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)N(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514291530 1066255233 /nfs/dbraw/zinc/25/52/33/1066255233.db2.gz FYJANMCCRQCIGL-INIZCTEOSA-N 0 1 508.645 1.427 20 0 KDADMN COCCCn1c(=O)[nH]nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000514291534 1066255248 /nfs/dbraw/zinc/25/52/48/1066255248.db2.gz GULWFGABDDFFKX-UHFFFAOYSA-N 0 1 505.622 1.799 20 0 KDADMN COCCN(C(=O)CCC(=O)NC[C@H](c1cccs1)N(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514291544 1066255327 /nfs/dbraw/zinc/25/53/27/1066255327.db2.gz FYJANMCCRQCIGL-MRXNPFEDSA-N 0 1 508.645 1.427 20 0 KDADMN COCCN(C(=O)CCC(=O)NC[C@H](c1ccco1)N1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514291699 1066254462 /nfs/dbraw/zinc/25/44/62/1066254462.db2.gz FGYNGCBIPKEYDH-GOSISDBHSA-N 0 1 518.615 1.493 20 0 KDADMN COCCN(C(=O)CCC(=O)NC[C@@H](c1ccco1)N1CCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514291700 1066254440 /nfs/dbraw/zinc/25/44/40/1066254440.db2.gz FGYNGCBIPKEYDH-SFHVURJKSA-N 0 1 518.615 1.493 20 0 KDADMN COCCn1cnc2c1c(=O)n(CC(=O)NC[C@@H](c1ccco1)N1CCCC1)c(=O)n2Cc1ccccc1 ZINC000514292859 1066224839 /nfs/dbraw/zinc/22/48/39/1066224839.db2.gz NOWGTJKWNMUQLZ-NRFANRHFSA-N 0 1 520.590 1.601 20 0 KDADMN COCCn1cnc2c1c(=O)n(CC(=O)NC[C@H](c1ccco1)N1CCCC1)c(=O)n2Cc1ccccc1 ZINC000514292863 1066224980 /nfs/dbraw/zinc/22/49/80/1066224980.db2.gz NOWGTJKWNMUQLZ-OAQYLSRUSA-N 0 1 520.590 1.601 20 0 KDADMN CCCn1c(=O)[nH]nc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N(CC)CC ZINC000514293274 1066224113 /nfs/dbraw/zinc/22/41/13/1066224113.db2.gz SOZCCEBAEJJQOW-UHFFFAOYSA-N 0 1 512.658 1.992 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cn2cnc3ccccc3c2=O)CC1 ZINC000514295238 1066229027 /nfs/dbraw/zinc/22/90/27/1066229027.db2.gz DLCBISSFVQCPIA-UHFFFAOYSA-N 0 1 540.646 1.198 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)CC1 ZINC000514295849 1066233231 /nfs/dbraw/zinc/23/32/31/1066233231.db2.gz HYRFCBTZVQSQLO-UHFFFAOYSA-N 0 1 562.693 1.043 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1 ZINC000514295885 1066233652 /nfs/dbraw/zinc/23/36/52/1066233652.db2.gz GHBRTNPHWWXEEP-FGZHOGPDSA-N 0 1 561.705 1.353 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)CC1 ZINC000514295890 1066233797 /nfs/dbraw/zinc/23/37/97/1066233797.db2.gz GHBRTNPHWWXEEP-SZPZYZBQSA-N 0 1 561.705 1.353 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1 ZINC000514295893 1066233892 /nfs/dbraw/zinc/23/38/92/1066233892.db2.gz GHBRTNPHWWXEEP-VXKWHMMOSA-N 0 1 561.705 1.353 20 0 KDADMN CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000514295914 1066233852 /nfs/dbraw/zinc/23/38/52/1066233852.db2.gz GMOKLNHECYHBRH-UHFFFAOYSA-N 0 1 518.013 1.920 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N2CCN(C(=O)c3ccco3)CC2)c(C(=O)OC)c1C ZINC000514296314 1066240972 /nfs/dbraw/zinc/24/09/72/1066240972.db2.gz JQFHIXWQGFDGOV-HNNXBMFYSA-N 0 1 587.698 1.607 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N2CCN(C(=O)c3ccco3)CC2)c(C(=O)OC)c1C