smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000021010372 195266436 /nfs/dbraw/zinc/26/64/36/195266436.db2.gz CEAHKLIOWQZPPP-JSGCOSHPSA-N 0 2 454.530 1.380 40 0 JDABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 ZINC000014867931 524879860 /nfs/dbraw/zinc/87/98/60/524879860.db2.gz AXXOXRRTSYKRCV-UHFFFAOYSA-N 0 2 455.558 1.441 40 0 JDABLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccn(C)n4)CC3)cc21 ZINC000002745723 554323750 /nfs/dbraw/zinc/32/37/50/554323750.db2.gz HAVPHHJVJDLLBE-UHFFFAOYSA-N 0 2 486.529 1.429 40 0 JDABLN COc1cc(NS(=O)(=O)c2ccc(NC(=O)CNS(=O)(=O)c3ccc(C)cc3)cc2)ncn1 ZINC000008763924 554664439 /nfs/dbraw/zinc/66/44/39/554664439.db2.gz LZPRXXLZNIFVOG-UHFFFAOYSA-N 0 2 491.551 1.511 40 0 JDABLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000016383497 556136646 /nfs/dbraw/zinc/13/66/46/556136646.db2.gz JKTMZICCPXRFGQ-KNJMJIDISA-N 0 2 493.557 1.403 40 0 JDABLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000016383497 556136649 /nfs/dbraw/zinc/13/66/49/556136649.db2.gz JKTMZICCPXRFGQ-KNJMJIDISA-N 0 2 493.557 1.403 40 0 JDABLN O=C(CNc1ccccn1)Nn1cnc2ccc(S(=O)(=O)Nc3ccccn3)cc2c1=O ZINC000031872156 556409046 /nfs/dbraw/zinc/40/90/46/556409046.db2.gz IZZTWPHOAWZWRR-UHFFFAOYSA-N 0 2 451.468 1.170 40 0 JDABLN CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1OC ZINC000038756340 569807281 /nfs/dbraw/zinc/80/72/81/569807281.db2.gz ZXBZOEUJXDOVLB-UHFFFAOYSA-N 0 2 477.524 1.446 40 0 JDABLN O=C([O-])c1c[nH+]c(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1N1CCCCC1 ZINC000049469287 569848000 /nfs/dbraw/zinc/84/80/00/569848000.db2.gz HJNDEYFMNKNOCQ-UHFFFAOYSA-N 0 2 460.556 1.971 40 0 JDABLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H](O)[C@H]1COC2(CCCCC2)O1 ZINC000207082094 569874818 /nfs/dbraw/zinc/87/48/18/569874818.db2.gz JKTMZICCPXRFGQ-OMQSBVIBSA-N 0 2 493.557 1.403 40 0 JDABLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H](O)[C@H]1COC2(CCCCC2)O1 ZINC000207082094 569874819 /nfs/dbraw/zinc/87/48/19/569874819.db2.gz JKTMZICCPXRFGQ-OMQSBVIBSA-N 0 2 493.557 1.403 40 0 JDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)s1 ZINC000225029142 569970213 /nfs/dbraw/zinc/97/02/13/569970213.db2.gz PKUKDEHRLORRAW-UHFFFAOYSA-N 0 2 458.543 1.739 40 0 JDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)s1 ZINC000225205962 569982433 /nfs/dbraw/zinc/98/24/33/569982433.db2.gz PRQNHJUPSSCRSC-UHFFFAOYSA-N 0 2 472.570 1.849 40 0 JDABLN COC(=O)c1ccc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1 ZINC000409102417 570128863 /nfs/dbraw/zinc/12/88/63/570128863.db2.gz SSSGBFQGRMWLQZ-UHFFFAOYSA-N 0 2 490.563 1.598 40 0 JDABLN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 ZINC000021010370 195266349 /nfs/dbraw/zinc/26/63/49/195266349.db2.gz CEAHKLIOWQZPPP-TZMCWYRMSA-N 0 2 454.530 1.380 40 0 JDABLN O=c1[nH]c(=O)n(-c2ccccc2)c(O)c1C(c1ccccn1)c1c(=O)[nH]c(=O)n(-c2ccccc2)c1O