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)Cc1c(C)c2ccc(O)c(C[N@@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2oc1=O ZINC000085877159 558851490 /nfs/dbraw/zinc/85/14/90/558851490.db2.gz FMZMZERQRMDNSC-OWJWWREXSA-N 1 2 413.514 3.923 40 10 HHCBLO COC(=O)Cc1c(C)c2ccc(O)c(C[N@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2oc1=O ZINC000085877159 558851493 /nfs/dbraw/zinc/85/14/93/558851493.db2.gz FMZMZERQRMDNSC-OWJWWREXSA-N 1 2 413.514 3.923 40 10 HHCBLO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(C(C)(C)C)ccc3O)CC2)cc1 ZINC000019313357 560872626 /nfs/dbraw/zinc/87/26/26/560872626.db2.gz YUXCLQGAPIMKBS-UHFFFAOYSA-N 1 2 402.560 3.505 40 10 HHCBLO Cc1cc2[nH+]cn(CCC(=O)N[C@@H](C)c3ccc(N4CCOCC4)cc3)c2cc1C ZINC000019661153 132468617 /nfs/dbraw/zinc/46/86/17/132468617.db2.gz MUTLAWCTXAMSRO-IBGZPJMESA-N 1 2 406.530 3.757 40 10 HHCBLO COC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)CC1 ZINC000023230777 568509456 /nfs/dbraw/zinc/50/94/56/568509456.db2.gz RJYFEDGPEXZVEE-VQERKYHCSA-N 1 2 420.469 3.619 40 10 HHCBLO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc(OCc4ccccc4)c3)S2)CC1 ZINC000019842405 558294307 /nfs/dbraw/zinc/29/43/07/558294307.db2.gz NRHIENPXMJCCLZ-PGMHBOJBSA-N 1 2 407.539 3.873 40 10 HHCBLO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1Cl ZINC000017090416 560865271 /nfs/dbraw/zinc/86/52/71/560865271.db2.gz IIJSZHAXXIXEKI-MOSHPQCFSA-N 1 2 415.852 3.809 40 10 HHCBLO COc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3Cc3ccccc3)CC2)cc1 ZINC000057670707 568494855 /nfs/dbraw/zinc/49/48/55/568494855.db2.gz KERDLPBOIDRFEN-HSZRJFAPSA-N 1 2 420.561 3.639 40 10 HHCBLO COc1ccc(N2CC[NH+]([C@@H](CC(C)C)c3nnnn3Cc3ccccc3)CC2)cc1 ZINC000057670705 568494891 /nfs/dbraw/zinc/49/48/91/568494891.db2.gz KERDLPBOIDRFEN-QHCPKHFHSA-N 1 2 420.561 3.639 40 10 HHCBLO CCCC[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670687 568494909 /nfs/dbraw/zinc/49/49/09/568494909.db2.gz BYXPSODUIRDAKQ-HSZRJFAPSA-N 1 2 420.561 3.784 40 10 HHCBLO COC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)CC1 ZINC000102988141 569050341 /nfs/dbraw/zinc/05/03/41/569050341.db2.gz RJYFEDGPEXZVEE-NZXNHFJFSA-N 1 2 420.469 3.619 40 10 HHCBLO Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000197582853 569361417 /nfs/dbraw/zinc/36/14/17/569361417.db2.gz QWTTXJREEIVQLV-HMAPJEAMSA-N 1 2 414.534 3.930 40 10 HHCBLO O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)NC1=[NH+]CCS1 ZINC000005370730 557647156 /nfs/dbraw/zinc/64/71/56/557647156.db2.gz JYZCBPXQUVVGCI-SQFISAMPSA-N 1 2 419.597 3.667 40 10 HHCBLO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(C)cc(C(C)(C)C)c3O)CC2)cc1 