smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3c4cccc5c4c(ccc5CC[N+]45CC[N+](CCCO)(CC4)CC5)S3(=O)=O)[C@H](C)[C@H]12 ZINC000003960072 561691092 /nfs/dbraw/zinc/69/10/92/561691092.db2.gz BUCZFXMWPCBGQS-FJRKQDPPSA-O 1 0 626.776 1.130 1 5 KDBFRO C[C@H](NC(=O)[C@@H](Cc1ccc(OCC[N+](C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000006040896 561702251 /nfs/dbraw/zinc/70/22/51/561702251.db2.gz ZLDPJFBIUFFIKL-WDDWZANVSA-O 1 0 641.790 1.041 1 5 KDBFRO C[C@@H](NC(=O)[C@@H](Cc1ccc(OCC[N+](C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000006040897 717103424 /nfs/dbraw/zinc/10/34/24/717103424.db2.gz ZLDPJFBIUFFIKL-VYCLJVNGSA-O 1 0 641.790 1.041 1 5 KDBFRO C[C@H](NC(=O)[C@@H](Cc1ccc(OCC[N+](C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000006040898 561702242 /nfs/dbraw/zinc/70/22/42/561702242.db2.gz 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C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3c4cccc5cc(CC[N+]67CC[N+](CCCO)(CC6)CC7)cc(c45)S3(=O)=O)[C@H](C)[C@H]12 ZINC000027736230 561881851 /nfs/dbraw/zinc/88/18/51/561881851.db2.gz DIGPYEOEQHJWHW-FJRKQDPPSA-O 1 0 626.776 1.130 1 5 KDBFRO COC(=O)[C@H](N)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H]([NH3+])CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC ZINC000028353639 561916000 /nfs/dbraw/zinc/91/60/00/561916000.db2.gz XDIDVZCYOPSFLI-LCCIFMGJSA-N 1 0 706.753 1.901 1 5 KDBFRO COC(=O)[C@H](N)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H]([NH3+])CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC ZINC000028353646 561916032 /nfs/dbraw/zinc/91/60/32/561916032.db2.gz XDIDVZCYOPSFLI-IGJXTZBESA-N 1 0 706.753 1.901 1 5 KDBFRO O=C(Cc1cccc2ccccc21)NCCNC(=O)C1(NC(=O)C(=O)c2ccc([N+](=O)[O-])cc2)CC[NH2+]CC1 ZINC000028460563 561925055 /nfs/dbraw/zinc/92/50/55/561925055.db2.gz LXEXPAHRJXQNDF-UHFFFAOYSA-N 1 0 531.569 1.644 1 5 KDBFRO C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC12CC3CC(CC(C3)C1)C2)C(N)=O ZINC000029220316 562007055 /nfs/dbraw/zinc/00/70/55/562007055.db2.gz HYFXOYYGICAEKJ-QZOMCTQSSA-N 1 0 705.813 1.095 1 5 KDBFRO CS(=O)(=O)NCCN([C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000029479775 562027035 /nfs/dbraw/zinc/02/70/35/562027035.db2.gz UAYRVYWMKPHXLJ-GCJKJVERSA-N 1 0 508.622 1.897 1 5 KDBFRO CO[C@H]1[C@@H](O)[C@@H]([NH3+])[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(N)C4=O)O[C@H]1CO ZINC000040822336 562079939 /nfs/dbraw/zinc/07/99/39/562079939.db2.gz LJHUZCDEMKPUKT-WYMMUONXSA-N 1 0 515.526 1.492 1 5 KDBFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCO)(CC5)CC6)cc3C4=O)C[C@H]12 ZINC000043335429 562647897 /nfs/dbraw/zinc/64/78/97/562647897.db2.gz FGBAESNCYIFUKG-XNGAFNEISA-O 1 0 545.636 1.458 1 5 KDBFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCO)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12 ZINC000043352216 562647934 /nfs/dbraw/zinc/64/79/34/562647934.db2.gz WPFSJTZMGJKBDS-GZDBSDBOSA-O 1 0 559.663 1.704 1 5 KDBFRO CCN(CCc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000043641021 562650498 /nfs/dbraw/zinc/65/04/98/562650498.db2.gz IPXPUAQUCPKZDT-XZOQPEGZSA-N 1 0 545.662 1.616 1 5 KDBFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCCC(N)=O)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12 