARM C[C@H]1CN(C(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1 ZINC000010210950 555646038 /nfs/dbraw/zinc/64/60/38/555646038.db2.gz MXAJCXZBMQXXPP-HOTGVXAUSA-N -1 0 490.534 2.051 50 0 JEAARM CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-n3[n-]c(=O)c4ccccc4c3=O)cc2)CC1 ZINC000020178191 555683811 /nfs/dbraw/zinc/68/38/11/555683811.db2.gz WUCYJUNFWTVNEK-UHFFFAOYSA-N -1 0 457.508 2.055 50 0 JEAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000011858337 555838171 /nfs/dbraw/zinc/83/81/71/555838171.db2.gz KYKYGJDLUZNEKG-UHFFFAOYSA-N -1 0 475.342 2.325 50 0 JEAARM O=C(CCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020644464 555846496 /nfs/dbraw/zinc/84/64/96/555846496.db2.gz DETGKDIKLXPJGL-UHFFFAOYSA-N -1 0 496.545 2.251 50 0 JEAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 ZINC000012180270 555934689 /nfs/dbraw/zinc/93/46/89/555934689.db2.gz PSHGHCCKPCZZLH-OAHLLOKOSA-N -1 0 450.904 2.092 50 0 JEAARM O=S(=O)(CCC1=Nc2ccc(S(=O)(=O)N3CCCCC3)cc2S(=O)(=O)[N-]1)c1ccccc1 ZINC000015682394 555952212 /nfs/dbraw/zinc/95/22/12/555952212.db2.gz SDXPQGUMZKSVRX-UHFFFAOYSA-N -1 0 497.620 2.047 50 0 JEAARM Cn1c2ccc(S(=O)(=O)[N-]c3c4ccccc4oc3C(=O)N3CCOCC3)cc2oc1=O ZINC000022903653 555964745 /nfs/dbraw/zinc/96/47/45/555964745.db2.gz CTNVMLVGHNHIBG-UHFFFAOYSA-N -1 0 457.464 2.151 50 0 JEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4cccc(C)c4)o3)[C@H]2SC1 ZINC000015947452 556085512 /nfs/dbraw/zinc/08/55/12/556085512.db2.gz WNUDHLROLGSOAX-XMSQKQJNSA-N -1 0 486.502 2.082 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)N4CCCCC4)CC3)c2)no1 ZINC000032900312 556528131 /nfs/dbraw/zinc/52/81/31/556528131.db2.gz IEMMNXHLXGPNAJ-UHFFFAOYSA-N -1 0 461.544 2.148 50 0 JEAARM CCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2C(=O)[O-])CC1 ZINC000032961607 556578081 /nfs/dbraw/zinc/57/80/81/556578081.db2.gz CAEJEGUSPLIBDD-UHFFFAOYSA-N -1 0 493.538 2.481 50 0 JEAARM CCOC(=O)N1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000032961839 556579143 /nfs/dbraw/zinc/57/91/43/556579143.db2.gz FLWLSGZQVNUKFD-UHFFFAOYSA-N -1 0 493.538 2.481 50 0 JEAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(NC(=O)COc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000064590362 569621498 /nfs/dbraw/zinc/62/14/98/569621498.db2.gz KJINEORVSOCWPQ-UHFFFAOYSA-N -1 0 468.554 2.439 50 0 JEAARM COc1ccc(CCNC(=O)CCc2nnc(-c3ccc4c(c3)OCO4)[n-]c2=O)cc1OC ZINC000034768003 569658902 /nfs/dbraw/zinc/65/89/02/569658902.db2.gz GWBKLTZJHDKDEG-UHFFFAOYSA-N -1 0 452.467 2.282 50 0 JEAARM COc1cccc(Cc2nnc(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)[n-]2)c1 ZINC000034768243 569658941 /nfs/dbraw/zinc/65/89/41/569658941.db2.gz YVXJOLLABQRPQV-UHFFFAOYSA-N -1 0 452.511 2.485 50 0 JEAARM O=C(c1nc(-c2csc(S(=O)(=O)[N-]c3ccc(F)c(F)c3)c2)no1)N1CCOCC1 ZINC000065097574 569661293 /nfs/dbraw/zinc/66/12/93/569661293.db2.gz XZAGYZPMOHCZFE-UHFFFAOYSA-N -1 0 456.452 2.350 50 0 JEAARM Cc1ccc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)[N-]c1ccc(Cl)cn1 ZINC000065318993 569673432 /nfs/dbraw/zinc/67/34/32/569673432.db2.gz NAFBISPIOQHNCL-UHFFFAOYSA-N -1 0 463.903 2.367 50 0 JEAARM COc1ccc(S(=O)(=O)c2nnn3c4ccsc4c(N4CCC(C(=O)[O-])CC4)nc23)cc1 ZINC000067172357 569677183 /nfs/dbraw/zinc/67/71/83/569677183.db2.gz XONNZKQKVMAXOF-UHFFFAOYSA-N -1 0 473.536 2.481 50 0 JEAARM CCOC(=O)[C@@H]1CCCN(c2ncc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])C1 ZINC000035397277 569687935 /nfs/dbraw/zinc/68/79/35/569687935.db2.gz KLMBBSJAMMYVHF-CQSZACIVSA-N -1 0 463.512 2.369 50 0 JEAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CS(=O)(=O)Cc3ccccc3)cc2)n1 ZINC000035655076 569705888 /nfs/dbraw/zinc/70/58/88/569705888.db2.gz DGCDRPCXKUWJNP-UHFFFAOYSA-N -1 0 460.537 2.139 50 0 JEAARM O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000084405643 569709132 /nfs/dbraw/zinc/70/91/32/569709132.db2.gz KERQJSFNNYANLF-HOTGVXAUSA-N -1 0 460.537 2.224 50 0 JEAARM COc1ccc(CCn2c(=O)c3ccc(C(=O)N4CCOCC4)cc3[n-]c2=S)cc1OC ZINC000084921231 569709683 /nfs/dbraw/zinc/70/96/83/569709683.db2.gz IGYSMWKLGOTDAG-UHFFFAOYSA-N -1 0 455.536 2.418 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(Br)cc4)c=3c2=O)cc1 ZINC000100033862 569751652 /nfs/dbraw/zinc/75/16/52/569751652.db2.gz DOYUZMNNPMDUBV-SJORKVTESA-N -1 0 458.272 2.390 50 0 JEAARM O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@@H+]3CCCN(c4ncccn4)CC3)c2c1 ZINC000036352803 569771456 /nfs/dbraw/zinc/77/14/56/569771456.db2.gz CWNWRDILJGXDDA-NRFANRHFSA-N -1 0 466.498 2.099 50 0 JEAARM Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(c3ncc(Br)cn3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036360599 569772733 /nfs/dbraw/zinc/77/27/33/569772733.db2.gz AQAIVJSOQNBPMM-QGZVFWFLSA-N -1 0 474.315 2.377 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(F)c(Cl)c4)c=3c2=O)cc1OC ZINC000101169858 569785870 /nfs/dbraw/zinc/78/58/70/569785870.db2.gz OBGZTMKLXYHPSV-MSOLQXFVSA-N -1 0 461.837 2.428 50 0 JEAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc2c(c1)CCC2 ZINC000101262513 569788284 /nfs/dbraw/zinc/78/82/84/569788284.db2.gz OESYNIITWCCRRI-UXHICEINSA-N -1 0 458.434 2.447 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)c(OC)c1 ZINC000101272570 569788721 /nfs/dbraw/zinc/78/87/21/569788721.db2.gz OEAMWEWOQHOXKL-ZWKOTPCHSA-N -1 0 452.402 2.386 50 0 JEAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc(F)c(F)c1 ZINC000101272392 569788761 /nfs/dbraw/zinc/78/87/61/569788761.db2.gz TXRJTARENTWTHC-IAGOWNOFSA-N -1 0 454.349 2.237 50 0 JEAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c(OC)c1 ZINC000101387703 569795699 /nfs/dbraw/zinc/79/56/99/569795699.db2.gz HZOFMYCUKWCKNO-ZWKOTPCHSA-N -1 0 488.298 2.398 50 0 JEAARM COc1ccc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)c1 ZINC000101389907 569795904 /nfs/dbraw/zinc/79/59/04/569795904.db2.gz UKLHMRXQBWAAJU-QZTJIDSGSA-N -1 0 461.837 2.428 50 0 JEAARM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(-c3cccc(Cl)c3)c2=O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101455905 569797916 /nfs/dbraw/zinc/79/79/16/569797916.db2.gz WMDIZSYASQPQKQ-MRXNPFEDSA-N -1 0 468.853 2.311 50 0 JEAARM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2)c(OC)c1OC ZINC000101762656 569803657 /nfs/dbraw/zinc/80/36/57/569803657.db2.gz RSFSVQDCOBHXDK-AWEZNQCLSA-N -1 0 472.885 2.349 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101893551 569807720 /nfs/dbraw/zinc/80/77/20/569807720.db2.gz PVBZZDAMCKOGOF-ROUUACIJSA-N -1 0 452.402 2.386 50 0 JEAARM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)NCC(F)(F)F)cc3)cc2o1 ZINC000040024730 569814142 /nfs/dbraw/zinc/81/41/42/569814142.db2.gz RSAVRDNKGHJQNB-UHFFFAOYSA-N -1 0 451.404 2.175 50 0 JEAARM CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC1 ZINC000108520962 569859551 /nfs/dbraw/zinc/85/95/51/569859551.db2.gz GDPHYVWXATZNEZ-IOMROCGXSA-N -1 0 495.642 2.152 50 0 JEAARM CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]3[C@H]21 ZINC000245312093 570063731 /nfs/dbraw/zinc/06/37/31/570063731.db2.gz SFLPJKJIDMHNMB-DAYGRLMNSA-N -1 0 466.471 2.261 50 0 JEAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccs3)[C@@H]2C1=O ZINC000245318966 570064098 /nfs/dbraw/zinc/06/40/98/570064098.db2.gz YIMRWTWFPZWXIE-JBMYYUICSA-N -1 0 462.574 2.446 50 0 JEAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccs3)[C@@H]2C1=O ZINC000245318968 570064102 /nfs/dbraw/zinc/06/41/02/570064102.db2.gz YIMRWTWFPZWXIE-MTUFNJOKSA-N -1 0 462.574 2.446 50 0 JEAARM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000252667111 570090982 /nfs/dbraw/zinc/09/09/82/570090982.db2.gz CSPRGWWRNRXUMD-QFIPXVFZSA-N -1 0 496.516 2.401 50 0 JEAARM C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000253611310 570104613 /nfs/dbraw/zinc/10/46/13/570104613.db2.gz ZFFFJLDTCLJDHL-JAURMVPFSA-N -1 0 496.641 2.304 50 0 endogenous,world JEAARM C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000257350672 570153223 /nfs/dbraw/zinc/15/32/23/570153223.db2.gz ZFFFJLDTCLJDHL-OAAHNDCZSA-N -1 0 496.641 2.304 50 0 JEAARM