smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(CCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O ZINC000013795099 561729983 /nfs/dbraw/zinc/72/99/83/561729983.db2.gz JETOCZPMQILAAM-UHFFFAOYSA-N 2 0 534.701 3.682 1 5 KHBFRP C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@@H]1O)CCCN1C(=O)c2ccccc2[C@@H]1O ZINC000026249187 561773719 /nfs/dbraw/zinc/77/37/19/561773719.db2.gz ONHXBBTWZOFQBW-SMCANUKXSA-N 2 0 552.760 3.774 1 5 KHBFRP C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@@H]1O)CCCN1C(=O)c2ccccc2[C@H]1O ZINC000026249194 561773765 /nfs/dbraw/zinc/77/37/65/561773765.db2.gz ONHXBBTWZOFQBW-ALHJQXIUSA-N 2 0 552.760 3.774 1 5 KHBFRP C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1O)CCCN1C(=O)c2ccccc2[C@H]1O ZINC000026249206 561773704 /nfs/dbraw/zinc/77/37/04/561773704.db2.gz ONHXBBTWZOFQBW-BVRKHOPBSA-N 2 0 552.760 3.774 1 5 KHBFRP C[NH+](C)CCC[N@H+](C)CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000026275771 561778141 /nfs/dbraw/zinc/77/81/41/561778141.db2.gz KEHHOOLKJYHAPT-PMERELPUSA-N 2 0 710.927 3.718 1 5 KHBFRP O=C(CC[NH+]1CCCC[C@@H]1CO)Nc1ccc2cc3ccc(NC(=O)CC[N@H+]4CCCC[C@H]4CO)cc3nc2c1 ZINC000026490052 561793140 /nfs/dbraw/zinc/79/31/40/561793140.db2.gz CJDRVVUXCIZWRZ-MKPDMIMOSA-N 2 0 547.700 3.739 1 5 KHBFRP O=C(CC[NH+]1CCCC[C@@H]1CO)Nc1ccc2cc3ccc(NC(=O)CC[N@H+]4CCCC[C@@H]4CO)cc3nc2c1 ZINC000026490058 561793176 /nfs/dbraw/zinc/79/31/76/561793176.db2.gz CJDRVVUXCIZWRZ-KAYWLYCHSA-N 2 0 547.700 3.739 1 5 KHBFRP C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC[C@@H]4CO)ccc2-3)CCCC[C@@H]1CO ZINC000026579224 717114104 /nfs/dbraw/zinc/11/41/04/717114104.db2.gz BKDMICIBSRKEST-QGLSYBHVSA-P 2 0 578.754 3.538 1 5 KHBFRP C[N+](C)(C)CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000026674661 561813662 /nfs/dbraw/zinc/81/36/62/561813662.db2.gz BZGIEZVXZGYLPM-CBZTZNMZSA-O 2 0 500.663 3.821 1 5 KHBFRP CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(C[NH+](C)C)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027627142 561873193 /nfs/dbraw/zinc/87/31/93/561873193.db2.gz ZHIOWBPYEDMEAK-SSEXGKCCSA-N 2 0 588.753 3.677 1 5 KHBFRP CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCC[NH+]2CCC(C[NH+](C)C)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027627148 561873164 /nfs/dbraw/zinc/87/31/64/561873164.db2.gz ZHIOWBPYEDMEAK-PMERELPUSA-N 2 0 588.753 3.677 1 5 KHBFRP CC(C)CCn1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCCC(N)=[NH2+])n(CCC(C)C)c3)c([N+](=O)[O-])c2)cc1C(=O)NCCC(N)=[NH2+] ZINC000027887602 561889581 /nfs/dbraw/zinc/88/95/81/561889581.db2.gz RNBLHVYVORBVBG-UHFFFAOYSA-N 2 0 705.821 3.906 1 5 KHBFRP CC[NH+](CC)CCCNc1cc2c(=O)n(CCC[NH+](CC)CC)c(=O)c3ccc4c(=O)n(CCC[NH+](CC)CC)c(=O)c1c4c32 ZINC000029041120 561990945 /nfs/dbraw/zinc/99/09/45/561990945.db2.gz