smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000002801178 552194646 /nfs/dbraw/zinc/19/46/46/552194646.db2.gz OMYUGTVHKVJDCI-SDXDJHTJSA-N 1 0 520.581 3.641 50 10 KHCARO CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000004761868 552478349 /nfs/dbraw/zinc/47/83/49/552478349.db2.gz LQWXIQDIMFHSEZ-HHHXNRCGSA-N 1 0 567.756 3.843 50 10 KHCARO CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000004761872 552478259 /nfs/dbraw/zinc/47/82/59/552478259.db2.gz LQWXIQDIMFHSEZ-MHZLTWQESA-N 1 0 567.756 3.843 50 10 KHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)CC2)cc1 ZINC000008591556 553082774 /nfs/dbraw/zinc/08/27/74/553082774.db2.gz MFWXWMCRRANTNW-UHFFFAOYSA-N 1 0 502.594 3.753 50 10 KHCARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)CC1 ZINC000008817029 553152363 /nfs/dbraw/zinc/15/23/63/553152363.db2.gz PQZFVSCONSOABX-PYCFMQQDSA-N 1 0 519.696 3.589 50 10 KHCARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1 ZINC000008834788 553161029 /nfs/dbraw/zinc/16/10/29/553161029.db2.gz JWYYUVPXZQUKLL-PGMHBOJBSA-N 1 0 505.669 3.546 50 10 KHCARO CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)CC1 ZINC000008858045 553168542 /nfs/dbraw/zinc/16/85/42/553168542.db2.gz JATWULGNVLFCMJ-PGMHBOJBSA-N 1 0 505.669 3.546 50 10 KHCARO CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)CC1 ZINC000008858047 553168474 /nfs/dbraw/zinc/16/84/74/553168474.db2.gz KQNLSXXVJAWOKL-HGBKYHTQSA-N 1 0 505.669 3.799 50 10 KHCARO CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)CC1 ZINC000008858048 553168521 /nfs/dbraw/zinc/16/85/21/553168521.db2.gz KQNLSXXVJAWOKL-QUWSGOTNSA-N 1 0 505.669 3.799 50 10 KHCARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000008858063 553168827 /nfs/dbraw/zinc/16/88/27/553168827.db2.gz RDAHQDRPMFFCBY-QNGOZBTKSA-N 1 0 523.659 3.685 50 10 KHCARO CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)CC1 ZINC000008858070 553168817 /nfs/dbraw/zinc/16/88/17/553168817.db2.gz UQHOKAOCDZWYFS-XLNRJJMWSA-N 1 0 519.696 3.589 50 10 KHCARO CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000008858071 553168905 /nfs/dbraw/zinc/16/89/05/553168905.db2.gz ZXROVDVLIAQTNI-STZFKDTASA-N 1 0 523.659 3.685 50 10 KHCARO CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1 ZINC000008858072 553168876 /nfs/dbraw/zinc/16/88/76/553168876.db2.gz FSZUTJGPBQXVLU-QNGOZBTKSA-N 1 0 505.669 3.546 50 10 KHCARO CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)CC1 ZINC000008858076 553168894 /nfs/dbraw/zinc/16/88/94/553168894.db2.gz ABUOKFAWPCTNEH-JCMHNJIXSA-N 1 0 519.696 3.855 50 10 KHCARO COc1ccc(N2CCN(c3cc(NCCC[NH+](C)C)c4c(c3N)C(=O)c3ccccc3C4=O)CC2)cc1 ZINC000009130692 553213463 /nfs/dbraw/zinc/21/34/63/553213463.db2.gz YLHYRWQITOLICY-UHFFFAOYSA-N 1 0 513.642 3.743 50 10 KHCARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)CC1 ZINC000009358771 553247707 /nfs/dbraw/zinc/24/77/07/553247707.db2.gz UDCVKOPLDSEUOA-JWGURIENSA-N 1 0 519.696 3.855 50 10 KHCARO CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)CC1 ZINC000009361178 553248620 /nfs/dbraw/zinc/24/86/20/553248620.db2.gz WBJCBWOVXHOKIJ-QOCHGBHMSA-N 1 0 519.696 3.670 50 10 KHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3nnc(Cc4ccc(Cl)cc4Cl)o3)CC2)cc1 ZINC000009561225 553281043 /nfs/dbraw/zinc/28/10/43/553281043.db2.gz WFGYBUKHBFFAMQ-UHFFFAOYSA-N 1 0 504.418 3.918 50 10 KHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cn(CC(C)C)c(=O)c4cc(OC)c(OC)cc34)CC2)cc1 ZINC000009778629 553307164 /nfs/dbraw/zinc/30/71/64/553307164.db2.gz QNICDWWVRCGXNY-UHFFFAOYSA-N 1 0 536.673 3.625 50 10 KHCARO CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000012614912 553402551 /nfs/dbraw/zinc/40/25/51/553402551.db2.gz HZMOOUCHJNGWFI-LTGZKZEYSA-N 1 0 505.669 3.546 50 10 KHCARO CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)C[NH2+]CCc2ccc(O)c(O)c2)ccc1Cl ZINC000012624756 553404877 /nfs/dbraw/zinc/40/48/77/553404877.db2.gz USAFHRUKKGSXBV-UHFFFAOYSA-N 1 0 504.008 3.737 50 10 KHCARO Cc1cc(C[NH2+]C2CCN(Cc3ccccc3)CC2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000013138415 553453808 /nfs/dbraw/zinc/45/38/08/553453808.db2.gz QVKKKURQHVHTQY-UHFFFAOYSA-N 1 0 522.715 3.869 50 10 KHCARO CCOc1cccc(C[N@@H+]2CC[C@@H](N3CCN(c4ccccc4OC)CC3)[C@@H](CCC(=O)OC)C2)c1O ZINC000014993943 553524416 /nfs/dbraw/zinc/52/44/16/553524416.db2.gz UATNLWVFQWOLNF-LADGPHEKSA-N 1 0 511.663 3.765 50 10 KHCARO COCCN1C(=O)/C(=C/c2c(NC3CC(C)(C)[NH2+]C(C)(C)C3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016700906 553574757 /nfs/dbraw/zinc/57/47/57/553574757.db2.gz KZSVXGLEAIGCAF-WQRHYEAKSA-N 1 0 515.705 3.572 50 10 KHCARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000019707473 553615411 /nfs/dbraw/zinc/61/54/11/553615411.db2.gz KYTOKIZJVQHXIY-JWGURIENSA-N 1 0 519.696 3.935 50 10 KHCARO CC(C)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000019707559 553615277 /nfs/dbraw/zinc/61/52/77/553615277.db2.gz NIKDINOUBHIVDH-JWGURIENSA-N 1 0 519.696 3.874 50 10 KHCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000019995820 553652890 /nfs/dbraw/zinc/65/28/90/553652890.db2.gz JLTADXPIGIGQJP-JCMHNJIXSA-N 1 0 519.696 3.935 50 10 KHCARO CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000019996376 553652954 /nfs/dbraw/zinc/65/29/54/553652954.db2.gz ZZZRRSLLBHPBBF-JWGURIENSA-N 1 0 519.696 3.936 50 10 KHCARO CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000020025396 553663427 /nfs/dbraw/zinc/66/34/27/553663427.db2.gz UNUNXIVIVDXOCS-QNGOZBTKSA-N 1 0 505.669 3.546 50 10 KHCARO CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000020102642 553687640 /nfs/dbraw/zinc/68/76/40/553687640.db2.gz MZDOOTGTGPCRNU-XLNRJJMWSA-N 1 0 519.696 3.936 50 10 KHCARO CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000020129870 553590958 /nfs/dbraw/zinc/59/09/58/553590958.db2.gz XOOFMOSSQNDFOK-FXBPSFAMSA-N 1 0 505.669 3.628 50 10 KHCARO CN1CCCc2cc(CNC(=O)c3ccc(CN4CC[NH+](C56CC7CC(CC(C7)C5)C6)CC4)[nH]c3=O)ccc21 ZINC000020777990 553698068 /nfs/dbraw/zinc/69/80/68/553698068.db2.gz QXMPMIMJTVIESH-UHFFFAOYSA-N 1 0 529.729 3.774 50 10 KHCARO CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000020841753 553699080 /nfs/dbraw/zinc/69/90/80/553699080.db2.gz JPCIAZOJXHMLSI-PGMHBOJBSA-N 1 0 505.669 3.626 50 10 KHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(CN4CCCn5nc(C)cc54)cc3)CC2)cc1 ZINC000020995953 553705372 /nfs/dbraw/zinc/70/53/72/553705372.db2.gz PHPCIZIWZHBQHM-UHFFFAOYSA-N 1 0 502.663 3.553 50 10 KHCARO CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000021540240 553712232 /nfs/dbraw/zinc/71/22/32/553712232.db2.gz HZMOOUCHJNGWFI-PGMHBOJBSA-N 1 0 505.669 3.546 50 10 KHCARO CC(C)N1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000024081360 1066205904 /nfs/dbraw/zinc/20/59/04/1066205904.db2.gz JPCIAZOJXHMLSI-LTGZKZEYSA-N 1 0 505.669 3.626 50 10 KHCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3cccc(OC)c3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000032560952 1066506108 /nfs/dbraw/zinc/50/61/08/1066506108.db2.gz OKMDWVGAIXDUFV-WNJJXGMVSA-N 1 0 501.675 3.986 50 10 KHCARO Cc1ccccc1C[N@@H+]1CCCN(C(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1 ZINC000032914580 553876172 /nfs/dbraw/zinc/87/61/72/553876172.db2.gz BBDJIINIESGOAM-UHFFFAOYSA-N 1 0 524.599 3.758 50 10 KHCARO CCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000033334583 553921521 /nfs/dbraw/zinc/92/15/21/553921521.db2.gz UNUNXIVIVDXOCS-RCCKNPSSSA-N 1 0 505.669 3.546 50 10 KHCARO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000033341285 553921891 /nfs/dbraw/zinc/92/18/91/553921891.db2.gz KYTOKIZJVQHXIY-CJLVFECKSA-N 1 0 519.696 3.935 50 10 KHCARO CCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000033402186 553958945 /nfs/dbraw/zinc/95/89/45/553958945.db2.gz MZDOOTGTGPCRNU-OQKWZONESA-N 1 0 519.696 3.936 50 10 KHCARO CCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000033402302 553958892 /nfs/dbraw/zinc/95/88/92/553958892.db2.gz ZZZRRSLLBHPBBF-CJLVFECKSA-N 1 0 519.696 3.936 50 10 KHCARO CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)NCC[NH+](C)C)o2)n1 ZINC000036028532 554141930 /nfs/dbraw/zinc/14/19/30/554141930.db2.gz MRURWEADIGFMRM-UHFFFAOYSA-N 1 0 524.691 3.551 50 10 KHCARO COc1ccc(N2CCN(c3cc(C)nc(SCc4cccc(C(=O)NCC[NH+](C)C)c4)n3)CC2)cc1 ZINC000036053865 554158664 /nfs/dbraw/zinc/15/86/64/554158664.db2.gz XDMBTJGTABADQI-UHFFFAOYSA-N 1 0 520.703 3.704 50 10 KHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)o3)CC2)cc1 ZINC000038150045 554271143 /nfs/dbraw/zinc/27/11/43/554271143.db2.gz MLWBCURTGMMMOS-UHFFFAOYSA-N 1 0 532.062 3.858 50 10 KHCARO CC(C)CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000039729108 554280016 /nfs/dbraw/zinc/28/00/16/554280016.db2.gz NIKDINOUBHIVDH-CJLVFECKSA-N 1 0 519.696 3.874 50 10 KHCARO CCc1cc(-c2nn(CN3CCOCC3)c(C)c2-c2nc3ccccc3n2C)c(O)c(C[NH+]2CCOCC2)c1O ZINC000044459964 554302060 /nfs/dbraw/zinc/30/20/60/554302060.db2.gz OXGGTOKOWJHDJN-UHFFFAOYSA-N 1 0 546.672 3.508 50 10 KHCARO