COc1ccc([C@@H](CC(=O)N[C@@H]2CCSC2=O)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263586709 570171899 /nfs/dbraw/zinc/17/18/99/570171899.db2.gz XBVBCMICOWQVPL-ZIAGYGMSSA-N -1 0 463.508 2.350 50 0 biogenic JEAARM COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc(OC)c1OC ZINC000001006981 194002012 /nfs/dbraw/zinc/00/20/12/194002012.db2.gz WHJGKYMUZBYMGY-DOXZYTNZSA-N -1 0 455.389 2.211 50 0 JEAARM CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000001535101 194127519 /nfs/dbraw/zinc/12/75/19/194127519.db2.gz BPRHUIZQVSMCRT-VEUZHWNKSA-N -1 0 481.546 2.402 50 0 fda JEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000001782018 194139229 /nfs/dbraw/zinc/13/92/29/194139229.db2.gz CSPRGWWRNRXUMD-BHSBJAHRSA-N -1 0 496.516 2.401 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cc2)no1 ZINC000003393271 194311606 /nfs/dbraw/zinc/31/16/06/194311606.db2.gz XRYSGPXEEGYFDJ-UHFFFAOYSA-N -1 0 470.916 2.337 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cccc(F)c4)[C@H]3SC2)s1 ZINC000009431574 194776652 /nfs/dbraw/zinc/77/66/52/194776652.db2.gz CEIIZOYRZHHUIO-MLGOLLRUSA-N -1 0 466.541 2.130 50 0 JEAARM Cc1nnc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)[n-]c1=O ZINC000012631231 195063555 /nfs/dbraw/zinc/06/35/55/195063555.db2.gz DJABFHLGFCBFCZ-GFCCVEGCSA-N -1 0 471.992 2.421 50 0 JEAARM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)N2CCN(C(C)=O)CC2)c1 ZINC000012813884 195145764 /nfs/dbraw/zinc/14/57/64/195145764.db2.gz ILKHSIBMRHPQRW-UHFFFAOYSA-N -1 0 451.932 2.454 50 0 JEAARM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000012859197 195158868 /nfs/dbraw/zinc/15/88/68/195158868.db2.gz CMBXFSHNLCONEG-PMACEKPBSA-N -1 0 473.570 2.437 50 0 biogenic JEAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)cc2)n1 ZINC000096437987 130080092 /nfs/dbraw/zinc/08/00/92/130080092.db2.gz ANTWLZRUDAYMAZ-KDURUIRLSA-N -1 0 485.566 2.398 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3CC)c(C(=O)[O-])c2)CC1 ZINC000033260000 519876750 /nfs/dbraw/zinc/87/67/50/519876750.db2.gz OKSRRSZXKQBOGZ-UHFFFAOYSA-N -1 0 488.610 2.396 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000033253279 519876881 /nfs/dbraw/zinc/87/68/81/519876881.db2.gz USXBULIGAKSPNC-UHFFFAOYSA-N -1 0 496.536 2.112 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000033253271 519876889 /nfs/dbraw/zinc/87/68/89/519876889.db2.gz CCCRXRMNRQWIOS-UHFFFAOYSA-N -1 0 474.583 2.142 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000033253273 519876897 /nfs/dbraw/zinc/87/68/97/519876897.db2.gz YMSXTTLXZARJJF-UHFFFAOYSA-N -1 0 488.610 2.451 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1 ZINC000033253181 519877049 /nfs/dbraw/zinc/87/70/49/519877049.db2.gz BMZYAIRRHSIJLW-UHFFFAOYSA-N -1 0 496.536 2.112 50 0 JEAARM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000035397399 520587982 /nfs/dbraw/zinc/58/79/82/520587982.db2.gz DMQVLBOZTLKLOC-UHFFFAOYSA-N -1 0 451.476 2.499 50 0 JEAARM CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CC4)ccc3n2)CC1 ZINC000033260836 520618577 /nfs/dbraw/zinc/61/85/77/520618577.db2.gz KTYXLHSIPXOIGG-UHFFFAOYSA-N -1 0 453.543 2.320 50 0 JEAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(=O)OC)cc1 ZINC000016154466 520807641 /nfs/dbraw/zinc/80/76/41/520807641.db2.gz APHGUKRTXSVBHB-UHFFFAOYSA-N -1 0 486.568 2.322 50 0 JEAARM CCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc4c(c3)OCO4)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000033403022 521036833 /nfs/dbraw/zinc/03/68/33/521036833.db2.gz RJCPMCLIIHOKKB-LPADLIQXSA-N -1 0 466.446 2.116 50 0 JEAARM CCNC(=O)[C@@H](C)NC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(OCC)cc1 ZINC000024833913 521743518 /nfs/dbraw/zinc/74/35/18/521743518.db2.gz ADVWPCDYNFAGFK-CQSZACIVSA-N -1 0 479.555 2.158 50 0 JEAARM COCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000033078778 523894538 /nfs/dbraw/zinc/89/45/38/523894538.db2.gz UZOUTOBVPVETBE-UHFFFAOYSA-N -1 0 474.945 2.175 50 0 JEAARM Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c1 ZINC000033253149 524194071 /nfs/dbraw/zinc/19/40/71/524194071.db2.gz IOZOFCGEZJZXGU-UHFFFAOYSA-N -1 0 488.610 2.449 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCCC(=O)NC(N)=O)nc2c1 ZINC000012508437 524645115 /nfs/dbraw/zinc/64/51/15/524645115.db2.gz YMUULFPYUOGNRS-UHFFFAOYSA-N -1 0 450.498 2.314 50 0 JEAARM CS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1C(=O)[O-] ZINC000033259942 525221870 /nfs/dbraw/zinc/22/18/70/525221870.db2.gz CNXRGRLRMNDMHJ-UHFFFAOYSA-N -1 0 466.947 2.170 50 0 JEAARM O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)N1CCC(n2nnc3c2c(=O)[nH][n-]c3=O)CC1 ZINC000040155299 527148658 /nfs/dbraw/zinc/14/86/58/527148658.db2.gz UJCTYZHILSMCTI-IBGZPJMESA-N -1 0 487.520 2.357 50 0 JEAARM O=C(Cc1csc([N-]S(=O)(=O)c2ccc(F)cc2)n1)N1CCN(c2ccccn2)CC1 ZINC000012324129 527337668 /nfs/dbraw/zinc/33/76/68/527337668.db2.gz JETMSNPOZYKELE-UHFFFAOYSA-N -1 0 461.544 2.369 50 0 JEAARM O=C([O-])/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)[O-])[NH+]3CCN(Cc4cccnc4)CC3)c[nH]c2c1 ZINC000036353984 527544120 /nfs/dbraw/zinc/54/41/20/527544120.db2.gz FGSFSRBTMDTGEO-NFOSPISASA-N -1 0 463.494 2.086 50 0 JEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000002049528 554010094 /nfs/dbraw/zinc/01/00/94/554010094.db2.gz GYDVITGTHKSDSO-LPRAYXGFSA-N -1 0 496.516 2.401 50 0 JEAARM Cc1c2oc3c(c2cc2c(C)c(CCC(=O)NCC(=O)NCC(=O)[O-])c(=O)oc12)CCCC3 ZINC000002107462 554047290 /nfs/dbraw/zinc/04/72/90/554047290.db2.gz AWPZRZQDTVBFRX-UHFFFAOYSA-N -1 0 454.479 2.284 50 0 biogenic JEAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000002663591 554276795 /nfs/dbraw/zinc/27/67/95/554276795.db2.gz FOMKNSSWRIQRKZ-UHFFFAOYSA-N -1 0 461.521 2.396 50 0 JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccccc3)[n-]c2=O)cc1OC ZINC000002712627 554297948 /nfs/dbraw/zinc/29/79/48/554297948.db2.gz KIXBSJJIGISQOY-UHFFFAOYSA-N -1 0 469.523 2.030 50 0 JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCCc3ccccc3)[n-]c2=O)cc1OC ZINC000002712630 554298123 /nfs/dbraw/zinc/29/81/23/554298123.db2.gz DYZMIDCZDNBQPP-UHFFFAOYSA-N -1 0 483.550 2.073 50 0 JEAARM COC(=O)c1ccc(CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[n-]2)o1 ZINC000002712644 554298372 /nfs/dbraw/zinc/29/83/72/554298372.db2.gz RYEPKTDVVQWYHR-UHFFFAOYSA-N -1 0 460.468 2.294 50 0 JEAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4c(F)c(F)cc(F)c4F)c(=O)c2=3)cc1 ZINC000002784510 554343545 /nfs/dbraw/zinc/34/35/45/554343545.db2.gz WYLIDOWQSVYIOH-AEFFLSMTSA-N -1 0 493.373 2.352 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cc4ccc(F)cc4)[C@H]3SC2)s1 ZINC000002803189 554354515 /nfs/dbraw/zinc/35/45/15/554354515.db2.gz NNAZLEQSLPBGME-WMLDXEAASA-N -1 0 480.568 2.059 50 0 JEAARM Cc1c(C)c2c(OCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)cc3c(c2oc1=O)CCC(C)(C)O3 ZINC000008877636 554772940 /nfs/dbraw/zinc/77/29/40/554772940.db2.gz CDKRSRFPTYDWGL-NRFANRHFSA-N -1 0 488.537 2.234 50 0 biogenic JEAARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000009007611 554861045 /nfs/dbraw/zinc/86/10/45/554861045.db2.gz CSPRGWWRNRXUMD-GSERBOKHSA-N -1 0 496.516 2.401 50 0 JEAARM COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCC(=O)N[C@@H](C(=O)[O-])C(C)C)ccc32)cc1 ZINC000009044066 554869794 /nfs/dbraw/zinc/86/97/94/554869794.db2.gz MOGJMKNVKKYBEU-XMMPIXPASA-N -1 0 482.489 2.189 50 0 JEAARM O=C(NC[C@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009203156 554973511 /nfs/dbraw/zinc/97/35/11/554973511.db2.gz CLKUOCUMEDSGJH-QGZVFWFLSA-N -1 0 493.607 2.181 50 0 JEAARM CCOC(=O)C1=C(COC(=O)c2ccccc2[N-]S(C)(=O)=O)NC(=O)N[C@H]1c1ccccc1 ZINC000009217291 554985811 /nfs/dbraw/zinc/98/58/11/554985811.db2.gz RXFJMNKIHPBXTR-IBGZPJMESA-N -1 0 473.507 2.086 50 0 JEAARM COc1ccccc1-n1c(=O)c(Cc2ccccc2)c([O-])nc1SCC(=O)N1CCOCC1 ZINC000009335065 555102496 /nfs/dbraw/zinc/10/24/96/555102496.db2.gz XTNMFDJFGYQSJD-UHFFFAOYSA-N -1 0 467.547 2.488 50 0 JEAARM O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000009366335 555127662 /nfs/dbraw/zinc/12/76/62/555127662.db2.gz FTPVWFRZLFAVSK-UHFFFAOYSA-N -1 