smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN(C(=O)CCC(=O)NC[C@@H](c1cccs1)[NH+](C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514291530 1066255223 /nfs/dbraw/zinc/25/52/23/1066255223.db2.gz FYJANMCCRQCIGL-INIZCTEOSA-N 1 0 508.645 1.427 20 0 KDADRO COCCN(C(=O)CCC(=O)NC[C@H](c1cccs1)[NH+](C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514291544 1066255320 /nfs/dbraw/zinc/25/53/20/1066255320.db2.gz FYJANMCCRQCIGL-MRXNPFEDSA-N 1 0 508.645 1.427 20 0 KDADRO COCCN(C(=O)CCC(=O)NC[C@H](c1ccco1)[NH+]1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514291699 1066254452 /nfs/dbraw/zinc/25/44/52/1066254452.db2.gz FGYNGCBIPKEYDH-GOSISDBHSA-N 1 0 518.615 1.493 20 0 KDADRO COCCN(C(=O)CCC(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514291700 1066254429 /nfs/dbraw/zinc/25/44/29/1066254429.db2.gz FGYNGCBIPKEYDH-SFHVURJKSA-N 1 0 518.615 1.493 20 0 KDADRO COCCn1cnc2c1c(=O)n(CC(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1)c(=O)n2Cc1ccccc1 ZINC000514292859 1066224831 /nfs/dbraw/zinc/22/48/31/1066224831.db2.gz NOWGTJKWNMUQLZ-NRFANRHFSA-N 1 0 520.590 1.601 20 0 KDADRO COCCn1cnc2c1c(=O)n(CC(=O)NC[C@H](c1ccco1)[NH+]1CCCC1)c(=O)n2Cc1ccccc1 ZINC000514292863 1066224970 /nfs/dbraw/zinc/22/49/70/1066224970.db2.gz NOWGTJKWNMUQLZ-OAQYLSRUSA-N 1 0 520.590 1.601 20 0 KDADRO Cn1c(N)c(C(=O)CSc2nc3sc4c(c3c(=O)n2CCC[NH+](C)C)CCCC4)c(=O)n(C)c1=O ZINC000514294239 1066227346 /nfs/dbraw/zinc/22/73/46/1066227346.db2.gz ZRSRDDBBJQZTAG-UHFFFAOYSA-N 1 0 518.665 1.243 20 0 KDADRO COCCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CC[N@H+](Cc3ccccc3)C1)c(=O)n2Cc1ccccc1 ZINC000514294819 1066230022 /nfs/dbraw/zinc/23/00/22/1066230022.db2.gz CDEHXMXDGCWNKO-HSZRJFAPSA-N 1 0 516.602 1.445 20 0 KDADRO COCCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CC[N@H+](Cc3ccccc3)C1)c(=O)n2Cc1ccccc1 ZINC000514294823 1066229671 /nfs/dbraw/zinc/22/96/71/1066229671.db2.gz CDEHXMXDGCWNKO-QHCPKHFHSA-N 1 0 516.602 1.445 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cn2cnc3ccccc3c2=O)CC1 ZINC000514295238 1066229011 /nfs/dbraw/zinc/22/90/11/1066229011.db2.gz DLCBISSFVQCPIA-UHFFFAOYSA-N 1 0 540.646 1.198 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)CC1 ZINC000514295849 1066233218 /nfs/dbraw/zinc/23/32/18/1066233218.db2.gz HYRFCBTZVQSQLO-UHFFFAOYSA-N 1 0 562.693 1.043 20 0 KDADRO C[N@@H+]1CCCN(C(=O)CCCCCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000514295858 1066233108 /nfs/dbraw/zinc/23/31/08/1066233108.db2.gz GFAZPNHXWBYUQO-UHFFFAOYSA-N 1 0 500.687 1.474 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1 ZINC000514295885 1066233638 /nfs/dbraw/zinc/23/36/38/1066233638.db2.gz GHBRTNPHWWXEEP-FGZHOGPDSA-N 1 0 561.705 1.353 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)CC1 ZINC000514295890 1066233787 /nfs/dbraw/zinc/23/37/87/1066233787.db2.gz GHBRTNPHWWXEEP-SZPZYZBQSA-N 1 0 561.705 1.353 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1 