smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])cc2ccccc21 ZINC000004534086 522706059 /nfs/dbraw/zinc/70/60/59/522706059.db2.gz SYEDKPVXKRDNKP-QZTJIDSGSA-N 3 0 485.593 0.126 50 0 JCAARP C[NH+](C)CCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCC[NH+](C)C)ccc1-2 ZINC000006186871 554516329 /nfs/dbraw/zinc/51/63/29/554516329.db2.gz BGZJFVUIZYZTFL-UHFFFAOYSA-N 2 0 466.629 0.938 50 0 JCAARP O=C1C[C@@H]([NH2+]C[C@@H]2CCCO2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]C[C@@H]3CCCO3)C2=O)cc1 ZINC000008412359 554577570 /nfs/dbraw/zinc/57/75/70/554577570.db2.gz KYPHOZMXVGYCBW-LWYYNNOASA-N 2 0 470.526 0.488 50 0 JCAARP O=C1C[C@@H]([NH2+]C[C@H]2CCCO2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]C[C@@H]3CCCO3)C2=O)cc1 ZINC000008412365 554577532 /nfs/dbraw/zinc/57/75/32/554577532.db2.gz KYPHOZMXVGYCBW-FGYAAKKASA-N 2 0 470.526 0.488 50 0 JCAARP [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000009213055 554983303 /nfs/dbraw/zinc/98/33/03/554983303.db2.gz YUTZYVTZDVZBJJ-IHPCNDPISA-N 2 0 460.579 0.350 50 0 JCAARP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc2ccccc2c1 ZINC000013541030 526817326 /nfs/dbraw/zinc/81/73/26/526817326.db2.gz NISFAIXCOKCVHV-ROUUACIJSA-N 3 0 455.567 0.117 50 0 JCAARP COc1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])cc2ccccc21 ZINC000013543740 555489477 /nfs/dbraw/zinc/48/94/77/555489477.db2.gz SYEDKPVXKRDNKP-ROUUACIJSA-N 3 0 485.593 0.126 50 0 JCAARP O=C1C[C@H]([NH2+]C[C@H]2CCCO2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]C[C@@H]3CCCO3)C2=O)cc1 ZINC000017994762 556275071 /nfs/dbraw/zinc/27/50/71/556275071.db2.gz KYPHOZMXVGYCBW-YRPNKDGESA-N 2 0 470.526 0.488 50 0 JCAARP CC(C)Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)cc1 ZINC000021534349 195310521 /nfs/dbraw/zinc/31/05/21/195310521.db2.gz KDZONOAMZGFUQI-UHFFFAOYSA-N 2 0 479.691 0.945 50 0 JCAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)CCN3CCOCC3)cc2OC)CC1 ZINC000022919495 1067812947 /nfs/dbraw/zinc/81/29/47/1067812947.db2.gz UBNVMPPQDHUAGD-JOCHJYFZSA-N 2 0 450.624 0.836 50 0 JCAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@H+](C)CCN3CCOCC3)cc2OC)CC1 ZINC000022919501 1067812705 /nfs/dbraw/zinc/81/27/05/1067812705.db2.gz UBNVMPPQDHUAGD-QFIPXVFZSA-N 2 0 450.624 0.836 50 0 JCAARP CC(C)c1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)cc1 ZINC000022938562 555992389 /nfs/dbraw/zinc/99/23/89/555992389.db2.gz ZVMXXYNAGUQOQX-UHFFFAOYSA-N 2 0 465.664 0.870 50 0 JCAARP CCc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)cc1 ZINC000022938564 555992216 /nfs/dbraw/zinc/99/22/16/555992216.db2.gz HKUVBMAKQLFVMY-UHFFFAOYSA-N 2 0 451.637 0.309 50 0 JCAARP Cc1ccc(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000022938583 555992312 /nfs/dbraw/zinc/99/23/12/555992312.db2.gz WMNNIUFOLXMUIX-UHFFFAOYSA-N 2 0 451.637 0.363 50 0 JCAARP CC(C)Cc1ccc(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000022938585 555992253 /nfs/dbraw/zinc/99/22/53/555992253.db2.gz XDJGMBWOQQAIBK-UHFFFAOYSA-N 2 0 479.691 0.945 50 0 JCAARP Cc1cc(C)c(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000022938588 555992287 /nfs/dbraw/zinc/99/22/87/555992287.db2.gz AMLHEJHZIXRZMV-UHFFFAOYSA-N 2 0 465.664 0.672 50 0 JCAARP Cc1cc(C)c(S(=O)(=O)N(CCN2CC[NH+](C)CC2)CC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000022938590 555992236 /nfs/dbraw/zinc/99/22/36/555992236.db2.gz QJFRLEKSETZMJY-UHFFFAOYSA-N 2 0 451.637 0.282 50 0 JCAARP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCN3CCOCC3)C[N@H+](CCc3ccccc3)C2)CC1 ZINC000023352470 1067895206 /nfs/dbraw/zinc/89/52/06/1067895206.db2.gz UQUXIJAWXFKRDB-JWQCQUIFSA-N 2 0 457.663 0.863 50 0 JCAARP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCN3CCNC3=O)C[N@H+](CCc3ccccc3)C2)CC1 ZINC000023353692 1067895263 /nfs/dbraw/zinc/89/52/63/1067895263.db2.gz XTLDYPHTFKGGPI-DHIUTWEWSA-N 2 0 456.635 0.556 50 0 JCAARP Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)c1 ZINC000035401506 569690802 /nfs/dbraw/zinc/69/08/02/569690802.db2.gz SGKXLAKALDKXED-UHFFFAOYSA-N 2 0 451.637 0.363 50 0 JCAARP C[NH+]1CCN(CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000035401511 569690979 /nfs/dbraw/zinc/69/09/79/569690979.db2.gz VGRWBQBGDIWLCK-UHFFFAOYSA-N 2 0 464.057 0.462 50 0 JCAARP C[NH+]1CCN(CCN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(Br)cc2)CC1 ZINC000035422068 569692537 /nfs/dbraw/zinc/69/25/37/569692537.db2.gz LGDYQSYJMBYHAX-UHFFFAOYSA-N 2 0 466.424 0.961 50 0 JCAARP C[NH+]1CCN(CCN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2cccc(Br)c2)CC1 ZINC000035422071 569692515 /nfs/dbraw/zinc/69/25/15/569692515.db2.gz PHSCUPCSJDNLET-UHFFFAOYSA-N 2 0 466.424 0.961 50 0 JCAARP COc1ccc(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945025 525013903 /nfs/dbraw/zinc/01/39/03/525013903.db2.gz OHTYNHXDAPLRII-UHFFFAOYSA-N 2 0 467.636 0.145 50 0 JCAARP Cc1ccc(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945034 525510588 /nfs/dbraw/zinc/51/05/88/525510588.db2.gz JYKCVGWGAAWQTF-UHFFFAOYSA-N 2 0 451.637 0.445 50 0 JCAARP Cc1ccc(C)c(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)c1 ZINC000045945042 524186209 /nfs/dbraw/zinc/18/62/09/524186209.db2.gz VPKWPZSSSFBFBL-UHFFFAOYSA-N 2 0 465.664 0.754 50 0 JCAARP C[NH+]1CCN(CCCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000045945048 523894946 /nfs/dbraw/zinc/89/49/46/523894946.db2.gz XNILORLFJNCOQW-UHFFFAOYSA-N 2 0 478.084 0.852 50 0 JCAARP Cc1ccc(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000045945052 525510497 /nfs/dbraw/zinc/51/04/97/525510497.db2.gz