smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)(C[NH3+])C(=O)N1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000161303589 525076239 /nfs/dbraw/zinc/07/62/39/525076239.db2.gz RFHAASZRVBWJAY-KRWDZBQOSA-N 2 1 354.539 1.005 10 70 FDIEMP C[C@@H]1C[C@H](NC(=O)NC[C@H](O)C[NH+]2CCCCC2)C[N@H+]1Cc1ccccc1 ZINC000160146465 524819072 /nfs/dbraw/zinc/81/90/72/524819072.db2.gz KOQIMZYEMMTRHM-HOJAQTOUSA-N 2 1 374.529 1.795 10 70 FDIEMP O[C@H](COc1ccccc1)C[NH+]1CCN(CCC[NH+]2CCCCC2)CC1 ZINC000161349782 525086856 /nfs/dbraw/zinc/08/68/56/525086856.db2.gz WOXALCGTSKTBLS-FQEVSTJZSA-N 2 1 361.530 1.920 10 70 FDIEMP CC(C)[N@@H+]1C[C@H](NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)[C@@H](C)C1 ZINC000161089927 525030621 /nfs/dbraw/zinc/03/06/21/525030621.db2.gz OTEZIECWSUQZFQ-PXNSSMCTSA-N 2 1 358.530 1.893 10 70 FDIEMP CC(C)[N@H+]1C[C@H](NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)[C@@H](C)C1 ZINC000161089927 525030631 /nfs/dbraw/zinc/03/06/31/525030631.db2.gz OTEZIECWSUQZFQ-PXNSSMCTSA-N 2 1 358.530 1.893 10 70 FDIEMP CC(C)[N@@H+]1C[C@H](NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)[C@@H](C)C1 ZINC000161089927 525030643 /nfs/dbraw/zinc/03/06/43/525030643.db2.gz OTEZIECWSUQZFQ-PXNSSMCTSA-N 2 1 358.530 1.893 10 70 FDIEMP C[C@@H]1C[C@@H](NC(=O)N2CCO[C@H](C[NH+](C)C)C2)C[N@H+]1Cc1ccccc1 ZINC000160095922 173698966 /nfs/dbraw/zinc/69/89/66/173698966.db2.gz JAXTVUWOSVWLAT-BHIYHBOVSA-N 2 1 360.502 1.621 10 70 FDIEMP CC(C)[N@@H+]1C[C@H](NC(=O)c2cccc(CN3CC[NH+](C)CC3)c2)[C@@H](C)C1 ZINC000161132282 525039808 /nfs/dbraw/zinc/03/98/08/525039808.db2.gz VVKJNRNUWHUYDZ-PXNSSMCTSA-N 2 1 358.530 1.893 10 70 FDIEMP CC(C)[N@H+]1C[C@H](NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)[C@@H](C)C1 ZINC000161301988 525075833 /nfs/dbraw/zinc/07/58/33/525075833.db2.gz PRORJPDZIDRIBE-ICSRJNTNSA-N 2 1 358.530 1.649 10 70 FDIEMP CC(C)[N@@H+]1C[C@H](NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)[C@@H](C)C1 ZINC000161301988 525075845 /nfs/dbraw/zinc/07/58/45/525075845.db2.gz PRORJPDZIDRIBE-ICSRJNTNSA-N 2 1 358.530 1.649 10 70 FDIEMP CC(C)[N@@H+]1C[C@H](NC(=O)CC[NH+]2CCN(c3ccccn3)CC2)[C@@H](C)C1 ZINC000161362717 525087964 /nfs/dbraw/zinc/08/79/64/525087964.db2.gz KJLHPQVJBICVSZ-ROUUACIJSA-N 2 1 359.518 1.439 10 70 FDIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000159672511 524718210 /nfs/dbraw/zinc/71/82/10/524718210.db2.gz GWAJJYQRPFOGLQ-QZTJIDSGSA-N 2 1 353.555 1.290 10 70 FDIEMP CC(C)C[N@@H+]1CCC[C@@H]1CNC(=O)NC[C@@H](C)CN1CC[NH+](C)CC1 ZINC000159672511 524718220 /nfs/dbraw/zinc/71/82/20/524718220.db2.gz GWAJJYQRPFOGLQ-QZTJIDSGSA-N 2 1 353.555 1.290 10 70 FDIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC[C@@H](C)CN1CC[NH+](C)CC1 ZINC000159672511 524718228 /nfs/dbraw/zinc/71/82/28/524718228.db2.gz GWAJJYQRPFOGLQ-QZTJIDSGSA-N 2 1 353.555 1.290 10 70 FDIEMP CC[C@H](O)C[NH+]1CCN(C(=O)N[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2C)CC1 ZINC000159967158 524777651 /nfs/dbraw/zinc/77/76/51/524777651.db2.gz ZFSYFKMVDIHDLF-IHPCNDPISA-N 2 1 374.529 1.605 10 70 FDIEMP CC[C@H](O)C[NH+]1CCN(C(=O)N[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2C)CC1 ZINC000159967158 524777660 /nfs/dbraw/zinc/77/76/60/524777660.db2.gz ZFSYFKMVDIHDLF-IHPCNDPISA-N 2 1 374.529 1.605 10 70 FDIEMP C[C@@H]1C[C@@H](NC(=O)NC[C@H](O)C[NH+]2CCCCC2)C[N@H+]1Cc1ccccc1 ZINC000160146749 524818016 /nfs/dbraw/zinc/81/80/16/524818016.db2.gz KOQIMZYEMMTRHM-RLLQIKCJSA-N 2 1 374.529 1.795 10 70 FDIEMP C[N@@H+](CCN1CCN(C(=O)[C@@H]2CCC[NH+]2C)CC1)Cc1ccc(F)cc1 ZINC000160291529 524849878 /nfs/dbraw/zinc/84/98/78/524849878.db2.gz DHNVKSXDZFNKBU-IBGZPJMESA-N 2 1 362.493 1.496 10 70 FDIEMP C[NH+](CCN1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1)Cc1ccc(F)cc1 ZINC000160291529 524849884 /nfs/dbraw/zinc/84/98/84/524849884.db2.gz DHNVKSXDZFNKBU-IBGZPJMESA-N 2 1 362.493 1.496 10 70 FDIEMP C[NH+](CCN1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1)Cc1ccc(F)cc1 ZINC000160291529 524849896 /nfs/dbraw/zinc/84/98/96/524849896.db2.gz DHNVKSXDZFNKBU-IBGZPJMESA-N 2 1 362.493 1.496 10 70 FDIEMP CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000161301890 525077247 /nfs/dbraw/zinc/07/72/47/525077247.db2.gz PRORJPDZIDRIBE-QUCCMNQESA-N 2 1 358.530 1.649 10 70 FDIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)C1 ZINC000161301890 525077257 /nfs/dbraw/zinc/07/72/57/525077257.db2.gz PRORJPDZIDRIBE-QUCCMNQESA-N 2 1 358.530 1.649 10 70 FDIEMP C[C@H]1CCCN(c2cc(N3CCC([N@H+]4CCC[C@@H]4C(N)=O)CC3)ncn2)C1 ZINC000160783609 524969800 /nfs/dbraw/zinc/96/98/00/524969800.db2.gz KREIYTDYFGKLQJ-DOTOQJQBSA-N 2 1 372.517 1.631 10 70 FDIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2cccc(CN3CC[NH+](C)CC3)c2)C1 ZINC000161132127 525038538 /nfs/dbraw/zinc/03/85/38/525038538.db2.gz VVKJNRNUWHUYDZ-XLIONFOSSA-N 2 1 358.530 1.893 10 70 FDIEMP Cc1cccc(NC[C@@H]2CC[N@H+](CCN3C(=O)NC4(CCCC4)C3=O)C2)[nH+]1 ZINC000160090212 524805126 /nfs/dbraw/zinc/80/51/26/524805126.db2.gz GGEXUYADCRMOHH-INIZCTEOSA-N 2 1 371.485 1.988 10 70 FDIEMP Cc1cccc(NC[C@@H]2CC[N@@H+](CCN3C(=O)NC4(CCCC4)C3=O)C2)[nH+]1 ZINC000160090212 524805131 /nfs/dbraw/zinc/80/51/31/524805131.db2.gz GGEXUYADCRMOHH-INIZCTEOSA-N 2 1 371.485 1.988 10 70 FDIEMP Cc1cccc(NC[C@H]2CC[N@H+](CCN3C(=O)NC4(CCCC4)C3=O)C2)[nH+]1 ZINC000160090363 524804669 /nfs/dbraw/zinc/80/46/69/524804669.db2.gz GGEXUYADCRMOHH-MRXNPFEDSA-N 2 1 371.485 1.988 10 70 FDIEMP Cc1cccc(NC[C@H]2CC[N@@H+](CCN3C(=O)NC4(CCCC4)C3=O)C2)[nH+]1 ZINC000160090363 524804678 /nfs/dbraw/zinc/80/46/78/524804678.db2.gz GGEXUYADCRMOHH-MRXNPFEDSA-N 2 1 371.485 1.988 10 70 FDIEMP CCN1CC[NH+](C[C@@H](C)CNC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)CC1 ZINC000159679408 524718768 /nfs/dbraw/zinc/71/87/68/524718768.db2.gz LOHWWRRFVZIBFS-RBUKOAKNSA-N 2 1 367.582 1.680 10 70 FDIEMP CC[NH+]1CCN(C[C@@H](C)CNC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)CC1 ZINC000159679408 524718776 /nfs/dbraw/zinc/71/87/76/524718776.db2.gz LOHWWRRFVZIBFS-RBUKOAKNSA-N 2 1 367.582 1.680 10 70 FDIEMP CC[NH+]1CCN(C[C@@H](C)CNC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)CC1 ZINC000159679408 524718786 /nfs/dbraw/zinc/71/87/86/524718786.db2.gz LOHWWRRFVZIBFS-RBUKOAKNSA-N 2 1 367.582 1.680 10 70 FDIEMP C[N@@H+](CCN1CCN(C(=O)[C@H]2CCC[NH+]2C)CC1)Cc1ccc(F)cc1 ZINC000160291405 524850675 /nfs/dbraw/zinc/85/06/75/524850675.db2.gz DHNVKSXDZFNKBU-LJQANCHMSA-N 2 1 362.493 1.496 10 70 FDIEMP C[NH+](CCN1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1)Cc1ccc(F)cc1 ZINC000160291405 524850683 /nfs/dbraw/zinc/85/06/83/524850683.db2.gz DHNVKSXDZFNKBU-LJQANCHMSA-N 2 1 362.493 1.496 10 70 FDIEMP C[NH+](CCN1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1)Cc1ccc(F)cc1 ZINC000160291405 524850692 /nfs/dbraw/zinc/85/06/92/524850692.db2.gz DHNVKSXDZFNKBU-LJQANCHMSA-N 2 1 362.493 1.496 10 70 FDIEMP CC[C@H](O)C[NH+]1CCN(C(=O)N[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2C)CC1 ZINC000159966917 524778284 /nfs/dbraw/zinc/77/82/84/524778284.db2.gz ZFSYFKMVDIHDLF-YSIASYRMSA-N 2 1 374.529 1.605 10 70 FDIEMP CC[C@H](O)C[NH+]1CCN(C(=O)N[C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2C)CC1 ZINC000159966917 524778298 /nfs/dbraw/zinc/77/82/98/524778298.db2.gz ZFSYFKMVDIHDLF-YSIASYRMSA-N 2 1 374.529 1.605 10 70 FDIEMP CCN1CC[NH+](C[C@H](C)CNC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)CC1 ZINC000159679546 524718332 /nfs/dbraw/zinc/71/83/32/524718332.db2.gz LOHWWRRFVZIBFS-RTBURBONSA-N 2 1 367.582 1.680 10 70 FDIEMP CC[NH+]1CCN(C[C@H](C)CNC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)CC1 ZINC000159679546 524718343 /nfs/dbraw/zinc/71/83/43/524718343.db2.gz LOHWWRRFVZIBFS-RTBURBONSA-N 2 1 367.582 1.680 10 70 FDIEMP CC[NH+]1CCN(C[C@H](C)CNC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)CC1 ZINC000159679546 524718349 /nfs/dbraw/zinc/71/83/49/524718349.db2.gz LOHWWRRFVZIBFS-RTBURBONSA-N 2 1 367.582 1.680 10 70 FDIEMP CC(C)[N@H+]1CCO[C@H](CN2CCN(CCC[NH+]3CCCCC3)CC2)C1 ZINC000160951734 525002906 /nfs/dbraw/zinc/00/29/06/525002906.db2.gz CSKXJZLNAZNAIT-HXUWFJFHSA-N 2 1 352.567 1.589 10 70 FDIEMP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1NC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000159922404 524769186 /nfs/dbraw/zinc/76/91/86/524769186.db2.gz XCEJGMDSKCACFJ-QRQLOZEOSA-N 2 1 360.502 1.479 10 70 FDIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)C1 ZINC000161089804 525031680 /nfs/dbraw/zinc/03/16/80/525031680.db2.gz OTEZIECWSUQZFQ-XLIONFOSSA-N 2 1 358.530 1.893 10 70 FDIEMP CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)C1 ZINC000161089804 525031694 /nfs/dbraw/zinc/03/16/94/525031694.db2.gz OTEZIECWSUQZFQ-XLIONFOSSA-N 2 1 358.530 1.893 10 70 FDIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)C1 ZINC000161089804 525031698 /nfs/dbraw/zinc/03/16/98/525031698.db2.gz OTEZIECWSUQZFQ-XLIONFOSSA-N 2 1 358.530 1.893 10 70 FDIEMP CCC(CC)(C[NH3+])C(=O)N1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000161303450 525077423 /nfs/dbraw/zinc/07/74/23/525077423.db2.gz RFHAASZRVBWJAY-QGZVFWFLSA-N 2 1 354.539 1.005 10 70 FDIEMP C[C@@H]1CCCN(c2cc(N3CCC([N@H+]4CCC[C@@H]4C(N)=O)CC3)ncn2)C1 ZINC000160783496 524970079 /nfs/dbraw/zinc/97/00/79/524970079.db2.gz KREIYTDYFGKLQJ-NVXWUHKLSA-N 2 1 372.517 1.631 10 70 FDIEMP O[C@@H](COc1ccccc1)C[NH+]1CCN(CCC[NH+]2CCCCC2)CC1 ZINC000161349653 525086813 /nfs/dbraw/zinc/08/68/13/525086813.db2.gz WOXALCGTSKTBLS-HXUWFJFHSA-N 2 1 361.530 1.920 10 70 FDIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC[C@H](C)C[NH+]1CCN(C)CC1 ZINC000159672603 524718524 /nfs/dbraw/zinc/71/85/24/524718524.db2.gz GWAJJYQRPFOGLQ-ZWKOTPCHSA-N 2 1 353.555 1.290 10 70 FDIEMP CC(C)C[N@@H+]1CCC[C@@H]1CNC(=O)NC[C@H](C)CN1CC[NH+](C)CC1 ZINC000159672603 524718534 /nfs/dbraw/zinc/71/85/34/524718534.db2.gz GWAJJYQRPFOGLQ-ZWKOTPCHSA-N 2 1 353.555 1.290 10 70 FDIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC[C@H](C)CN1CC[NH+](C)CC1 ZINC000159672603 524718545 /nfs/dbraw/zinc/71/85/45/524718545.db2.gz GWAJJYQRPFOGLQ-ZWKOTPCHSA-N 2 1 353.555 1.290 10 70 FDIEMP C[C@@H]1C[C@H](NC(=O)N2CCO[C@H](C[NH+](C)C)C2)C[N@H+]1Cc1ccccc1 ZINC000160095656 173698269 /nfs/dbraw/zinc/69/82/69/173698269.db2.gz JAXTVUWOSVWLAT-NZSAHSFTSA-N 2 1 360.502 1.621 10 70 FDIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)CC[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000161362589 525088607 /nfs/dbraw/zinc/08/86/07/525088607.db2.gz KJLHPQVJBICVSZ-MSOLQXFVSA-N 2 1 359.518 1.439 10 70 FDIEMP CC(C)[N@H+]1CCO[C@@H](CN2CCN(CCC[NH+]3CCCCC3)CC2)C1 ZINC000160951841 525001909 /nfs/dbraw/zinc/00/19/09/525001909.db2.gz CSKXJZLNAZNAIT-FQEVSTJZSA-N 2 1 352.567 1.589 10 70 FDIEMP