ZINC000059417370 195399693 /nfs/dbraw/zinc/39/96/93/195399693.db2.gz BWGDTJYCQQNEJJ-UHFFFAOYSA-N 0 2 497.467 1.351 40 0 JDABLN CC(C)(CC(=O)[O-])CC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cc[nH+]c2)cc1 ZINC000004147923 519196071 /nfs/dbraw/zinc/19/60/71/519196071.db2.gz ONIAKLGUNUQQBW-ZCLUNYJNSA-N 0 2 497.512 1.366 40 0 biogenic,in-vitro JDABLN COc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1 ZINC000000922627 553857007 /nfs/dbraw/zinc/85/70/07/553857007.db2.gz HAINMZUOLFQCFW-UHFFFAOYSA-N 0 2 481.596 1.227 40 0 JDABLN O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1)N1CCOCC1 ZINC000000922628 553857040 /nfs/dbraw/zinc/85/70/40/553857040.db2.gz LTWCQLQSVBYCMO-UHFFFAOYSA-N 0 2 451.570 1.218 40 0 JDABLN Cn1c2c(nc(SCc3cc(=O)n4nc[nH]c4n3)n2Cc2ccccc2F)c(=O)n(C)c1=O ZINC000010337260 555691728 /nfs/dbraw/zinc/69/17/28/555691728.db2.gz JPZOALHUTNEZKJ-UHFFFAOYSA-N 0 2 468.474 1.057 40 0 JDABLN O=S(=O)(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ncccn2)CC1)c1ccccc1 ZINC000067870869 565117711 /nfs/dbraw/zinc/11/77/11/565117711.db2.gz JJRPHZZJTZZURO-PCCBWWKXSA-N 0 2 456.616 1.288 40 0 biogenic,in-vitro JDABLN Nc1cc(=O)[nH]c(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 ZINC000054363701 569590296 /nfs/dbraw/zinc/59/02/96/569590296.db2.gz OVWPNJNLYYTTDE-UHFFFAOYSA-N 0 2 452.543 1.730 40 0 JDABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408832151 570052774 /nfs/dbraw/zinc/05/27/74/570052774.db2.gz RJENPFHAGOGLIM-IHWMJMDHSA-N 0 2 468.491 1.014 40 0 JDABLN CC(=O)N[C@H]1C[C@@H](C(=O)[O-])[N@H+](CC(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1ccccc1 ZINC000257283872 570133836 /nfs/dbraw/zinc/13/38/36/570133836.db2.gz PAFVJBDTXIAHHS-SSPYTLHUSA-N 0 2 468.529 1.879 40 0 JDABLN CC(=O)N[C@H]1C[C@@H](C(=O)[O-])[N@@H+](CC(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1ccccc1 ZINC000257283872 570133837 /nfs/dbraw/zinc/13/38/37/570133837.db2.gz PAFVJBDTXIAHHS-SSPYTLHUSA-N 0 2 468.529 1.879 40 0 JDABLN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000021010368 195266405 /nfs/dbraw/zinc/26/64/05/195266405.db2.gz CEAHKLIOWQZPPP-GXTWGEPZSA-N 0 2 454.530 1.380 40 0 JDABLN CN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000000922613 553857061 /nfs/dbraw/zinc/85/70/61/553857061.db2.gz ABUWEALYJCRXFK-INIZCTEOSA-N 0 2 468.553 1.168 40 0 JDABLN Cc1cc(C)c(S(=O)(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1 ZINC000019593678 556355601 /nfs/dbraw/zinc/35/56/01/556355601.db2.gz RFQFCWZRWBAMRP-UHFFFAOYSA-N 0 2 467.978 1.361 40 0 JDABLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000207082049 569874750 /nfs/dbraw/zinc/87/47/50/569874750.db2.gz JKTMZICCPXRFGQ-WKWVNEEDSA-N 0 2 493.557 1.403 40 0 JDABLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000207082049 569874751 /nfs/dbraw/zinc/87/47/51/569874751.db2.gz JKTMZICCPXRFGQ-WKWVNEEDSA-N 