0 491.576 2.011 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cnc4sccn4c3=O)cc2)nc(C)n1 ZINC000009381281 555143731 /nfs/dbraw/zinc/14/37/31/555143731.db2.gz MGTDIUGXAMGRML-UHFFFAOYSA-N -1 0 456.509 2.216 50 0 JEAARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)N1CCCCC1 ZINC000009511948 555301356 /nfs/dbraw/zinc/30/13/56/555301356.db2.gz WJJDSMQZYYGFNO-AWEZNQCLSA-N -1 0 472.523 2.215 50 0 JEAARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)N1CCCCC1 ZINC000009511949 555301384 /nfs/dbraw/zinc/30/13/84/555301384.db2.gz WJJDSMQZYYGFNO-CQSZACIVSA-N -1 0 472.523 2.215 50 0 JEAARM CN(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000009662555 555368696 /nfs/dbraw/zinc/36/86/96/555368696.db2.gz SSSVENLQWBZWEP-UHFFFAOYSA-N -1 0 495.970 2.190 50 0 JEAARM 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570099377 /nfs/dbraw/zinc/09/93/77/570099377.db2.gz OGLIWLYSHDLESD-CQSZACIVSA-N -1 0 471.466 2.004 50 0 JEAARM C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000257350674 570153396 /nfs/dbraw/zinc/15/33/96/570153396.db2.gz ZFFFJLDTCLJDHL-YXEYOKRESA-N -1 0 496.641 2.304 50 0 JEAARM COc1ccc([C@@H](CC(=O)N[C@H]2CCSC2=O)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263586707 570171848 /nfs/dbraw/zinc/17/18/48/570171848.db2.gz XBVBCMICOWQVPL-KGLIPLIRSA-N -1 0 463.508 2.350 50 0 biogenic JEAARM Cc1c(C)[n+]([O-])c([C@H](c2cccc(O)c2)c2c([O-])n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 ZINC000263587099 570172098 /nfs/dbraw/zinc/17/20/98/570172098.db2.gz CARDYERFCSLQHH-HXUWFJFHSA-N -1 0 462.506 2.291 50 0 JEAARM Cn1nc(I)cc1C(=O)Oc1cccc([C@H]2N[C@@H](C(=O)[O-])CS2)c1 ZINC000000710689 193902603 /nfs/dbraw/zinc/90/26/03/193902603.db2.gz YJGUVPVWDQFWNH-MFKMUULPSA-N -1 0 459.265 2.032 50 0 JEAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000001105800 194025491 /nfs/dbraw/zinc/02/54/91/194025491.db2.gz UBXBVHWZLLSFDM-UHFFFAOYSA-N -1 0 465.491 2.129 50 0 JEAARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000001782014 194139167 /nfs/dbraw/zinc/13/91/67/194139167.db2.gz CSPRGWWRNRXUMD-LPRAYXGFSA-N -1 0 496.516 2.401 50 0 JEAARM CCn1nc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c2ccccc2c1=O ZINC000002625594 194162747 /nfs/dbraw/zinc/16/27/47/194162747.db2.gz XUZUFLNMDFZRIX-UHFFFAOYSA-N -1 0 450.480 2.260 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCN2CCOCC2)ccc1Cl ZINC000003204768 194238747 /nfs/dbraw/zinc/23/87/47/194238747.db2.gz BMCWYGUNKFQGTI-UHFFFAOYSA-N -1 0 453.948 2.211 50 0 JEAARM CCCC(=O)N[C@@](Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000003991788 194368170 /nfs/dbraw/zinc/36/81/70/194368170.db2.gz RKNSIVLGOUJKML-SFHVURJKSA-N -1 0 489.476 2.427 50 0 JEAARM CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)[O-] ZINC000004301589 194387957 /nfs/dbraw/zinc/38/79/57/194387957.db2.gz QFZFWAIJDQHBNY-QMMLZNLJSA-N -1 0 495.642 2.152 50 0 JEAARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)cc1C(=O)N1CCCC1 ZINC000009191897 194587427 /nfs/dbraw/zinc/58/74/27/194587427.db2.gz HWBWAXIIWLFBDP-UHFFFAOYSA-N -1 0 473.551 2.204 50 0 JEAARM CCOC(=O)c1ccccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(F)c(F)c3)c(=O)c1=2 ZINC000009675234 194881411 /nfs/dbraw/zinc/88/14/11/194881411.db2.gz WRUIBFRMSNSWCK-MSOLQXFVSA-N -1 0 457.393 2.073 50 0 JEAARM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000012660151 195079837 /nfs/dbraw/zinc/07/98/37/195079837.db2.gz QLXOMMQGDJICAR-GGAORHGYSA-N -1 0 494.548 2.347 50 0 biogenic JEAARM NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)[O-] ZINC000020727540 195208077 /nfs/dbraw/zinc/20/80/77/195208077.db2.gz GJYJIOCROWLPGM-CYBMUJFWSA-N -1 0 455.334 2.133 50 0 JEAARM COc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2c1 ZINC000020745910 195215113 /nfs/dbraw/zinc/21/51/13/195215113.db2.gz QHLVINDVXWDUQX-FGZHOGPDSA-N -1 0 451.479 2.286 50 0 JEAARM COc1c2c(cc3c1[C@H](c1c([O-])n(C)c(=O)n(-c4ccc(Cl)cc4)c1=O)N(C)CC3)OCO2 ZINC000020756730 195215895 /nfs/dbraw/zinc/21/58/95/195215895.db2.gz DNGUCXIXYNYDMS-GOSISDBHSA-N -1 0 471.897 2.210 50 0 biogenic JEAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)n1 ZINC000096437988 130080064 /nfs/dbraw/zinc/08/00/64/130080064.db2.gz ANTWLZRUDAYMAZ-OALUTQOASA-N -1 0 485.566 2.398 50 0 JEAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2)CC1 ZINC000033253302 518730830 /nfs/dbraw/zinc/73/08/30/518730830.db2.gz DRIVGETUIVFQCK-UHFFFAOYSA-N -1 0 474.583 2.222 50 0 JEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccccc4C)o3)[C@H]2SC1 ZINC000008927971 519755634 /nfs/dbraw/zinc/75/56/34/519755634.db2.gz PESZUDCGCBVAIY-PGRDOPGGSA-N -1 0 486.502 2.082 50 0 JEAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCC4)ccc3n2)CC1 ZINC000033260880 519876712 /nfs/dbraw/zinc/87/67/12/519876712.db2.gz KMFOSDFRRCYONL-UHFFFAOYSA-N -1 0 453.543 2.320 50 0 JEAARM CCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(CC(=O)Nc2cccc(C)c2)CC1 ZINC000033253297 521684576 /nfs/dbraw/zinc/68/45/76/521684576.db2.gz IWSVDVMSDKJSML-UHFFFAOYSA-N -1 0 460.556 2.216 50 0 JEAARM COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c1=O)N(C)CC3)OCO2 ZINC000020412311 521888998 /nfs/dbraw/zinc/88/89/98/521888998.db2.gz SJAKYYQBNZKBOE-KRWDZBQOSA-N -1 0 457.870 2.199 50 0 biogenic JEAARM Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NCC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259955 525606444 /nfs/dbraw/zinc/60/64/44/525606444.db2.gz ILGUTNFYDMKFFX-UHFFFAOYSA-N -1 0 488.610 2.388 50 0 JEAARM CSC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000008972260 525701604 /nfs/dbraw/zinc/70/16/04/525701604.db2.gz SDWVSIFDQKGCHO-RBUKOAKNSA-N -1 0 466.519 2.300 50 0 biogenic JEAARM O=C(c1ccco1)N1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(C[C@@H]2CCCO2)c3=O)CC1 ZINC000008662224 526829956 /nfs/dbraw/zinc/82/99/56/526829956.db2.gz UGFADGUBYSQYNU-INIZCTEOSA-N -1 0 468.535 2.429 50 0 JEAARM O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000002191251 527007145 /nfs/dbraw/zinc/00/71/45/527007145.db2.gz FLEYKLMHDOQYAU-UHFFFAOYSA-N -1 0 451.551 2.497 50 0 JEAARM Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1nn(C)cc1I)CCCC3 ZINC000002749419 527206941 /nfs/dbraw/zinc/20/69/41/527206941.db2.gz ILNKOUOTYVRVRA-UHFFFAOYSA-N -1 0 469.308 2.367 50 0 JEAARM O=C(NCCCN1CCOCC1)C1(c2ccc([N-]S(=O)(=O)c3ccccc3F)cc2)CC1 ZINC000033115441 527669654 /nfs/dbraw/zinc/66/96/54/527669654.db2.gz GLUATVONEAZEKK-UHFFFAOYSA-N -1 0 461.559 2.497 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)nc21 ZINC000000720914 553772490 /nfs/dbraw/zinc/77/24/90/553772490.db2.gz KKYNZQLSWIDACW-UHFFFAOYSA-N -1 0 468.539 2.037 50 0 JEAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)n1 ZINC000000904540 553837184 /nfs/dbraw/zinc/83/71/84/553837184.db2.gz PSOPNQYXFUBXEI-UHFFFAOYSA-N -1 0 464.507 2.243 50 0 JEAARM COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000002089465 554034119 /nfs/dbraw/zinc/03/41/19/554034119.db2.gz VRHDZGDUAKOJQD-DZZSIBQASA-N -1 0 457.414 2.218 50 0 JEAARM COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)ccc32)cc1 ZINC000002125751 554058242 /nfs/dbraw/zinc/05/82/42/554058242.db2.gz MOGJMKNVKKYBEU-DEOSSOPVSA-N -1 0 482.489 2.189 50 0 biogenic JEAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1 ZINC000002145505 554065946 /nfs/dbraw/zinc/06/59/46/554065946.db2.gz AHHISOOOJPAYES-UHFFFAOYSA-N -1 0 486.369 2.166 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)cc21 ZINC000002482400 554226073 /nfs/dbraw/zinc/22/60/73/554226073.db2.gz ZOZSAMFREJOYJX-UHFFFAOYSA-N -1 0 489.525 2.378 50 0 JEAARM CN(C)c1cccc2c1cccc2S(=O)(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002516135 554232046 /nfs/dbraw/zinc/23/20/46/554232046.db2.gz IXTSSRFZPQPHIE-NRFANRHFSA-N -1 0 494.573 2.478 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc(F)cc4F)[C@@H]3SC2)s1 ZINC000002803258 554354662 /nfs/dbraw/zinc/35/46/62/554354662.db2.gz GLHUPJWYZGHKFR-WBMJQRKESA-N -1 0 484.531 2.269 50 0 JEAARM CC(=O)NC1C(=O)N=C(SCC(=O)Nc2nnc(SCc3ccccc3)s2)N=C1[O-] ZINC000002862115 554388904 /nfs/dbraw/zinc/38/89/04/554388904.db2.gz