ZINC000514295893 1066233877 /nfs/dbraw/zinc/23/38/77/1066233877.db2.gz GHBRTNPHWWXEEP-VXKWHMMOSA-N 1 0 561.705 1.353 20 0 KDADRO CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+](CC)CC1 ZINC000514296523 1066238996 /nfs/dbraw/zinc/23/89/96/1066238996.db2.gz MUBMPUDANBJDMV-UHFFFAOYSA-N 1 0 503.625 1.895 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000514296546 1066239520 /nfs/dbraw/zinc/23/95/20/1066239520.db2.gz NCDQPSUWORUEGX-DEOSSOPVSA-N 1 0 516.620 1.628 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000514296547 1066239659 /nfs/dbraw/zinc/23/96/59/1066239659.db2.gz NCDQPSUWORUEGX-XMMPIXPASA-N 1 0 516.620 1.628 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCN(C(C)=O)CC2)CC1 ZINC000514296561 1066239715 /nfs/dbraw/zinc/23/97/15/1066239715.db2.gz NJJPFFJQJIPNOO-UHFFFAOYSA-N 1 0 507.657 1.046 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)CC1 ZINC000514297028 1066236117 /nfs/dbraw/zinc/23/61/17/1066236117.db2.gz RASOEFNVNIOVRV-UHFFFAOYSA-N 1 0 566.684 1.758 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)CC1 ZINC000514297705 1066243617 /nfs/dbraw/zinc/24/36/17/1066243617.db2.gz WQCQRRBTLOCNGW-HSZRJFAPSA-N 1 0 555.701 1.837 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1 ZINC000514297708 1066243670 /nfs/dbraw/zinc/24/36/70/1066243670.db2.gz WQCQRRBTLOCNGW-QHCPKHFHSA-N 1 0 555.701 1.837 20 0 KDADRO CC[NH+](CC)CCCNC(=O)Cn1cc(I)c(=O)c(I)c1 ZINC000514297857 1066244214 /nfs/dbraw/zinc/24/42/14/1066244214.db2.gz VPWVTFRDFNYKJQ-UHFFFAOYSA-N 1 0 517.149 1.906 20 0 KDADRO COCCN(C(=O)CCC(=O)NCc1ccc(C[NH+](C)C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514300016 1066248038 /nfs/dbraw/zinc/24/80/38/1066248038.db2.gz KWDNCUYXGZBZDH-UHFFFAOYSA-N 1 0 502.616 1.325 20 0 KDADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)c1 ZINC000514300203 1066247305 /nfs/dbraw/zinc/24/73/05/1066247305.db2.gz LQIDGQCTSAOQHY-UHFFFAOYSA-N 1 0 536.699 1.908 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(CNC(C)=O)cc2)CC1 ZINC000514300549 1066247906 /nfs/dbraw/zinc/24/79/06/1066247906.db2.gz NWYLLVHIXXSBAA-UHFFFAOYSA-N 1 0 529.663 1.738 20 0 KDADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 ZINC000514300641 1066224205 /nfs/dbraw/zinc/22/42/05/1066224205.db2.gz ZVERACNLAAXSIR-UHFFFAOYSA-N 1 0 534.683 1.662 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCCNC(=O)c2ccco2)CC1 ZINC000514301272 1066250980 /nfs/dbraw/zinc/25/09/80/1066250980.db2.gz ZCLUEUHEMFQXCT-UHFFFAOYSA-N 1 0 533.651 1.591 20 0 KDADRO COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CC[NH+](C)CC4)nc3)CC2)c(C(=O)OC)c1C ZINC000514301874 1066261521 /nfs/dbraw/zinc/26/15/21/1066261521.db2.gz FRPKUGXXKOIZAJ-UHFFFAOYSA-N 1 0 579.701 1.816 20 0 KDADRO C[NH+]1CCN(c2ccc(NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)cn2)CC1 ZINC000514303079 1066257320 /nfs/dbraw/zinc/25/73/20/1066257320.db2.gz