ZINC000514296322 1066240932 /nfs/dbraw/zinc/24/09/32/1066240932.db2.gz JQFHIXWQGFDGOV-OAHLLOKOSA-N 0 1 587.698 1.607 20 0 KDADMN CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(CC)CC1 ZINC000514296523 1066239012 /nfs/dbraw/zinc/23/90/12/1066239012.db2.gz MUBMPUDANBJDMV-UHFFFAOYSA-N 0 1 503.625 1.895 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000514296546 1066239534 /nfs/dbraw/zinc/23/95/34/1066239534.db2.gz NCDQPSUWORUEGX-DEOSSOPVSA-N 0 1 516.620 1.628 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000514296547 1066239678 /nfs/dbraw/zinc/23/96/78/1066239678.db2.gz NCDQPSUWORUEGX-XMMPIXPASA-N 0 1 516.620 1.628 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCN(C(C)=O)CC2)CC1 ZINC000514296561 1066239722 /nfs/dbraw/zinc/23/97/22/1066239722.db2.gz NJJPFFJQJIPNOO-UHFFFAOYSA-N 0 1 507.657 1.046 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)COC)cc2)cc1 ZINC000514296800 1066238376 /nfs/dbraw/zinc/23/83/76/1066238376.db2.gz KTELELFOBJVMRT-INIZCTEOSA-N 0 1 519.667 1.831 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N[C@H](C)COC)cc2)cc1 ZINC000514296807 1066237563 /nfs/dbraw/zinc/23/75/63/1066237563.db2.gz KTELELFOBJVMRT-MRXNPFEDSA-N 0 1 519.667 1.831 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)CC1 ZINC000514297028 1066236140 /nfs/dbraw/zinc/23/61/40/1066236140.db2.gz RASOEFNVNIOVRV-UHFFFAOYSA-N 0 1 566.684 1.758 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)CC1 ZINC000514297705 1066243626 /nfs/dbraw/zinc/24/36/26/1066243626.db2.gz WQCQRRBTLOCNGW-HSZRJFAPSA-N 0 1 555.701 1.837 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1 ZINC000514297708 1066243675 /nfs/dbraw/zinc/24/36/75/1066243675.db2.gz WQCQRRBTLOCNGW-QHCPKHFHSA-N 0 1 555.701 1.837 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000514298202 1066241890 /nfs/dbraw/zinc/24/18/90/1066241890.db2.gz WUCCWSNZMQCITA-UHFFFAOYSA-N 0 1 517.651 1.539 20 0 KDADMN O=S(=O)(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514298208 1066241917 /nfs/dbraw/zinc/24/19/17/1066241917.db2.gz WUTANSIYBZYGGH-UHFFFAOYSA-N 0 1 502.014 1.998 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)c1 ZINC000514300203 1066247315 /nfs/dbraw/zinc/24/73/15/1066247315.db2.gz LQIDGQCTSAOQHY-UHFFFAOYSA-N 0 1 536.699 1.908 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(CNC(C)=O)cc2)CC1 ZINC000514300549 1066247917 /nfs/dbraw/zinc/24/79/17/1066247917.db2.gz NWYLLVHIXXSBAA-UHFFFAOYSA-N 0 1 529.663 1.738 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 ZINC000514300641 1066224217 /nfs/dbraw/zinc/22/42/17/1066224217.db2.gz ZVERACNLAAXSIR-UHFFFAOYSA-N 0 1 534.683 1.662 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)c(C(=O)OC)c1C ZINC000514301239 1066250937 /nfs/dbraw/zinc/25/09/37/1066250937.db2.gz YNYYKARZGIJJAL-AWEZNQCLSA-N 0 1 593.727 1.624 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)c(C(=O)OC)c1C ZINC000514301240 1066250967 /nfs/dbraw/zinc/25/09/67/1066250967.db2.gz YNYYKARZGIJJAL-CQSZACIVSA-N 0 1 593.727 1.624 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCCNC(=O)c2ccco2)CC1 