WXGWNUUVLVEQFD-UHFFFAOYSA-N -1 0 464.554 2.309 50 0 JEAARM C[C@H]1C[C@@H]2[C@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000003977782 554471877 /nfs/dbraw/zinc/47/18/77/554471877.db2.gz IMBXEJJVJRTNOW-XHRAYFJESA-N -1 0 474.550 2.219 50 0 JEAARM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C(NCCCN2CCOCC2)Nc2ccccc2)C1=O ZINC000008777863 554674998 /nfs/dbraw/zinc/67/49/98/554674998.db2.gz XZAIHATWILVUCI-FCQUAONHSA-N -1 0 493.564 2.304 50 0 JEAARM COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2=O)cc1 ZINC000008783508 554680246 /nfs/dbraw/zinc/68/02/46/554680246.db2.gz GCVJLKCZVMSPGT-OAHLLOKOSA-N -1 0 467.507 2.278 50 0 JEAARM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C)C(=O)[O-])CC1 ZINC000008790303 554683598 /nfs/dbraw/zinc/68/35/98/554683598.db2.gz AAMBWUDHMWGQJO-LMPOIIKSSA-N -1 0 459.609 2.145 50 0 JEAARM CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)n1 ZINC000008845852 554743944 /nfs/dbraw/zinc/74/39/44/554743944.db2.gz ZEMOLIFWVRTMMF-UHFFFAOYSA-N -1 0 496.958 2.075 50 0 JEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccccc4C)o3)[C@@H]2SC1 ZINC000008927976 554825704 /nfs/dbraw/zinc/82/57/04/554825704.db2.gz PESZUDCGCBVAIY-GCJKJVERSA-N -1 0 486.502 2.082 50 0 JEAARM CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)[O-] ZINC000008994703 554854607 /nfs/dbraw/zinc/85/46/07/554854607.db2.gz SPAIHKGGLOXHPM-TYCQWZJGSA-N -1 0 494.548 2.006 50 0 biogenic JEAARM O=C([O-])C=CC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000009013860 554865274 /nfs/dbraw/zinc/86/52/74/554865274.db2.gz POSBQVSFOPFNEA-FYCOFBDGSA-N -1 0 456.838 2.370 50 0 JEAARM O=C1[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@@H]32)C(=O)N1CCc1ccccc1 ZINC000009109782 554898088 /nfs/dbraw/zinc/89/80/88/554898088.db2.gz CLZFNFFFJBOKQT-HRFSGMKKSA-N -1 0 485.544 2.307 50 0 JEAARM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc21 ZINC000009153232 554942424 /nfs/dbraw/zinc/94/24/24/554942424.db2.gz PVQPAVSPWFATLU-UHFFFAOYSA-N -1 0 452.510 2.116 50 0 JEAARM COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009191838 554964241 /nfs/dbraw/zinc/96/42/41/554964241.db2.gz ZRLOPWWEHVBAGD-UHFFFAOYSA-N -1 0 468.553 2.442 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@@H]3CCCO3)c2c1 ZINC000009217408 554986103 /nfs/dbraw/zinc/98/61/03/554986103.db2.gz SGZOFUORHPATRG-AWEZNQCLSA-N -1 0 457.508 2.246 50 0 JEAARM O=c1[nH]c([O-])c([C@H]2c3ccccc3Oc3[nH]c(=O)n(-c4ccccc4)c(=O)c32)c(=O)n1-c1ccccc1 ZINC000009235680 555009646 /nfs/dbraw/zinc/00/96/46/555009646.db2.gz PCPXIEKNSOKNRZ-LJQANCHMSA-N -1 0 494.463 2.357 50 0 JEAARM O=C([O-])[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)c1ccc(O)cc1 ZINC000009332133 555101391 /nfs/dbraw/zinc/10/13/91/555101391.db2.gz QSBFLXGGQNUKMX-LEWJYISDSA-N -1 0 459.458 2.121 50 0 biogenic JEAARM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2Cl)cc1 ZINC000009444298 555217357 /nfs/dbraw/zinc/21/73/57/555217357.db2.gz WYAZOBVVBRVGQJ-UHFFFAOYSA-N -1 0 451.932 2.454 50 0 JEAARM CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NC[C@H]3CCCO3)c(O)c2c1 ZINC000009490560 555266357 /nfs/dbraw/zinc/26/63/57/555266357.db2.gz BEBHVYWAGVYDQP-MRXNPFEDSA-N -1 0 459.499 2.401 50 0 JEAARM CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000009511951 555301350 /nfs/dbraw/zinc/30/13/50/555301350.db2.gz VMKVELYXMZRION-UHFFFAOYSA-N -1 0 459.615 2.416 50 0 JEAARM Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCN(c4ccccc4)CC3)[n-]c2=O)cc1 ZINC000009518120 555312253 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ZTAYAEAYNUMWIK-NRFANRHFSA-N -1 0 460.490 2.278 50 0 biogenic JEAARM CC(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)Oc2ccccc21 ZINC000009915517 195022864 /nfs/dbraw/zinc/02/28/64/195022864.db2.gz QDJKOVGMBPXXEO-IBGZPJMESA-N -1 0 453.480 2.030 50 0 JEAARM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000012660148 195079883 /nfs/dbraw/zinc/07/98/83/195079883.db2.gz QLXOMMQGDJICAR-GMAHTHKFSA-N -1 0 494.548 2.347 50 0 biogenic JEAARM CC(C)[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]2c3ccccc3C(=O)N21)C(=O)N[C@H](C)C(=O)[O-] ZINC000012884886 195170160 /nfs/dbraw/zinc/17/01/60/195170160.db2.gz WPMOEVMARARLFO-UYILYCRRSA-N -1 0 488.544 2.368 50 0 biogenic JEAARM CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000012889537 195172144 /nfs/dbraw/zinc/17/21/44/195172144.db2.gz YNLIGDIBUQNPDZ-MSOLQXFVSA-N -1 0 470.551 2.089 50 0 biogenic JEAARM CSCC[C@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012864936 195161288 /nfs/dbraw/zinc/16/12/88/195161288.db2.gz ACFPYANAMJFCKM-HOTGVXAUSA-N -1 0 491.676 2.194 50 0 biogenic JEAARM COc1c2c(cc3c1[C@@H](c1c([O-])n(C)c(=O)n(-c4ccc(Cl)cc4)c1=O)N(C)CC3)OCO2 ZINC000020756735 195215836 /nfs/dbraw/zinc/21/58/36/195215836.db2.gz DNGUCXIXYNYDMS-SFHVURJKSA-N -1 0 471.897 2.210 50 0 biogenic JEAARM COCCCn1c(=O)c2ccc(C(=O)N3CCNC(=O)[C@H]3c3ccccc3)cc2[n-]c1=S ZINC000058152963 195367106 /nfs/dbraw/zinc/36/71/06/195367106.db2.gz GCZZLKIQAPWZDH-LJQANCHMSA-N -1 0 452.536 2.035 50 0 JEAARM COCCCn1c(=O)c2ccc(C(=O)N3CCNC(=O)[C@@H]3c3ccccc3)cc2[n-]c1=S ZINC000058152961 195367129 /nfs/dbraw/zinc/36/71/29/195367129.db2.gz GCZZLKIQAPWZDH-IBGZPJMESA-N -1 0 452.536 2.035 50 0 JEAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033253209 518728913 /nfs/dbraw/zinc/72/89/13/518728913.db2.gz GDDNTSIPDDCCLW-UHFFFAOYSA-N -1 0 492.573 2.361 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])CC1 ZINC000033253173 519876778 /nfs/dbraw/zinc/87/67/78/519876778.db2.gz CHNZXRMNMXZICA-UHFFFAOYSA-N -1 0 488.610 2.451 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(CC)cc2)CC1 ZINC000033253276 519877080 /nfs/dbraw/zinc/87/70/80/519877080.db2.gz FXMJDZHLJCNMAT-UHFFFAOYSA-N -1 0 488.610 2.396 50 0 JEAARM CCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000033253260 520617442 /nfs/dbraw/zinc/61/74/42/520617442.db2.gz NZNVWACBMNKZQN-UHFFFAOYSA-N -1 0 492.573 2.363 50 0 JEAARM CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3cccc(C)c3)CC2)c(C(=O)[O-])c1 ZINC000033253203 521684846 /nfs/dbraw/zinc/68/48/46/521684846.db2.gz RKBPFOCCQPJRKE-UHFFFAOYSA-N -1 0 460.556 2.216 50 0 JEAARM CCc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)C)CC2)cc1 ZINC000033253252 524016755 /nfs/dbraw/zinc/01/67/55/524016755.db2.gz WVDUTNWIYAEHMX-UHFFFAOYSA-N -1 0 488.610 2.395 50 0 JEAARM CCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259979 524017425 /nfs/dbraw/zinc/01/74/25/524017425.db2.gz IQLCNHMWBMERPO-UHFFFAOYSA-N -1 0 488.610 2.395 50 0 JEAARM COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(C(C)=O)c1 ZINC000013690458 524396032 /nfs/dbraw/zinc/39/60/32/524396032.db2.gz AKYDFHZQNCMWOU-LBPRGKRZSA-N -1 0 452.510 2.011 50 0 JEAARM Cc1cccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)C)CC2)c1 ZINC000033253257 524808009 /nfs/dbraw/zinc/80/80/09/524808009.db2.gz MCAPAFANFGTFAV-UHFFFAOYSA-N -1 0 474.583 2.141 50 0 JEAARM CSCC[C@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008917824 525587732 /nfs/dbraw/zinc/58/77/32/525587732.db2.gz PLMUEMKMNVFUJT-IRXDYDNUSA-N -1 0 473.636 2.487 50 0 biogenic JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(F)cc4F)[C@@H]3SC2)s1 ZINC000002803256 526382620 /nfs/dbraw/zinc/38/26/20/526382620.db2.gz GLHUPJWYZGHKFR-LRDDRELGSA-N -1 0 484.531 2.269 50 0 JEAARM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C2(C(=O)NCCCN3CCCC3=O)CC2)cc1 ZINC000021663703 526557287 /nfs/dbraw/zinc/55/72/87/526557287.db2.gz ZOBMFMRQYKEJCO-UHFFFAOYSA-N -1 0 460.556 2.253 50 0 JEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 ZINC000009190940 527257679 /nfs/dbraw/zinc/25/76/79/527257679.db2.gz SQCNUZMDEDBBJO-QGZVFWFLSA-N -1 0 483.525 2.446 50 0 JEAARM O=C([O-])CNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(I)cc1 ZINC000016193534 527611502 /nfs/dbraw/zinc/61/15/02/527611502.db2.gz FYRHEWUORNHSFD-XNTDXEJSSA-N -1 0 450.232 2.263 50 0 JEAARM O=C([O-])Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1 ZINC000043195878 527643227 /nfs/dbraw/zinc/64/32/27/527643227.db2.gz UJEAABFSXKCSGI-UHFFFAOYSA-N -1 0 467.255 2.362 50 0 investigational JEAARM COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)cc1 ZINC000000669808 553744415 /nfs/dbraw/zinc/74/44/15/553744415.db2.gz DFNNPNCKXDEDKL-UHFFFAOYSA-N -1 0 458.496 2.484 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)nc(OC)n1 ZINC000000954842 553882883 /nfs/dbraw/zinc/88/28/83/553882883.db2.gz RCNOEOXBEDGEEC-UHFFFAOYSA-N -1 0 472.479 2.318 50 0 JEAARM C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@]12C ZINC000253611314 574421688 /nfs/dbraw/zinc/42/16/88/574421688.db2.gz ZFFFJLDTCLJDHL-XATBFFJISA-N -1 0 496.641 2.304 50 0 endogenous,world JEAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)n1 ZINC000002709343 554297014 /nfs/dbraw/zinc/29/70/14/554297014.db2.gz KPKDLTKQGMRHBO-UHFFFAOYSA-N -1 0 465.491 2.492 50 0 JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCc4ccccc43)[n-]c2=O)cc1OC ZINC000002712593 554298069 /nfs/dbraw/zinc/29/80/69/554298069.db2.gz DWIXHYWRKSHRNX-UHFFFAOYSA-N -1 0 481.534 2.303 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc(F)cc4)[C@@H]3SC2)s1 ZINC000002803248 554354608 /nfs/dbraw/zinc/35/46/08/554354608.db2.gz FYUYXOOXBHSMOD-WBMJQRKESA-N -1 0 466.541 2.130 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cc4ccc(F)cc4)[C@@H]3SC2)s1 ZINC000002803188 554354650 /nfs/dbraw/zinc/35/46/50/554354650.db2.gz NNAZLEQSLPBGME-YOEHRIQHSA-N -1 0 480.568 2.059 50 0 JEAARM CCn1ncc([N-]S(=O)(=O)c2c(C)nn(C(F)F)c2C)c1C(=O)Nc1cnn(C)c1C ZINC000002804634 554355520 /nfs/dbraw/zinc/35/55/20/554355520.db2.gz QYTRVFXLQRTYMQ-UHFFFAOYSA-N -1 0 456.479 2.206 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccccc4C)[C@@H]3SC2)s1 ZINC000002805589 554356085 /nfs/dbraw/zinc/35/60/85/554356085.db2.gz WMJNLXQKEXPOMY-DYVFJYSZSA-N -1 0 462.578 2.299 50 0 JEAARM CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000002899413 554410040 /nfs/dbraw/zinc/41/00/40/554410040.db2.gz HBFBNCZNHQYHHR-UHFFFAOYSA-N -1 0 466.566 2.447 50 0 JEAARM COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2[n-]c1=S ZINC000003051836 554424108 /nfs/dbraw/zinc/42/41/08/554424108.db2.gz VFCQERCLZYUJBZ-UHFFFAOYSA-N -1 0 452.536 2.080 50 0 JEAARM Cn1nc(I)cc1C(=O)Oc1cccc([C@@H]2N[C@@H](C(=O)[O-])CS2)c1 ZINC000008782766 554679843 /nfs/dbraw/zinc/67/98/43/554679843.db2.gz YJGUVPVWDQFWNH-ZWNOBZJWSA-N -1 0 459.265 2.032 50 0 JEAARM COCCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccccc2OC)c1 ZINC000008826145 554715369 /nfs/dbraw/zinc/71/53/69/554715369.db2.gz AHDWXEHEXOBQJK-UHFFFAOYSA-N -1 0 480.612 2.265 50 0 JEAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccccc4C)o3)[C@@H]2SC1 ZINC000008927974 554825708 /nfs/dbraw/zinc/82/57/08/554825708.db2.gz PESZUDCGCBVAIY-AVRDEDQJSA-N -1 0 486.502 2.082 50 0 JEAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@H]3CCCO3)c2c1 ZINC000009217409 554986055 /nfs/dbraw/zinc/98/60/55/554986055.db2.gz SGZOFUORHPATRG-CQSZACIVSA-N -1 0 457.508 2.246 50 0 JEAARM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000009220127 554989377 /nfs/dbraw/zinc/98/93/77/554989377.db2.gz YMKWFSRWHBNPMQ-UHFFFAOYSA-N -1 0 481.552 2.495 50 0 JEAARM O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000009222728 554992374 /nfs/dbraw/zinc/99/23/74/554992374.db2.gz GNIDDTUFLMCORP-UHFFFAOYSA-N -1 0 463.541 2.137 50 0 JEAARM 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496.641 2.304 50 0 endogenous,world JEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(C)=O)cc4)CC3)nc21 ZINC000002338216 554154980 /nfs/dbraw/zinc/15/49/80/554154980.db2.gz MURIJMQRTJNFCC-UHFFFAOYSA-N -1 0 480.550 2.231 50 0 JEAARM COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2C)cc1OC ZINC000002841191 554373003 /nfs/dbraw/zinc/37/30/03/554373003.db2.gz HQRQCHNQHYBFDX-UHFFFAOYSA-N -1 0 485.522 2.191 50 0 JEAARM CCOCCCn1c(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2[n-]c1=S ZINC000002973345 554414436 /nfs/dbraw/zinc/41/44/36/554414436.db2.gz SVZBRBAEGCCREQ-UHFFFAOYSA-N -1 0 470.551 2.303 50 0 JEAARM O=C(c1ccc2c(c1)[n-]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O)N1CCC2(CC1)OCCO2 ZINC000003051989 554424786 /nfs/dbraw/zinc/42/47/86/554424786.db2.gz WPTFCTBFOOQKHH-UHFFFAOYSA-N -1 0 481.530 2.441 50 0 JEAARM COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)n2C)cc1OC ZINC000008400817 554576220 /nfs/dbraw/zinc/57/62/20/554576220.db2.gz AOFBSYNIZCLLKP-UHFFFAOYSA-N -1 0 485.522 2.191 50 0 JEAARM 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COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3s2)cc1 ZINC000013691422 555585931 /nfs/dbraw/zinc/58/59/31/555585931.db2.gz BZVNDXCTZAUVPO-UHFFFAOYSA-N -1 0 474.564 2.410 50 0 JEAARM Cc1c(OCC(=O)NCCCC(=O)N[C@H](C(=O)[O-])C(C)C)ccc2c3c(c(=O)oc12)CCCC3 ZINC000011866882 555842824 /nfs/dbraw/zinc/84/28/24/555842824.db2.gz LJPGJXJDGDUYMZ-QFIPXVFZSA-N -1 0 472.538 2.481 50 0 JEAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)c1 ZINC000011906650 555854402 /nfs/dbraw/zinc/85/44/02/555854402.db2.gz BJRVGWZCXXBCMJ-UHFFFAOYSA-N -1 0 456.542 2.443 50 0 JEAARM COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000011906685 555854887 /nfs/dbraw/zinc/85/48/87/555854887.db2.gz WNUTYHOSAGEYQF-UHFFFAOYSA-N -1 0 454.526 2.197 50 0 JEAARM COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1N1CCOCC1 ZINC000011906673 555854964 /nfs/dbraw/zinc/85/49/64/555854964.db2.gz FUOQAWJBMFXDQF-UHFFFAOYSA-N -1 0 481.596 2.263 50 0 JEAARM COC(=O)c1sccc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)NCc2ccco2)c1 ZINC000022021281 555862845 /nfs/dbraw/zinc/86/28/45/555862845.db2.gz BUZSILCPQBYQEU-UHFFFAOYSA-N -1 0 456.523 2.407 50 0 JEAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 ZINC000012180268 555934685 /nfs/dbraw/zinc/93/46/85/555934685.db2.gz PSHGHCCKPCZZLH-HNNXBMFYSA-N -1 0 450.904 2.092 50 0 JEAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)N1CCN(Cc3ccccc3)CC1)c2=O ZINC000012415792 555977175 /nfs/dbraw/zinc/97/71/75/555977175.db2.gz YCGVVVZPGBGXRC-UHFFFAOYSA-N -1 0 452.536 2.190 50 0 JEAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1 ZINC000015734339 555979850 /nfs/dbraw/zinc/97/98/50/555979850.db2.gz MOGSVUMSRQGJII-UHFFFAOYSA-N -1 0 488.566 2.046 50 0 JEAARM CCC(=O)N1N=C(c2c([O-])n(C)c(=S)n(C)c2=O)C[C@H]1c1ccc(OC)c(OC)c1OC ZINC000015834879 556020070 /nfs/dbraw/zinc/02/00/70/556020070.db2.gz YSZRBAINEZRFFA-ZDUSSCGKSA-N -1 0 462.528 2.272 50 0 JEAARM O=C(NCc1ccc2c(c1)OCO2)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000012557249 556044936 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C[C@H](Sc1nnc2ccccn21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000012631178 195063606 /nfs/dbraw/zinc/06/36/06/195063606.db2.gz WXYZDQIGPZTXFA-ZDUSSCGKSA-N -1 0 455.525 2.439 50 0 JEAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000012660405 195080327 /nfs/dbraw/zinc/08/03/27/195080327.db2.gz DTTZIOJYDSISDA-FGZHOGPDSA-N -1 0 492.532 2.197 50 0 biogenic JEAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000012660404 195080415 /nfs/dbraw/zinc/08/04/15/195080415.db2.gz DTTZIOJYDSISDA-VXKWHMMOSA-N -1 0 492.532 2.197 50 0 biogenic JEAARM COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3(C(=O)[O-])CCCCC3)CC2)cc1OC ZINC000012688638 195087104 /nfs/dbraw/zinc/08/71/04/195087104.db2.gz XZMHBKNMHWQSRJ-UHFFFAOYSA-N -1 0 454.545 2.008 50 0 JEAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CSC)C(=O)[O-])CC1 ZINC000012866068 195161441 /nfs/dbraw/zinc/16/14/41/195161441.db2.gz FGQBGZFYQOMXDI-KBMXLJTQSA-N -1 0 459.609 2.097 50 0 biogenic JEAARM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])CC1 ZINC000012870290 195163180 /nfs/dbraw/zinc/16/31/80/195163180.db2.gz YRISQNLHXDSCCT-PMACEKPBSA-N -1 0 491.585 2.292 50 0 biogenic JEAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000012889704 195172278 /nfs/dbraw/zinc/17/22/78/195172278.db2.gz YNLIGDIBUQNPDZ-ROUUACIJSA-N -1 0 470.551 2.089 50 0 biogenic JEAARM COc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2c1 ZINC000020745911 195215053 /nfs/dbraw/zinc/21/50/53/195215053.db2.gz QHLVINDVXWDUQX-YADHBBJMSA-N -1 0 451.479 2.286 50 0 