smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)NC2CC[NH+](CCc3ccccc3)CC2)c(F)c1F ZINC000218627575 206372526 /nfs/dbraw/zinc/37/25/26/206372526.db2.gz FZWLBQMPCIEZHV-UHFFFAOYSA-N 1 0 358.432 3.710 50 70 FHIARO OC1(c2ccccc2)CC[NH+](Cc2cnc(NCc3ccccc3)nc2)CC1 ZINC000218271505 527513559 /nfs/dbraw/zinc/51/35/59/527513559.db2.gz LHBCOYIAQSASLF-UHFFFAOYSA-N 1 0 374.488 3.572 50 70 FHIARO O=C(CSc1ccncc1)NC[C@H](c1ccccc1)[NH+]1CCCCC1 ZINC000217429165 527046642 /nfs/dbraw/zinc/04/66/42/527046642.db2.gz SGZKORKGVMBXLZ-LJQANCHMSA-N 1 0 355.507 3.517 50 70 FHIARO COc1ccccc1-c1ccc(C(=O)N2CC([NH+]3CCCCC3)C2)cc1 ZINC000218457625 206370664 /nfs/dbraw/zinc/37/06/64/206370664.db2.gz CGYRDCUVNGJKDB-UHFFFAOYSA-N 1 0 350.462 3.673 50 70 FHIARO [NH3+]C[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2Cl)n1 ZINC000160143588 571054783 /nfs/dbraw/zinc/05/47/83/571054783.db2.gz RODJRMMCCDPHHD-JTQLQIEISA-N 1 0 356.278 3.680 50 70 FHIARO CC[C@@H](O)c1cc2n(n1)CCC[N@H+](Cc1cccc3c(C)c(C)[nH]c31)C2 ZINC000217186354 206362313 /nfs/dbraw/zinc/36/23/13/206362313.db2.gz SPRGGCIRCWYXGS-HXUWFJFHSA-N 1 0 352.482 3.831 50 70 FHIARO CC(C)Oc1ccc(CCC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc1 ZINC000217794594 519778977 /nfs/dbraw/zinc/77/89/77/519778977.db2.gz AALWIBVCVDKFBI-PZJWPPBQSA-N 1 0 358.526 3.787 50 70 FHIARO c1ccc(CC[NH+]2CCN(Cc3cnc(C4CCCCC4)nc3)CC2)cc1 ZINC000218751489 206373656 /nfs/dbraw/zinc/37/36/56/206373656.db2.gz LKHNSDFGZGDSQY-UHFFFAOYSA-N 1 0 364.537 3.885 50 70 FHIARO Cn1cc(C2CC[NH+]([C@H](C(=O)Nc3ccccc3)c3ccccc3)CC2)cn1 ZINC000160443363 571160344 /nfs/dbraw/zinc/16/03/44/571160344.db2.gz NJGXMDUFRPFSSM-QFIPXVFZSA-N 1 0 374.488 3.980 50 70 FHIARO Cc1cc(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c2cc(F)ccc2n1 ZINC000217654163 206364554 /nfs/dbraw/zinc/36/45/54/206364554.db2.gz IWGOGVQXAIAKHJ-MGPUTAFESA-N 1 0 355.457 3.677 50 70 FHIARO Cn1c(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc2c1cccc2Cl ZINC000217726824 206365793 /nfs/dbraw/zinc/36/57/93/206365793.db2.gz VYEVFIWPVHADNM-WMLDXEAASA-N 1 0 359.901 3.826 50 70 FHIARO COc1ccccc1-c1ccc(C(=O)N2CCC[N@@H+]3CCC[C@H]3C2)cc1 ZINC000218131266 206367362 /nfs/dbraw/zinc/36/73/62/206367362.db2.gz ZDHAXGKEVLFAFO-IBGZPJMESA-N 1 0 350.462 3.673 50 70 FHIARO C[NH+](C)Cc1ccc([C@@H]2CCCCN2C(=O)CSc2ccncc2)cc1 ZINC000218328049 521910098 /nfs/dbraw/zinc/91/00/98/521910098.db2.gz JLFYAEAEENGRAE-FQEVSTJZSA-N 1 0 369.534 3.989 50 70 FHIARO