YQJMYAJVSDSTSA-UHFFFAOYSA-N 2 0 465.664 0.754 50 0 JCAARP Cc1ccc(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)cc1C ZINC000045945056 525510557 /nfs/dbraw/zinc/51/05/57/525510557.db2.gz LRNPKHDWRFKCLU-UHFFFAOYSA-N 2 0 465.664 0.754 50 0 JCAARP CCc1ccc(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945065 524011124 /nfs/dbraw/zinc/01/11/24/524011124.db2.gz SQJRJVLMJIQBNF-UHFFFAOYSA-N 2 0 465.664 0.699 50 0 JCAARP C[NH+]1CCN(CCCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cccc(F)c2)CC1 ZINC000045945069 523895248 /nfs/dbraw/zinc/89/52/48/523895248.db2.gz IXQSTUPHUFHSKO-UHFFFAOYSA-N 2 0 455.600 0.276 50 0 JCAARP Cc1ccccc1S(=O)(=O)N(CCCN1CC[NH+](C)CC1)CCC(=O)N1CC[NH2+]CC1 ZINC000045945073 525329049 /nfs/dbraw/zinc/32/90/49/525329049.db2.gz JTJUODKKJOIDRI-UHFFFAOYSA-N 2 0 451.637 0.445 50 0 JCAARP CCOc1ccc(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945077 521189961 /nfs/dbraw/zinc/18/99/61/521189961.db2.gz YGGVKMFTDSTQJN-UHFFFAOYSA-N 2 0 481.663 0.535 50 0 JCAARP C[NH+]1CCN(CCCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000045945080 523894896 /nfs/dbraw/zinc/89/48/96/523894896.db2.gz KBGFTOGXEANHKZ-UHFFFAOYSA-N 2 0 473.590 0.415 50 0 JCAARP Cc1cccc(S(=O)(=O)N(CCCN2CC[NH+](C)CC2)CCC(=O)N2CC[NH2+]CC2)c1 ZINC000045945086 524791680 /nfs/dbraw/zinc/79/16/80/524791680.db2.gz WHKDSAMNNAGUGX-UHFFFAOYSA-N 2 0 451.637 0.445 50 0 JCAARP Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)c(C)c1 ZINC000045945342 524314901 /nfs/dbraw/zinc/31/49/01/524314901.db2.gz MGBNWEHOYJKURR-UHFFFAOYSA-N 2 0 465.664 0.672 50 0 JCAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)c(C)c1 ZINC000045945356 525512236 /nfs/dbraw/zinc/51/22/36/525512236.db2.gz IGUMIWOWBSAPMA-UHFFFAOYSA-N 2 0 451.637 0.363 50 0 JCAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)cc1C ZINC000045945359 525511785 /nfs/dbraw/zinc/51/17/85/525511785.db2.gz WOYNJLOMNWQLCM-UHFFFAOYSA-N 2 0 451.637 0.363 50 0 JCAARP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)cc1 ZINC000045945364 521191051 /nfs/dbraw/zinc/19/10/51/521191051.db2.gz KQRPGXONBPUAOA-UHFFFAOYSA-N 2 0 467.636 0.145 50 0 JCAARP Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CC[NH+](C)CC2)cc1C ZINC000045945367 524313703 /nfs/dbraw/zinc/31/37/03/524313703.db2.gz YJBJBKSBEPIDHO-UHFFFAOYSA-N 2 0 465.664 0.672 50 0 JCAARP CC(C)Cc1ccc(S(=O)(=O)N(CCN2CC[NH+](C)CC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974794 519440615 /nfs/dbraw/zinc/44/06/15/519440615.db2.gz NSDWURGSYXRNTQ-UHFFFAOYSA-N 2 0 465.664 0.555 50 0 JCAARP Cc1cc(C)c(S(=O)(=O)N(CCN2CC[NH+](C)CC2)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000045974798 524315833 /nfs/dbraw/zinc/31/58/33/524315833.db2.gz XYNNNMHJRNGQAX-UHFFFAOYSA-N 2 0 451.637 0.282 50 0 JCAARP