ZINC000019313334 560872633 /nfs/dbraw/zinc/87/26/33/560872633.db2.gz QNFCBZQQMDYINO-UHFFFAOYSA-N 1 2 416.587 3.813 40 10 HHCBLO COc1cc([C@H](Nc2cccc[nH+]2)c2cc3c(cc2O)OCO3)cc(OC)c1OC ZINC000003053284 557443446 /nfs/dbraw/zinc/44/34/46/557443446.db2.gz LAMGRAMZRMRRMH-NRFANRHFSA-N 1 2 410.426 3.743 40 10 HHCBLO Cc1ccc(COc2ccccc2/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)cc1 ZINC000013547698 558538276 /nfs/dbraw/zinc/53/82/76/558538276.db2.gz LCIBJRFUIKNPLN-QNGOZBTKSA-N 1 2 407.539 3.792 40 10 HHCBLO Cc1nc(C[N@H+](C)Cc2ccc(N3CCCC3)cc2)nc2c1CCC(=O)N2CC1CC1 ZINC000019698058 558965742 /nfs/dbraw/zinc/96/57/42/558965742.db2.gz CCFRFSCEPCMHLA-UHFFFAOYSA-N 1 2 419.573 3.706 40 10 HHCBLO Cc1nc(C[N@@H+](C)Cc2ccc(N3CCCC3)cc2)nc2c1CCC(=O)N2CC1CC1 ZINC000019698058 558965744 /nfs/dbraw/zinc/96/57/44/558965744.db2.gz CCFRFSCEPCMHLA-UHFFFAOYSA-N 1 2 419.573 3.706 40 10 HHCBLO Cc1[nH]c2ccc(NC=C3C(=O)NC(=O)N(c4cccc5ccccc54)C3=O)cc2[nH+]1 ZINC000408533949 557319036 /nfs/dbraw/zinc/31/90/36/557319036.db2.gz UDQPGQUKJFTIDC-SFQUDFHCSA-N 1 2 411.421 3.603 40 10 HHCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3C(C)(C)C)c3ccc(C)cc3)CC2)cc1 ZINC000020139299 560881002 /nfs/dbraw/zinc/88/10/02/560881002.db2.gz GNEKUGIRCMDEKH-JOCHJYFZSA-N 1 2 420.561 3.657 40 10 HHCBLO CCC[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670808 568494802 /nfs/dbraw/zinc/49/48/02/568494802.db2.gz KVUFGSOELGKXIN-JOCHJYFZSA-N 1 2 424.524 3.533 40 10 HHCBLO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]Cc1ccc(Cl)cc1 ZINC000017090419 560865249 /nfs/dbraw/zinc/86/52/49/560865249.db2.gz WTWMGLIKPXDVMD-MOSHPQCFSA-N 1 2 415.852 3.809 40 10 HHCBLO COc1ccc(N2CC[NH+]([C@H](c3nnnn3C(C)(C)C)c3ccc(C)cc3)CC2)cc1 ZINC000020139296 560881007 /nfs/dbraw/zinc/88/10/07/560881007.db2.gz GNEKUGIRCMDEKH-QFIPXVFZSA-N 1 2 420.561 3.657 40 10 HHCBLO CN(C)c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccccc3)no2)cc1 ZINC000015675516 291250442 /nfs/dbraw/zinc/25/04/42/291250442.db2.gz ABDPAUUULGARPI-NRFANRHFSA-N 1 2 400.486 3.825 40 10 biogenic,in-vitro HHCBLO CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670807 568494895 /nfs/dbraw/zinc/49/48/95/568494895.db2.gz KVUFGSOELGKXIN-QFIPXVFZSA-N 1 2 424.524 3.533 40 10 HHCBLO COc1cc(N2Cc3ccccc3[C@@H](c3[nH+]ccn3Cc3csc(C)n3)C2)ncn1 ZINC000306134640 568896532 /nfs/dbraw/zinc/89/65/32/568896532.db2.gz NUAOSBRSWWIVQA-IBGZPJMESA-N 1 2 418.526 3.647 40 10 HHCBLO COc1ccc([N@@H+](C)CCCNC(=O)c2cccc(I)c2)cc1 ZINC000224967427 568606610 /nfs/dbraw/zinc/60/66/10/568606610.db2.gz MUPJTQQBFDFULP-UHFFFAOYSA-N 1 2 424.282 3.556 40 10 HHCBLO COc1ccc([N@H+](C)CCCNC(=O)c2cccc(I)c2)cc1 