0 2 493.557 1.403 40 0 JDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)s1 ZINC000225597482 570008577 /nfs/dbraw/zinc/00/85/77/570008577.db2.gz VQRKBKPFMKDYHX-UHFFFAOYSA-N 0 2 488.569 1.085 40 0 JDABLN Cc1ccc(C(=O)Oc2ccc(C(c3c(O)[nH]c(N)nc3=O)C3C(=O)N=C(N)NC3=O)cc2)cc1 ZINC000408922184 570077520 /nfs/dbraw/zinc/07/75/20/570077520.db2.gz NWDQXRJRYPOJEG-UHFFFAOYSA-N 0 2 476.449 1.622 40 0 JDABLN CC(=O)N[C@H]1C[C@@H](C(=O)[O-])[N@H+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]1c1ccccc1 ZINC000257257316 570125354 /nfs/dbraw/zinc/12/53/54/570125354.db2.gz KPAKNYRVAAEKCI-FIXSFTCYSA-N 0 2 468.529 1.879 40 0 JDABLN CC(=O)N[C@H]1C[C@@H](C(=O)[O-])[N@@H+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]1c1ccccc1 ZINC000257257316 570125356 /nfs/dbraw/zinc/12/53/56/570125356.db2.gz KPAKNYRVAAEKCI-FIXSFTCYSA-N 0 2 468.529 1.879 40 0 JDABLN CC(=O)N1CC[NH+]([C@H]2CC[N@H+](Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257282367 570133470 /nfs/dbraw/zinc/13/34/70/570133470.db2.gz OTLXWPQRJRGTSF-VXKWHMMOSA-N 0 2 460.619 1.338 40 0 JDABLN CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1nn2c(nc(C)cc2=O)[nH]1 ZINC000057730917 195359182 /nfs/dbraw/zinc/35/91/82/195359182.db2.gz UILPBMUSXCKMKQ-CQSZACIVSA-N 0 2 469.452 1.778 40 0 JDABLN O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000000922774 553857046 /nfs/dbraw/zinc/85/70/46/553857046.db2.gz OLYJSWQEEDSCNO-UHFFFAOYSA-N 0 2 464.569 1.013 40 0 JDABLN NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)c2cccc3ccccc32)cc1Cl ZINC000019593681 556355813 /nfs/dbraw/zinc/35/58/13/556355813.db2.gz UIKNHBHPUKYOKY-UHFFFAOYSA-N 0 2 475.957 1.589 40 0 JDABLN CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)ccc1OC ZINC000030866332 556383528 /nfs/dbraw/zinc/38/35/28/556383528.db2.gz YJFKQWDQEUQCTK-UHFFFAOYSA-N 0 2 491.551 1.755 40 0 JDABLN COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C[NH+]2CCN(c3ncccn3)CC2)cc1 ZINC000067870870 565117685 /nfs/dbraw/zinc/11/76/85/565117685.db2.gz NXCRTYARALIGRE-PCCBWWKXSA-N 0 2 486.642 1.296 40 0 biogenic,in-vitro JDABLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000207082141 569874773 /nfs/dbraw/zinc/87/47/73/569874773.db2.gz JKTMZICCPXRFGQ-CENDIDJXSA-N 0 2 493.557 1.403 40 0 JDABLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000207082141 569874774 /nfs/dbraw/zinc/87/47/74/569874774.db2.gz JKTMZICCPXRFGQ-CENDIDJXSA-N 0 2 493.557 1.403 40 0 JDABLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@H]1COC2(CCCCC2)O1 ZINC000207081999 569874812 /nfs/dbraw/zinc/87/48/12/569874812.db2.gz JKTMZICCPXRFGQ-PXTPFGJHSA-N 0 2 493.557 1.403 40 0 JDABLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@H]1COC2(CCCCC2)O1 ZINC000207081999 569874813 /nfs/dbraw/zinc/87/48/13/569874813.db2.gz JKTMZICCPXRFGQ-PXTPFGJHSA-N 0 2 493.557 1.403 40 0 JDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)s1 