smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1 ZINC000004732502 194393987 /nfs/dbraw/zinc/39/39/87/194393987.db2.gz RNMDAPQIJJUMTK-NSHDSACASA-N -1 0 467.341 3.334 10 0 JGAERM CCOCCOc1ccc(-c2nnc(CCC(=O)Nc3ccc(OC)cc3OC)c(=O)[n-]2)cc1OC ZINC000034766894 520038651 /nfs/dbraw/zinc/03/86/51/520038651.db2.gz HSFMZSBTHVYPOJ-UHFFFAOYSA-N -1 0 498.536 3.257 10 0 JGAERM COc1ccc(C(=O)Nc2cnc(N(C)CCCc3c(C)nn(C)c3C)c(C(=O)[O-])c2)cc1 ZINC000064978888 523760534 /nfs/dbraw/zinc/76/05/34/523760534.db2.gz ALXMLJHSWADLOQ-UHFFFAOYSA-N -1 0 451.527 3.460 10 0 JGAERM Cc1ccc(C(=O)Nc2cnc(N3CCN(CC(=O)Nc4cccc(C)c4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064979044 526227528 /nfs/dbraw/zinc/22/75/28/526227528.db2.gz MTNGALMLUFBBMH-UHFFFAOYSA-N -1 0 487.560 3.410 10 0 JGAERM O=C([O-])c1cc(NC(=O)c2ccccc2)cnc1N1CCCN(c2ccc(Cl)nn2)CC1 ZINC000064979025 526351652 /nfs/dbraw/zinc/35/16/52/526351652.db2.gz QMHYMUJFUYIIES-UHFFFAOYSA-N -1 0 452.902 3.192 10 0 JGAERM O=C([O-])c1ccc(S(=O)(=O)NCc2ccc(Br)s2)c(Br)c1 ZINC000038018496 526381869 /nfs/dbraw/zinc/38/18/69/526381869.db2.gz ABIDERPOPRUTRD-UHFFFAOYSA-N -1 0 455.149 3.450 10 0 JGAERM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000002496510 554228149 /nfs/dbraw/zinc/22/81/49/554228149.db2.gz LXDOJRIRTXIVPZ-UHFFFAOYSA-N -1 0 479.352 3.336 10 0 JGAERM C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)n1nc(C(=O)[O-])c2ccccc2c1=O ZINC000010862798 555744247 /nfs/dbraw/zinc/74/42/47/555744247.db2.gz JSYVFZJSUHLUEL-CYBMUJFWSA-N -1 0 490.438 3.150 10 0 JGAERM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000027533115 556293139 /nfs/dbraw/zinc/29/31/39/556293139.db2.gz JONANUQZBVFRKY-JHBOHYQCSA-N -1 0 465.556 3.181 10 0 JGAERM C[C@@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000003992394 562931754 /nfs/dbraw/zinc/93/17/54/562931754.db2.gz FZHRZAHVVNSORE-RXVVDRJESA-N -1 0 485.389 3.349 10 0 JGAERM CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C=C/[C@H](O)CC(=O)[O-] ZINC000077286667 569705467 /nfs/dbraw/zinc/70/54/67/569705467.db2.gz LJMOPUJXEWUJRZ-KZQZIPNXSA-N -1 0 463.531 3.207 10 0 in-vitro JGAERM [NH3+][C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCCO)[C@@H](O)CCCC(=O)[O-])C(=O)[O-] ZINC000004096153 571685166 /nfs/dbraw/zinc/68/51/66/571685166.db2.gz BJRMBXPQAMDCMG-CMJQBAFXSA-N -1 0 455.617 3.284 10 0 endogenous,in-man JGAERM Cc1ccc(C2=NN(C(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)[C@H](c3ccco3)C2)cc1 ZINC000009119388 194542927 /nfs/dbraw/zinc/54/29/27/194542927.db2.gz YBTBWBQJVRMXBR-FQEVSTJZSA-N -1 0 456.458 3.374 10 0 JGAERM