ZINC000514301272 1066250993 /nfs/dbraw/zinc/25/09/93/1066250993.db2.gz ZCLUEUHEMFQXCT-UHFFFAOYSA-N 0 1 533.651 1.591 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)CC2)c(C(=O)OC)c1C ZINC000514301874 1066261543 /nfs/dbraw/zinc/26/15/43/1066261543.db2.gz FRPKUGXXKOIZAJ-UHFFFAOYSA-N 0 1 579.701 1.816 20 0 KDADMN COC[C@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000514302700 1066256574 /nfs/dbraw/zinc/25/65/74/1066256574.db2.gz QMDGMPQQDNUJFA-KRWDZBQOSA-N 0 1 531.678 1.975 20 0 KDADMN COC[C@@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000514302701 1066256730 /nfs/dbraw/zinc/25/67/30/1066256730.db2.gz QMDGMPQQDNUJFA-QGZVFWFLSA-N 0 1 531.678 1.975 20 0 KDADMN CN1CCN(c2ccc(NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)cn2)CC1 ZINC000514303079 1066257332 /nfs/dbraw/zinc/25/73/32/1066257332.db2.gz SXHDQLJDPKFZFR-IBGZPJMESA-N 0 1 530.072 1.207 20 0 KDADMN CN1CCN(c2ccc(NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)cn2)CC1 ZINC000514303080 1066257167 /nfs/dbraw/zinc/25/71/67/1066257167.db2.gz SXHDQLJDPKFZFR-LJQANCHMSA-N 0 1 530.072 1.207 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N[C@H](Cc2ccccc2)C(=O)OC)c(C(=O)OC)c1C ZINC000514303580 1066258432 /nfs/dbraw/zinc/25/84/32/1066258432.db2.gz XDRVYZGCXNAUIM-DLBZAZTESA-N 0 1 586.710 1.930 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N[C@H](Cc2ccccc2)C(=O)OC)c(C(=O)OC)c1C ZINC000514303581 1066258598 /nfs/dbraw/zinc/25/85/98/1066258598.db2.gz XDRVYZGCXNAUIM-IAGOWNOFSA-N 0 1 586.710 1.930 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(C(=O)OC)c1C ZINC000514303582 1066258556 /nfs/dbraw/zinc/25/85/56/1066258556.db2.gz XDRVYZGCXNAUIM-IRXDYDNUSA-N 0 1 586.710 1.930 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(C(=O)OC)c1C ZINC000514303584 1066258356 /nfs/dbraw/zinc/25/83/56/1066258356.db2.gz XDRVYZGCXNAUIM-SJORKVTESA-N 0 1 586.710 1.930 20 0 KDADMN CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)nc2)c(=O)[nH]c1=O ZINC000514303738 1066257815 /nfs/dbraw/zinc/25/78/15/1066257815.db2.gz YOLGGBPAVACNAH-UHFFFAOYSA-N 0 1 528.658 1.886 20 0 KDADMN COCCCn1c(=O)[nH]nc1SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514303802 1066258328 /nfs/dbraw/zinc/25/83/28/1066258328.db2.gz ZMGFCSFKRGAYMV-UHFFFAOYSA-N 0 1 506.006 1.425 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(S(=O)(=O)NC)cc2)c1 ZINC000514304747 1066259066 /nfs/dbraw/zinc/25/90/66/1066259066.db2.gz YKIZTGHCKTXWOS-UHFFFAOYSA-N 0 1 546.693 1.263 20 0 KDADMN COCCN(C(=O)CCC(=O)NC[C@@H](c1ccco1)N1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514377542 1066272873 /nfs/dbraw/zinc/27/28/73/1066272873.db2.gz ZFIJBOXMMFLHBW-IBGZPJMESA-N 0 1 532.642 1.883 20 0 KDADMN COCCN(C(=O)CCC(=O)NC[C@H](c1ccco1)N1CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514377543 1066272724 /nfs/dbraw/zinc/27/27/24/1066272724.db2.gz ZFIJBOXMMFLHBW-LJQANCHMSA-N 0 1 532.642 1.883 20 0 KDADMN COCCN(C(=O)CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514377889 1066272280 /nfs/dbraw/zinc/27/22/80/1066272280.db2.gz NCZZBIUKYVXUQE-UHFFFAOYSA-N 0 1 543.669 1.646 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000514379960 1066278839 /nfs/dbraw/zinc/27/88/39/1066278839.db2.gz GBVBOWOLSGHNPM-UHFFFAOYSA-N 0 1 555.657 1.474 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(OC)cc2)CC1 ZINC000514380045 1066278288 /nfs/dbraw/zinc/27/82/88/1066278288.db2.gz HZQNTWOGLRIYBE-UHFFFAOYSA-N 0 1 518.636 1.876 20 0 KDADMN O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514380149 1066278053 /nfs/dbraw/zinc/27/80/53/1066278053.db2.gz GKJPNRAZBMOXOZ-UHFFFAOYSA-N 0 1 566.079 1.183 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NCCCn2ccnc2)c(C(=O)OC)c1C ZINC000514380608 1066265832 /nfs/dbraw/zinc/26/58/32/1066265832.db2.gz OBWGWFRCBXSMAS-AWEZNQCLSA-N 0 1 532.666 1.433 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NCCCn2ccnc2)c(C(=O)OC)c1C ZINC000514380609 1066265996 /nfs/dbraw/zinc/26/59/96/1066265996.db2.gz OBWGWFRCBXSMAS-CQSZACIVSA-N 0 1 532.666 1.433 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)CC1 ZINC000514380691 1066265870 /nfs/dbraw/zinc/26/58/70/1066265870.db2.gz TUXBZRMRUCJKHU-IBGZPJMESA-N 0 1 580.733 1.845 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)CC1 ZINC000514380692 1066265969 /nfs/dbraw/zinc/26/59/69/1066265969.db2.gz TUXBZRMRUCJKHU-LJQANCHMSA-N 0 1 580.733 1.845 20 0 KDADMN CC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000514381069 1066263586 /nfs/dbraw/zinc/26/35/86/1066263586.db2.gz VYZMCAZHSPSQDY-UHFFFAOYSA-N 0 1 503.624 1.195 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000514381171 1066263969 /nfs/dbraw/zinc/26/39/69/1066263969.db2.gz ZZJURIBRFYXYMF-UHFFFAOYSA-N 0 1 535.641 1.678 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)CC1 ZINC000514381684 1066316493 /nfs/dbraw/zinc/31/64/93/1066316493.db2.gz NSQROIVDWNPAMI-UHFFFAOYSA-N 0 1 577.729 1.542 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)c3ccc(C)cc3C2=O)CC1 ZINC000514381790 1066315591 /nfs/dbraw/zinc/31/55/91/1066315591.db2.gz SRVDXMUKJIEESI-UHFFFAOYSA-N 0 1 555.657 1.393 20 0 KDADMN Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000514382021 1066315132 /nfs/dbraw/zinc/31/51/32/1066315132.db2.gz YTVLONJPKAATEK-UHFFFAOYSA-N 0 1 543.690 1.857 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c1 ZINC000514382091 1066314480 /nfs/dbraw/zinc/31/44/80/1066314480.db2.gz GEWLRKXJOVHNHM-RUZDIDTESA-N 0 1 534.683 1.518 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c1 ZINC000514382092 1066314607 /nfs/dbraw/zinc/31/46/07/1066314607.db2.gz GEWLRKXJOVHNHM-VWLOTQADSA-N 0 1 534.683 1.518 20 0 KDADMN CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)Nc2ccccc2N2CCN(CC)CC2)c(=O)[nH]c1=O ZINC000514382647 1066284051 /nfs/dbraw/zinc/28/40/51/1066284051.db2.gz UHQUZBWIJDEIMS-UHFFFAOYSA-N 0 1 529.642 1.481 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000514382660 1066283391 /nfs/dbraw/zinc/28/33/91/1066283391.db2.gz URLBSBDAKXBQCQ-UHFFFAOYSA-N 0 1 509.610 1.936 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)CC1 