C[C@@H](C[NH2+]Cc1cc(I)cc(I)c1[O-])C[NH+]1CCCCC1 ZINC000048277668 554321501 /nfs/dbraw/zinc/32/15/01/554321501.db2.gz OSZGTJWGSVUBPT-LBPRGKRZSA-N 1 0 514.189 3.813 50 10 KHCARO C[C@H](C[NH2+]Cc1cc(I)cc(I)c1[O-])C[NH+]1CCCCC1 ZINC000048277671 554321439 /nfs/dbraw/zinc/32/14/39/554321439.db2.gz OSZGTJWGSVUBPT-GFCCVEGCSA-N 1 0 514.189 3.813 50 10 KHCARO [O-]c1c(I)cc(I)cc1C[NH2+]CCC[NH+]1CCCCC1 ZINC000048277674 554321356 /nfs/dbraw/zinc/32/13/56/554321356.db2.gz VBDXQNORQSTNKZ-UHFFFAOYSA-N 1 0 500.162 3.567 50 10 KHCARO CCOc1cccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccc(OC)cc3)C4=O)CC2)c1O ZINC000055090428 554349883 /nfs/dbraw/zinc/34/98/83/554349883.db2.gz RKRWNAMWEZFZMR-UHFFFAOYSA-N 1 0 501.583 3.918 50 10 KHCARO Cc1cc(CN2CCN(c3c4[nH]c(-c5ccc(N6CC[NH+](C)CC6)cc5)nc4ncc3Br)CC2)no1 ZINC000058661275 554365292 /nfs/dbraw/zinc/36/52/92/554365292.db2.gz GFLQCBTXTRCREJ-UHFFFAOYSA-N 1 0 551.493 3.758 50 10 in-vitro KHCARO CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12 ZINC000087515675 553693152 /nfs/dbraw/zinc/69/31/52/553693152.db2.gz XENOFQSJLSZEPN-KKEQDWCWSA-O 1 0 702.002 3.567 50 10 in-vitro KHCARO CN(C)c1ccc2c(c1)C(C)(C)c1cc3c(cc1=C2)CCC[N+]=3CCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12 ZINC000087515682 553693270 /nfs/dbraw/zinc/69/32/70/553693270.db2.gz XENOFQSJLSZEPN-LQKHFFDKSA-O 1 0 702.002 3.567 50 10 in-vitro KHCARO CCOCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000096022188 553719959 /nfs/dbraw/zinc/71/99/59/553719959.db2.gz ZQKKHJUJHVMAFY-HKOYGPOVSA-N 1 0 563.749 3.953 50 10 KHCARO CCOCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000096022189 553719886 /nfs/dbraw/zinc/71/98/86/553719886.db2.gz ZQKKHJUJHVMAFY-MOHJPFBDSA-N 1 0 563.749 3.953 50 10 KHCARO CCCCN1C(=O)C(=c2sc(=CC=C3Sc4c(n(C)c[n+]4-c4ccccc4)N3CC)c(=O)n2CC)SC1=S ZINC000097944388 553769258 /nfs/dbraw/zinc/76/92/58/553769258.db2.gz BEDMGRFGPOENAG-RPYVOCANSA-N 1 0 584.838 3.568 50 10 KHCARO COCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000097947084 553783605 /nfs/dbraw/zinc/78/36/05/553783605.db2.gz QCDVZYZPAOAAKX-PTGBLXJZSA-N 1 0 549.722 3.563 50 10 KHCARO COCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100642351 554436638 /nfs/dbraw/zinc/43/66/38/554436638.db2.gz QCDVZYZPAOAAKX-NKFKGCMQSA-N 1 0 549.722 3.563 50 10 KHCARO COCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100755814 554467002 /nfs/dbraw/zinc/46/70/02/554467002.db2.gz OTVHCOQIQJOZIG-QJOMJCCJSA-N 1 0 549.722 3.563 50 10 KHCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000100762049 554467699 /nfs/dbraw/zinc/46/76/99/554467699.db2.gz KBSGVGTYVCVDAO-ZKFYFQMZSA-N 1 0 561.733 3.705 50 10 KHCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000100762055 554467726 /nfs/dbraw/zinc/46/77/26/554467726.db2.gz KBSGVGTYVCVDAO-RRDPUDRWSA-N 1 0 561.733 3.705 50 10 KHCARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100769929 554471078 /nfs/dbraw/zinc/47/10/78/554471078.db2.gz UKCSRDWPZBSJEN-QYJRXKHCSA-N 1 0 561.733 