ZINC000224967427 568606609 /nfs/dbraw/zinc/60/66/09/568606609.db2.gz MUPJTQQBFDFULP-UHFFFAOYSA-N 1 2 424.282 3.556 40 10 HHCBLO CCCC[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670684 568494814 /nfs/dbraw/zinc/49/48/14/568494814.db2.gz BYXPSODUIRDAKQ-QHCPKHFHSA-N 1 2 420.561 3.784 40 10 HHCBLO COc1cc(N2Cc3ccccc3[C@H](c3[nH+]ccn3Cc3csc(C)n3)C2)ncn1 ZINC000306134641 568896440 /nfs/dbraw/zinc/89/64/40/568896440.db2.gz NUAOSBRSWWIVQA-LJQANCHMSA-N 1 2 418.526 3.647 40 10 HHCBLO CCC(C)(C)n1nnnc1[C@@H](c1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000020139954 560881135 /nfs/dbraw/zinc/88/11/35/560881135.db2.gz ZQXOJBYWDMONNS-JOCHJYFZSA-N 1 2 420.561 3.738 40 10 HHCBLO CCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000020139951 560881179 /nfs/dbraw/zinc/88/11/79/560881179.db2.gz ZQXOJBYWDMONNS-QFIPXVFZSA-N 1 2 420.561 3.738 40 10 HHCBLO COc1cc([C@@H](Nc2cccc[nH+]2)c2cc3c(cc2O)OCO3)cc(OC)c1OC ZINC000001586967 557274429 /nfs/dbraw/zinc/27/44/29/557274429.db2.gz LAMGRAMZRMRRMH-OAQYLSRUSA-N 1 2 410.426 3.743 40 10 HHCBLO Cc1ccc(COc2ccc(/C=C3\SC(N4CC[NH+](C)CC4)=NC3=O)cc2)cc1 ZINC000006841163 557726388 /nfs/dbraw/zinc/72/63/88/557726388.db2.gz SWJVYXQYLXIWLC-QNGOZBTKSA-N 1 2 407.539 3.792 40 10 HHCBLO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(C)c(Br)c3)CC2)cc1 ZINC000057720149 569053753 /nfs/dbraw/zinc/05/37/53/569053753.db2.gz IHLZYCHTHZZMMJ-UHFFFAOYSA-N 1 2 418.335 3.527 40 10 HHCBLO Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000408964972 560658976 /nfs/dbraw/zinc/65/89/76/560658976.db2.gz JGBOCJLQPHVMGF-FYJGNVAPSA-N 1 2 414.465 3.772 40 10 HHCBLO Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000108986069 569361365 /nfs/dbraw/zinc/36/13/65/569361365.db2.gz STUYHLVZRMAJFN-JCMHNJIXSA-N 1 2 400.482 3.622 40 10 HHCBLO CN(C)c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(F)cc3)no2)cc1 ZINC000015675754 291250435 /nfs/dbraw/zinc/25/04/35/291250435.db2.gz YYMUYDBRQXIDQQ-NRFANRHFSA-N 1 2 418.476 3.964 40 10 biogenic,in-vitro HHCBLO Cc1cc2[nH+]cn(CCC(=O)N[C@H](C)c3ccc(N4CCOCC4)cc3)c2cc1C ZINC000019661151 558952400 /nfs/dbraw/zinc/95/24/00/558952400.db2.gz MUTLAWCTXAMSRO-LJQANCHMSA-N 1 2 406.530 3.757 40 10 HHCBLO COC(=O)Cc1c(C)c2ccc(O)c(C[N@@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2oc1=O ZINC000085877165 559057699 /nfs/dbraw/zinc/05/76/99/559057699.db2.gz FMZMZERQRMDNSC-OYLFLEFRSA-N 1 2 413.514 3.923 40 10 HHCBLO COC(=O)Cc1c(C)c2ccc(O)c(C[N@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2oc1=O ZINC000085877165 559057701 /nfs/dbraw/zinc/05/77/01/559057701.db2.gz FMZMZERQRMDNSC-OYLFLEFRSA-N 1 2 413.514 3.923 40 10 HHCBLO