SXHDQLJDPKFZFR-IBGZPJMESA-N 1 0 530.072 1.207 20 0 KDADRO C[NH+]1CCN(c2ccc(NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)cn2)CC1 ZINC000514303080 1066257157 /nfs/dbraw/zinc/25/71/57/1066257157.db2.gz SXHDQLJDPKFZFR-LJQANCHMSA-N 1 0 530.072 1.207 20 0 KDADRO CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)c(=O)[nH]c1=O ZINC000514303738 1066257798 /nfs/dbraw/zinc/25/77/98/1066257798.db2.gz YOLGGBPAVACNAH-UHFFFAOYSA-N 1 0 528.658 1.886 20 0 KDADRO Cn1c(CCC(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514303913 1066257870 /nfs/dbraw/zinc/25/78/70/1066257870.db2.gz QMLZSMYOQZRURZ-NRFANRHFSA-N 1 0 511.648 1.918 20 0 KDADRO Cn1c(CCC(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514303914 1066257915 /nfs/dbraw/zinc/25/79/15/1066257915.db2.gz QMLZSMYOQZRURZ-OAQYLSRUSA-N 1 0 511.648 1.918 20 0 KDADRO C[C@@H](Sc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000514374495 1066267591 /nfs/dbraw/zinc/26/75/91/1066267591.db2.gz DHJZWTPWJPRETF-CYBMUJFWSA-N 1 0 532.692 1.632 20 0 KDADRO C[C@H](Sc1nc2sc3c(c2c(=O)n1CCC[NH+](C)C)CCCC3)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000514374498 1066267579 /nfs/dbraw/zinc/26/75/79/1066267579.db2.gz DHJZWTPWJPRETF-ZDUSSCGKSA-N 1 0 532.692 1.632 20 0 KDADRO CC(C)[NH+](CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O)C(C)C ZINC000514375461 1066268570 /nfs/dbraw/zinc/26/85/70/1066268570.db2.gz QTMFCWVIYGNTDV-UHFFFAOYSA-N 1 0 500.625 1.470 20 0 KDADRO COCCN(C(=O)CCC(=O)NC[C@H](c1ccc(OC)cc1)[NH+]1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514377068 1066270144 /nfs/dbraw/zinc/27/01/44/1066270144.db2.gz KRVDAEDTWSKSJW-JOCHJYFZSA-N 1 0 558.680 1.909 20 0 KDADRO COCCN(C(=O)CCC(=O)NC[C@@H](c1ccc(OC)cc1)[NH+]1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514377069 1066270069 /nfs/dbraw/zinc/27/00/69/1066270069.db2.gz KRVDAEDTWSKSJW-QFIPXVFZSA-N 1 0 558.680 1.909 20 0 KDADRO CCOC(=O)c1c2c(sc1NC(=O)Cn1c(=O)c3c(ncn3C)n(C)c1=O)C(C)(C)[NH2+]C(C)(C)C2 ZINC000514377176 1066269592 /nfs/dbraw/zinc/26/95/92/1066269592.db2.gz ZUQKNNRBDGQVIM-UHFFFAOYSA-N 1 0 502.597 1.470 20 0 KDADRO COCCN(C(=O)CCC(=O)NC[C@@H](c1ccco1)[NH+]1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514377542 1066272865 /nfs/dbraw/zinc/27/28/65/1066272865.db2.gz ZFIJBOXMMFLHBW-IBGZPJMESA-N 1 0 532.642 1.883 20 0 KDADRO COCCN(C(=O)CCC(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514377543 1066272716 /nfs/dbraw/zinc/27/27/16/1066272716.db2.gz ZFIJBOXMMFLHBW-LJQANCHMSA-N 1 0 532.642 1.883 20 0 KDADRO COCCN(C(=O)CCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514377889 1066272269 /nfs/dbraw/zinc/27/22/69/1066272269.db2.gz NCZZBIUKYVXUQE-UHFFFAOYSA-N 1 0 543.669 1.646 20 0 KDADRO COCCN(C(=O)CCC(=O)NC[C@@H](c1ccccc1)[NH+](C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514378552 1066276390 /nfs/dbraw/zinc/27/63/90/1066276390.db2.gz HHYMIVAJRGKBIG-IBGZPJMESA-N 1 0 502.616 1.366 20 0 