CCOC(=O)N1CCN(c2ncc(NC(=O)c3ccc(Br)cc3)cc2C(=O)[O-])CC1 ZINC000064978565 520963234 /nfs/dbraw/zinc/96/32/34/520963234.db2.gz AEZUNYKFUBOZTB-UHFFFAOYSA-N -1 0 477.315 3.073 10 0 JGAERM O=C(NC1CCCC1)c1cc(I)cc(I)c1[O-] ZINC000070237058 527509424 /nfs/dbraw/zinc/50/94/24/527509424.db2.gz AGYZBCMECHGSGC-UHFFFAOYSA-N -1 0 457.049 3.274 10 0 JGAERM C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002560910 554236050 /nfs/dbraw/zinc/23/60/50/554236050.db2.gz RJDSZKOCWAEMJK-FYSMJZIKSA-N -1 0 474.513 3.431 10 0 JGAERM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)CCc4ccccc4)CC3)cc21 ZINC000009847172 555547688 /nfs/dbraw/zinc/54/76/88/555547688.db2.gz WSMQLUAQZNPXFD-UHFFFAOYSA-N -1 0 451.498 3.140 10 0 JGAERM O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1[O-])Nc1cccc(F)c1Cl ZINC000038941844 563135782 /nfs/dbraw/zinc/13/57/82/563135782.db2.gz YQYFEGTYCUQBEI-UHFFFAOYSA-N -1 0 463.318 3.076 10 0 investigational JGAERM CC[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)[O-] ZINC000098063928 569750112 /nfs/dbraw/zinc/75/01/12/569750112.db2.gz ITCQHRIEONFPRW-QZTJIDSGSA-N -1 0 470.522 3.138 10 0 JGAERM C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)[O-] ZINC000169722887 569871556 /nfs/dbraw/zinc/87/15/56/569871556.db2.gz LOGHJBCZJAUZLV-QRQCRPRQSA-N -1 0 454.523 3.298 10 0 JGAERM CC(C)(C)OC(=O)[C@]1(Cn2ccnc2)C[C@H](C(=O)[O-])[C@@H](c2cnco2)N1C(=O)OCc1ccccc1 ZINC000407986891 570185721 /nfs/dbraw/zinc/18/57/21/570185721.db2.gz OPPQAALZQJYBNA-JVFUWBCBSA-N -1 0 496.520 3.436 10 0 JGAERM Cc1ccc(C2=NN(C(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)[C@@H](c3cccs3)C2)o1 ZINC000012677996 195083203 /nfs/dbraw/zinc/08/32/03/195083203.db2.gz RLTBFAWSFQVWQN-QGZVFWFLSA-N -1 0 462.487 3.436 10 0 JGAERM CCOc1cc(CC(=O)N[C@H](CC(C)(C)O)c2ccccc2N2CCC[C@H](O)C2)ccc1C(=O)[O-] ZINC000077291945 520692659 /nfs/dbraw/zinc/69/26/59/520692659.db2.gz BNUWWPKVNAJZHX-SIKLNZKXSA-N -1 0 484.593 3.306 10 0 in-vitro JGAERM O=C([O-])c1cc(NC(=O)c2ccccc2F)cnc1N1CCCN(c2ccc(Cl)nn2)CC1 ZINC000064979021 526351733 /nfs/dbraw/zinc/35/17/33/526351733.db2.gz TUYHIDFSFNIATC-UHFFFAOYSA-N -1 0 470.892 3.331 10 0 JGAERM CCC(C)(C)C(=O)O[C@H]1C[C@H](CO)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 ZINC000022060911 555867983 /nfs/dbraw/zinc/86/79/83/555867983.db2.gz KXVJVUJTRWWOED-RFTXNYTQSA-N -1 0 452.588 3.078 10 0 in-vitro JGAERM CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)[O-])C2 ZINC000003782522 562927777 /nfs/dbraw/zinc/92/77/77/562927777.db2.gz XKVDTEPESVJNPJ-NGXZDTIWSA-N -1 0 459.608 3.409 10 0 JGAERM COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc(OC)c3O[C@@H]2CO)ccc1O ZINC000004099010 562932287 /nfs/dbraw/zinc/93/22/87/562932287.db2.gz NIOAGUZTTGFPGK-ILBGXUMGSA-N -1 0 494.452 3.467 10 0 biogenic,in-vitro JGAERM COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N[C@@H](C)C(=O)[O-])c2)c(OC)c1 ZINC000013978212 563005157 /nfs/dbraw/zinc/00/51/57/563005157.db2.gz KLFKGEAXNPYTKB-VFNNOXKTSA-N -1 0 465.524 3.192 10 0 JGAERM CC(C)CNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4)ccc3n2)CC1 ZINC000033260821 519734214 /nfs/dbraw/zinc/73/42/14/519734214.db2.gz OMWIENBPJVJMIR-UHFFFAOYSA-N -1 0 489.576 3.080 10 0 JGAERM NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000009090827 562955454 /nfs/dbraw/zinc/95/54/54/562955454.db2.gz DUIGINIRZZKWJC-UHFFFAOYSA-N -1 0 489.966 3.475 10 0 JGAERM C[C@]12CC[C@@H]3c4cc(Br)c([O-])c(Br)c4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O ZINC000077291366 569705646 /nfs/dbraw/zinc/70/56/46/569705646.db2.gz RTABTOZQOQZPMY-GBMBCYDTSA-N -1 0 462.178 3.076 10 0 in-vitro JGAERM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1 ZINC000003654995 194351819 /nfs/dbraw/zinc/35/18/19/194351819.db2.gz BHOVBPNHDYRGCL-UHFFFAOYSA-N -1 0 452.330 3.117 10 0 JGAERM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)C[C@@H]1C ZINC000004732475 194394044 /nfs/dbraw/zinc/39/40/44/194394044.db2.gz AUXMGCQEQPONPT-NSHDSACASA-N -1 0 467.341 3.319 10 0 JGAERM COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Cn1nc(C(=O)[O-])c3ccccc3c1=O)CC2 ZINC000002651993 523041584 /nfs/dbraw/zinc/04/15/84/523041584.db2.gz TZPVBXYEMFEOHQ-AREMUKBSSA-N -1 0 499.523 3.286 10 0 JGAERM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3)cc2)n1 ZINC000033387715 524593056 /nfs/dbraw/zinc/59/30/56/524593056.db2.gz RHVKHHCAIWKHNM-JYRVWZFOSA-N -1 0 467.576 3.421 10 0 JGAERM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(C)cc2)cc1 ZINC000033909219 525076891 /nfs/dbraw/zinc/07/68/91/525076891.db2.gz WIIJKRNWNCXGHN-GHXNOFRVSA-N -1 0 483.575 3.121 10 0 JGAERM O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCCN(c2ccc(Cl)nn2)CC1 ZINC000064979020 526351303 /nfs/dbraw/zinc/35/13/03/526351303.db2.gz ZTWKDWNJBCMSLX-UHFFFAOYSA-N -1 0 470.892 3.331 10 0 JGAERM CC[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)[O-] ZINC000098063927 569750120 /nfs/dbraw/zinc/75/01/20/569750120.db2.gz ITCQHRIEONFPRW-ZWKOTPCHSA-N -1 0 470.522 3.138 10 0 JGAERM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)C[C@H]1C ZINC000004732471 194394121 /nfs/dbraw/zinc/39/41/21/194394121.db2.gz AUXMGCQEQPONPT-LLVKDONJSA-N -1 0 467.341 3.319 