smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c2c1C ZINC000026845741 563037625 /nfs/dbraw/zinc/03/76/25/563037625.db2.gz VIKMFPQZENOURY-UHFFFAOYSA-N 1 0 434.521 4.770 1 10 IJCFRO CC[NH+](CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccncc3)SC2=S)cc1 ZINC000084671965 563175474 /nfs/dbraw/zinc/17/54/74/563175474.db2.gz DNQPGRGMXCWQSC-SILNSSARSA-N 1 0 427.595 4.598 1 10 IJCFRO CC[NH+](CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3)SC2=S)cc1 ZINC000084689972 563176341 /nfs/dbraw/zinc/17/63/41/563176341.db2.gz OMXJYAJGSHZCFW-PGMHBOJBSA-N 1 0 442.606 4.909 1 10 IJCFRO COc1cccc(-c2ccc(NC(=O)[C@@H]3CCC[N@H+](Cc4cccc(OC)c4O)C3)cc2)c1 ZINC000012584339 562982819 /nfs/dbraw/zinc/98/28/19/562982819.db2.gz BYUUJDOASIWKKZ-JOCHJYFZSA-N 1 0 446.547 4.927 1 10 IJCFRO C[NH2+]Cc1cc(Nc2cc(C)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1O ZINC000028759305 563063594 /nfs/dbraw/zinc/06/35/94/563063594.db2.gz HYRGRVPFPWROAE-UHFFFAOYSA-N 1 0 444.326 4.880 1 10 IJCFRO CN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(C24CC5CC(CC(C5)C2)C4)[n+]3C)cc1 ZINC000005582524 562944319 /nfs/dbraw/zinc/94/43/19/562944319.db2.gz YPNDNUDRHLMJKX-UHFFFAOYSA-N 1 0 436.623 4.999 1 10 IJCFRO CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCC[NH3+])c(C)c1 ZINC000016052613 563020911 /nfs/dbraw/zinc/02/09/11/563020911.db2.gz CKBBGCJYKCLKHE-UHFFFAOYSA-N 1 0 445.991 4.936 1 10 in-vivo IJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)[C@H](C)c2ccccc2)c1 ZINC000013863527 563013332 /nfs/dbraw/zinc/01/33/32/563013332.db2.gz BGPBPVLKKWKESV-AIPIOJKYSA-N 1 0 439.951 4.578 1 10 IJCFRO COc1ccc(N(CCN2CC[NH+](CCCc3ccccc3)CC2)Cc2ccccc2)cc1 ZINC000022925649 563025940 /nfs/dbraw/zinc/02/59/40/563025940.db2.gz HDPHOPOIGUJUKC-UHFFFAOYSA-N 1 0 443.635 4.952 1 10 IJCFRO O=C(C[NH2+]Cc1ccccc1)N[C@@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O ZINC000040917827 563111629 /nfs/dbraw/zinc/11/16/29/563111629.db2.gz BDBGRVUQOOZVBJ-QHCPKHFHSA-N 1 0 449.913 4.728 1 10 IJCFRO Cc1ccc(CC[NH2+]C[C@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1 ZINC000045484382 563134211 /nfs/dbraw/zinc/13/42/11/563134211.db2.gz WTCCJXDMRSANGS-SANMLTNESA-N 1 0 430.592 4.520 1 10 IJCFRO COc1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027724426 563045941 /nfs/dbraw/zinc/04/59/41/563045941.db2.gz HUOORMJGTGOSEM-UHFFFAOYSA-N 1 0 436.537 4.578 1 10 IJCFRO CN(C)c1ccc(C[N@@H+]2CC[C@H](CNC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045192833 563124003 /nfs/dbraw/zinc/12/40/03/563124003.db2.gz QIMRZWDGNJUPNF-LJQANCHMSA-N 1 0 437.584 4.872 1 10 IJCFRO Clc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000013582464 562994764 /nfs/dbraw/zinc/99/47/64/562994764.db2.gz HAZSMOOIQWLRTO-UHFFFAOYSA-N 1 0 425.960 4.737 1 10 IJCFRO CCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1)S(C)(=O)=O ZINC000026837045 563037441 /nfs/dbraw/zinc/03/74/41/563037441.db2.gz MYLKFDPMEKUWQM-UHFFFAOYSA-N 1 0 448.548 4.807 1 10 IJCFRO CC(C)[NH+](CCOc1cc2oc3c(c2cc1Cl)C(=O)c1cccnc1C3=O)C(C)C ZINC000028713999 563063256 /nfs/dbraw/zinc/06/32/56/563063256.db2.gz TZWKRWADOOFEEP-UHFFFAOYSA-N 1 0 426.900 4.754 1 10 IJCFRO COc1ccc(N2CC[NH+](CCCCCC(=O)N[C@H]3CCCc4ccccc43)CC2)cc1 ZINC000013586554 562995327 /nfs/dbraw/zinc/99/53/27/562995327.db2.gz IFTRKYHKXORNDG-SANMLTNESA-N 1 0 435.612 4.571 1 10 IJCFRO COc1cc(N(C(C)=O)S(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C)cccc12 ZINC000026837825 563037433 /nfs/dbraw/zinc/03/74/33/563037433.db2.gz PTMGJFHXKCIHFG-UHFFFAOYSA-N 1 0 449.532 4.761 1 10 IJCFRO CCCCc1ccc(NC(=O)CCCC[C@H](C)[NH2+]C[C@H](O)c2ccc(O)c(O)c2)cc1 ZINC000027554318 563043624 /nfs/dbraw/zinc/04/36/24/563043624.db2.gz SQYHIGYDTLNODF-UUOWRZLLSA-N 1 0 428.573 4.651 1 10 IJCFRO CCCOCc1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c2ncccc12 ZINC000053184594 563141179 /nfs/dbraw/zinc/14/11/79/563141179.db2.gz MCPYFZZYCDSJLZ-UHFFFAOYSA-N 1 0 425.960 4.843 1 10 IJCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCNC(=O)NCc3ccccc3)c2c1 ZINC000026637690 563034292 /nfs/dbraw/zinc/03/42/92/563034292.db2.gz OTXFORIDNRCPAX-UHFFFAOYSA-N 1 0 434.927 4.961 1 10 IJCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c3c(ccc21)O[C@@H](C)C3 ZINC000026844360 563037627 /nfs/dbraw/zinc/03/76/27/563037627.db2.gz ZKXFVORCKOEIEP-AWEZNQCLSA-N 1 0 449.532 4.835 1 10 IJCFRO CNc1ccc2c(c1)[nH+]c1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026940433 563037980 /nfs/dbraw/zinc/03/79/80/563037980.db2.gz GRIJLVXNHNTOCC-UHFFFAOYSA-N 1 0 436.537 4.862 1 10 IJCFRO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(OC)cc2[nH+]c2c(C)cccc12 ZINC000029476387 563080894 /nfs/dbraw/zinc/08/08/94/563080894.db2.gz CPNISSYUUJJPRR-UHFFFAOYSA-N 1 0 436.537 4.862 1 10 IJCFRO CCn1cc([C@@H]([NH2+]C2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c2cccnc2)cn1 ZINC000072184544 563167889 /nfs/dbraw/zinc/16/78/89/563167889.db2.gz UPFTXGRYTJLMHJ-QFIPXVFZSA-N 1 0 445.489 4.545 1 10 IJCFRO Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2[NH2+]CCN1CCN(c2cccc(Cl)c2)CC1 ZINC000026148648 563028976 /nfs/dbraw/zinc/02/89/76/563028976.db2.gz RIPLZLORYZEKLH-DEOSSOPVSA-N 1 0 428.020 4.698 1 10 IJCFRO CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1 ZINC000026842340 563037493 /nfs/dbraw/zinc/03/74/93/563037493.db2.gz SWPICRJGDWAOAU-UHFFFAOYSA-N 1 0 434.521 4.852 1 10 IJCFRO COc1cccc(-c2ccc(NC(=O)[C@H]3CCC[N@H+](Cc4cccc(OC)c4O)C3)cc2)c1 ZINC000012584345 562982812 /nfs/dbraw/zinc/98/28/12/562982812.db2.gz BYUUJDOASIWKKZ-QFIPXVFZSA-N 1 0 446.547 4.927 1 10 IJCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C)c(C)c(N)cc12 