ZINC000225385896 569994380 /nfs/dbraw/zinc/99/43/80/569994380.db2.gz QQHHWLYSTMWCSK-UHFFFAOYSA-N 0 2 452.565 1.440 40 0 JDABLN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408832154 570052818 /nfs/dbraw/zinc/05/28/18/570052818.db2.gz RJENPFHAGOGLIM-MBSJSRAVSA-N 0 2 468.491 1.014 40 0 JDABLN Cn1c(O)c(C(c2cccc(F)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409088362 570123917 /nfs/dbraw/zinc/12/39/17/570123917.db2.gz LHECQXFZFKZCKA-UHFFFAOYSA-N 0 2 450.517 1.950 40 0 JDABLN Nc1nc(N)c2c([nH+]1)O[C@]1(C2)COCCN(C(=O)c2ccccc2-c2ccccc2C(=O)[O-])C1 ZINC000257298868 570138057 /nfs/dbraw/zinc/13/80/57/570138057.db2.gz RNOOJQNDBSDNQR-DEOSSOPVSA-N 0 2 461.478 1.853 40 0 JDABLN Nc1nc2c(c(N)[nH+]1)C[C@]1(COCCN(C(=O)c3ccccc3-c3ccccc3C(=O)[O-])C1)O2 ZINC000257298868 570138058 /nfs/dbraw/zinc/13/80/58/570138058.db2.gz RNOOJQNDBSDNQR-DEOSSOPVSA-N 0 2 461.478 1.853 40 0 JDABLN Nc1nc(N)c2c([nH+]1)O[C@@]1(C2)COCCN(C(=O)c2ccccc2-c2ccccc2C(=O)[O-])C1 ZINC000257298869 570138066 /nfs/dbraw/zinc/13/80/66/570138066.db2.gz RNOOJQNDBSDNQR-XMMPIXPASA-N 0 2 461.478 1.853 40 0 JDABLN Nc1nc2c(c(N)[nH+]1)C[C@@]1(COCCN(C(=O)c3ccccc3-c3ccccc3C(=O)[O-])C1)O2 ZINC000257298869 570138068 /nfs/dbraw/zinc/13/80/68/570138068.db2.gz RNOOJQNDBSDNQR-XMMPIXPASA-N 0 2 461.478 1.853 40 0 JDABLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000034704158 569649296 /nfs/dbraw/zinc/64/92/96/569649296.db2.gz JKTMZICCPXRFGQ-UHZRXMQZSA-N 0 2 493.557 1.403 40 0 JDABLN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000034704158 569649298 /nfs/dbraw/zinc/64/92/98/569649298.db2.gz JKTMZICCPXRFGQ-UHZRXMQZSA-N 0 2 493.557 1.403 40 0 JDABLN O=C1NC(=O)/C(=C\c2cc(I)c(O)c(I)c2)N1 ZINC000111506903 569860990 /nfs/dbraw/zinc/86/09/90/569860990.db2.gz LRRWJURNHFQIBJ-XVNBXDOJSA-N 0 2 455.977 1.782 40 0 JDABLN COC(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1 ZINC000223252428 569904903 /nfs/dbraw/zinc/90/49/03/569904903.db2.gz RDDVMGAYBISFGG-UHFFFAOYSA-N 0 2 470.525 1.304 40 0 JDABLN Cn1c(O)c(C(c2ccccc2F)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409103757 570129377 /nfs/dbraw/zinc/12/93/77/570129377.db2.gz FQBJECXXFCRGGO-UHFFFAOYSA-N 0 2 450.517 1.950 40 0 JDABLN CNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCN1C(=O)c1cc(C)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257328282 570146952 /nfs/dbraw/zinc/14/69/52/570146952.db2.gz XEZLDIFMGUFSTB-QFIPXVFZSA-N 0 2 464.614 1.841 40 0 JDABLN O[C@H]1C[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@@H]1N1CCN(c2ccccc2)CC1 ZINC000257331403 570148010 /nfs/dbraw/zinc/14/80/10/570148010.db2.gz XSRUUSMFLPORET-SVBPBHIXSA-N 0 2 466.626 1.765 40 0 JDABLN O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000004552273 194391934 /nfs/dbraw/zinc/39/19/34/194391934.db2.gz QHPSWBYUIKSQHA-UXHICEINSA-N 0 2 452.467 1.765 40 0 JDABLN O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000004552273 