ZINC000514383433 1066287499 /nfs/dbraw/zinc/28/74/99/1066287499.db2.gz DNGSSBKQDNOXRE-UHFFFAOYSA-N 0 1 620.526 1.847 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)CC1 ZINC000514383718 1066286308 /nfs/dbraw/zinc/28/63/08/1066286308.db2.gz JDCTWLDRRZWETG-UHFFFAOYSA-N 0 1 593.772 1.969 20 0 KDADMN CCCCNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 ZINC000514384010 1066285766 /nfs/dbraw/zinc/28/57/66/1066285766.db2.gz IZEGXLTXYMXCCW-UHFFFAOYSA-N 0 1 517.651 1.587 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCN2C(=O)COc3ccccc32)CC1 ZINC000514384194 1066285058 /nfs/dbraw/zinc/28/50/58/1066285058.db2.gz QCKVJZPPBDPXHE-UHFFFAOYSA-N 0 1 557.673 1.604 20 0 KDADMN CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000514385633 1066292928 /nfs/dbraw/zinc/29/29/28/1066292928.db2.gz ORYDXUNRTUQOPA-IBGZPJMESA-N 0 1 523.633 1.570 20 0 KDADMN CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000514385634 1066292876 /nfs/dbraw/zinc/29/28/76/1066292876.db2.gz ORYDXUNRTUQOPA-LJQANCHMSA-N 0 1 523.633 1.570 20 0 KDADMN COCCCn1c2nnc(SCC(=O)NC[C@@H]3CN(CC(C)C)CCO3)n2c2ccccc2c1=O ZINC000514386302 1066290585 /nfs/dbraw/zinc/29/05/85/1066290585.db2.gz JVUNDCFOAKXMAD-GOSISDBHSA-N 0 1 502.641 1.646 20 0 KDADMN COCCCn1c2nnc(SCC(=O)NC[C@H]3CN(CC(C)C)CCO3)n2c2ccccc2c1=O ZINC000514386303 1066290728 /nfs/dbraw/zinc/29/07/28/1066290728.db2.gz JVUNDCFOAKXMAD-SFHVURJKSA-N 0 1 502.641 1.646 20 0 KDADMN COCCCn1c(=O)[nH]nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000514386725 1066297065 /nfs/dbraw/zinc/29/70/65/1066297065.db2.gz ZTUCPUQGDKBDQR-UHFFFAOYSA-N 0 1 509.654 1.524 20 0 KDADMN CC(C)CN1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000514386914 1066295729 /nfs/dbraw/zinc/29/57/29/1066295729.db2.gz IFTXZIOKYRYJSI-IBGZPJMESA-N 0 1 506.591 1.485 20 0 KDADMN CC(C)CN1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000514386915 1066295916 /nfs/dbraw/zinc/29/59/16/1066295916.db2.gz IFTXZIOKYRYJSI-LJQANCHMSA-N 0 1 506.591 1.485 20 0 KDADMN CC(C)CN1CCO[C@@H](CNC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1 ZINC000514387160 1066294615 /nfs/dbraw/zinc/29/46/15/1066294615.db2.gz JRAABLWZJVFEIC-NRFANRHFSA-N 0 1 503.047 1.481 20 0 KDADMN CC(C)CN1CCO[C@H](CNC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1 ZINC000514387161 1066294767 /nfs/dbraw/zinc/29/47/67/1066294767.db2.gz JRAABLWZJVFEIC-OAQYLSRUSA-N 0 1 503.047 1.481 20 0 KDADMN O=C(CN1CCC(C(=O)NCc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514387779 1066300212 /nfs/dbraw/zinc/30/02/12/1066300212.db2.gz QSYFQXXFGTVMGO-UHFFFAOYSA-N 0 1 556.685 1.709 20 0 KDADMN COC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)cc1 ZINC000514388097 1066299295 /nfs/dbraw/zinc/29/92/95/1066299295.db2.gz OSXVMHSBUIFWOC-GOSISDBHSA-N 0 1 539.632 1.886 20 0 KDADMN COC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)cc1 ZINC000514388099 1066299406 /nfs/dbraw/zinc/29/94/06/1066299406.db2.gz OSXVMHSBUIFWOC-SFHVURJKSA-N 0 1 539.632 1.886 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)c1 