KDADRO COCCN(C(=O)CCC(=O)NC[C@H](c1ccccc1)[NH+](C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514378553 1066276528 /nfs/dbraw/zinc/27/65/28/1066276528.db2.gz HHYMIVAJRGKBIG-LJQANCHMSA-N 1 0 502.616 1.366 20 0 KDADRO COc1ccc([C@@H](CC(=O)NCCC[NH+](C)C)NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1OC ZINC000514379674 1066279973 /nfs/dbraw/zinc/27/99/73/1066279973.db2.gz CTYAVTOJLHHBFX-JOCHJYFZSA-N 1 0 520.652 1.818 20 0 KDADRO COc1ccc([C@H](CC(=O)NCCC[NH+](C)C)NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1OC ZINC000514379675 1066279847 /nfs/dbraw/zinc/27/98/47/1066279847.db2.gz CTYAVTOJLHHBFX-QFIPXVFZSA-N 1 0 520.652 1.818 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000514379960 1066278828 /nfs/dbraw/zinc/27/88/28/1066278828.db2.gz GBVBOWOLSGHNPM-UHFFFAOYSA-N 1 0 555.657 1.474 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(OC)cc2)CC1 ZINC000514380045 1066278273 /nfs/dbraw/zinc/27/82/73/1066278273.db2.gz HZQNTWOGLRIYBE-UHFFFAOYSA-N 1 0 518.636 1.876 20 0 KDADRO CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC1([NH+](C)C)CCCCC1 ZINC000514380587 1066266547 /nfs/dbraw/zinc/26/65/47/1066266547.db2.gz NPGZGKCCIBAFAB-JOCHJYFZSA-N 1 0 540.752 1.940 20 0 KDADRO CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC1([NH+](C)C)CCCCC1 ZINC000514380590 1066266662 /nfs/dbraw/zinc/26/66/62/1066266662.db2.gz NPGZGKCCIBAFAB-QFIPXVFZSA-N 1 0 540.752 1.940 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)CC1 ZINC000514380691 1066265864 /nfs/dbraw/zinc/26/58/64/1066265864.db2.gz TUXBZRMRUCJKHU-IBGZPJMESA-N 1 0 580.733 1.845 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)CC1 ZINC000514380692 1066265961 /nfs/dbraw/zinc/26/59/61/1066265961.db2.gz TUXBZRMRUCJKHU-LJQANCHMSA-N 1 0 580.733 1.845 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)CC1 ZINC000514381684 1066316477 /nfs/dbraw/zinc/31/64/77/1066316477.db2.gz NSQROIVDWNPAMI-UHFFFAOYSA-N 1 0 577.729 1.542 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)c3ccc(C)cc3C2=O)CC1 ZINC000514381790 1066315584 /nfs/dbraw/zinc/31/55/84/1066315584.db2.gz SRVDXMUKJIEESI-UHFFFAOYSA-N 1 0 555.657 1.393 20 0 KDADRO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000514382021 1066315113 /nfs/dbraw/zinc/31/51/13/1066315113.db2.gz YTVLONJPKAATEK-UHFFFAOYSA-N 1 0 543.690 1.857 20 0 KDADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c1 ZINC000514382091 1066314467 /nfs/dbraw/zinc/31/44/67/1066314467.db2.gz GEWLRKXJOVHNHM-RUZDIDTESA-N 1 0 534.683 1.518 20 0 KDADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c1 ZINC000514382092 1066314570 /nfs/dbraw/zinc/31/45/70/1066314570.db2.gz GEWLRKXJOVHNHM-VWLOTQADSA-N 1 0 534.683 1.518 20 0 KDADRO CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)Nc2ccccc2N2CC[NH+](CC)CC2)c(=O)[nH]c1=O ZINC000514382647 1066284045 /nfs/dbraw/zinc/28/40/45/1066284045.db2.gz UHQUZBWIJDEIMS-UHFFFAOYSA-N 1 0 529.642 1.481 