ZINC000026842788 563037504 /nfs/dbraw/zinc/03/75/04/563037504.db2.gz FIXYQRADILMUKV-UHFFFAOYSA-N 1 0 436.537 4.711 1 10 IJCFRO CCC(=O)Nc1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026844779 563037633 /nfs/dbraw/zinc/03/76/33/563037633.db2.gz JLDRJBKWKCCLSW-UHFFFAOYSA-N 1 0 434.521 4.852 1 10 IJCFRO Cc1ccc(CC[NH2+]C[C@@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000028521578 563056011 /nfs/dbraw/zinc/05/60/11/563056011.db2.gz AGVWRUHDPWHVJF-LJAQVGFWSA-N 1 0 442.651 4.757 1 10 IJCFRO CC(C)[NH+]1CCN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1 ZINC000013607743 562997570 /nfs/dbraw/zinc/99/75/70/562997570.db2.gz YLNWZYQQSWHFOP-MUUNZHRXSA-N 1 0 443.591 4.780 1 10 IJCFRO CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+](C)C)nc1CSc1ccc(F)cc1 ZINC000040897393 563110537 /nfs/dbraw/zinc/11/05/37/563110537.db2.gz LRVXVJKTPDDJDB-UHFFFAOYSA-N 1 0 444.528 4.619 1 10 IJCFRO CC(C)[NH+]1CCN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1 ZINC000013607740 562997639 /nfs/dbraw/zinc/99/76/39/562997639.db2.gz YLNWZYQQSWHFOP-NDEPHWFRSA-N 1 0 443.591 4.780 1 10 IJCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c3c(ccc21)O[C@H](C)C3 ZINC000026844353 563037606 /nfs/dbraw/zinc/03/76/06/563037606.db2.gz ZKXFVORCKOEIEP-CQSZACIVSA-N 1 0 449.532 4.835 1 10 IJCFRO Nc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029567080 563082644 /nfs/dbraw/zinc/08/26/44/563082644.db2.gz AEZRBBDSRJSDKA-UHFFFAOYSA-N 1 0 443.570 4.925 1 10 IJCFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)Nc3ccc(N)cc3)cc1)CC2 ZINC000040913649 563111092 /nfs/dbraw/zinc/11/10/92/563111092.db2.gz GGQMUXQOMIDATF-UHFFFAOYSA-N 1 0 446.551 4.531 1 10 IJCFRO CCCCC[C@H](O)C[C@@H](CCc1cc(C[NH2+]C)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627653 291389493 /nfs/dbraw/zinc/38/94/93/291389493.db2.gz FPJQBMWNNHVTJY-JTHBVZDNSA-N 1 0 435.605 4.629 1 10 biogenic,in-vitro IJCFRO COc1ccc(N2CC[NH+](CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cc1 ZINC000026568726 563033248 /nfs/dbraw/zinc/03/32/48/563033248.db2.gz OWRSWDTWKGARSX-UHFFFAOYSA-N 1 0 442.563 4.830 1 10 IJCFRO CC(=O)OCc1cc(Nc2c3ccccc3[nH+]c3ccccc32)cc(NS(C)(=O)=O)c1 ZINC000026962898 563038350 /nfs/dbraw/zinc/03/83/50/563038350.db2.gz ACBBBWNWACUCRW-UHFFFAOYSA-N 1 0 435.505 4.566 1 10 IJCFRO Cc1ccc(CC[NH2+]C[C@H](c2ccc(N(C)C)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000028521576 563056012 /nfs/dbraw/zinc/05/60/12/563056012.db2.gz AGVWRUHDPWHVJF-GDLZYMKVSA-N 1 0 442.651 4.757 1 10 IJCFRO CC[NH+](CC)CCCCCCCNc1ccc2c3c(nn2CCO)-c2ccccc2C(=O)c31 ZINC000028757451 563063449 /nfs/dbraw/zinc/06/34/49/563063449.db2.gz LNRGQWPEOJVTCH-UHFFFAOYSA-N 1 0 448.611 4.944 1 10 IJCFRO CC[NH+]1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587758 562995782 /nfs/dbraw/zinc/99/57/82/562995782.db2.gz STCLFNAVEWVKTF-GDLZYMKVSA-N 1 0 438.571 4.917 1 10 IJCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)[C@@H](C)c2ccccc2)c1 ZINC000013863529 563013348 /nfs/dbraw/zinc/01/33/48/563013348.db2.gz BGPBPVLKKWKESV-XPBCYZTKSA-N 1 0 439.951 4.578 1 10 IJCFRO COc1ccc2c(c1)[nH+]c1c(C)cccc1c2Nc1cccc(NS(C)(=O)=O)c1OC ZINC000026941222 563038008 /nfs/dbraw/zinc/03/80/08/563038008.db2.gz GFCUTGCNXAMUGI-UHFFFAOYSA-N 1 0 437.521 4.829 1 10 IJCFRO CC[NH+](CC)CCO[C@@H](c1ccc2n1-c1ccccc1OC2)c1cc(OC)ccc1OC ZINC000031908640 563083855 /nfs/dbraw/zinc/08/38/55/563083855.db2.gz LWEQIHCJYLJSBS-AREMUKBSSA-N 1 0 436.552 4.835 1 10 IJCFRO COc1ccc(Br)c(C[C@@H]2c3c(O)ccc(Br)c3CC[N@H+]2C)c1 ZINC000013805173 563008421 /nfs/dbraw/zinc/00/84/21/563008421.db2.gz IQBSBUKJNHJCGU-MRXNPFEDSA-N 1 0 441.163 4.698 1 10 IJCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2[nH+]c2c(C)c(N)ccc12 ZINC000026848532 563037737 /nfs/dbraw/zinc/03/77/37/563037737.db2.gz XWATUSWBDCKZMT-UHFFFAOYSA-N 1 0 436.537 4.711 1 10 IJCFRO CCCCc1ccc(NC(=O)CCCC[C@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(O)c2)cc1 ZINC000027554314 563043655 /nfs/dbraw/zinc/04/36/55/563043655.db2.gz SQYHIGYDTLNODF-MHECFPHRSA-N 1 0 428.573 4.651 1 10 IJCFRO O=C(Nc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1ccc(C(F)(F)F)cc1 ZINC000028764908 563063978 /nfs/dbraw/zinc/06/39/78/563063978.db2.gz NGCIWGKUEGTVPX-UHFFFAOYSA-N 1 0 447.501 4.855 1 10 IJCFRO CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccc(O)c(O)c2CC[C@@H]1[NH+]1CCCC1 ZINC000027847748 563047279 /nfs/dbraw/zinc/04/72/79/563047279.db2.gz FHTQNQAHOUQYAE-UGKGYDQZSA-N 1 0 449.378 4.557 1 10 IJCFRO O=C(C[NH2+]Cc1ccccc1)N[C@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O ZINC000040917828 563111657 /nfs/dbraw/zinc/11/16/57/563111657.db2.gz BDBGRVUQOOZVBJ-HSZRJFAPSA-N 1 0 449.913 4.728 1 10 IJCFRO COc1cc(C[C@@H]2c3cc(O)c(O)cc3CC[N@H+]2Cc2ccc(C)cc2)cc(OC)c1OC ZINC000029314875 563077566 /nfs/dbraw/zinc/07/75/66/563077566.db2.gz GFDHUDSCKRXFJS-JOCHJYFZSA-N 1 0 449.547 4.774 1 10 IJCFRO CCCc1nc(-c2ccccc2)c(C[NH2+]CCCN2CCN(c3ccc(OC)cc3)CC2)o1 ZINC000053295981 563141835 /nfs/dbraw/zinc/14/18/35/563141835.db2.gz VBSCODBERNHXCI-UHFFFAOYSA-N 1 0 448.611 4.605 1 10 IJCFRO CC(C)OCc1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c2ncccc12 ZINC000020439878 563024791 /nfs/dbraw/zinc/02/47/91/563024791.db2.gz IENYQAIEIIEHTE-UHFFFAOYSA-N 1 0 425.960 4.841 1 10 IJCFRO CC(=O)Nc1ccc2c(c1)[nH+]c1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026851747 563037798 /nfs/dbraw/zinc/03/77/98/563037798.db2.gz GVSZCDATPDUERA-UHFFFAOYSA-N 1 0 434.521 4.770 1 10 IJCFRO Cc1ccc(CC[NH2+]C[C@@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1 ZINC000045484387 563134254 /nfs/dbraw/zinc/13/42/54/563134254.db2.gz