ZINC000043845708 562651006 /nfs/dbraw/zinc/65/10/06/562651006.db2.gz UMJQSXLNXRAWHA-HORZQVPESA-P 1 0 600.716 1.978 1 5 KDBFRO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCCO)(CC5)CC6)cc3C4=O)C[C@H]12 ZINC000043860567 562651050 /nfs/dbraw/zinc/65/10/50/562651050.db2.gz JKFFYTHIQRLYGR-UHNRRYHRSA-O 1 0 559.663 1.848 1 5 KDBFRO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](CCCn4c(C)ncc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 ZINC000045283844 562660087 /nfs/dbraw/zinc/66/00/87/562660087.db2.gz JDEGQQUIWFXQQD-IBGZPJMESA-N 1 0 503.535 1.912 1 5 KDBFRO CC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c2ccccc2[nH]c1Sc1ncccc1[N+](=O)[O-])C(N)=O ZINC000071335065 562719688 /nfs/dbraw/zinc/71/96/88/562719688.db2.gz QNQWSYHUJYXYGA-OALUTQOASA-N 1 0 527.607 1.769 1 5 KDBFRO COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(N)=[NH2+])cc3[N+](=O)[O-])CC2)c(OC)c1OC ZINC000072118638 562723591 /nfs/dbraw/zinc/72/35/91/562723591.db2.gz JEWIXNITEVWRQP-UHFFFAOYSA-N 1 0 516.555 1.440 1 5 KDBFRO C[N+](C)(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N ZINC000073198499 562735763 /nfs/dbraw/zinc/73/57/63/562735763.db2.gz QGRAENXHLADQAB-UHFFFAOYSA-O 1 0 505.452 1.513 1 5 KDBFRO C[N+](C)(CCCCCNS(=O)(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N ZINC000073198500 562735770 /nfs/dbraw/zinc/73/57/70/562735770.db2.gz FQJXXHQDTPOCQP-UHFFFAOYSA-O 1 0 519.479 1.903 1 5 KDBFRO Cn1c2ncn(CCC[N+]3(C)[C@@H]4CC[C@H]3C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C4)c2c(=O)n(C)c1=O ZINC000100658184 717143746 /nfs/dbraw/zinc/14/37/46/717143746.db2.gz NJXRGJDEJJTUCV-FRIYNOTQSA-N 1 0 510.615 1.283 1 5 KDBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(C)C ZINC000169307609 562853877 /nfs/dbraw/zinc/85/38/77/562853877.db2.gz XSWLAVGIXUKFCC-QALZTRBASA-O 1 0 647.882 1.264 1 5 KDBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](CO)C(C)C ZINC000169307610 562853868 /nfs/dbraw/zinc/85/38/68/562853868.db2.gz XSWLAVGIXUKFCC-DUGYJJFCSA-O 1 0 647.882 1.264 1 5 KDBFRO CCC[C@@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O ZINC000169307611 562853873 /nfs/dbraw/zinc/85/38/73/562853873.db2.gz LHBYWCDZJQIVPY-QALZTRBASA-O 1 0 647.882 1.408 1 5 KDBFRO CCC[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O ZINC000169307613 562853861 /nfs/dbraw/zinc/85/38/61/562853861.db2.gz LHBYWCDZJQIVPY-WCSHJNDUSA-O 1 0 647.882 1.408 1 5 KDBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H]1CCCC[C@@H]1O ZINC000169307615 562853879 /nfs/dbraw/zinc/85/38/79/562853879.db2.gz DNPNLNLFPCVGQD-RKIKPYJTSA-O 1 0 659.893 1.550 1 5 KDBFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC1(CO)CCCC1 ZINC000169307619 562853869 /nfs/dbraw/zinc/85/38/69/562853869.db2.gz SVEXWFCEEVBBRH-ABYARXGNSA-O 1 0 659.893 1.552 1 5 KDBFRO CCCNC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O ZINC000169307624 562853887 /nfs/dbraw/zinc/85/38/87/562853887.db2.gz SYUAULXJVJGBMF-WHHDSKRTSA-O 1 0 603.829 1.657 1 5 KDBFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000169307670 562853908 /nfs/dbraw/zinc/85/39/08/562853908.db2.gz IYNXOWDBMYJFIU-WWMNZPEASA-O 1 0 789.793 1.150 1 5 KDBFRO CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000169349458 