smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(c1ccc(OC[C@@H](O)C[NH+]2CCCC2)cc1)c1ccc(OC[C@@H](O)C[NH+]2CCCC2)cc1 ZINC000008837579 553164097 /nfs/dbraw/zinc/16/40/97/553164097.db2.gz YQZZOJQXOBJQSE-VXKWHMMOSA-N 2 0 504.649 2.190 50 0 KEAARP O=S(=O)(c1ccc(OC[C@H](O)C[NH+]2CCCC2)cc1)c1ccc(OC[C@H](O)C[NH+]2CCCC2)cc1 ZINC000010013464 553326059 /nfs/dbraw/zinc/32/60/59/553326059.db2.gz YQZZOJQXOBJQSE-FGZHOGPDSA-N 2 0 504.649 2.190 50 0 KEAARP C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000011910205 1066358678 /nfs/dbraw/zinc/35/86/78/1066358678.db2.gz RLAYDVWRDQOCKQ-VWLOTQADSA-N 2 0 533.673 2.361 50 0 KEAARP C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000011910206 1066358605 /nfs/dbraw/zinc/35/86/05/1066358605.db2.gz RLAYDVWRDQOCKQ-RUZDIDTESA-N 2 0 533.673 2.361 50 0 KEAARP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCC3([NH+]4CCOCC4)CCCCC3)c(=O)[nH]2)C1 ZINC000012052626 553350585 /nfs/dbraw/zinc/35/05/85/553350585.db2.gz CLHYESRFUUGURR-JOCHJYFZSA-N 2 0 515.699 2.220 50 0 KEAARP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCC3([NH+]4CCOCC4)CCCCC3)c(=O)[nH]2)C1 ZINC000012052630 553350706 /nfs/dbraw/zinc/35/07/06/553350706.db2.gz CLHYESRFUUGURR-QFIPXVFZSA-N 2 0 515.699 2.220 50 0 KEAARP Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])C(C)C)ccc12 ZINC000015722280 553534923 /nfs/dbraw/zinc/53/49/23/553534923.db2.gz NMAUGTNXBOFHCJ-AWRGLXIESA-N 2 0 515.655 2.168 50 0 KEAARP CC[NH+]1CCN(CCCNC(=O)CCC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)CC1 ZINC000020136276 553593828 /nfs/dbraw/zinc/59/38/28/553593828.db2.gz POLQHJTYRPQDKX-UHFFFAOYSA-N 2 0 509.699 2.158 50 0 KEAARP COc1ccc(N2C(=O)C[C@@H]([NH2+]CCCCCC[NH2+][C@@H]3CC(=O)N(c4ccc(OC)cc4)C3=O)C2=O)cc1 ZINC000020248955 553629116 /nfs/dbraw/zinc/62/91/16/553629116.db2.gz AEHDHARNOIPPCZ-DNQXCXABSA-N 2 0 522.602 2.407 50 0 KEAARP CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[N@H+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033532 553892629 /nfs/dbraw/zinc/89/26/29/553892629.db2.gz FOLKJAHUTFWIOC-UHFFFAOYSA-N 2 0 501.653 2.073 50 0 KEAARP CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)N(CC)CC[NH+](C)C)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033546 553892680 /nfs/dbraw/zinc/89/26/80/553892680.db2.gz XMJYKWKJIMXONX-UHFFFAOYSA-N 2 0 503.669 2.319 50 0 KEAARP COc1cc2c(cc1OCCOCC[NH+](C)C)nc(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058563818 554364558 /nfs/dbraw/zinc/36/45/58/554364558.db2.gz AULLUGALUBVBDD-UHFFFAOYSA-N 3 0 515.703 2.243 50 0 in-vitro KEAARP COc1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)OCc2ccccc2)cc2ccccc21 ZINC000071788421 553638847 /nfs/dbraw/zinc/63/88/47/553638847.db2.gz UGENMPCCAUJPMX-DQEYMECFSA-N 2 0 619.727 2.093 50 0 KEAARP COc1ccc(N2C(=O)C[C@@H]([NH2+]CCCCCC[NH2+][C@H]3CC(=O)N(c4ccc(OC)cc4)C3=O)C2=O)cc1 ZINC000102229461 554899954 /nfs/dbraw/zinc/89/99/54/554899954.db2.gz AEHDHARNOIPPCZ-PSWAGMNNSA-N 2 0 522.602 2.407 50 0 KEAARP COc1ccc(N2C(=O)C[C@H]([NH2+]CCCCCC[NH2+][C@H]3CC(=O)N(c4ccc(OC)cc4)C3=O)C2=O)cc1 ZINC000102229465 554899893 /nfs/dbraw/zinc/89/98/93/554899893.db2.gz AEHDHARNOIPPCZ-ZEQRLZLVSA-N 2 0 522.602 2.407 50 0 KEAARP O=c1n(C[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)c2ccccc2n1C[C@H](O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000103559842 555448257 /nfs/dbraw/zinc/44/82/57/555448257.db2.gz LIQWPQFTKPEFJH-ROJLCIKYSA-N 2 0 598.792 2.160 50 0 KEAARP O=c1n(C[C@@H](O)CN2CC[NH+](Cc3ccccc3)CC2)c2ccccc2n1C[C@@H](O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000103559847 555448215 /nfs/dbraw/zinc/44/82/15/555448215.db2.gz LIQWPQFTKPEFJH-ACHIHNKUSA-N 2 0 598.792 2.160 50 0 KEAARP c1cc[n+](OP2(O[n+]3ccccc3)=NP(O[n+]3ccccc3)(O[n+]3ccccc3)=NP(O[n+]3ccccc3)(O[n+]3ccccc3)=N2)cc1 ZINC000150499885 571518585 /nfs/dbraw/zinc/51/85/85/571518585.db2.gz HUAPXOXIDWTEOE-UHFFFAOYSA-N 6 0 705.549 2.336 50 0 KEAARP CC[NH+]1CCN(CCNC(=O)CCC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN2C(=O)c2cccnc2)[C@@H]34)CC1 ZINC000257184755 1066217240 /nfs/dbraw/zinc/21/72/40/1066217240.db2.gz IWODZFHXFKHOON-NLFSJDMNSA-N 2 0 510.727 2.321 50 0 KEAARP C[NH+]1CCN(CCCNC(=O)CCC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN2C(=O)c2cccnc2)[C@@H]34)CC1 ZINC000257197040 1066218770 /nfs/dbraw/zinc/21/87/70/1066218770.db2.gz ZIEWIIGUICCALG-NLFSJDMNSA-N 2 0 510.727 2.321 50 0 KEAARP CC(C)C[NH+]1CCC([NH+]2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)CC1 ZINC000952862039 1066372387 /nfs/dbraw/zinc/37/23/87/1066372387.db2.gz FKPCJKMJFOJCOX-MHZLTWQESA-N 2 0 535.737 2.271 50 0 KEAARP