ALKSADNSLXTCLF-UHFFFAOYSA-N 3 0 620.839 3.673 1 5 KHBFRP C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)CCCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000029212036 562005967 /nfs/dbraw/zinc/00/59/67/562005967.db2.gz ZBVXZOTWVQCCCK-FXCIUYFGSA-N 2 0 570.819 3.772 1 5 KHBFRP C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CC[NH2+]1 ZINC000034644476 562039592 /nfs/dbraw/zinc/03/95/92/562039592.db2.gz NDAMODMAZTURFF-DEOSSOPVSA-O 2 0 530.712 3.766 1 5 KHBFRP C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC[C@H]4CO)ccc2-3)CCCC[C@@H]1CO ZINC000038146354 717125632 /nfs/dbraw/zinc/12/56/32/717125632.db2.gz BKDMICIBSRKEST-MHENXPSDSA-P 2 0 578.754 3.538 1 5 KHBFRP C[N+]1(CCC(=O)NCc2cccc3cc4cccc(CNC(=O)CC[N+]5(C)CCCC5)c4nc32)CCCC1 ZINC000045244858 562659711 /nfs/dbraw/zinc/65/97/11/562659711.db2.gz SROHNEWTGIPHCS-UHFFFAOYSA-P 2 0 517.718 3.881 1 5 KHBFRP COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(NCC[NH3+])Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CC[N@@H+](C)C2 ZINC000049695089 562670194 /nfs/dbraw/zinc/67/01/94/562670194.db2.gz IWOJDONSKKRNGD-DVGRNYFXSA-N 2 0 530.518 3.518 1 5 KHBFRP COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(NCC[NH3+])Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CC[N@@H+](C)C2 ZINC000049695092 562670188 /nfs/dbraw/zinc/67/01/88/562670188.db2.gz IWOJDONSKKRNGD-ZDXQGDSVSA-N 2 0 530.518 3.518 1 5 KHBFRP O=C(CC[NH+]1CCCC[C@H]1CO)Nc1ccc2cc3ccc(NC(=O)CC[N@H+]4CCCC[C@H]4CO)cc3nc2c1 ZINC000058668444 562701465 /nfs/dbraw/zinc/70/14/65/562701465.db2.gz CJDRVVUXCIZWRZ-SVBPBHIXSA-N 2 0 547.700 3.739 1 5 KHBFRP CCC[N+](C)(CCC)Cn1c(=O)c2ccc3c(=O)n(C[N+](C)(CCC)CCC)c(=O)c4ccc(c1=O)c2c34 ZINC000072109388 562721627 /nfs/dbraw/zinc/72/16/27/562721627.db2.gz MZXLDXYAEMREHL-UHFFFAOYSA-N 2 0 522.690 3.514 1 5 KHBFRP C[N+](C)(C)CCCOc1c(I)cc(CC[N+](C)(C)C)cc1I ZINC000085975675 717137252 /nfs/dbraw/zinc/13/72/52/717137252.db2.gz URXONWQRNZJBQA-UHFFFAOYSA-N 2 0 532.248 3.620 1 5 KHBFRP Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H]([NH3+])CCC[N+](C)(C)C)CC5)CC[NH2+]CC4)c3Cl)c2n1 ZINC000095542350 562756670 /nfs/dbraw/zinc/75/66/70/562756670.db2.gz MEPUHSNMRSGIAZ-LJAQVGFWSA-N 3 0 763.813 3.622 1 5 KHBFRP CN(CCNc1ccc(C(=O)NCC[NH+](C)C)c2[nH]c3ccc(O)cc3c(=O)c12)CCNc1ccc(C(=O)NCC[NH+](C)C)c2[nH]c3ccc(O)cc3c(=O)c12 ZINC000095546163 562758375 /nfs/dbraw/zinc/75/83/75/562758375.db2.gz XIWBQKQDZZRIHI-UHFFFAOYSA-N 2 0 763.900 3.538 1 5 KHBFRP CN(CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1ccc(O)cc1c2=O)CCNC(=O)c1ccc(NCC[NH+](C)C)c2c(=O)c3cc(O)ccc3[nH]c12 ZINC000095546264 562758416 /nfs/dbraw/zinc/75/84/16/562758416.db2.gz UAXQSMZGPZGSDV-UHFFFAOYSA-N 2 0 763.900 3.538 1 5 KHBFRP CC(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)c(COc3cccc4c(C)cc(C)nc34)c2Cl)(C(=O)N2CCN(C(=O)[C@@H]([NH3+])CCC[N+](C)(C)C)CC2)CC1 