562862570 /nfs/dbraw/zinc/86/25/70/562862570.db2.gz LVZVUZUDRDMDPR-UJOGNLFBSA-N 1 0 839.692 1.161 1 5 KDBFRO CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000169349459 562862568 /nfs/dbraw/zinc/86/25/68/562862568.db2.gz LVZVUZUDRDMDPR-KQFVITFDSA-N 1 0 839.692 1.161 1 5 KDBFRO CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000169349467 562862555 /nfs/dbraw/zinc/86/25/55/562862555.db2.gz VUNSGMTWWHNMCR-UJOGNLFBSA-N 1 0 748.241 1.210 1 5 KDBFRO CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000169349469 562862546 /nfs/dbraw/zinc/86/25/46/562862546.db2.gz VUNSGMTWWHNMCR-KQFVITFDSA-N 1 0 748.241 1.210 1 5 KDBFRO CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000169349485 562862586 /nfs/dbraw/zinc/86/25/86/562862586.db2.gz KVQGJJITMKEOIT-UJOGNLFBSA-N 1 0 839.692 1.161 1 5 KDBFRO CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000169349486 562862604 /nfs/dbraw/zinc/86/26/04/562862604.db2.gz KVQGJJITMKEOIT-KQFVITFDSA-N 1 0 839.692 1.161 1 5 KDBFRO CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000169349526 562862648 /nfs/dbraw/zinc/86/26/48/562862648.db2.gz WRDMFXUZEGBCFH-UJOGNLFBSA-N 1 0 748.241 1.210 1 5 KDBFRO CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000169349527 562862656 /nfs/dbraw/zinc/86/26/56/562862656.db2.gz WRDMFXUZEGBCFH-KQFVITFDSA-N 1 0 748.241 1.210 1 5 KDBFRO O=C(Nc1ccc([N+](=O)[O-])cn1)[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000169694473 562865276 /nfs/dbraw/zinc/86/52/76/562865276.db2.gz DAELDRHQUFFKCS-JKEJHZGNSA-N 1 0 506.515 1.693 1 5 KDBFRO O=C(Nc1ccc([N+](=O)[O-])cn1)[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000169694474 562865309 /nfs/dbraw/zinc/86/53/09/562865309.db2.gz DAELDRHQUFFKCS-DLTOXUROSA-N 1 0 506.515 1.693 1 5 KDBFRO CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C1CC[N+](C)(C)CC1)C(C)(C)C)C(=O)C(=O)NCc1ccccc1 ZINC000204167123 562874364 /nfs/dbraw/zinc/87/43/64/562874364.db2.gz NYPGUDOIKBWOES-GRYUFTJMSA-O 1 0 558.744 1.535 1 5 KDBFRO CC(C)=CCc1cc(C(=O)OCC[N+](C)(C)C)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000238745263 717162347 /nfs/dbraw/zinc/16/23/47/717162347.db2.gz XJVGWFDOEXGVCZ-MOBZEUQDSA-N 1 0 522.659 1.746 1 5 KDBFRO CN(C)[N+](O)=NOc1cc(O[N-][N+](=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000377848966 562896528 /nfs/dbraw/zinc/89/65/28/562896528.db2.gz XSHGWKXNTLFMRB-UHFFFAOYSA-O 1 0 697.597 1.886 1 5 KDBFRO Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCCO)cc3)(CCCc3ccc(OCC(=O)NCCCO)cc3)C2)nc1Cl ZINC000473134978 562900596 /nfs/dbraw/zinc/90/05/96/562900596.db2.gz KLARYCSGQRMHME-LJAQVGFWSA-O 1 0 770.352 1.854 1 5 KDBFRO C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O ZINC000653747696 562910503 /nfs/dbraw/zinc/91/05/03/562910503.db2.gz PBXKOVFJOWCAAC-JGLPLDBMSA-O 1 0 839.809 1.052 1 5 KDBFRO CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(N)=O)NC(=O)[C@H](CCCC[NH3+])NC1=O ZINC000008690366 561707847 /nfs/dbraw/zinc/70/78/47/561707847.db2.gz PGOMECMXEPNUJD-SPOWBLRKSA-N 1 0 634.497 1.034 3 5 KDBFRO CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCC[NH3+])NC1=O ZINC000008829337 561708442 /nfs/dbraw/zinc/70/84/42/561708442.db2.gz YRVHFKOBSRYLJE-DSYPUSFNSA-N 1 0 551.620 1.058 3 5 KDBFRO