10 0 JGAERM Cc1ccc(C2=NN(C(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)[C@H](c3cccs3)C2)o1 ZINC000012678002 195083270 /nfs/dbraw/zinc/08/32/70/195083270.db2.gz RLTBFAWSFQVWQN-KRWDZBQOSA-N -1 0 462.487 3.436 10 0 JGAERM CC(C)(C)OC(=O)[C@]1(Cn2cccn2)C[C@H](C(=O)[O-])[C@H](c2cnco2)N1C(=O)OCc1ccccc1 ZINC000012506694 518857744 /nfs/dbraw/zinc/85/77/44/518857744.db2.gz DUJZLFKFYNWCQS-DMJCMNNJSA-N -1 0 496.520 3.436 10 0 JGAERM Cc1ccc(NC(=O)CN2CCN(c3ncc(NC(=O)c4cccs4)cc3C(=O)[O-])CC2)cc1 ZINC000064979029 525052959 /nfs/dbraw/zinc/05/29/59/525052959.db2.gz QBNFXORICOSJHG-UHFFFAOYSA-N -1 0 479.562 3.163 10 0 JGAERM O=C([O-])c1ccc(I)c(I)c1I ZINC000033506106 526372466 /nfs/dbraw/zinc/37/24/66/526372466.db2.gz CUDQZSUUZBNXGX-UHFFFAOYSA-N -1 0 499.811 3.199 10 0 JGAERM O=C([O-])CSCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)ccc(-c3cc4ccccc4s3)c12 ZINC000004237417 527621507 /nfs/dbraw/zinc/62/15/07/527621507.db2.gz AUAICVSWYLAAGZ-GOEBONIOSA-N -1 0 454.573 3.494 10 0 biogenic JGAERM C[C@H](O)C(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 ZINC000022061225 555867975 /nfs/dbraw/zinc/86/79/75/555867975.db2.gz HLEFIZSTKIFBLS-BXMDZJJMSA-N -1 0 452.588 3.077 10 0 in-vitro JGAERM CCOc1cc(N2CCOCC2)c(OCC)cc1[N-]S(=O)(=O)c1cc(NC(C)=O)ccc1OC ZINC000009442322 562956228 /nfs/dbraw/zinc/95/62/28/562956228.db2.gz MGEUVJZNEDBNAB-UHFFFAOYSA-N -1 0 493.582 3.088 10 0 JGAERM CCC1=C(C)CN(C(=O)NCCc2cccc(S(=O)(=O)[N-]C(=O)N[C@H]3CC[C@H](C)CC3)c2)C1=O ZINC000103565713 569836330 /nfs/dbraw/zinc/83/63/30/569836330.db2.gz XBXROPCBZLGQMA-UWUNEBHHSA-N -1 0 490.626 3.074 10 0 in-vitro JGAERM COc1ccc(S(=O)(=O)[N-]c2cnc(N3CCN(c4ccccc4)CC3)nc2)c(C)c1C ZINC000224277623 569938988 /nfs/dbraw/zinc/93/89/88/569938988.db2.gz RQUSROUHWYWGHW-UHFFFAOYSA-N -1 0 453.568 3.229 10 0 JGAERM CC(C)(C)OC(=O)[C@]1(Cn2ccnc2)C[C@@H](C(=O)[O-])[C@@H](c2cnco2)N1C(=O)OCc1ccccc1 ZINC000407986894 570185674 /nfs/dbraw/zinc/18/56/74/570185674.db2.gz OPPQAALZQJYBNA-KNOQFWTLSA-N -1 0 496.520 3.436 10 0 JGAERM CC1CCC(NC(=O)[N-]S(=O)(=O)c2ccc(CCNC(=O)N(C)c3ccccn3)cc2)CC1 ZINC000000537797 193858053 /nfs/dbraw/zinc/85/80/53/193858053.db2.gz UIXYQZIHFQKFOZ-UHFFFAOYSA-N -1 0 473.599 3.037 10 0 in-man JGAERM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cccc(C)c1C)CN(C(=O)C(C)C)CC2 ZINC000012619084 195056240 /nfs/dbraw/zinc/05/62/40/195056240.db2.gz WJJRUMSEXYSWPD-UHFFFAOYSA-N -1 0 450.582 3.493 10 0 JGAERM CCc1csc([C@H](Cc2ccc(NS(=O)(=O)[O-])cc2)NC(=O)[C@H](CC(C)C)C(=O)OC)n1 ZINC000045339167 522115711 /nfs/dbraw/zinc/11/57/11/522115711.db2.gz PHPUVRAXHKLHIQ-ROUUACIJSA-N -1 0 483.612 3.156 10 0 JGAERM O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)N2CCN(C/C=C\c3ccccc3)CC2)cc1 ZINC000033470840 527259603 /nfs/dbraw/zinc/25/96/03/527259603.db2.gz UKWKRZCGJFCYGL-YWEYNIOJSA-N -1 0 494.646 3.305 10 0 JGAERM CCOc1cc(CC(=O)N[C@@H](CC(C)(C)O)c2ccccc2N2CCC[C@H](O)C2)ccc1C(=O)[O-] ZINC000077291942 569705653 /nfs/dbraw/zinc/70/56/53/569705653.db2.gz BNUWWPKVNAJZHX-UGKGYDQZSA-N -1 0 484.593 3.306 10 0 in-vitro JGAERM COc1ccc(N2C(=O)[N-]C(=O)C(=C(NCc3ccccc3OC)Nc3ccccc3)C2=O)cc1 ZINC000101382447 569795505 /nfs/dbraw/zinc/79/55/05/569795505.db2.gz QSNXHXNBUJAVMY-FCQUAONHSA-N -1 0 472.501 3.400 10 0 JGAERM CC(C)(C)OC(=O)[C@]1(Cn2cccn2)C[C@H](C(=O)[O-])[C@@H](c2cnco2)N1C(=O)OCc1ccccc1 ZINC000407986726 570185716 /nfs/dbraw/zinc/18/57/16/570185716.db2.gz DUJZLFKFYNWCQS-JVFUWBCBSA-N -1 0 496.520 3.436 10 0 JGAERM CCOc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000034106466 520630722 /nfs/dbraw/zinc/63/07/22/520630722.db2.gz ILZVUSACGGIHKH-MFOYZWKCSA-N -1 0 487.896 3.042 10 0 JGAERM COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)Cn1nc(C(=O)[O-])c3ccccc3c1=O)CC2 ZINC000002651994 554267680 /nfs/dbraw/zinc/26/76/80/554267680.db2.gz TZPVBXYEMFEOHQ-SANMLTNESA-N -1 0 499.523 3.286 10 0 JGAERM CC(C)[C@@H](C(=O)[O-])N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)CC[C@H](C)O ZINC000022061296 555867898 /nfs/dbraw/zinc/86/78/98/555867898.db2.gz ICSQZMPILLPFKC-AOMKIAJQSA-N -1 0 451.527 3.133 10 0 endogenous,world JGAERM CCC(C)(C)C(=O)O[C@H]1C[C@@H](CO)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 ZINC000022060908 555867979 /nfs/dbraw/zinc/86/79/79/555867979.db2.gz KXVJVUJTRWWOED-HGQWONQESA-N -1 0 452.588 3.078 10 0 in-vitro JGAERM CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(=O)(=O)C(C)C)ccc3c2c1)C(=O)[O-] ZINC000040914527 563155218 /nfs/dbraw/zinc/15/52/18/563155218.db2.gz SMWVRODLVRVTBW-LJQANCHMSA-N -1 0 468.553 3.124 10 0 JGAERM COc1cc(C)c(S(=O)(=O)[N-]c2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1C ZINC000224277139 569938993 /nfs/dbraw/zinc/93/89/93/569938993.db2.gz MRMADMHDUZTCNA-UHFFFAOYSA-N -1 0 453.568 3.229 10 0 JGAERM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1 ZINC000003654960 194351583 /nfs/dbraw/zinc/35/15/83/194351583.db2.gz QPYBSAFUHBWRDJ-UHFFFAOYSA-N -1 0 455.330 3.176 10 0 JGAERM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1 ZINC000004732496 194394137 /nfs/dbraw/zinc/39/41/37/194394137.db2.gz RNMDAPQIJJUMTK-LLVKDONJSA-N -1 0 467.341 3.334 10 0 JGAERM Cc1ccc(NC(=O)CN2CCN(c3ncc(NC(=O)c4ccccc4F)cc3C(=O)[O-])CC2)cc1 