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)CC1 ZINC000514383433 1066287493 /nfs/dbraw/zinc/28/74/93/1066287493.db2.gz DNGSSBKQDNOXRE-UHFFFAOYSA-N 1 0 620.526 1.847 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)CC1 ZINC000514383718 1066286298 /nfs/dbraw/zinc/28/62/98/1066286298.db2.gz JDCTWLDRRZWETG-UHFFFAOYSA-N 1 0 593.772 1.969 20 0 KDADRO O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000514384168 1066285317 /nfs/dbraw/zinc/28/53/17/1066285317.db2.gz NJXVHTUNOXJJKT-UHFFFAOYSA-N 1 0 519.712 1.551 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCN2C(=O)COc3ccccc32)CC1 ZINC000514384194 1066285045 /nfs/dbraw/zinc/28/50/45/1066285045.db2.gz QCKVJZPPBDPXHE-UHFFFAOYSA-N 1 0 557.673 1.604 20 0 KDADRO COCCCn1c2nnc(SCC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)n2c2ccccc2c1=O ZINC000514386302 1066290561 /nfs/dbraw/zinc/29/05/61/1066290561.db2.gz JVUNDCFOAKXMAD-GOSISDBHSA-N 1 0 502.641 1.646 20 0 KDADRO COCCCn1c2nnc(SCC(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)n2c2ccccc2c1=O ZINC000514386303 1066290705 /nfs/dbraw/zinc/29/07/05/1066290705.db2.gz JVUNDCFOAKXMAD-SFHVURJKSA-N 1 0 502.641 1.646 20 0 KDADRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000514386914 1066295691 /nfs/dbraw/zinc/29/56/91/1066295691.db2.gz IFTXZIOKYRYJSI-IBGZPJMESA-N 1 0 506.591 1.485 20 0 KDADRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000514386915 1066295878 /nfs/dbraw/zinc/29/58/78/1066295878.db2.gz IFTXZIOKYRYJSI-LJQANCHMSA-N 1 0 506.591 1.485 20 0 KDADRO C[NH+]1CCC(NC(=O)CCCCCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000514386922 1066295819 /nfs/dbraw/zinc/29/58/19/1066295819.db2.gz IMYDHZFYTMXXFM-UHFFFAOYSA-N 1 0 500.687 1.520 20 0 KDADRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1 ZINC000514387160 1066294582 /nfs/dbraw/zinc/29/45/82/1066294582.db2.gz JRAABLWZJVFEIC-NRFANRHFSA-N 1 0 503.047 1.481 20 0 KDADRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1 ZINC000514387161 1066294753 /nfs/dbraw/zinc/29/47/53/1066294753.db2.gz JRAABLWZJVFEIC-OAQYLSRUSA-N 1 0 503.047 1.481 20 0 KDADRO O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000514387208 1066294662 /nfs/dbraw/zinc/29/46/62/1066294662.db2.gz KUNYAFBRFODEKL-UHFFFAOYSA-N 1 0 506.028 1.697 20 0 KDADRO O=C(C[NH+]1CCC(C(=O)NCc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514387779 1066300191 /nfs/dbraw/zinc/30/01/91/1066300191.db2.gz QSYFQXXFGTVMGO-UHFFFAOYSA-N 1 0 556.685 1.709 20 0 KDADRO NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3cccs3)[NH+]3CCCC3)CC2)cc1 ZINC000514387793 1066300228 /nfs/dbraw/zinc/30/02/28/1066300228.db2.gz LQCUODAAPNFNKM-FQEVSTJZSA-N 1 0 526.706 1.750 20 0 KDADRO NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3cccs3)[NH+]3CCCC3)CC2)cc1 ZINC000514387795 1066300772 /nfs/dbraw/zinc/30/07/72/1066300772.db2.gz LQCUODAAPNFNKM-HXUWFJFHSA-N 1 0 526.706 1.750 20 0 KDADRO NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C[NH+]4CCCC4)cc3)CC2)cc1 ZINC000514388180 1066298966 /nfs/dbraw/zinc/29/89/66/1066298966.db2.gz QAEURKLPKJOMHJ-UHFFFAOYSA-N 1 0 506.650 1.969 20 0 KDADRO O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000514388740 1066305191 /nfs/dbraw/zinc/30/51/91/1066305191.db2.gz XXPPZNFWLJUFTA-UHFFFAOYSA-N 1 0 505.641 1.009 20 0 KDADRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CCn2nnc3ccccc3c2=O)c1 ZINC000514390148 1066306766 /nfs/dbraw/zinc/30/67/66/1066306766.db2.gz ZHZZKLRXKVZVRI-UHFFFAOYSA-N 1 0 541.678 1.993 20 0 KDADRO O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000514390429 1066310996 /nfs/dbraw/zinc/31/09/96/1066310996.db2.gz JOTWJIUSVGTYPE-UHFFFAOYSA-N 1 0 555.683 1.696 20 0 KDADRO NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[N@H+](Cc4ccccc4)CC3)CC2)cc1 ZINC000514390576 1066310525 /nfs/dbraw/zinc/31/05/25/1066310525.db2.gz PHJSTPWJBYHINA-UHFFFAOYSA-N 1 0 520.677 1.469 20 0 KDADRO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000514392433 1066332047 /nfs/dbraw/zinc/33/20/47/1066332047.db2.gz VZJGEDHQLNKQFK-NRFANRHFSA-N 1 0 519.620 1.563 20 0 KDADRO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000514392435 1066331766 /nfs/dbraw/zinc/33/17/66/1066331766.db2.gz VZJGEDHQLNKQFK-OAQYLSRUSA-N 1 0 519.620 1.563 20 0 KDADRO COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CC[NH+](C)CC4)nc3)CC2)cc1OC ZINC000514393466 1066335026 /nfs/dbraw/zinc/33/50/26/1066335026.db2.gz BVUFLBRYPNNAAM-UHFFFAOYSA-N 1 0 503.625 1.890 20 0 KDADRO CC[NH+]1CCC(NC(=O)C2CCN(S(=O)(=O)c3sc(C(=O)OC)c(C)c3C(=O)OC)CC2)CC1 ZINC000514394085 1066333096 /nfs/dbraw/zinc/33/30/96/1066333096.db2.gz OMOOVOLKDABKHV-UHFFFAOYSA-N 1 0 515.654 1.631 20 0 KDADRO COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)NCC[NH+](C(C)C)C(C)C ZINC000514394889 1066337010 /nfs/dbraw/zinc/33/70/10/1066337010.db2.gz VSUOSLGQKWCUQT-UHFFFAOYSA-N 1 0 530.713 1.623 20 0 KDADRO COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(=O)NCC3([NH+]4CCOCC4)CCCCC3)CC2)c1 ZINC000514400862 1066319383 /nfs/dbraw/zinc/31/93/83/1066319383.db2.gz CRSSDNTZRFGTFS-UHFFFAOYSA-N 1 0 524.684 1.161 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2c(C)oc3ncn(C)c(=O)c32)CC1 ZINC000514400910 1066319142 /nfs/dbraw/zinc/31/91/42/1066319142.db2.gz DTQIBLYGNIPETE-UHFFFAOYSA-N 1 0 544.634 1.250 20 0 KDADRO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514400930 1066318934 /nfs/dbraw/zinc/31/89/34/1066318934.db2.gz FLYAORIIZJQAMR-FQEVSTJZSA-N 1 0 540.646 1.955 20 0 KDADRO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514400931 1066319598 /nfs/dbraw/zinc/31/95/98/1066319598.db2.gz FLYAORIIZJQAMR-HXUWFJFHSA-N 1 0 540.646 1.955 20 0 KDADRO O=C(C[NH+]1CCC(C(=O)N2CCCCC2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514401175 1066318103 /nfs/dbraw/zinc/31/81/03/1066318103.db2.gz OISMITXHJBEKQD-UHFFFAOYSA-N 1 0 534.679 1.405 20 