JEAARM COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2cc(F)cc(N3CCOCC3)c2)c1 ZINC000058191417 195372621 /nfs/dbraw/zinc/37/26/21/195372621.db2.gz FWTSKFYMHLQIHF-UHFFFAOYSA-N -1 0 452.460 2.036 50 0 JEAARM O=C(CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1 ZINC000096300420 130053947 /nfs/dbraw/zinc/05/39/47/130053947.db2.gz UHHPZYDYILXKSC-IYBDPMFKSA-N -1 0 491.957 2.435 50 0 JEAARM COC(=O)CN1C(=O)S/C(=C\c2cc(OC)c(OCC(=O)[O-])cc2Br)C1=O ZINC000096466348 130095326 /nfs/dbraw/zinc/09/53/26/130095326.db2.gz UFBZAUXNXUIWCF-QCDXTXTGSA-N -1 0 460.258 2.130 50 0 JEAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4c(F)c(F)cc(F)c4F)c(=O)c2=3)cc1 ZINC000102846570 130322044 /nfs/dbraw/zinc/32/20/44/130322044.db2.gz WYLIDOWQSVYIOH-SJLPKXTDSA-N -1 0 493.373 2.352 50 0 JEAARM CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCC4)ccc3n2)CC1 ZINC000033260879 519707164 /nfs/dbraw/zinc/70/71/64/519707164.db2.gz LZFHFHJLIBVPNU-UHFFFAOYSA-N -1 0 453.543 2.318 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2C(=O)[O-])CC1 ZINC000033253174 519876685 /nfs/dbraw/zinc/87/66/85/519876685.db2.gz JRLRNEYAKFMION-UHFFFAOYSA-N -1 0 488.610 2.451 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2C(=O)[O-])CC1 ZINC000033253175 519876962 /nfs/dbraw/zinc/87/69/62/519876962.db2.gz PGQNROSBFRMRET-UHFFFAOYSA-N -1 0 488.610 2.451 50 0 JEAARM CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)c1 ZINC000012411662 520808415 /nfs/dbraw/zinc/80/84/15/520808415.db2.gz LUXSACJKQGZSAQ-UHFFFAOYSA-N -1 0 471.582 2.430 50 0 JEAARM CCOC(=O)N1CCN([C@@H](c2sc3ncnn3c2[O-])c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000022609998 520959931 /nfs/dbraw/zinc/95/99/31/520959931.db2.gz BUZMUAOCVHWGTR-MRXNPFEDSA-N -1 0 477.543 2.386 50 0 JEAARM CCOC(=O)N1CCN([C@H](c2sc3ncnn3c2[O-])c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000022609994 520962268 /nfs/dbraw/zinc/96/22/68/520962268.db2.gz BUZMUAOCVHWGTR-INIZCTEOSA-N -1 0 477.543 2.386 50 0 JEAARM CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C(=O)[O-])c1 ZINC000033253206 521685004 /nfs/dbraw/zinc/68/50/04/521685004.db2.gz NZDHWWYFLASIBK-UHFFFAOYSA-N -1 0 464.519 2.046 50 0 JEAARM CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1C(=O)[O-] ZINC000033259903 521685355 /nfs/dbraw/zinc/68/53/55/521685355.db2.gz QSOUNFYUJRYYIU-UHFFFAOYSA-N -1 0 460.556 2.216 50 0 JEAARM CC[C@H](NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000013591164 522375424 /nfs/dbraw/zinc/37/54/24/522375424.db2.gz KHSHYEPJZDEVFB-IBGZPJMESA-N -1 0 458.511 2.261 50 0 JEAARM COc1ccc(-n2nnnc2SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000013415349 523356238 /nfs/dbraw/zinc/35/62/38/523356238.db2.gz IARAWZNQPGMLOL-GOSISDBHSA-N -1 0 452.496 2.056 50 0 JEAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)OCc3ccccc3)[n-]c2=O)cc1OC ZINC000002712659 523740873 /nfs/dbraw/zinc/74/08/73/523740873.db2.gz HHTHXAHOZRHCRJ-UHFFFAOYSA-N -1 0 470.507 2.457 50 0 JEAARM Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)C)CC3)cc2C(=O)[O-])c1 ZINC000033259959 524195937 /nfs/dbraw/zinc/19/59/37/524195937.db2.gz MDNFQBJAONMJOM-UHFFFAOYSA-N -1 0 488.610 2.449 50 0 JEAARM Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CC(=O)NC(C)C)CC2)c(C)c1 ZINC000033253250 525595178 /nfs/dbraw/zinc/59/51/78/525595178.db2.gz HIEJHMUJGMDGOR-UHFFFAOYSA-N -1 0 488.610 2.449 50 0 JEAARM C[C@H](Sc1ccc(NC(=O)CCC(=O)[O-])cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000022532174 525990226 /nfs/dbraw/zinc/99/02/26/525990226.db2.gz GBXVPJMFBSEPON-LBPRGKRZSA-N -1 0 451.526 2.257 50 0 JEAARM O=C([O-])c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCN(CC(=O)N2CCCC2)CC1 ZINC000033253184 526352530 /nfs/dbraw/zinc/35/25/30/526352530.db2.gz GWJKQVSPZZNLJA-UHFFFAOYSA-N -1 0 490.557 2.069 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4c(F)cccc4F)[C@H]3SC2)s1 ZINC000002785590 526383084 /nfs/dbraw/zinc/38/30/84/526383084.db2.gz GSECOADNDUSKQI-BLLLJJGKSA-N -1 0 484.531 2.269 50 0 JEAARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc(OC)c1O ZINC000000706292 553763815 /nfs/dbraw/zinc/76/38/15/553763815.db2.gz OIXZOMDOGVSPHT-NTUHNPAUSA-N -1 0 466.231 2.475 50 0 JEAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)nc(OC)n1 ZINC000002071362 554022179 /nfs/dbraw/zinc/02/21/79/554022179.db2.gz QYJVFVJLEVRJOP-UHFFFAOYSA-N -1 0 463.497 2.014 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C)cc4)CC3)nc21 ZINC000002329562 554150785 /nfs/dbraw/zinc/15/07/85/554150785.db2.gz HBJSEDNMLHOIOR-UHFFFAOYSA-N -1 0 452.540 2.337 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccnc4)CC3)cc21 ZINC000002746846 554324621 /nfs/dbraw/zinc/32/46/21/554324621.db2.gz MVQBZPWHTMOUKJ-UHFFFAOYSA-N -1 0 483.525 2.091 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4c(F)cccc4F)[C@@H]3SC2)s1 ZINC000002785589 554344108 /nfs/dbraw/zinc/34/41/08/554344108.db2.gz GSECOADNDUSKQI-LRDDRELGSA-N -1 0 484.531 2.269 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(F)cc4F)[C@H]3SC2)s1 ZINC000002803257 554354607 /nfs/dbraw/zinc/35/46/07/554354607.db2.gz GLHUPJWYZGHKFR-BLLLJJGKSA-N -1 0 484.531 2.269 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cccc(F)c4F)[C@@H]3SC2)s1 ZINC000002805606 554356369 /nfs/dbraw/zinc/35/63/69/554356369.db2.gz JNUCJGIZYXZFRX-LRDDRELGSA-N -1 0 484.531 2.269 50 0 JEAARM CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000002820884 554364483 /nfs/dbraw/zinc/36/44/83/554364483.db2.gz MQHZDMVKKFGZOQ-UHFFFAOYSA-N -1 0 461.525 2.345 50 0 JEAARM COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1Br ZINC000002826434 554366333 /nfs/dbraw/zinc/36/63/33/554366333.db2.gz MPPGKEDDQVHPEQ-UHFFFAOYSA-N -1 0 486.369 2.409 50 0 JEAARM O=C(CCCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(c2ccccn2)CC1 ZINC000002975283 554415299 /nfs/dbraw/zinc/41/52/99/554415299.db2.gz ZIKBBCZGTZVYOB-UHFFFAOYSA-N -1 0 453.524 2.312 50 0 JEAARM CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000008876735 554771887 /nfs/dbraw/zinc/77/18/87/554771887.db2.gz UNYXUWKZLGLQBX-OALUTQOASA-N -1 0 452.511 2.382 50 0 biogenic JEAARM CCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)cc3)C(=O)C=CC(=O)[O-])C2=O)cc1 ZINC000008927621 554825006 /nfs/dbraw/zinc/82/50/06/554825006.db2.gz CHJDPRLOXXKIBX-IWGBCORSSA-N -1 0 466.490 2.438 50 0 JEAARM O=C([O-])c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1 ZINC000009126894 554921526 /nfs/dbraw/zinc/92/15/26/554921526.db2.gz INCAVJOVYIYBIW-UHFFFAOYSA-N -1 0 451.526 2.436 50 0 JEAARM COc1cc(C2=NO[C@@](CC(=O)[O-])(C(=O)Nc3ccc(C)cc3C)C2)ccc1OCC(N)=O ZINC000009130109 554929033 /nfs/dbraw/zinc/92/90/33/554929033.db2.gz YVFZVRSDMRMQMK-QHCPKHFHSA-N -1 0 455.467 2.153 50 0 JEAARM CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)[O-] ZINC000009144689 554936364 /nfs/dbraw/zinc/93/63/64/554936364.db2.gz JPPMVSNCFXDOJX-RUQCIRRVSA-N -1 0 471.506 2.405 50 0 JEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O ZINC000009410910 555177791 /nfs/dbraw/zinc/17/77/91/555177791.db2.gz UHHHIAKKHCNFLB-UHFFFAOYSA-N -1 0 466.454 2.215 50 0 JEAARM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccc2c(c1)OCCO2 ZINC000009442883 555215584 /nfs/dbraw/zinc/21/55/84/555215584.db2.gz KLUBPZFBHDEOPN-UHFFFAOYSA-N -1 0 454.526 2.139 50 0 JEAARM CCOC(=O)c1cc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)cc(C(=O)OCC)c1 ZINC000009664359 555373271 /nfs/dbraw/zinc/37/32/71/555373271.db2.gz LWJVXTGGWCGNTK-UHFFFAOYSA-N -1 0 493.490 2.414 50 0 JEAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c(OC)c1 ZINC000009674751 555399806 /nfs/dbraw/zinc/39/98/06/555399806.db2.gz HZOFMYCUKWCKNO-QZTJIDSGSA-N -1 0 488.298 2.398 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(OC)c(OC)c4)c=3c2=O)cc1Cl ZINC000009675118 555400190 /nfs/dbraw/zinc/40/01/90/555400190.db2.gz SSZSQADPQIBHMC-MOPGFXCFSA-N -1 0 473.873 2.298 50 0 JEAARM COc1ccc(OCCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000009748926 555480586 /nfs/dbraw/zinc/48/05/86/555480586.db2.gz YFLLRLXWWBWVIT-UHFFFAOYSA-N -1 0 482.518 2.474 50 0 JEAARM