194391935 /nfs/dbraw/zinc/39/19/35/194391935.db2.gz QHPSWBYUIKSQHA-UXHICEINSA-N 0 2 452.467 1.765 40 0 JDABLN CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1OC ZINC000020460627 521747163 /nfs/dbraw/zinc/74/71/63/521747163.db2.gz KKHQIRFKKFZUGF-UHFFFAOYSA-N 0 2 491.551 1.837 40 0 JDABLN COc1ccccc1N1CCN(C(=O)[C@H]2C[N@@H+]3CC[C@@H]2C[C@@H]3Cn2cc(C[NH+](C)C)nn2)CC1 ZINC000008254042 554564568 /nfs/dbraw/zinc/56/45/68/554564568.db2.gz PUIGULDXDFGYKI-FCEUIQTBSA-N 0 2 467.618 1.408 40 0 biogenic,in-vitro JDABLN COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@@H]4C3=O)cc2)nc(OC)n1 ZINC000009183562 554956052 /nfs/dbraw/zinc/95/60/52/554956052.db2.gz ILLWYXGGGZFRGY-CMKMFDCUSA-N 0 2 456.480 1.606 40 0 JDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)s1 ZINC000223549966 569915608 /nfs/dbraw/zinc/91/56/08/569915608.db2.gz OLDOGVCFLZGHQB-UHFFFAOYSA-N 0 2 472.526 1.266 40 0 JDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)s1 ZINC000225730429 570018436 /nfs/dbraw/zinc/01/84/36/570018436.db2.gz FRWSAVGQYKUHCY-UHFFFAOYSA-N 0 2 472.555 1.708 40 0 JDABLN CC(=O)Nc1ccc2nc(NC(=O)C[N@@H+]3C[C@@H](O)[C@H](Oc4ccc(CC(=O)[O-])cc4)C3)sc2c1 ZINC000257275915 570131481 /nfs/dbraw/zinc/13/14/81/570131481.db2.gz NRMYFPOGKPVDNW-RTBURBONSA-N 0 2 484.534 1.944 40 0 JDABLN CC(=O)Nc1ccc2nc(NC(=O)C[N@H+]3C[C@@H](O)[C@H](Oc4ccc(CC(=O)[O-])cc4)C3)sc2c1 ZINC000257275915 570131483 /nfs/dbraw/zinc/13/14/83/570131483.db2.gz NRMYFPOGKPVDNW-RTBURBONSA-N 0 2 484.534 1.944 40 0 JDABLN CN(C[C@@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)Cc1csc(NS(C)(=O)=O)n1 ZINC000257339848 570150401 /nfs/dbraw/zinc/15/04/01/570150401.db2.gz ZDMKENUSDSSTER-NRFANRHFSA-N 0 2 490.611 1.490 40 0 JDABLN O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000004552272 194391842 /nfs/dbraw/zinc/39/18/42/194391842.db2.gz QHPSWBYUIKSQHA-PMACEKPBSA-N 0 2 452.467 1.765 40 0 JDABLN O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000004552272 194391844 /nfs/dbraw/zinc/39/18/44/194391844.db2.gz QHPSWBYUIKSQHA-PMACEKPBSA-N 0 2 452.467 1.765 40 0 JDABLN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 ZINC000021010374 195266384 /nfs/dbraw/zinc/26/63/84/195266384.db2.gz CEAHKLIOWQZPPP-OCCSQVGLSA-N 0 2 454.530 1.380 40 0 JDABLN S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1 ZINC000020503881 526384275 /nfs/dbraw/zinc/38/42/75/526384275.db2.gz ABMYIACXVVPSOJ-SONWIMMPSA-N 0 2 486.730 1.315 40 0 biogenic,in-vitro JDABLN COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)nc(OC)n1 ZINC000009139410 554934104 /nfs/dbraw/zinc/93/41/04/554934104.db2.gz ILLWYXGGGZFRGY-FRVJLOGJSA-N 0 2 456.480 1.606 40 0 JDABLN O=C(CSC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)NC1=NN(c2ccccc2)CC1=O ZINC000013572588 555511282 /nfs/dbraw/zinc/51/12/82/555511282.db2.gz MGOPBYPYDMGZIY-JKSUJKDBSA-N 0 2 481.603 1.805 40 0 