O=C(CCc1ccc(F)c(F)c1)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000218112172 526586832 /nfs/dbraw/zinc/58/68/32/526586832.db2.gz JVNYCMLGBWVZPO-UHFFFAOYSA-N 1 0 358.432 3.810 50 70 FHIARO Cc1c[nH+]ccc1N1CCCN(C(=O)CCc2c[nH]c3ccccc23)CC1 ZINC000218053752 526235350 /nfs/dbraw/zinc/23/53/50/526235350.db2.gz XBNZUSILPBTEDY-UHFFFAOYSA-N 1 0 362.477 3.543 50 70 FHIARO O=C(NC[C@H]1CC[N@@H+](C2CCCCC2)C1)c1cccc(OC(F)F)c1 ZINC000218490147 526612540 /nfs/dbraw/zinc/61/25/40/526612540.db2.gz ACUHSOZPPGNYDW-CQSZACIVSA-N 1 0 352.425 3.672 50 70 FHIARO [NH3+]C[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2Cl)n1 ZINC000160143445 571054819 /nfs/dbraw/zinc/05/48/19/571054819.db2.gz RODJRMMCCDPHHD-SNVBAGLBSA-N 1 0 356.278 3.680 50 70 FHIARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1cc(-c2ccccc2Cl)n[nH]1 ZINC000217655869 206363947 /nfs/dbraw/zinc/36/39/47/206363947.db2.gz SERYUISYWJSLJX-IFXJQAMLSA-N 1 0 372.900 3.724 50 70 FHIARO CN(C[C@@H]1CCC[N@H+](C)C1)C(=O)c1ccc(OCc2ccccc2F)cc1 ZINC000217200950 523044792 /nfs/dbraw/zinc/04/47/92/523044792.db2.gz DHKVGZQTQZMXPQ-QGZVFWFLSA-N 1 0 370.468 3.819 50 70 FHIARO COc1cc(C[N@H+]2C[C@H]3CC[C@@H](C2)[C@H]3O)ccc1OCc1ccc(C)cc1 ZINC000217782510 522405318 /nfs/dbraw/zinc/40/53/18/522405318.db2.gz OGBICPICJAEBPH-NPHXMPSESA-N 1 0 367.489 3.785 50 70 FHIARO CN(C[C@H]1CCCC[N@@H+]1C)C(=O)c1ccc(OCc2ccccc2F)cc1 ZINC000217868627 523104879 /nfs/dbraw/zinc/10/48/79/523104879.db2.gz XQCGIVRUJKXECH-LJQANCHMSA-N 1 0 370.468 3.961 50 70 FHIARO O=C(COCc1ccccc1)NC[C@H](c1ccccc1)[NH+]1CCCCC1 ZINC000217721186 526941205 /nfs/dbraw/zinc/94/12/05/526941205.db2.gz FEUWIVFZPLPSOM-OAQYLSRUSA-N 1 0 352.478 3.547 50 70 FHIARO C[NH+]1CCC(CNC(=O)CSc2ccccc2)(c2ccccc2)CC1 ZINC000218306013 523761045 /nfs/dbraw/zinc/76/10/45/523761045.db2.gz YDEIVXHPKOMASV-UHFFFAOYSA-N 1 0 354.519 3.559 50 70 FHIARO Cc1ncsc1CCNC(=O)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000217000401 527488051 /nfs/dbraw/zinc/48/80/51/527488051.db2.gz PSTJYARERQQMCO-UHFFFAOYSA-N 1 0 357.523 3.800 50 70 FHIARO O=C(NCc1cc(-c2ccc(F)cc2)no1)C1([NH+]2CCCC2)CCCCC1 ZINC000218623015 568242806 /nfs/dbraw/zinc/24/28/06/568242806.db2.gz IAFBVJMMEBDLOB-UHFFFAOYSA-N 1 0 371.456 3.896 50 70 FHIARO CC[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1cccc3c(C)c(C)[nH]c31)C2 ZINC000217186360 568158444 /nfs/dbraw/zinc/15/84/44/568158444.db2.gz SPRGGCIRCWYXGS-FQEVSTJZSA-N 1 0 352.482 3.831 50 70 FHIARO Cc1cc(CN2CCc3nc(-c4cccc(CO)c4)[nH]c3C2)ccc1F ZINC000218016490 