COc1cc([C@@H]2C/C(=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)ccc1O ZINC000013575528 555513967 /nfs/dbraw/zinc/51/39/67/555513967.db2.gz FTPFEQADYAQLJG-JQSQVVPISA-N -1 0 470.869 2.389 50 0 JEAARM COc1cc([C@@H]2C/C(=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)NN2)cc(OC)c1OC ZINC000013577113 555516813 /nfs/dbraw/zinc/51/68/13/555516813.db2.gz ISCUJEDRRMQNHB-JZYMCLRRSA-N -1 0 472.885 2.442 50 0 JEAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)cc1Cl ZINC000013686591 555580314 /nfs/dbraw/zinc/58/03/14/555580314.db2.gz QEARPSODVINUBW-NSHDSACASA-N -1 0 474.944 2.471 50 0 JEAARM C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000013718815 555595006 /nfs/dbraw/zinc/59/50/06/555595006.db2.gz VWQWXZAWFPZJDA-WRCNZEDTSA-N -1 0 462.539 2.197 50 0 JEAARM COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(N2CCCC2)cc1 ZINC000013722792 555598111 /nfs/dbraw/zinc/59/81/11/555598111.db2.gz KGOICWAOXGADKW-OAHLLOKOSA-N -1 0 479.580 2.409 50 0 JEAARM COc1ccccc1CNC(=O)CC[C@H]1N=C2c3cc(OC)c(OC)cc3[N-]C(=S)N2C1=O ZINC000020234079 555725618 /nfs/dbraw/zinc/72/56/18/555725618.db2.gz WELASRDEHYKHEA-OAHLLOKOSA-N -1 0 468.535 2.477 50 0 JEAARM 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O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(Cc4ccccn4)CC3)c2c1 ZINC000036360466 569772539 /nfs/dbraw/zinc/77/25/39/569772539.db2.gz VDNGLDOCFKOYCC-YQTDCCHMSA-N -1 0 463.494 2.086 50 0 JEAARM C[C@@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000036372371 569773627 /nfs/dbraw/zinc/77/36/27/569773627.db2.gz VWQWXZAWFPZJDA-LHEBAPQZSA-N -1 0 462.539 2.197 50 0 JEAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1Cl ZINC000101166637 569785633 /nfs/dbraw/zinc/78/56/33/569785633.db2.gz BWTZQRSECXVRDF-ZWKOTPCHSA-N -1 0 461.837 2.428 50 0 JEAARM COc1cc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1Cl ZINC000101166638 569785644 /nfs/dbraw/zinc/78/56/44/569785644.db2.gz BWTZQRSECXVRDF-ROUUACIJSA-N -1 0 461.837 2.428 50 0 JEAARM COc1ccccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2 ZINC000101166524 569785655 /nfs/dbraw/zinc/78/56/55/569785655.db2.gz HKHUVYDWGFKKAM-DLBZAZTESA-N -1 0 458.272 2.390 50 0 JEAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(OC)c(OC)c4)c=3c2=O)cc1 ZINC000101166278 569785672 /nfs/dbraw/zinc/78/56/72/569785672.db2.gz ATSXTFPLKVKEBO-VQTJNVASSA-N -1 0 453.455 2.034 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc5c(c4)OCCO5)c=3c2=O)cc1Cl ZINC000101168923 569785777 /nfs/dbraw/zinc/78/57/77/569785777.db2.gz UMSJRBQQKVNGTC-OALUTQOASA-N -1 0 471.857 2.052 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc5c(c4)OCO5)c=3c2=O)cc1Cl ZINC000101168915 569785778 /nfs/dbraw/zinc/78/57/78/569785778.db2.gz XAXXYCDWYGFSQR-ROUUACIJSA-N -1 0 457.830 2.009 50 0 JEAARM CCOC(=O)c1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(Cl)c4)c(=O)c2=3)c1 ZINC000101170633 569785874 /nfs/dbraw/zinc/78/58/74/569785874.db2.gz YVKUXVMXNSIXHI-RBUKOAKNSA-N -1 0 485.884 2.457 50 0 JEAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4cccc(SC)c4)c=3c2=O)cc1OC ZINC000101169866 569785911 /nfs/dbraw/zinc/78/59/11/569785911.db2.gz XXKAQJRAZJJGNE-RBUKOAKNSA-N -1 0 455.496 2.358 50 0 JEAARM COc1cccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(Br)cc4)c(=O)c2=3)c1 ZINC000101174267 569786000 /nfs/dbraw/zinc/78/60/00/569786000.db2.gz BFPNTZKJSUYWLC-DLBZAZTESA-N -1 0 458.272 2.390 50 0 JEAARM Cc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)cc1F ZINC000101262673 569788376 /nfs/dbraw/zinc/78/83/76/569788376.db2.gz OLBRGTIJUUPXHT-MSOLQXFVSA-N -1 0 450.386 2.406 50 0 JEAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc(F)c(F)c1 ZINC000101272393 569788712 /nfs/dbraw/zinc/78/87/12/569788712.db2.gz TXRJTARENTWTHC-SJORKVTESA-N -1 0 454.349 2.237 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5ccc(OC)c(OC)c5)c(=O)c3=4)n2)cc1OC ZINC000101277547 569788882 /nfs/dbraw/zinc/78/88/82/569788882.db2.gz WTXUKZTWKJJPSH-VQTJNVASSA-N -1 0 494.464 2.264 50 0 JEAARM COc1ccc(OC)c(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)c1 ZINC000101389910 569795824 /nfs/dbraw/zinc/79/58/24/569795824.db2.gz UKLHMRXQBWAAJU-MSOLQXFVSA-N -1 0 461.837 2.428 50 0 JEAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(F)c(Cl)c4)c(=O)c2=3)c(OC)c1 ZINC000101389861 569795889 /nfs/dbraw/zinc/79/58/89/569795889.db2.gz QAEXYEADVKXEJS-ZWKOTPCHSA-N -1 0 461.837 2.428 50 0 JEAARM CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3[C@@H]21 ZINC000101409073 569796926 /nfs/dbraw/zinc/79/69/26/569796926.db2.gz NOPICRHNQQHTLG-RKVPGOIHSA-N -1 0 466.471 2.261 50 0 JEAARM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3[O-])=NN2C(C)=O)cc1OC ZINC000101455774 569797857 /nfs/dbraw/zinc/79/78/57/569797857.db2.gz KGUAQTQFJZOTMV-SFHVURJKSA-N -1 0 464.478 2.005 50 0 JEAARM COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3[O-])=NN2C(C)=O)cc(OC)c1OC ZINC000101455723 569797935 /nfs/dbraw/zinc/79/79/35/569797935.db2.gz QPMUOXAQCYERHZ-QGZVFWFLSA-N -1 0 486.525 2.471 50 0 JEAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)cc1 ZINC000038487828 569802254 /nfs/dbraw/zinc/80/22/54/569802254.db2.gz WEVQQWFCXHVBLT-RTBURBONSA-N -1 0 462.422 2.357 50 0 JEAARM COc1cc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccc(Cl)cc4)c3=O)=NN2)cc(OC)c1O ZINC000101762687 569803615 /nfs/dbraw/zinc/80/36/15/569803615.db2.gz NACNTQDELQOPEI-CYBMUJFWSA-N -1 0 458.858 2.046 50 0 JEAARM COc1ccc(-c2noc(Cn3[nH][n-]c4c(=O)n(-c5cccc(F)c5)c(=O)c3=4)n2)cc1OC ZINC000101893560 569807717 /nfs/dbraw/zinc/80/77/17/569807717.db2.gz PVBZZDAMCKOGOF-MSOLQXFVSA-N -1 0 452.402 2.386 50 0 JEAARM Cc1cnc2c(cccc2S(=O)(=O)[N-]c2ccc(NC(=O)CCN3C(=O)CNC3=O)cc2)c1 ZINC000040139091 569817633 /nfs/dbraw/zinc/81/76/33/569817633.db2.gz LZDGOULAMKMUPD-UHFFFAOYSA-N -1 0 467.507 2.224 50 0 JEAARM CS(=O)(=O)CCCNS(=O)(=O)c1[n-]c(C(=O)C(Cl)(Cl)Cl)cc1Br ZINC000040158375 569821984 /nfs/dbraw/zinc/82/19/84/569821984.db2.gz RPUNXABYFFFABJ-UHFFFAOYSA-N -1 0 490.612 2.043 50 0 JEAARM O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000103012979 569831737 /nfs/dbraw/zinc/83/17/37/569831737.db2.gz LIUWEQMOMCGOLE-HOTGVXAUSA-N -1 0 462.553 2.448 50 0 JEAARM CCCCN1C(=O)NC(=O)[C@@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCCCC[C@H]32)C1=O ZINC000230004861 570043413 /nfs/dbraw/zinc/04/34/13/570043413.db2.gz XFLORLGRGBRUDU-XDHUDOTRSA-N -1 0 451.527 2.377 50 0 JEAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccs3)[C@@H]2C1=O ZINC000249697144 570078660 /nfs/dbraw/zinc/07/86/60/570078660.db2.gz ULMQOLXBKPUMKD-GUBZJDGZSA-N -1 0 462.574 2.444 50 0 JEAARM COc1cc([C@H](CC(=O)NCCc2c[nH]cn2)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471237 570099341 /nfs/dbraw/zinc/09/93/41/570099341.db2.gz OGLIWLYSHDLESD-AWEZNQCLSA-N -1 0 471.466 2.004 50 0 JEAARM COc1ccc([C@@H](CC(=O)NCCc2c[nH]cn2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263585488 570171099 /nfs/dbraw/zinc/17/10/99/570171099.db2.gz JFKIMICFLOFHNV-MRXNPFEDSA-N -1 0 457.483 2.284 50 0 biogenic JEAARM COc1ccc([C@@H](CC(=O)NCCNc2ncccn2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263587424 570172119 /nfs/dbraw/zinc/17/21/19/570172119.db2.gz GUAUFASEUCORFO-MRXNPFEDSA-N -1 0 484.509 2.220 50 0 JEAARM Cc1ccc(C(=O)NN2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)cc1 ZINC000001208891 194070954 /nfs/dbraw/zinc/07/09/54/194070954.db2.gz BGXSEZOINLYVOH-UHFFFAOYSA-N -1 0 464.455 2.467 50 0 JEAARM CCCC(=O)N[C@](Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000003991789 194368063 /nfs/dbraw/zinc/36/80/63/194368063.db2.gz RKNSIVLGOUJKML-GOSISDBHSA-N -1 0 489.476 2.427 50 0 JEAARM COC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)[O-])cc2Br)C1=O ZINC000009261200 194643666 /nfs/dbraw/zinc/64/36/66/194643666.db2.gz UFBZAUXNXUIWCF-UUILKARUSA-N -1 0 460.258 2.130 50 0 JEAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cccc(F)c4)[C@@H]3SC2)s1 ZINC000009431576 194776817 /nfs/dbraw/zinc/77/68/17/194776817.db2.gz CEIIZOYRZHHUIO-WBMJQRKESA-N -1 0 466.541 2.130 50 0 JEAARM COc1ccc(C(=O)NCC(=O)NC2CC2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000009883774 