ZINC000514388234 1066298329 /nfs/dbraw/zinc/29/83/29/1066298329.db2.gz MCAMKZXQBZEKSF-UHFFFAOYSA-N 0 1 532.666 1.002 20 0 KDADMN CCOc1ccc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)cc1S(=O)(=O)N1CCOCC1 ZINC000514388251 1066298163 /nfs/dbraw/zinc/29/81/63/1066298163.db2.gz MMSMJDNEBHIOIC-UHFFFAOYSA-N 0 1 542.588 1.480 20 0 KDADMN COCCNC(=O)CN1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)Nc3ccc(Br)cc3)c2)CC1 ZINC000514388329 1066298392 /nfs/dbraw/zinc/29/83/92/1066298392.db2.gz ONPKZVPVAKUVGB-UHFFFAOYSA-N 0 1 569.478 1.779 20 0 KDADMN CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000514388529 1066304296 /nfs/dbraw/zinc/30/42/96/1066304296.db2.gz WANSRVCDSIJXTK-UHFFFAOYSA-N 0 1 532.666 1.190 20 0 KDADMN COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)C1 ZINC000514388854 1066303680 /nfs/dbraw/zinc/30/36/80/1066303680.db2.gz TYNMLYPPJCYKAK-GOSISDBHSA-N 0 1 571.699 1.846 20 0 KDADMN COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)C1 ZINC000514388855 1066303934 /nfs/dbraw/zinc/30/39/34/1066303934.db2.gz TYNMLYPPJCYKAK-SFHVURJKSA-N 0 1 571.699 1.846 20 0 KDADMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)CCn2nnc3ccccc3c2=O)c1 ZINC000514390148 1066306782 /nfs/dbraw/zinc/30/67/82/1066306782.db2.gz ZHZZKLRXKVZVRI-UHFFFAOYSA-N 0 1 541.678 1.993 20 0 KDADMN NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(Cc4ccccc4)CC3)CC2)cc1 ZINC000514390576 1066310550 /nfs/dbraw/zinc/31/05/50/1066310550.db2.gz PHJSTPWJBYHINA-UHFFFAOYSA-N 0 1 520.677 1.469 20 0 KDADMN COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1 ZINC000514390669 1066310157 /nfs/dbraw/zinc/31/01/57/1066310157.db2.gz SNICJSJGYWKFSR-UHFFFAOYSA-N 0 1 551.021 1.293 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)Nc2ccncc2)c(C(=O)OC)c1C ZINC000514391002 1066308534 /nfs/dbraw/zinc/30/85/34/1066308534.db2.gz XOAFBRBDUOVVCR-CYBMUJFWSA-N 0 1 501.608 1.485 20 0 KDADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)Nc2ccncc2)c(C(=O)OC)c1C ZINC000514391005 1066308590 /nfs/dbraw/zinc/30/85/90/1066308590.db2.gz XOAFBRBDUOVVCR-ZDUSSCGKSA-N 0 1 501.608 1.485 20 0 KDADMN CCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000514391704 1066328793 /nfs/dbraw/zinc/32/87/93/1066328793.db2.gz PKNHMTJFCHJYST-UHFFFAOYSA-N 0 1 510.590 1.996 20 0 KDADMN CCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000514392156 1066312821 /nfs/dbraw/zinc/31/28/21/1066312821.db2.gz RNRVYJRCXXCCEW-UHFFFAOYSA-N 0 1 560.720 1.971 20 0 KDADMN CCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000514392203 1066312792 /nfs/dbraw/zinc/31/27/92/1066312792.db2.gz SIIJOWBBNKAJLU-UHFFFAOYSA-N 0 1 504.656 1.987 20 0 KDADMN CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000514392218 1066312960 /nfs/dbraw/zinc/31/29/60/1066312960.db2.gz SNDJAPCAKIKKKU-UHFFFAOYSA-N 0 1 560.720 1.971 20 0 KDADMN COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000514392433 1066332072 /nfs/dbraw/zinc/33/20/72/1066332072.db2.gz VZJGEDHQLNKQFK-NRFANRHFSA-N 0 1 519.620 1.563 20 0 KDADMN COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000514392435 1066331807 /nfs/dbraw/zinc/33/18/07/1066331807.db2.gz VZJGEDHQLNKQFK-OAQYLSRUSA-N 0 1 519.620 1.563 20 0 KDADMN COc1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000514392833 1066331427 /nfs/dbraw/zinc/33/14/27/1066331427.db2.gz DNTFPGBAVBACLQ-UHFFFAOYSA-N 0 1 581.489 1.875 20 0 KDADMN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)CC2)cc1OC ZINC000514393466 1066335042 /nfs/dbraw/zinc/33/50/42/1066335042.db2.gz BVUFLBRYPNNAAM-UHFFFAOYSA-N 0 1 503.625 1.890 20 0 KDADMN COC(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)c1 ZINC000514393941 1066334044 /nfs/dbraw/zinc/33/40/44/1066334044.db2.gz CBLZJYLFOSCVJF-GOSISDBHSA-N 0 1 539.632 1.886 20 0 KDADMN COC(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)c1 ZINC000514393942 1066334187 /nfs/dbraw/zinc/33/41/87/1066334187.db2.gz CBLZJYLFOSCVJF-SFHVURJKSA-N 0 1 539.632 1.886 20 0 KDADMN COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(S(=O)(=O)NC4CC4)c3)cc2)C1 ZINC000514394748 1066337382 /nfs/dbraw/zinc/33/73/82/1066337382.db2.gz RMELPYVKAKFSTM-INIZCTEOSA-N 0 1 557.672 1.502 20 0 KDADMN COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(S(=O)(=O)NC4CC4)c3)cc2)C1 ZINC000514394749 1066337655 /nfs/dbraw/zinc/33/76/55/1066337655.db2.gz RMELPYVKAKFSTM-MRXNPFEDSA-N 0 1 557.672 1.502 20 0 KDADMN COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)c1 ZINC000514400862 1066319399 /nfs/dbraw/zinc/31/93/99/1066319399.db2.gz CRSSDNTZRFGTFS-UHFFFAOYSA-N 0 1 524.684 1.161 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2c(C)oc3ncn(C)c(=O)c32)CC1 ZINC000514400910 1066319157 /nfs/dbraw/zinc/31/91/57/1066319157.db2.gz DTQIBLYGNIPETE-UHFFFAOYSA-N 0 1 544.634 1.250 20 0 KDADMN C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514400930 1066318963 /nfs/dbraw/zinc/31/89/63/1066318963.db2.gz FLYAORIIZJQAMR-FQEVSTJZSA-N 0 1 540.646 1.955 20 0 KDADMN C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514400931 1066319630 /nfs/dbraw/zinc/31/96/30/1066319630.db2.gz FLYAORIIZJQAMR-HXUWFJFHSA-N 0 1 540.646 1.955 20 0 KDADMN O=C(CN1CCC(C(=O)N2CCCCC2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514401175 1066318118 /nfs/dbraw/zinc/31/81/18/1066318118.db2.gz OISMITXHJBEKQD-UHFFFAOYSA-N 0 1 534.679 1.405 20 0 KDADMN CC(C)CN1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1 ZINC000514401510 1066321898 /nfs/dbraw/zinc/32/18/98/1066321898.db2.gz XKGZGWSTMSIPKU-INIZCTEOSA-N 0 1 523.519 1.290 20 0 KDADMN CC(C)CN1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C1 ZINC000514401511 1066322277 /nfs/dbraw/zinc/32/22/77/1066322277.db2.gz XKGZGWSTMSIPKU-MRXNPFEDSA-N 0 1 523.519 1.290 20 0 KDADMN COC[C@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1 ZINC000514402205 1066320739 /nfs/dbraw/zinc/32/07/39/1066320739.db2.gz LOJMMLLOLKAQQF-AWEZNQCLSA-N 0 1 503.624 1.241 20 0 KDADMN COC[C@@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1 ZINC000514402206 1066320650 /nfs/dbraw/zinc/32/06/50/1066320650.db2.gz LOJMMLLOLKAQQF-CQSZACIVSA-N 0 1 