WTCCJXDMRSANGS-AREMUKBSSA-N 1 0 430.592 4.520 1 10 IJCFRO Cc1ccc2c(cccc2N2CC[N@@H+](CCc3cccc4c3ccc(=O)n4C)C(C)(C)C2)n1 ZINC000064573761 563156513 /nfs/dbraw/zinc/15/65/13/563156513.db2.gz JQWQLAFJHNYDAM-UHFFFAOYSA-N 1 0 440.591 4.538 1 10 IJCFRO COc1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(N)=[NH2+])c2)c(F)c(C)c1F ZINC000013474047 562988604 /nfs/dbraw/zinc/98/86/04/562988604.db2.gz IOHKPLHIERUXSO-UHFFFAOYSA-N 1 0 428.439 4.611 1 10 IJCFRO O=C(Nc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1ccccc1C(F)(F)F ZINC000028763767 563063876 /nfs/dbraw/zinc/06/38/76/563063876.db2.gz VDAGIILMFNJXLB-UHFFFAOYSA-N 1 0 447.501 4.855 1 10 IJCFRO O=C(Nc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1cccc(C(F)(F)F)c1 ZINC000028764568 563064035 /nfs/dbraw/zinc/06/40/35/563064035.db2.gz LVMQQISFBUHCMK-UHFFFAOYSA-N 1 0 447.501 4.855 1 10 IJCFRO COc1cc(C[C@H]2c3cc(O)c(O)cc3CC[N@H+]2CCc2ccccc2)cc(OC)c1OC ZINC000013760857 563005054 /nfs/dbraw/zinc/00/50/54/563005054.db2.gz DOKVQAIXMDCDFS-QFIPXVFZSA-N 1 0 449.547 4.508 1 10 IJCFRO Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2[NH2+]CCN1CCN(c2cccc(Cl)c2)CC1 ZINC000026148656 563028931 /nfs/dbraw/zinc/02/89/31/563028931.db2.gz RIPLZLORYZEKLH-XMMPIXPASA-N 1 0 428.020 4.698 1 10 IJCFRO CC(=O)N(c1ccc(Nc2c3cccc(C)c3[nH+]c3c(C)c(N)ccc23)cc1)S(C)(=O)=O ZINC000026839601 563037399 /nfs/dbraw/zinc/03/73/99/563037399.db2.gz UEEALXSHXIJLMF-UHFFFAOYSA-N 1 0 448.548 4.643 1 10 IJCFRO COc1cc(C[C@H]2c3cc(O)c(O)cc3CC[N@H+]2Cc2ccc(C)cc2)cc(OC)c1OC ZINC000029314870 563077649 /nfs/dbraw/zinc/07/76/49/563077649.db2.gz GFDHUDSCKRXFJS-QFIPXVFZSA-N 1 0 449.547 4.774 1 10 IJCFRO Cc1ccc([C@H](NC(=O)C[NH2+]Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899969 563110930 /nfs/dbraw/zinc/11/09/30/563110930.db2.gz ASSYCVVNEVZBNE-DEOSSOPVSA-N 1 0 445.950 4.898 1 10 IJCFRO COc1cccc(-c2ccc(C(=O)NC3CC[NH+](Cc4ccc(N(C)C)cc4)CC3)s2)c1 ZINC000045228744 563125758 /nfs/dbraw/zinc/12/57/58/563125758.db2.gz KVIFTVBSTRQKJN-UHFFFAOYSA-N 1 0 449.620 4.884 1 10 IJCFRO COc1ccc(N2CC[NH+](CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1 ZINC000013586553 562995337 /nfs/dbraw/zinc/99/53/37/562995337.db2.gz IFTRKYHKXORNDG-AREMUKBSSA-N 1 0 435.612 4.571 1 10 IJCFRO CC[NH+]1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587759 562995778 /nfs/dbraw/zinc/99/57/78/562995778.db2.gz STCLFNAVEWVKTF-LJAQVGFWSA-N 1 0 438.571 4.917 1 10 IJCFRO CCCCc1ccc(NC(=O)CCCC[C@@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(O)c2)cc1 ZINC000027554312 563043650 /nfs/dbraw/zinc/04/36/50/563043650.db2.gz SQYHIGYDTLNODF-HOYKHHGWSA-N 1 0 428.573 4.651 1 10 IJCFRO COc1ccc([C@H](c2c(O)ccc3ccccc32)[NH+]2CCC(OC(C)=O)CC2)cc1OC ZINC000072179833 563166657 /nfs/dbraw/zinc/16/66/57/563166657.db2.gz KVSFJVOQWLNOGF-AREMUKBSSA-N 1 0 