ZINC000064979028 525053613 /nfs/dbraw/zinc/05/36/13/525053613.db2.gz WYFFAVGPAKNDNB-UHFFFAOYSA-N -1 0 491.523 3.240 10 0 JGAERM COc1ccc(S(=O)(=O)Nc2ccc(N(C)CCc3c(C)noc3C)c(C(=O)[O-])c2)cc1OC ZINC000021883423 525082496 /nfs/dbraw/zinc/08/24/96/525082496.db2.gz CHTYXRLGNFRTPJ-UHFFFAOYSA-N -1 0 489.550 3.487 10 0 JGAERM O=C([O-])c1cc(NC(=O)c2cccs2)cnc1N1CCCN(c2ccc(Cl)nn2)CC1 ZINC000064979024 526351512 /nfs/dbraw/zinc/35/15/12/526351512.db2.gz ZUJSZIWXATXAPG-UHFFFAOYSA-N -1 0 458.931 3.254 10 0 JGAERM CC(C)[C@@H](C(=O)[O-])N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)CC[C@@H](C)O ZINC000022061293 555867949 /nfs/dbraw/zinc/86/79/49/555867949.db2.gz ICSQZMPILLPFKC-ZHRRBRCNSA-N -1 0 451.527 3.133 10 0 endogenous,world JGAERM CC[C@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@H](C)C(=O)[O-])[C@H](CNc1ccc(C#N)cc1)N2C ZINC000102139436 569810114 /nfs/dbraw/zinc/81/01/14/569810114.db2.gz MWSBUTQADFMZKH-JRLVAEJTSA-N -1 0 486.576 3.395 10 0 JGAERM COc1ccc(S(=O)(=O)[N-]c2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1Cl ZINC000224278369 569938984 /nfs/dbraw/zinc/93/89/84/569938984.db2.gz QQDWWORKOGYAFP-UHFFFAOYSA-N -1 0 459.959 3.266 10 0 JGAERM COc1cccc(CCN2CC[C@H]3CN(C(=O)c4ccccc4C(=O)[O-])CC[C@H]3CC2=O)c1OC ZINC000015672774 291499731 /nfs/dbraw/zinc/49/97/31/291499731.db2.gz SJGXZDTWTFBLDP-PMACEKPBSA-N -1 0 480.561 3.345 10 0 biogenic JGAERM CCOC(=O)c1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1 ZINC000003662141 194355553 /nfs/dbraw/zinc/35/55/53/194355553.db2.gz RDVQLCLXKZLTOG-UHFFFAOYSA-N -1 0 467.341 3.336 10 0 JGAERM COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c(OC)c1 ZINC000003654936 194351611 /nfs/dbraw/zinc/35/16/11/194351611.db2.gz OLCXGHQWHULHFK-UHFFFAOYSA-N -1 0 455.330 3.176 10 0 JGAERM CN(C)c1ccc(S(=O)(=O)N(C)C)cc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000012605638 195051484 /nfs/dbraw/zinc/05/14/84/195051484.db2.gz OHHFTDDNZMQYKA-UHFFFAOYSA-N -1 0 452.385 3.111 10 0 JGAERM Cc1csc(SCc2ccc(C(=O)N3CCC(n4nnc5c4c(=O)[nH][n-]c5=O)CC3)cc2)n1 ZINC000048287273 526399277 /nfs/dbraw/zinc/39/92/77/526399277.db2.gz OUCDHTNLRVNFND-UHFFFAOYSA-N -1 0 483.579 3.167 10 0 JGAERM O=C1N[C@H](c2cc3ccccc3nc2Cl)C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000012558479 556048281 /nfs/dbraw/zinc/04/82/81/556048281.db2.gz QWQNJTFVCXGHJY-SPYBWZPUSA-N -1 0 450.804 3.387 10 0 JGAERM CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C=C/[C@@H](O)CC(=O)[O-] ZINC000077286669 569705505 /nfs/dbraw/zinc/70/55/05/569705505.db2.gz LJMOPUJXEWUJRZ-QGIGQLMMSA-N -1 0 463.531 3.207 10 0 in-vitro