568214808 /nfs/dbraw/zinc/21/48/08/568214808.db2.gz BWTRPJOAVVLJIE-UHFFFAOYSA-N 1 0 351.425 3.575 50 70 FHIARO C[NH+](C)[C@H]1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(-c3cccc(F)c3)cc1)C2 ZINC000217711758 568199701 /nfs/dbraw/zinc/19/97/01/568199701.db2.gz XSCHHQOECDJOGB-KXTWHKPSSA-N 1 0 352.453 3.905 50 70 FHIARO CN(C[C@H]1CCC[N@H+](C)C1)C(=O)c1ccc(OCc2ccccc2F)cc1 ZINC000217200957 523116515 /nfs/dbraw/zinc/11/65/15/523116515.db2.gz DHKVGZQTQZMXPQ-KRWDZBQOSA-N 1 0 370.468 3.819 50 70 FHIARO Cc1ccc(SCCCN(C)c2cc(C3CC([NH3+])C3)nc(C)n2)cc1 ZINC000218143559 525655783 /nfs/dbraw/zinc/65/57/83/525655783.db2.gz UWDUMHAWRMPWMT-UHFFFAOYSA-N 1 0 356.539 3.917 50 70 FHIARO Cc1n[nH]c(C)c1[C@@H](C)NC(=O)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000217487892 568187549 /nfs/dbraw/zinc/18/75/49/568187549.db2.gz XDWIWECLKMFIAH-OAHLLOKOSA-N 1 0 354.498 3.894 50 70 FHIARO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)c1c[nH]nc1-c1ccc(Cl)cc1 ZINC000217830097 571350959 /nfs/dbraw/zinc/35/09/59/571350959.db2.gz NRDGTPOHGOVPBK-MAUKXSAKSA-N 1 0 372.900 3.724 50 70 FHIARO Cc1ccccc1-c1cccc(C(=O)NCCCCC[NH+]2CCOCC2)c1 ZINC000218310239 525006539 /nfs/dbraw/zinc/00/65/39/525006539.db2.gz HFHPVRRTLMJQEO-UHFFFAOYSA-N 1 0 366.505 3.894 50 70 FHIARO O=C(CCCC(=O)c1ccccc1)NCC1([NH+]2CCCCC2)CCCC1 ZINC000217419858 526414791 /nfs/dbraw/zinc/41/47/91/526414791.db2.gz FWJVJAPORPMLPF-UHFFFAOYSA-N 1 0 356.510 3.955 50 70 FHIARO CC1(C)CCc2cc(CC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)ccc2O1 ZINC000217720057 571350203 /nfs/dbraw/zinc/35/02/03/571350203.db2.gz SMJRAVVDPPRKMS-VQTJNVASSA-N 1 0 370.537 3.713 50 70 FHIARO O=C(NC[C@@H]1CC[N@@H+](C2CCCCC2)C1)c1cccc(OC(F)F)c1 ZINC000218490075 526537874 /nfs/dbraw/zinc/53/78/74/526537874.db2.gz ACUHSOZPPGNYDW-AWEZNQCLSA-N 1 0 352.425 3.672 50 70 FHIARO O=C(CSc1ccncc1)NC[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000217429093 527045957 /nfs/dbraw/zinc/04/59/57/527045957.db2.gz SGZKORKGVMBXLZ-IBGZPJMESA-N 1 0 355.507 3.517 50 70 FHIARO CC[NH+](CC)Cc1cc(C(=O)N(C)Cc2ncc[nH]2)c(-c2ccccc2)o1 ZINC000217043553 568140005 /nfs/dbraw/zinc/14/00/05/568140005.db2.gz JBDCBNOMNOYJSJ-UHFFFAOYSA-N 1 0 366.465 3.784 50 70 FHIARO Cc1ccc(CN2CCCn3nc([C@H](O)c4ccccc4)cc3C2)s1 ZINC000217784513 568203515 /nfs/dbraw/zinc/20/35/15/568203515.db2.gz VBDYQZMDVLZYDP-HXUWFJFHSA-N 1 0 353.491 3.741 50 70 FHIARO Cn1nc(CN2CCC[N@H+](Cc3cccs3)CC2)c2c1cccc2Cl ZINC000218637306 568243461 /nfs/dbraw/zinc/24/34/61/568243461.db2.gz AWJCSIFQHNRSDF-UHFFFAOYSA-N 1 0 374.941 3.996 50 70 FHIARO Cn1cc(C2CC[NH+]([C@@H](C(=O)Nc3ccccc3)c3ccccc3)CC2)cn1 ZINC000160443493 571160302 /nfs/dbraw/zinc/16/03/02/571160302.db2.gz NJGXMDUFRPFSSM-JOCHJYFZSA-N 1 0 374.488 3.980 50 70 FHIARO O=C(COCc1ccccc1)NC[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000217721099 526941072 /nfs/dbraw/zinc/94/10/72/526941072.db2.gz FEUWIVFZPLPSOM-NRFANRHFSA-N 1 0 352.478 3.547 50 70 FHIARO Cc1cc(CN(C)Cc2cnccn2)c(C)c(C[N@H+]2CCC[C@@H](C)C2)c1 ZINC000217726220 524664982 /nfs/dbraw/zinc/66/49/82/524664982.db2.gz FERXMYZZXGZOME-QGZVFWFLSA-N 1 0 352.526 3.957 50 70 FHIARO Cc1nc(CN(C)Cc2cc(C)cc(C[N@H+]3CCC[C@@H](C)C3)c2C)no1 ZINC000217191343 526840443 /nfs/dbraw/zinc/84/04/43/526840443.db2.gz ZQICCZCQZKJGSA-OAHLLOKOSA-N 1 0 356.514 3.859 50 70 FHIARO C[NH+](C)Cc1ccc([C@H]2CCCCN2C(=O)CSc2ccncc2)cc1 ZINC000218328123 521908492 /nfs/dbraw/zinc/90/84/92/521908492.db2.gz JLFYAEAEENGRAE-HXUWFJFHSA-N 1 0 369.534 3.989 50 70 FHIARO Cc1noc(C)c1CO[C@@H]1COCC[C@H]1Nc1cc[nH+]c2ccccc12 ZINC000218487070 526520352 /nfs/dbraw/zinc/52/03/52/526520352.db2.gz XHQHXCQFYGCJHO-WOJBJXKFSA-N 1 0 353.422 3.626 50 70 FHIARO CC1CC[NH+](Cc2ccc(C(=O)NCc3nc4ccccc4o3)o2)CC1 ZINC000218042740 222676247 /nfs/dbraw/zinc/67/62/47/222676247.db2.gz CPUFIIAQLZDPNS-UHFFFAOYSA-N 1 0 353.422 3.583 50 70 FHIARO O=C(NCC1([NH+]2CCCC2)CCCC1)c1ccc(N2CCCCC2)cc1 ZINC000218086475 132272727 /nfs/dbraw/zinc/27/27/27/132272727.db2.gz FUWFQAGYGDLTJY-UHFFFAOYSA-N 1 0 355.526 3.815 50 70 FHIARO CCCCSc1ncc(CN2CC[N@H+](C)[C@@H](c3ccccc3)C2)cn1 ZINC000217032599 520978402 /nfs/dbraw/zinc/97/84/02/520978402.db2.gz OGHKZBBEYCMKJA-LJQANCHMSA-N 1 0 356.539 3.858 50 70 FHIARO CN(C[C@@H]1CCCC[N@@H+]1C)C(=O)c1ccc(OCc2ccccc2F)cc1 ZINC000217868540 523025860 /nfs/dbraw/zinc/02/58/60/523025860.db2.gz XQCGIVRUJKXECH-IBGZPJMESA-N 1 0 370.468 3.961 50 70 FHIARO CN(Cc1ccon1)C(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000217595924 523481454 /nfs/dbraw/zinc/48/14/54/523481454.db2.gz HAYSJGJAJVJAOE-UHFFFAOYSA-N 1 0 361.445 3.505 50 70 FHIARO Cc1n[nH]c(C)c1[C@H](C)NC(=O)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000217487981 568187540 /nfs/dbraw/zinc/18/75/40/568187540.db2.gz XDWIWECLKMFIAH-HNNXBMFYSA-N 1 0 354.498 3.894 50 70 FHIARO COC1CC[NH+](C2CCN(C(=O)c3cccc4ccccc43)CC2)CC1 ZINC000217780732 571350598 /nfs/dbraw/zinc/35/05/98/571350598.db2.gz HGQJTNQBKXEJKM-UHFFFAOYSA-N 1 0 352.478 3.555 50 70 FHIARO