435.520 4.680 1 10 IJCFRO C[NH+]1CCN(c2ccccc2/C=C2/SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1 ZINC000011617004 132225365 /nfs/dbraw/zinc/22/53/65/132225365.db2.gz LHYMPSWMHXUWSK-KGENOOAVSA-N 1 0 448.419 4.866 1 10 in-man IJCFRO COc1cc(C[C@@H]2c3cc(O)c(O)cc3CC[N@H+]2CCc2ccccc2)cc(OC)c1OC ZINC000013760858 563005017 /nfs/dbraw/zinc/00/50/17/563005017.db2.gz DOKVQAIXMDCDFS-JOCHJYFZSA-N 1 0 449.547 4.508 1 10 IJCFRO CCn1cc([C@H]([NH2+]C2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c2cccnc2)cn1 ZINC000072184543 563167846 /nfs/dbraw/zinc/16/78/46/563167846.db2.gz UPFTXGRYTJLMHJ-JOCHJYFZSA-N 1 0 445.489 4.545 1 10 IJCFRO CC[NH+](CC)CCNc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)c2ccccc12 ZINC000005839790 562944986 /nfs/dbraw/zinc/94/49/86/562944986.db2.gz KQJWIJQJDJWTKK-OCEACIFDSA-N 1 0 425.558 4.656 1 10 IJCFRO CCCCc1ccc(NC(=O)CCCC[C@@H](C)[NH2+]C[C@H](O)c2ccc(O)c(O)c2)cc1 ZINC000027554316 563043658 /nfs/dbraw/zinc/04/36/58/563043658.db2.gz SQYHIGYDTLNODF-KOSHJBKYSA-N 1 0 428.573 4.651 1 10 IJCFRO COc1ccc([C@@H](c2c(O)ccc3ccccc32)[NH+]2CCC(OC(C)=O)CC2)cc1OC ZINC000072179832 563166660 /nfs/dbraw/zinc/16/66/60/563166660.db2.gz KVSFJVOQWLNOGF-SANMLTNESA-N 1 0 435.520 4.680 1 10 IJCFRO OCc1ncn(CCCc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)c1CO ZINC000027525308 563043196 /nfs/dbraw/zinc/04/31/96/563043196.db2.gz KIBXHYYAVYBZLQ-UHFFFAOYSA-N 1 0 438.531 4.946 1 10 IJCFRO CN(C)c1ccc(C[N@@H+]2CC[C@@H](CNC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045192836 563123993 /nfs/dbraw/zinc/12/39/93/563123993.db2.gz QIMRZWDGNJUPNF-IBGZPJMESA-N 1 0 437.584 4.872 1 10 IJCFRO CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2cc(O)c(O)cc2CC[C@@H]1[NH+]1CCCC1 ZINC000000607378 562918792 /nfs/dbraw/zinc/91/87/92/562918792.db2.gz PEZBKNYRYXUEGF-CVDCTZTESA-N 1 0 449.378 4.557 1 10 IJCFRO CC[NH+](CC)CCO[C@H](c1ccc2n1-c1ccccc1OC2)c1cc(OC)ccc1OC ZINC000001662787 562924323 /nfs/dbraw/zinc/92/43/23/562924323.db2.gz LWEQIHCJYLJSBS-SANMLTNESA-N 1 0 436.552 4.835 1 10 IJCFRO CC(=O)Nc1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1C ZINC000026847348 563037629 /nfs/dbraw/zinc/03/76/29/563037629.db2.gz RPCAASDZLMEREY-UHFFFAOYSA-N 1 0 434.521 4.770 1 10 IJCFRO Cc1ccc([C@@H](NC(=O)C[NH2+]Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899971 563110916 /nfs/dbraw/zinc/11/09/16/563110916.db2.gz ASSYCVVNEVZBNE-XMMPIXPASA-N 1 0 445.950 4.898 1 10 IJCFRO [O-]c1ccc2[nH]c(-c3ccc(F)cc3F)nc2c1C[NH+]1CCC(O)(c2ccccc2)CC1 ZINC000045188874 563123133 /nfs/dbraw/zinc/12/31/33/563123133.db2.gz DSPPYUNBUZMQQS-UHFFFAOYSA-N 1 0 435.474 4.697 1 10 IJCFRO COc1ccc(Br)c(C[C@H]2c3c(O)ccc(Br)c3CC[N@H+]2C)c1 ZINC000013805170 563008408 /nfs/dbraw/zinc/00/84/08/563008408.db2.gz IQBSBUKJNHJCGU-INIZCTEOSA-N 1 0 441.163 4.698 1 10 IJCFRO