JGAERM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)[O-] ZINC000009212310 194601159 /nfs/dbraw/zinc/60/11/59/194601159.db2.gz YFAGHNZHGGCZAX-ZQIUZPCESA-N -1 0 470.334 3.202 10 0 JGAERM COc1ccc(C(=O)Nc2cnc(N3CCN(c4ccccc4OC)CC3)c(C(=O)[O-])c2)cc1 ZINC000064978588 523760751 /nfs/dbraw/zinc/76/07/51/523760751.db2.gz VSSHZDAAMLDLRZ-UHFFFAOYSA-N -1 0 462.506 3.376 10 0 JGAERM COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)cc1 ZINC000009140990 554934792 /nfs/dbraw/zinc/93/47/92/554934792.db2.gz CXSHMZWOPBNOFR-QHCPKHFHSA-N -1 0 482.496 3.481 10 0 JGAERM CC(C)(C)OC(=O)[C@]1(Cn2cccn2)C[C@@H](C(=O)[O-])[C@@H](c2cnco2)N1C(=O)OCc1ccccc1 ZINC000407986729 570185618 /nfs/dbraw/zinc/18/56/18/570185618.db2.gz DUJZLFKFYNWCQS-KNOQFWTLSA-N -1 0 496.520 3.436 10 0 JGAERM Cc1ccc(C2=NN(C(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)[C@@H](c3ccco3)C2)cc1 ZINC000009119389 554910144 /nfs/dbraw/zinc/91/01/44/554910144.db2.gz YBTBWBQJVRMXBR-HXUWFJFHSA-N -1 0 456.458 3.374 10 0 JGAERM O=C([O-])c1nn(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c(=O)c2ccccc21 ZINC000009767155 555491483 /nfs/dbraw/zinc/49/14/83/555491483.db2.gz JSSWPIAZXSDTBS-UHFFFAOYSA-N -1 0 477.498 3.161 10 0 JGAERM O=c1[n-][nH]c(=O)c2c(Br)c(Br)c(Br)c(Br)c12 ZINC000040862110 563150238 /nfs/dbraw/zinc/15/02/38/563150238.db2.gz KQFOVSHRRQBKKE-UHFFFAOYSA-N -1 0 477.732 3.266 10 0 JGAERM COc1ccc(C(=O)Nc2cnc(N3CCN(c4cccc(OC)c4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064978594 523760153 /nfs/dbraw/zinc/76/01/53/523760153.db2.gz VQUAKDPEVQWJGD-UHFFFAOYSA-N -1 0 462.506 3.376 10 0 JGAERM O=C1N[C@H](c2cc3ccccc3nc2Cl)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000033685814 526819437 /nfs/dbraw/zinc/81/94/37/526819437.db2.gz QWQNJTFVCXGHJY-KHYOSLBOSA-N -1 0 450.804 3.387 10 0 JGAERM C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)n1nc(C(=O)[O-])c2ccccc2c1=O ZINC000010862797 555744285 /nfs/dbraw/zinc/74/42/85/555744285.db2.gz JSYVFZJSUHLUEL-ZDUSSCGKSA-N -1 0 490.438 3.150 10 0 JGAERM C[C@@H](O)C(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21 ZINC000022061222 555867961 /nfs/dbraw/zinc/86/79/61/555867961.db2.gz HLEFIZSTKIFBLS-WVGTXZNXSA-N -1 0 452.588 3.077 10 0 in-vitro JGAERM CCOCCn1nc(CC)c2nc(N3CCC(C(=O)[O-])CC3)nc(Nc3cc(C)ccn3)c21 ZINC000034985637 563117891 /nfs/dbraw/zinc/11/78/91/563117891.db2.gz IQZQWPRZFLHJFI-UHFFFAOYSA-N -1 0 453.547 3.173 10 0 JGAERM CC(C)(C)OC(=O)[C@]1(Cn2ccnc2)C[C@H](C(=O)[O-])[C@H](c2cnco2)N1C(=O)OCc1ccccc1 ZINC000097100464 569744116 /nfs/dbraw/zinc/74/41/16/569744116.db2.gz OPPQAALZQJYBNA-DMJCMNNJSA-N -1 0 496.520 3.436 10 0 JGAERM CC(/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000096327016 130071534 /nfs/dbraw/zinc/07/15/34/130071534.db2.gz IYHVRAMISWFIRU-NPWLVQBBSA-N -1 0 462.583 3.427 10 0 JGAERM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc4c(c3)OCO4)cc2)n1 ZINC000033333829 524592742 /nfs/dbraw/zinc/59/27/42/524592742.db2.gz IQUTVDMNQKMKKO-WMZJFQQLSA-N -1 0 452.492 3.275 10 0 JGAERM COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)cc1 ZINC000009140993 554934745 /nfs/dbraw/zinc/93/47/45/554934745.db2.gz CXSHMZWOPBNOFR-HSZRJFAPSA-N -1 0 482.496 3.481 10 0 JGAERM Cc1nn(C(=O)c2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)c(C)c1Br ZINC000029404556 563102736 /nfs/dbraw/zinc/10/27/36/563102736.db2.gz DDDFXFNVMMNVNJ-UHFFFAOYSA-N -1 0 483.388 3.272 10 0 JGAERM CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000034097916 569639549 /nfs/dbraw/zinc/63/95/49/569639549.db2.gz IYHVRAMISWFIRU-AHPZXYBSSA-N -1 0 462.583 3.427 10 0 JGAERM CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C/C=C/C(=O)[O-] ZINC000077286663 569705500 /nfs/dbraw/zinc/70/55/00/569705500.db2.gz NZWJKTHFNLHUJO-NWZSJJIMSA-N -1 0 463.531 3.207 10 0 in-vitro JGAERM O=C1N[C@H](c2cc3ccccc3nc2Cl)C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000102139001 569810124 /nfs/dbraw/zinc/81/01/24/569810124.db2.gz QWQNJTFVCXGHJY-QMTMVMCOSA-N -1 0 450.804 3.387 10 0 JGAERM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000027533111 556293133 /nfs/dbraw/zinc/29/31/33/556293133.db2.gz JONANUQZBVFRKY-HRYJJRBTSA-N -1 0 465.556 3.181 10 0 JGAERM C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000065743110 569676561 /nfs/dbraw/zinc/67/65/61/569676561.db2.gz OAKDBNNISQJEJA-RTYFXBAISA-N -1 0 472.644 3.392 10 0 in-vitro JGAERM CC(C)CC1(O)CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc4nccnc43)cc2)CC1 ZINC000220483101 569883597 /nfs/dbraw/zinc/88/35/97/569883597.db2.gz JTGUGSWLWPKCGF-UHFFFAOYSA-N -1 0 468.579 3.444 10 0 JGAERM CCOc1ccc(OCC)c(S(=O)(=O)[N-]c2cnc(N3CCN(c4ccccc4)CC3)nc2)c1 ZINC000224276886 569938921 /nfs/dbraw/zinc/93/89/21/569938921.db2.gz BLJDPONCRJOLPV-UHFFFAOYSA-N -1 0 483.594 3.401 10 0 JGAERM CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccccc3C(=O)OC)c21 ZINC000004732189 194394175 /nfs/dbraw/zinc/39/41/75/194394175.db2.gz RHKXZNSIHRWGHX-UHFFFAOYSA-N -1 0 467.341 3.336 10 0 JGAERM O=C1N[C@H](c2cc3ccccc3nc2Cl)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000009090542 554891432 /nfs/dbraw/zinc/89/14/32/554891432.db2.gz QWQNJTFVCXGHJY-CLCXKQKWSA-N -1 0 450.804 3.387 10 0 JGAERM