ZINC000095606976 562782578 /nfs/dbraw/zinc/78/25/78/562782578.db2.gz CVEVWPJOKBLXPW-HKBQPEDESA-N 2 0 805.850 3.881 1 5 KHBFRP C[NH+](C)CCNc1ccc(C(=O)NCCC[NH+](C)CCCNC(=O)c2ccc(NCC[NH+](C)C)c3c(=O)c4cc(O)ccc4[nH]c23)c2[nH]c3ccc(O)cc3c(=O)c12 ZINC000095612438 562785481 /nfs/dbraw/zinc/78/54/81/562785481.db2.gz KEFIXVVSOBOVIR-UHFFFAOYSA-N 3 0 791.954 3.906 1 5 KHBFRP Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H]([NH3+])CCC[N+](C)(C)C)CC5)CC[NH+](C)CC4)c3Cl)c2n1 ZINC000095612677 562785726 /nfs/dbraw/zinc/78/57/26/562785726.db2.gz WJEPXRSGCSZBGV-PMERELPUSA-N 3 0 777.840 3.965 1 5 KHBFRP C[NH+]1CCN(CC[NH2+]Cc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1 ZINC000096938533 562804521 /nfs/dbraw/zinc/80/45/21/562804521.db2.gz RVNQDCAJUPQSPE-UHFFFAOYSA-N 2 0 504.513 3.683 1 5 KHBFRP C[NH+](C)CCCn1c(=O)c2ccc(NCCC[N@H+](C)CCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)c3c(=O)c4ccccc4n(c1=O)c23 ZINC000150531461 562843805 /nfs/dbraw/zinc/84/38/05/562843805.db2.gz WWWOKXAQXCHXIC-UHFFFAOYSA-N 2 0 717.783 3.999 1 5 KHBFRP COc1cc2c(=O)c3c(NCCC[N@H+](C)CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)ccc4c(=O)n(CC[NH+](C)C)c(=O)n(c2cc1OC)c43 ZINC000150586011 562845822 /nfs/dbraw/zinc/84/58/22/562845822.db2.gz JKOQPESMYFGRLS-UHFFFAOYSA-N 2 0 763.808 3.626 1 5 KHBFRP C[NH+](C)CCn1c(=O)c2ccc(NCCCCCCNc3ccc4c(=O)n(CC[NH+](C)C)c(=O)n5c6ccccc6c(=O)c3c45)c3c(=O)c4ccccc4n(c1=O)c23 ZINC000150592483 562846309 /nfs/dbraw/zinc/84/63/09/562846309.db2.gz MHLQPKNUESJLCH-UHFFFAOYSA-N 2 0 782.902 3.652 1 5 KHBFRP C[NH+](CCCC[NH3+])CCCn1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(CCC[N@H+](C)CCC[NH3+])c5=O ZINC000150596640 562846721 /nfs/dbraw/zinc/84/67/21/562846721.db2.gz HSFCNQMUYOFRBY-UHFFFAOYSA-N 4 0 660.819 3.695 1 5 KHBFRP COc1ccc2c(c1)c(=O)c1c(NCCC[N@H+](C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)ccc3c(=O)n(CC[NH+](C)C)c(=O)n2c31 ZINC000150603368 562847431 /nfs/dbraw/zinc/84/74/31/562847431.db2.gz YMPBREMMGNWCJH-UHFFFAOYSA-N 2 0 688.785 3.709 1 5 KHBFRP CC[NH+]1CCN([C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)[C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)N2CC[NH+](CC)CC2)CC1 ZINC000169303760 562853235 /nfs/dbraw/zinc/85/32/35/562853235.db2.gz KMLFCYIFDZAXFV-AQOUDTPCSA-N 2 0 786.854 3.749 1 5 KHBFRP CC[NH+]1CCN([C@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)[C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)N2CC[NH+](CC)CC2)CC1 ZINC000169303761 562853260 /nfs/dbraw/zinc/85/32/60/562853260.db2.gz KMLFCYIFDZAXFV-HEVIKAOCSA-N 2 0 786.854 3.749 1 5 KHBFRP CC[NH+]1CCN([C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)[C@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)N2CC[NH+](CC)CC2)CC1 ZINC000169303762 