0 KDADRO CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000514401217 1066317708 /nfs/dbraw/zinc/31/77/08/1066317708.db2.gz PRNUYCNVVLTVOJ-HSZRJFAPSA-N 1 0 547.703 1.303 20 0 KDADRO CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000514401218 1066317400 /nfs/dbraw/zinc/31/74/00/1066317400.db2.gz PRNUYCNVVLTVOJ-QHCPKHFHSA-N 1 0 547.703 1.303 20 0 KDADRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1 ZINC000514401510 1066321871 /nfs/dbraw/zinc/32/18/71/1066321871.db2.gz XKGZGWSTMSIPKU-INIZCTEOSA-N 1 0 523.519 1.290 20 0 KDADRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1 ZINC000514401511 1066322250 /nfs/dbraw/zinc/32/22/50/1066322250.db2.gz XKGZGWSTMSIPKU-MRXNPFEDSA-N 1 0 523.519 1.290 20 0 KDADRO CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N[C@@H](C[NH+]2CCCC2)c2ccccc2)c(=O)[nH]c1=O ZINC000514401810 1066321694 /nfs/dbraw/zinc/32/16/94/1066321694.db2.gz FLMGJMVFSAFJKO-FQEVSTJZSA-N 1 0 514.627 1.654 20 0 KDADRO CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N[C@H](C[NH+]2CCCC2)c2ccccc2)c(=O)[nH]c1=O ZINC000514401811 1066321556 /nfs/dbraw/zinc/32/15/56/1066321556.db2.gz FLMGJMVFSAFJKO-HXUWFJFHSA-N 1 0 514.627 1.654 20 0 KDADRO COCCN(C(=O)CCC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514402597 1066324876 /nfs/dbraw/zinc/32/48/76/1066324876.db2.gz CXVQXWKSWYOXNQ-UHFFFAOYSA-N 1 0 528.654 1.859 20 0 KDADRO Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(N4CC[NH+](C)CC4)nc3)CC2)cc1 ZINC000514402866 1066324524 /nfs/dbraw/zinc/32/45/24/1066324524.db2.gz GIHIHROIXCMKLL-UHFFFAOYSA-N 1 0 514.652 1.394 20 0 KDADRO COc1ccc([C@@H](CC(=O)NC2CC[NH+](C)CC2)NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1OC ZINC000514402949 1066323824 /nfs/dbraw/zinc/32/38/24/1066323824.db2.gz HOHMLMFGQZNKJX-HSZRJFAPSA-N 1 0 532.663 1.960 20 0 KDADRO COc1ccc([C@H](CC(=O)NC2CC[NH+](C)CC2)NS(=O)(=O)c2ccc(CNC(C)=O)cc2)cc1OC ZINC000514402950 1066323856 /nfs/dbraw/zinc/32/38/56/1066323856.db2.gz HOHMLMFGQZNKJX-QHCPKHFHSA-N 1 0 532.663 1.960 20 0 KDADRO COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)[NH+]2CCCCC2)cc1 ZINC000514403761 1066328000 /nfs/dbraw/zinc/32/80/00/1066328000.db2.gz PLEBOXZQLVYCNB-HSZRJFAPSA-N 1 0 500.621 1.773 20 0 KDADRO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)[NH+]2CCCCC2)cc1 ZINC000514403764 1066327695 /nfs/dbraw/zinc/32/76/95/1066327695.db2.gz PLEBOXZQLVYCNB-QHCPKHFHSA-N 1 0 500.621 1.773 20 0 KDADRO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(S(C)(=O)=O)cc2)CC1 ZINC000514404600 1066341482 /nfs/dbraw/zinc/34/14/82/1066341482.db2.gz JQPFWYHPQMGEIC-UHFFFAOYSA-N 1 0 536.676 1.505 20 0 KDADRO O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc32)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000514404761 1066340999 /nfs/dbraw/zinc/34/09/99/1066340999.db2.gz LRVKHPPCZUMODX-UHFFFAOYSA-N 1 0 522.697 1.149 20 0 KDADRO C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(F)c1 