JDABLN COc1cc(OC)c(S(=O)(=O)Nc2ccccc2NC(=O)CN2CCOCC2)cc1NC(C)=O ZINC000020109321 555645250 /nfs/dbraw/zinc/64/52/50/555645250.db2.gz WUDZPHNVSQDVSV-UHFFFAOYSA-N 0 2 492.554 1.734 40 0 JDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)s1 ZINC000222863677 569893043 /nfs/dbraw/zinc/89/30/43/569893043.db2.gz YWVOCBFFJVVXTA-UHFFFAOYSA-N 0 2 454.555 1.903 40 0 JDABLN O=C(CNc1nccs1)Nn1cnc2ccc(S(=O)(=O)Nc3nccs3)cc2c1=O ZINC000001651081 194130644 /nfs/dbraw/zinc/13/06/44/194130644.db2.gz TZLBEQSYWLOGRH-UHFFFAOYSA-N 0 2 463.526 1.293 40 0 JDABLN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1NC(=O)CN1CCOCC1 ZINC000020109319 555645224 /nfs/dbraw/zinc/64/52/24/555645224.db2.gz XVGMGWJJMBWICK-UHFFFAOYSA-N 0 2 462.528 1.725 40 0 JDABLN COc1cc(S(=O)(=O)Nc2ccccc2NC(=O)CN2CCOCC2)c(OC)cc1NC(C)=O ZINC000020109322 555645321 /nfs/dbraw/zinc/64/53/21/555645321.db2.gz RDNFUHLTNODYGN-UHFFFAOYSA-N 0 2 492.554 1.734 40 0 JDABLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000034704157 569649275 /nfs/dbraw/zinc/64/92/75/569649275.db2.gz JKTMZICCPXRFGQ-RMMWZPCPSA-N 0 2 493.557 1.403 40 0 JDABLN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000034704157 569649277 /nfs/dbraw/zinc/64/92/77/569649277.db2.gz JKTMZICCPXRFGQ-RMMWZPCPSA-N 0 2 493.557 1.403 40 0 JDABLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000034704159 569649352 /nfs/dbraw/zinc/64/93/52/569649352.db2.gz JKTMZICCPXRFGQ-UJMXGEILSA-N 0 2 493.557 1.403 40 0 JDABLN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1OC2(CCCCC2)O[C@H]1[C@H](O)[C@@H]1COC2(CCCCC2)O1 ZINC000034704159 569649353 /nfs/dbraw/zinc/64/93/53/569649353.db2.gz JKTMZICCPXRFGQ-UJMXGEILSA-N 0 2 493.557 1.403 40 0 JDABLN CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1 ZINC000216479078 569879088 /nfs/dbraw/zinc/87/90/88/569879088.db2.gz BYWNKEHMBFCLNM-CYBMUJFWSA-N 0 2 473.602 1.401 40 0 JDABLN CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1 ZINC000216479121 569879094 /nfs/dbraw/zinc/87/90/94/569879094.db2.gz BYWNKEHMBFCLNM-ZDUSSCGKSA-N 0 2 473.602 1.401 40 0 JDABLN COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)s1 ZINC000225114787 569975778 /nfs/dbraw/zinc/97/57/78/569975778.db2.gz FMBAZHNTJMJTCP-UHFFFAOYSA-N 0 2 460.559 1.751 40 0 JDABLN CC(=O)NCCCC[C@H]([NH3+])C(=O)N(C)CC1(O)CCN(c2cc(C)[nH+]c3ccncc32)CC1 ZINC000257217060 570113202 /nfs/dbraw/zinc/11/32/02/570113202.db2.gz CXFYUXSQXAEOIM-FQEVSTJZSA-N 0 2 456.591 1.362 40 0 JDABLN CNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCN1C(=O)c1cc(C)nc(C2(C)CC[NH+](C)CC2)n1 ZINC000257328281 570146978 /nfs/dbraw/zinc/14/69/78/570146978.db2.gz XEZLDIFMGUFSTB-JOCHJYFZSA-N 0 2 464.614 1.841 40 0 JDABLN CN(C[C@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)Cc1csc(NS(C)(=O)=O)n1 ZINC000257339849 570150381 /nfs/dbraw/zinc/15/03/81/570150381.db2.gz ZDMKENUSDSSTER-OAQYLSRUSA-N 0 2 490.611 1.490 40 0 JDABLN