562853253 /nfs/dbraw/zinc/85/32/53/562853253.db2.gz KMLFCYIFDZAXFV-KKLWWLSJSA-N 2 0 786.854 3.749 1 5 KHBFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@+]4(C)CCCC[C@@H]4CO)ccc2-3)CCCC[C@@H]1CO ZINC000253687916 717167989 /nfs/dbraw/zinc/16/79/89/717167989.db2.gz BKDMICIBSRKEST-FILNMDLPSA-P 2 0 578.754 3.538 1 5 KHBFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@+]4(C)CCCC[C@H]4CO)ccc2-3)CCCC[C@@H]1CO ZINC000253687927 717167876 /nfs/dbraw/zinc/16/78/76/717167876.db2.gz BKDMICIBSRKEST-FJJSOOMYSA-P 2 0 578.754 3.538 1 5 KHBFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@+]4(C)CCCC[C@H]4CO)ccc2-3)CCCC[C@H]1CO ZINC000253687934 717167908 /nfs/dbraw/zinc/16/79/08/717167908.db2.gz BKDMICIBSRKEST-NTZGDWIQSA-P 2 0 578.754 3.538 1 5 KHBFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@+]4(C)CCCC[C@@H]4CO)ccc2-3)CCCC[C@H]1CO ZINC000253687943 717167907 /nfs/dbraw/zinc/16/79/07/717167907.db2.gz BKDMICIBSRKEST-YJINGOIZSA-P 2 0 578.754 3.538 1 5 KHBFRP Nc1nc(-c2ccc(CC[NH+]3CCN(CCC[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 ZINC000299827607 562884197 /nfs/dbraw/zinc/88/41/97/562884197.db2.gz LLHSCUSPLWLVGC-UHFFFAOYSA-N 2 0 535.718 3.673 1 5 KHBFRP C[N+](C)(CCCCCC[N@@+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12)CCCN1C(=O)c2ccccc2C1=O ZINC000299828328 562884423 /nfs/dbraw/zinc/88/44/23/562884423.db2.gz IZPDHAHWQOHFNJ-OEGJBANKSA-N 2 0 619.803 3.756 1 5 KHBFRP C[N+](C)(CCCCCC[N@+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12)CCCN1C(=O)c2ccccc2C1=O ZINC000299828333 562884417 /nfs/dbraw/zinc/88/44/17/562884417.db2.gz IZPDHAHWQOHFNJ-ZTJBHUKZSA-N 2 0 619.803 3.756 1 5 KHBFRP Cn1c2ccccc2c(=[NH2+])c2cc(Nc3nc(N)nc(Nc4ccc5c(c4)c(=[NH2+])c4ccccc4n5C)n3)ccc21 ZINC000377853408 562896526 /nfs/dbraw/zinc/89/65/26/562896526.db2.gz GKSUOXNMAWVGIP-UHFFFAOYSA-N 2 0 538.619 3.864 1 5 KHBFRP COc1ccc(CCC[N@@+]2(CCCc3ccc(C(=O)NCCC[NH+](C)C)cc3)CCC[C@@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1 ZINC000473134099 562900490 /nfs/dbraw/zinc/90/04/90/562900490.db2.gz FKUMOKWBYVJMJZ-CGQQATSGSA-O 2 0 666.291 3.789 1 5 KHBFRP COc1ccc(CCC[N@@+]2(CCCc3ccc(C(=O)NCCC[NH+](C)C)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1 ZINC000473134100 562900484 /nfs/dbraw/zinc/90/04/84/562900484.db2.gz FKUMOKWBYVJMJZ-GEDDPKOHSA-O 2 0 666.291 3.789 1 5 KHBFRP COc1ccc(CCC[N@+]2(CCCc3ccc(C(=O)NCCC[NH+](C)C)cc3)CCC[C@@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1 ZINC000473134101 562900485 /nfs/dbraw/zinc/90/04/85/562900485.db2.gz FKUMOKWBYVJMJZ-KNTLSSDESA-O 2 0 666.291 3.789 1 5 KHBFRP COc1ccc(CCC[N@+]2(CCCc3ccc(C(=O)NCCC[NH+](C)C)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1 ZINC000473134102 562900486 /nfs/dbraw/zinc/90/04/86/562900486.db2.gz FKUMOKWBYVJMJZ-QFYKQXJWSA-O 2 0 666.291 3.789 1 5 KHBFRP