ZINC000514405506 1066342502 /nfs/dbraw/zinc/34/25/02/1066342502.db2.gz WZBGBPCHOGMNEV-NRFANRHFSA-N 1 0 512.629 1.293 20 0 KDADRO C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(F)c1 ZINC000514405508 1066342408 /nfs/dbraw/zinc/34/24/08/1066342408.db2.gz WZBGBPCHOGMNEV-OAQYLSRUSA-N 1 0 512.629 1.293 20 0 KDADRO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)CC1 ZINC000516014351 1066203643 /nfs/dbraw/zinc/20/36/43/1066203643.db2.gz SMVJTIQCLTVPHH-UHFFFAOYSA-N 1 0 500.003 1.263 20 0 KDADRO O=C(NCCCC[NH+]1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 ZINC000517939638 1066342663 /nfs/dbraw/zinc/34/26/63/1066342663.db2.gz KDLWCMHXDXDVOA-UHFFFAOYSA-N 1 0 500.003 1.679 20 0 KDADRO O=C(NCCCC[NH+]1CCN(c2ncccn2)CC1)C(=O)Nc1cc(N2CCCC2=O)ccc1Cl ZINC000591753498 1066349358 /nfs/dbraw/zinc/34/93/58/1066349358.db2.gz YEUYSQLIJZBTDN-UHFFFAOYSA-N 1 0 500.003 1.914 20 0 KDADRO CN(C)c1cc[n+](C(C(=O)c2ccccc2Br)C(=S)NCCNS(C)(=O)=O)cc1 ZINC000727160064 1066355009 /nfs/dbraw/zinc/35/50/09/1066355009.db2.gz DHLGMVAGQKONAC-UHFFFAOYSA-O 1 0 500.464 1.632 20 0 KDADRO CN(C)c1cc[n+](C(C(=S)NCC(C)(C)C[NH+](C)C)C([O-])=c2cc3c(cc2F)=NC(=O)CC3)cc1 ZINC000727161516 1066355044 /nfs/dbraw/zinc/35/50/44/1066355044.db2.gz LYIUWELDYOUHMR-UHFFFAOYSA-O 1 0 500.664 1.351 20 0 KDADRO CN(C)c1cc[n+](C(C(=O)c2cccc(Br)c2)C(=S)NCCNS(C)(=O)=O)cc1 ZINC000727161793 1066354850 /nfs/dbraw/zinc/35/48/50/1066354850.db2.gz RUTUTACQGHWKQI-UHFFFAOYSA-O 1 0 500.464 1.632 20 0 KDADRO CN(C)c1cc[n+](C(C(=O)c2ccc(Br)cc2)C(=S)NCCNS(C)(=O)=O)cc1 ZINC000727162156 1066355032 /nfs/dbraw/zinc/35/50/32/1066355032.db2.gz ZOMABVKJTMAZDW-UHFFFAOYSA-O 1 0 500.464 1.632 20 0 KDADRO O=C(NCCCC[NH+]1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 ZINC000729789099 1066347596 /nfs/dbraw/zinc/34/75/96/1066347596.db2.gz INFUTTZEZNCMOP-UHFFFAOYSA-N 1 0 500.003 1.914 20 0 KDADRO CC[NH+]1CCN(c2ccc(CNC(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)cn2)CC1 ZINC000915763831 1066351373 /nfs/dbraw/zinc/35/13/73/1066351373.db2.gz JOCKSBLHLNNLPY-UHFFFAOYSA-N 1 0 500.003 1.068 20 0 KDADRO COc1ccc(Cn2nc(C)c(C(=O)n3cnc(N)c(Cl)c3=NC[C@@H]3CC[NH2+]C[C@@H]3O)c2C)cc1 ZINC001218788625 1066418987 /nfs/dbraw/zinc/41/89/87/1066418987.db2.gz OLNDDJMYEGNMHJ-HKUYNNGSSA-N 1 0 500.003 1.549 20 0 KDADRO COc1ccc(Cn2nc(C)c(C(=O)n3cnc(N)c(Cl)c3=NC[C@H]3CC[NH2+]C[C@H]3O)c2C)cc1 ZINC001218788642 1066418776 /nfs/dbraw/zinc/41/87/76/1066418776.db2.gz OLNDDJMYEGNMHJ-IEBWSBKVSA-N 1 0 500.003 1.549 20 0 KDADRO COc1ccc(Cn2nc(C)c(C(=O)n3cnc(N)c(Cl)c3=NC[C@H]3CC[NH2+]C[C@@H]3O)c2C)cc1 ZINC001218788646 1066418929 /nfs/dbraw/zinc/41/89/29/1066418929.db2.gz OLNDDJMYEGNMHJ-MJGOQNOKSA-N 1 0 500.003 1.549 20 0 KDADRO COc1ccc(Cn2nc(C)c(C(=O)n3cnc(N)c(Cl)c3=NC[C@@H]3CC[NH2+]C[C@H]3O)c2C)cc1 ZINC001218788651 1066418847 /nfs/dbraw/zinc/41/88/47/1066418847.db2.gz OLNDDJMYEGNMHJ-PKOBYXMFSA-N 1 0 500.003 1.549 20 0 KDADRO