smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCNC(=O)N=C(N)NCCCN1CC[NH+](CCCNC(N)=NC(=O)NCCCCCC)CC1 ZINC000022463220 553742551 /nfs/dbraw/zinc/74/25/51/553742551.db2.gz OKWNVUAQDQVEOQ-UHFFFAOYSA-N 1 0 538.786 1.982 40 30 in-man KDEBRO CCOC(=O)[C@]1(C)C(C(=O)C(=O)NCCN2CC[NH2+]CC2)=C(Nc2ccccc2)C(=O)N1c1ccccc1 ZINC000066091520 554527912 /nfs/dbraw/zinc/52/79/12/554527912.db2.gz MJYLUYVYZYWPQE-NDEPHWFRSA-N 1 0 519.602 1.312 40 30 KDEBRO CCOC(=O)[C@@]1(C)C(C(=O)C(=O)NCCN2CC[NH2+]CC2)=C(Nc2ccccc2)C(=O)N1c1ccccc1 ZINC000066091521 554527949 /nfs/dbraw/zinc/52/79/49/554527949.db2.gz MJYLUYVYZYWPQE-MUUNZHRXSA-N 1 0 519.602 1.312 40 30 KDEBRO C=C(C[NH+](C)C)C(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000066124521 554528826 /nfs/dbraw/zinc/52/88/26/554528826.db2.gz CZQYJARXPRSTCI-BDVBWOLYSA-N 1 0 535.546 1.449 40 30 KDEBRO C=C(C[NH+](C)C)C(=O)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000066124523 554528807 /nfs/dbraw/zinc/52/88/07/554528807.db2.gz CZQYJARXPRSTCI-YZUYXXDVSA-N 1 0 535.546 1.449 40 30 KDEBRO C=C(C[NH+](C)C)C(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000066124525 554528816 /nfs/dbraw/zinc/52/88/16/554528816.db2.gz CZQYJARXPRSTCI-BMLQBVLXSA-N 1 0 535.546 1.449 40 30 KDEBRO C=C(C[NH+](C)C)C(=O)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000066124526 554528924 /nfs/dbraw/zinc/52/89/24/554528924.db2.gz CZQYJARXPRSTCI-VEGUDHRVSA-N 1 0 535.546 1.449 40 30 KDEBRO C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@H](OCCOCCOCCOCCOCCOCCOCCOC)[C@@H]3O5 ZINC000095564694 553704615 /nfs/dbraw/zinc/70/46/15/553704615.db2.gz XNKCCCKFOQNXKV-ZRSCBOBOSA-N 1 0 651.794 1.864 40 30 fda KDEBRO CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(/C)[C@H]1OC(N)=O)C2=O ZINC000100006548 554178580 /nfs/dbraw/zinc/17/85/80/554178580.db2.gz KUFRQPKVAWMTJO-QSTRRNJOSA-N 1 0 616.756 1.913 40 30 in-vitro KDEBRO CO[C@@H]1C[C@@H](C)CC2=C(NCC[NH+](C)C)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](OC)[C@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@H]1O)C2=O ZINC000100006549 554178492 /nfs/dbraw/zinc/17/84/92/554178492.db2.gz KUFRQPKVAWMTJO-XYPQSWNUSA-N 1 0 616.756 1.913 40 30 in-vitro KDEBRO CON=[N+](O)C(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)N(O)N=[O+]C ZINC000100236541 554258624 /nfs/dbraw/zinc/25/86/24/554258624.db2.gz OGAOEHVFVOSDIM-AUYXYSRISA-N 1 0 504.499 1.542 40 30 KDEBRO Cc1ccc(S(=O)(=O)NC(=[NH2+])NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O)cc1 ZINC000100362624 554346578 /nfs/dbraw/zinc/34/65/78/554346578.db2.gz SLAJWLVVCNTORR-INIZCTEOSA-N 1 0 525.584 1.078 40 30 KDEBRO O=C(NCCO)c1cc[n+](CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc3c(c2)OCCO3)cc1 ZINC000100466413 554397750 /nfs/dbraw/zinc/39/77/50/554397750.db2.gz BVDFDQSBXRRJHU-OOAXWGSJSA-O 1 0 523.482 1.800 40 30 KDEBRO Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)ccc12 ZINC000150341266 571458070 /nfs/dbraw/zinc/45/80/70/571458070.db2.gz JLKJMNJZJBEYLQ-SDHSZQHLSA-N 1 0 665.748 1.191 40 30 KDEBRO CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000167296698 571552808 /nfs/dbraw/zinc/55/28/08/571552808.db2.gz PPUGEVRMBYCGHM-JTHBVZDNSA-N 1 0 584.634 1.139 40 30 KDEBRO CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000167296788 571552809 /nfs/dbraw/zinc/55/28/09/571552809.db2.gz PPUGEVRMBYCGHM-GGAORHGYSA-N 1 0 584.634 1.139 40 30 KDEBRO CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000167296914 571552711 /nfs/dbraw/zinc/55/27/11/571552711.db2.gz PPUGEVRMBYCGHM-FYYLOGMGSA-N 1 0 584.634 1.139 40 30 KDEBRO Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](NC(=O)c3ccccc3)C(C)C)ccc12 ZINC000196903957 1066221987 /nfs/dbraw/zinc/22/19/87/1066221987.db2.gz PDUGCIODBWSTTA-ATIYNZHBSA-N 1 0 591.669 1.149 40 30 KDEBRO Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](NC(=O)c3ccccc3)C(C)C)ccc12 