195012337 /nfs/dbraw/zinc/01/23/37/195012337.db2.gz NZKAEDPKUREVBE-UHFFFAOYSA-N -1 0 482.356 2.267 50 0 JEAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009885222 195014377 /nfs/dbraw/zinc/01/43/77/195014377.db2.gz KNOQQCYXGQYCHS-OAQYLSRUSA-N -1 0 455.536 2.381 50 0 JEAARM COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1ccc2c(c1)CC(=O)N2C ZINC000012648086 195074764 /nfs/dbraw/zinc/07/47/64/195074764.db2.gz VIKPIEPIDGXDTN-UHFFFAOYSA-N -1 0 479.580 2.190 50 0 JEAARM CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000012660150 195079846 /nfs/dbraw/zinc/07/98/46/195079846.db2.gz QLXOMMQGDJICAR-FYYLOGMGSA-N -1 0 494.548 2.347 50 0 biogenic JEAARM O=C([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 ZINC000012692953 195089154 /nfs/dbraw/zinc/08/91/54/195089154.db2.gz WXTDARWJFQTXNM-UHFFFAOYSA-N -1 0 460.533 2.233 50 0 JEAARM Cc1nc(-c2ccc([N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)co1 ZINC000012771871 195118263 /nfs/dbraw/zinc/11/82/63/195118263.db2.gz WEYJYBSOTVCYAL-UHFFFAOYSA-N -1 0 463.537 2.472 50 0 JEAARM COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])ccc23)cc1 ZINC000012870852 195163410 /nfs/dbraw/zinc/16/34/10/195163410.db2.gz FGNWDDDDOFPCGX-IBGZPJMESA-N -1 0 497.504 2.174 50 0 biogenic JEAARM CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])cc1O2 ZINC000020735502 195212384 /nfs/dbraw/zinc/21/23/84/195212384.db2.gz VCTROFHGLUIWFW-NRFANRHFSA-N -1 0 480.517 2.224 50 0 JEAARM CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCSCC3)c(C(=O)[O-])c2)cc1 ZINC000058438462 195379644 /nfs/dbraw/zinc/37/96/44/195379644.db2.gz CXTUUAQGQNMYSY-UHFFFAOYSA-N -1 0 456.567 2.142 50 0 JEAARM CC(C)(C)NC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253214 518729929 /nfs/dbraw/zinc/72/99/29/518729929.db2.gz WHSWTMFHGWQBOP-UHFFFAOYSA-N -1 0 492.573 2.361 50 0 JEAARM CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2C)CC1 ZINC000033253277 519877070 /nfs/dbraw/zinc/87/70/70/519877070.db2.gz UPQMBAZKDAMUMO-UHFFFAOYSA-N -1 0 474.583 2.142 50 0 JEAARM CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c1 ZINC000012411663 520807882 /nfs/dbraw/zinc/80/78/82/520807882.db2.gz JYUUZTOURXKXIH-UHFFFAOYSA-N -1 0 485.609 2.440 50 0 JEAARM CCOC(=O)N[C@](Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000008702604 520993805 /nfs/dbraw/zinc/99/38/05/520993805.db2.gz NHOXJFHCFJIUFI-QGZVFWFLSA-N -1 0 491.448 2.257 50 0 JEAARM CCOc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc(OC)cc4OC)c=3c2=O)cc1 ZINC000095481459 521038625 /nfs/dbraw/zinc/03/86/25/521038625.db2.gz ZPHJVUHJYOLVTQ-UXHICEINSA-N -1 0 453.455 2.034 50 0 JEAARM CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)c(C(=O)[O-])c1 ZINC000033253159 521685140 /nfs/dbraw/zinc/68/51/40/521685140.db2.gz PVYFEDQZVWJGJW-UHFFFAOYSA-N -1 0 460.556 2.216 50 0 JEAARM COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2cccc(-n3cnnc3SC)c2)c1 ZINC000023103898 521982974 /nfs/dbraw/zinc/98/29/74/521982974.db2.gz XOBQKQCFPDYEKD-UHFFFAOYSA-N -1 0 462.509 2.363 50 0 JEAARM COc1cc([C@@H](CC(=O)[O-])NC(=O)c2ccccc2Br)ccc1OCC(N)=O ZINC000004574442 522912673 /nfs/dbraw/zinc/91/26/73/522912673.db2.gz XLZDLSBJHDKPFJ-CQSZACIVSA-N -1 0 451.273 2.268 50 0 JEAARM COCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000021886011 523325795 /nfs/dbraw/zinc/32/57/95/523325795.db2.gz IPXBTOROVIXHEW-UHFFFAOYSA-N -1 0 468.554 2.220 50 0 JEAARM COCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(I)c1 ZINC000016426028 523928397 /nfs/dbraw/zinc/92/83/97/523928397.db2.gz OTPUKWGOCXXXSE-UHFFFAOYSA-N -1 0 490.319 2.477 50 0 JEAARM COc1ccc(CCN(C(=O)C=CC(=O)[O-])[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000013615959 523939525 /nfs/dbraw/zinc/93/95/25/523939525.db2.gz CIEVLNQGDCVJBZ-DOJUMQAQSA-N -1 0 452.463 2.048 50 0 JEAARM COc1ccc(NC(=O)[C@@H](CCSC)NC(N)=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000004528913 524588638 /nfs/dbraw/zinc/58/86/38/524588638.db2.gz CGLZKIIDJSGJIW-OAHLLOKOSA-N -1 0 470.548 2.364 50 0 JEAARM Cc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(CC(=O)NCC(C)C)CC2)cc1C(=O)[O-] ZINC000033259990 525331598 /nfs/dbraw/zinc/33/15/98/525331598.db2.gz UDMPBENSTGFQFU-UHFFFAOYSA-N -1 0 488.610 2.388 50 0 JEAARM C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1 ZINC000013249281 526216602 /nfs/dbraw/zinc/21/66/02/526216602.db2.gz IEYLVQKFXAIZGE-RZXPCSSPSA-N -1 0 457.508 2.169 50 0 JEAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 ZINC000009190941 527257485 /nfs/dbraw/zinc/25/74/85/527257485.db2.gz SQCNUZMDEDBBJO-KRWDZBQOSA-N -1 0 483.525 2.446 50 0 JEAARM Cc1c(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C ZINC000000833225 553791292 /nfs/dbraw/zinc/79/12/92/553791292.db2.gz LQLRMVRJDVQLGH-UHFFFAOYSA-N -1 0 458.496 2.089 50 0 JEAARM Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])c(C)c3cc2c1C ZINC000002103110 554043610 /nfs/dbraw/zinc/04/36/10/554043610.db2.gz VQVKSMMUBYVEBQ-KRWDZBQOSA-N -1 0 457.483 2.415 50 0 biogenic JEAARM COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3nccnc3OC)cc2)cc1 ZINC000002356960 554164345 /nfs/dbraw/zinc/16/43/45/554164345.db2.gz UZFVWCNOBQQIPW-UHFFFAOYSA-N -1 0 473.536 2.421 50 0 JEAARM Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000002371532 554170703 /nfs/dbraw/zinc/17/07/03/554170703.db2.gz KSYYBLGSMRDAKB-UHFFFAOYSA-N -1 0 460.537 2.307 50 0 JEAARM C[C@H](NS(=O)(=O)c1ccc(C2=Nc3nnnn3[C@H](c3ccc(Cl)cc3)C2)cc1)C(=O)[O-] ZINC000002631611 554253523 /nfs/dbraw/zinc/25/35/23/554253523.db2.gz OYTJNWCCLBKYRN-GTNSWQLSSA-N -1 0 460.903 2.134 50 0 JEAARM COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[n-]2)cc1 ZINC000002712617 554297976 /nfs/dbraw/zinc/29/79/76/554297976.db2.gz OEGSDXJZPIJMSB-UHFFFAOYSA-N -1 0 485.522 2.361 50 0 JEAARM COc1ccccc1NC(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[n-]1 ZINC000002712615 554298045 /nfs/dbraw/zinc/29/80/45/554298045.db2.gz WYCQJSTXKPQBLS-UHFFFAOYSA-N -1 0 485.522 2.361 50 0 JEAARM NC(=O)C1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)CC1 ZINC000003051930 554424792 /nfs/dbraw/zinc/42/47/92/554424792.db2.gz ITYPURIWMSVVCW-UHFFFAOYSA-N -1 0 466.519 2.174 50 0 JEAARM O=C([O-])c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br ZINC000006142696 554508758 /nfs/dbraw/zinc/50/87/58/554508758.db2.gz XYWPQMJYAHYZRQ-UHFFFAOYSA-N -1 0 469.313 2.421 50 0 JEAARM COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2C)c1 ZINC000008442189 554591877 /nfs/dbraw/zinc/59/18/77/554591877.db2.gz OVJLVJBKBZTBJG-UHFFFAOYSA-N -1 0 455.496 2.434 50 0 JEAARM CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000008917816 554813312 /nfs/dbraw/zinc/81/33/12/554813312.db2.gz VVGAANIDABCMEP-PMACEKPBSA-N -1 0 473.570 2.437 50 0 biogenic JEAARM CSCC[C@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)[O-] ZINC000008918196 554814392 /nfs/dbraw/zinc/81/43/92/554814392.db2.gz KQPWFJXRCKBBCF-HOTGVXAUSA-N -1 0 459.609 2.097 50 0 biogenic JEAARM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CSC)C(=O)[O-])CC1 ZINC000008918376 554814791 /nfs/dbraw/zinc/81/47/91/554814791.db2.gz FGQBGZFYQOMXDI-BPUTZDHNSA-N -1 0 459.609 2.097 50 0 biogenic JEAARM CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009013099 554864839 /nfs/dbraw/zinc/86/48/39/554864839.db2.gz MQMVWMSTMQUXLU-ALGWMNEGSA-N -1 0 494.548 2.006 50 0 biogenic JEAARM CCC(=O)N1N/C(=C2/C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000009129038 554926651 /nfs/dbraw/zinc/92/66/51/554926651.db2.gz QKHJPDJMYSGBPM-TYYMKKSVSA-N -1 0 462.462 2.136 50 0 JEAARM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3OC)cc21 ZINC000009153226 554942343 /nfs/dbraw/zinc/94/23/43/554942343.db2.gz YREXXGXOKPNCFT-UHFFFAOYSA-N -1 0 452.510 2.116 50 0 JEAARM O=c1c(C(c2ccccc2Cl)c2c(O)nc3n(c2=O)CCS3)c([O-])nc2n1CCS2 ZINC000009330641 555100570 /nfs/dbraw/zinc/10/05/70/555100570.db2.gz IDBFYYDUTJKXJY-UHFFFAOYSA-N -1 0 462.940 2.256 50 0 JEAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)cc21 ZINC000009344396 555109651 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