503.624 1.241 20 0 KDADMN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(N4CCN(C)CC4)nc3)CC2)cc1 ZINC000514402866 1066324538 /nfs/dbraw/zinc/32/45/38/1066324538.db2.gz GIHIHROIXCMKLL-UHFFFAOYSA-N 0 1 514.652 1.394 20 0 KDADMN COC(=O)CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000514403161 1066323129 /nfs/dbraw/zinc/32/31/29/1066323129.db2.gz WFGMNCNDILEXOR-UHFFFAOYSA-N 0 1 531.634 1.113 20 0 KDADMN COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)N2CCCCC2)cc1 ZINC000514403761 1066328014 /nfs/dbraw/zinc/32/80/14/1066328014.db2.gz PLEBOXZQLVYCNB-HSZRJFAPSA-N 0 1 500.621 1.773 20 0 KDADMN COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)N2CCCCC2)cc1 ZINC000514403764 1066327712 /nfs/dbraw/zinc/32/77/12/1066327712.db2.gz PLEBOXZQLVYCNB-QHCPKHFHSA-N 0 1 500.621 1.773 20 0 KDADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(S(C)(=O)=O)cc2)CC1 ZINC000514404600 1066341500 /nfs/dbraw/zinc/34/15/00/1066341500.db2.gz JQPFWYHPQMGEIC-UHFFFAOYSA-N 0 1 536.676 1.505 20 0 KDADMN O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc32)CC1)NCC1(N2CCOCC2)CCCCC1 ZINC000514404761 1066341014 /nfs/dbraw/zinc/34/10/14/1066341014.db2.gz LRVKHPPCZUMODX-UHFFFAOYSA-N 0 1 522.697 1.149 20 0 KDADMN CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(F)c1 ZINC000514405506 1066342514 /nfs/dbraw/zinc/34/25/14/1066342514.db2.gz WZBGBPCHOGMNEV-NRFANRHFSA-N 0 1 512.629 1.293 20 0 KDADMN CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(F)c1 ZINC000514405508 1066342421 /nfs/dbraw/zinc/34/24/21/1066342421.db2.gz WZBGBPCHOGMNEV-OAQYLSRUSA-N 0 1 512.629 1.293 20 0 KDADMN COCCCn1c(=O)[nH]nc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C ZINC000514405572 1066342228 /nfs/dbraw/zinc/34/22/28/1066342228.db2.gz XUVKYNYKOBXAGQ-UHFFFAOYSA-N 0 1 529.641 1.559 20 0 KDADMN CCN1CCN(c2ccc(Cl)cc2NC(=O)C(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)CC1 ZINC000516014351 1066203669 /nfs/dbraw/zinc/20/36/69/1066203669.db2.gz SMVJTIQCLTVPHH-UHFFFAOYSA-N 0 1 500.003 1.263 20 0 KDADMN O=C(NCCCCN1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 ZINC000517939638 1066342684 /nfs/dbraw/zinc/34/26/84/1066342684.db2.gz KDLWCMHXDXDVOA-UHFFFAOYSA-N 0 1 500.003 1.679 20 0 KDADMN O=C(NCCCCN1CCN(c2ncccn2)CC1)C(=O)Nc1cc(N2CCCC2=O)ccc1Cl ZINC000591753498 1066349382 /nfs/dbraw/zinc/34/93/82/1066349382.db2.gz YEUYSQLIJZBTDN-UHFFFAOYSA-N 0 1 500.003 1.914 20 0 KDADMN O=C(NCCCCN1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 ZINC000729789099 1066347624 /nfs/dbraw/zinc/34/76/24/1066347624.db2.gz INFUTTZEZNCMOP-UHFFFAOYSA-N 0 1 500.003 1.914 20 0 KDADMN CCN1CCN(c2ccc(CNC(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)cn2)CC1 ZINC000915763831 1066351384 /nfs/dbraw/zinc/35/13/84/1066351384.db2.gz JOCKSBLHLNNLPY-UHFFFAOYSA-N 0 1 500.003 1.068 20 0 KDADMN N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)N1CCCn2nnc(COCC(=O)N3CCCC3)c2C1 ZINC001158630221 1066417966 /nfs/dbraw/zinc/41/79/66/1066417966.db2.gz NNNQKCSCMJMOEG-IBGZPJMESA-N 0 1 500.003 1.854 20 0 KDADMN