ZINC000196903971 1066222068 /nfs/dbraw/zinc/22/20/68/1066222068.db2.gz PDUGCIODBWSTTA-BKMJKUGQSA-N 1 0 591.669 1.149 40 30 KDEBRO Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@@H](NC(=O)c3ccccc3)C(C)C)ccc12 ZINC000196903979 1066221833 /nfs/dbraw/zinc/22/18/33/1066221833.db2.gz PDUGCIODBWSTTA-GJZUVCINSA-N 1 0 591.669 1.149 40 30 KDEBRO C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)c(OC)c2)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217373313 571601273 /nfs/dbraw/zinc/60/12/73/571601273.db2.gz XIJRDFVGQVIJRO-BCDQWZCSSA-N 1 0 520.586 1.778 40 30 KDEBRO C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)c(OC)c2)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217373390 571600996 /nfs/dbraw/zinc/60/09/96/571600996.db2.gz XIJRDFVGQVIJRO-TWUWCHPWSA-N 1 0 520.586 1.778 40 30 KDEBRO C=CCN1C(=O)NC(=O)[C@](Cc2ccc3c(c2)OCO3)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217377208 1066356050 /nfs/dbraw/zinc/35/60/50/1066356050.db2.gz NZNQLCQHUFXWBR-CUMRGQLISA-N 1 0 504.543 1.490 40 30 KDEBRO C=CCN1C(=O)NC(=O)[C@@](Cc2ccc3c(c2)OCO3)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217377290 1066356188 /nfs/dbraw/zinc/35/61/88/1066356188.db2.gz NZNQLCQHUFXWBR-DSNGTPCMSA-N 1 0 504.543 1.490 40 30 KDEBRO C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)cc2OC)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217404818 1066356554 /nfs/dbraw/zinc/35/65/54/1066356554.db2.gz UGQWHTAYFDHAJJ-HQAUOVNASA-N 1 0 520.586 1.778 40 30 KDEBRO C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)cc2OC)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217404906 1066356611 /nfs/dbraw/zinc/35/66/11/1066356611.db2.gz UGQWHTAYFDHAJJ-MHSYPZLLSA-N 1 0 520.586 1.778 40 30 KDEBRO COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C#N)cc4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253396833 572284122 /nfs/dbraw/zinc/28/41/22/572284122.db2.gz FBUOZHFNXBKXFG-JGDRUYDSSA-N 1 0 575.666 1.462 40 30 KDEBRO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(N2CC[NH+](C)CC2)ccc1[N+](=O)[O-] ZINC000408952333 1066399604 /nfs/dbraw/zinc/39/96/04/1066399604.db2.gz NYQANRWRZMRGOA-AVMFPXLXSA-N 1 0 611.656 1.867 40 30 KDEBRO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(N2CC[NH+](C)CC2)ccc1[N+](=O)[O-] ZINC000408952336 1066399510 /nfs/dbraw/zinc/39/95/10/1066399510.db2.gz NYQANRWRZMRGOA-PSTCCKRPSA-N 1 0 611.656 1.867 40 30 KDEBRO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(N2CC[NH+](C)CC2)ccc1[N+](=O)[O-] ZINC000408952340 1066399703 /nfs/dbraw/zinc/39/97/03/1066399703.db2.gz NYQANRWRZMRGOA-XQGAZVOYSA-N 1 0 611.656 1.867 40 30 KDEBRO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(N2CC[NH+](C)CC2)ccc1[N+](=O)[O-] ZINC000408952342 1066399322 /nfs/dbraw/zinc/39/93/22/1066399322.db2.gz NYQANRWRZMRGOA-ZXLOOTFSSA-N 1 0 611.656 1.867 40 30 KDEBRO C=NN=C1C=CC(=NCCC[N@H+](C)CCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@H]23)C([N+](=O)[O-])=C1 ZINC000521838258 1066204071 /nfs/dbraw/zinc/20/40/71/1066204071.db2.gz FNLKJRIZDFVGJY-LNWAQYFGSA-N 1 0 532.671 1.768 40 30 KDEBRO C=NN=C1C=CC(=NCCC[N@H+](C)CCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C([N+](=O)[O-])=C1 ZINC000521838259 1066204531 /nfs/dbraw/zinc/20/45/31/1066204531.db2.gz FNLKJRIZDFVGJY-VMGCNTLDSA-N 1 0 532.671 1.768 40 30 KDEBRO C=NN=C1C=CC(=NCCC[N@H+](C)CCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@H]23)C([N+](=O)[O-])=C1 ZINC000521838260 1066204388 /nfs/dbraw/zinc/20/43/88/1066204388.db2.gz FNLKJRIZDFVGJY-WWNQBRCGSA-N 1 0 532.671 1.768 40 30 KDEBRO C=NN=C1C=CC(=NCCC[N@H+](C)CCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C([N+](=O)[O-])=C1 ZINC000521838261 1066204549 /nfs/dbraw/zinc/20/45/49/1066204549.db2.gz FNLKJRIZDFVGJY-ZIAKJIGISA-N 1 0 532.671 1.768 40 30 KDEBRO