3.705 50 10 KHCARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100769933 554471120 /nfs/dbraw/zinc/47/11/20/554471120.db2.gz UKCSRDWPZBSJEN-YMLINEMLSA-N 1 0 561.733 3.705 50 10 KHCARO CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)CC1 ZINC000100850288 554492537 /nfs/dbraw/zinc/49/25/37/554492537.db2.gz ZAVZKCZOPCYYJA-JCMHNJIXSA-N 1 0 535.695 3.555 50 10 KHCARO CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)CC1 ZINC000100861782 554495821 /nfs/dbraw/zinc/49/58/21/554495821.db2.gz WEYYHXBKMZKJJU-HKWRFOASSA-N 1 0 526.087 3.891 50 10 KHCARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)CC1 ZINC000100861887 554495816 /nfs/dbraw/zinc/49/58/16/554495816.db2.gz XFZYNHWQUNCUMH-JWGURIENSA-N 1 0 535.695 3.555 50 10 KHCARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)CC1 ZINC000100863344 554496219 /nfs/dbraw/zinc/49/62/19/554496219.db2.gz WXZBLXANSJSTAK-NKFKGCMQSA-N 1 0 549.722 3.597 50 10 KHCARO COCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100884309 554508040 /nfs/dbraw/zinc/50/80/40/554508040.db2.gz OTVHCOQIQJOZIG-HAVVHWLPSA-N 1 0 549.722 3.563 50 10 KHCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000100884341 554508155 /nfs/dbraw/zinc/50/81/55/554508155.db2.gz KBSGVGTYVCVDAO-OLCUMFGGSA-N 1 0 561.733 3.705 50 10 KHCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000100884344 554508164 /nfs/dbraw/zinc/50/81/64/554508164.db2.gz KBSGVGTYVCVDAO-ZHNJOBQTSA-N 1 0 561.733 3.705 50 10 KHCARO CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)CC1 ZINC000100909446 554516741 /nfs/dbraw/zinc/51/67/41/554516741.db2.gz XFXGPLIBOQAXDB-NKFKGCMQSA-N 1 0 533.723 3.979 50 10 KHCARO CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)CC1 ZINC000100912740 554518331 /nfs/dbraw/zinc/51/83/31/554518331.db2.gz TWWZNJLEKBAXKC-NMWGTECJSA-N 1 0 533.723 3.979 50 10 KHCARO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000101123914 554644444 /nfs/dbraw/zinc/64/44/44/554644444.db2.gz UKCSRDWPZBSJEN-ZRZWOPFXSA-N 1 0 561.733 3.705 50 10 KHCARO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000101123916 554644399 /nfs/dbraw/zinc/64/43/99/554644399.db2.gz UKCSRDWPZBSJEN-PCCDRTMGSA-N 1 0 561.733 3.705 50 10 KHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cccc(Nc4nc5ccccc5n5cnnc45)c3)CC2)cc1 ZINC000101361642 554743241 /nfs/dbraw/zinc/74/32/41/554743241.db2.gz ANAJEDJROQAVRY-UHFFFAOYSA-N 1 0 536.640 3.972 50 10 KHCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(Nc4nc5ccccc5n5cnnc45)cc3)CC2)cc1 ZINC000101361673 554743236 /nfs/dbraw/zinc/74/32/36/554743236.db2.gz SPNBBEDEOYMZFL-UHFFFAOYSA-N 1 0 536.640 3.972 50 10 KHCARO COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000101429206 554769645 /nfs/dbraw/zinc/76/96/45/554769645.db2.gz LPFCQAHZGVXFJY-KMRXNPHXSA-N 1 0 545.709 3.965 50 10 KHCARO COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000101429210 554769663 /nfs/dbraw/zinc/76/96/63/554769663.db2.gz LPFCQAHZGVXFJY-PIKZIKFNSA-N 1 0 545.709 3.965 50 10 KHCARO COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000101429212 554769676 /nfs/dbraw/zinc/76/96/76/554769676.db2.gz LPFCQAHZGVXFJY-RBTNQOKQSA-N 1 0 545.709 3.965 50 10 KHCARO COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000101429216 554769603 /nfs/dbraw/zinc/76/96/03/554769603.db2.gz LPFCQAHZGVXFJY-LYZGTLIUSA-N 1 0 545.709 3.965 50 10 KHCARO COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000101446929 554773969 /nfs/dbraw/zinc/77/39/69/554773969.db2.gz YVZIMSNIGZLLKR-OFEZKSIWSA-N 1 0 530.675 3.790 50 10 KHCARO COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O ZINC000101446933 554773975 /nfs/dbraw/zinc/77/39/75/554773975.db2.gz YVZIMSNIGZLLKR-ZGOJTZKKSA-N 1 0 530.675 3.790 50 10 KHCARO COc1ccc(N2CC[NH+](CCCNC(=O)CN3C(=O)/C(=C\c4ccc(F)cc4)Oc4ccccc43)CC2)cc1 ZINC000101632850 554811986 /nfs/dbraw/zinc/81/19/86/554811986.db2.gz UAJYKDCEOLQXOE-XHLNEMQHSA-N 1 0 544.627 3.929 50 10 KHCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccc(C(=O)OC)cc3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000102707987 1066209610 /nfs/dbraw/zinc/20/96/10/1066209610.db2.gz NIQCSYHJXPCEPI-YTMVLYRLSA-N 1 0 529.685 3.764 50 10 KHCARO COc1ccc(N2CC[NH+](CCCNC(=O)Cc3ccc(-n4c(=O)c5ccccc5[nH]c4=S)cc3)CC2)cc1 ZINC000102756762 555049773 /nfs/dbraw/zinc/04/97/73/555049773.db2.gz NHDWHHKMMVTAPX-UHFFFAOYSA-N 1 0 543.693 3.928 50 10 KHCARO CCOc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000102813912 555075727 /nfs/dbraw/zinc/07/57/27/555075727.db2.gz KYHUTAUWXBXOGM-GCCWUPBUSA-N 1 0 534.663 3.774 50 10 KHCARO CC(C)[N@H+](C)C1CCN(Cc2cc(I)cc(I)c2[O-])CC1 ZINC000252569026 572263563 /nfs/dbraw/zinc/26/35/63/572263563.db2.gz VUPALXOCZDTMSH-UHFFFAOYSA-N 1 0 514.189 3.906 50 10 KHCARO CCCCN1C(=O)C(=c2sc(=CC=C3Sc4c(n(C)c[n+]4-c4ccccc4)N3CC)c(=O)n2CC)SC1=S ZINC000252592250 572266820 /nfs/dbraw/zinc/26/68/20/572266820.db2.gz BEDMGRFGPOENAG-KNVLNXNMSA-N 1 0 584.838 3.568 50 10 KHCARO CCCCN1C(=O)C(=c2sc(=CC=C3Sc4c(n(C)c[n+]4-c4ccccc4)N3CC)c(=O)n2CC)SC1=S ZINC000252592251 572266781 /nfs/dbraw/zinc/26/67/81/572266781.db2.gz BEDMGRFGPOENAG-PAKLAELNSA-N 1 0 584.838 3.568 50 10 KHCARO O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)NCc1ccc(N2CCOCC2)cc1 ZINC000257179014 1066294644 /nfs/dbraw/zinc/29/46/44/1066294644.db2.gz CGXGSPCPAFKJPG-RJPUKIMISA-N 1 0 545.728 3.720 50 10 KHCARO COc1ccc(N2CCN(C(=O)CCC[C@@H]3[C@H]4CCC[N@@H+]5CCC[C@@H](CN3C(=O)c3cccnc3)[C@@H]45)CC2)cc1 ZINC000257181043 1066497269 /nfs/dbraw/zinc/49/72/69/1066497269.db2.gz FCOAPGROQWMXFX-YKHAVDHNSA-N 1 0 545.728 3.924 50 10 KHCARO COCCC[N@@H+](Cc1c([O-])ccc2c(C)c(CC(=O)OC)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730190 1066203321 /nfs/dbraw/zinc/20/33/21/1066203321.db2.gz YZVKKUBJPHTXEN-GBXCKJPGSA-N 1 0 500.636 3.626 50 10 KHCARO COc1cc([C@H](CC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c2oc(C)cc(=O)c2O)ccc1O ZINC000604405445 1066508220 /nfs/dbraw/zinc/50/82/20/1066508220.db2.gz SXZZXCRSTVDRPZ-BJKOFHAPSA-N 1 0 535.641 3.909 50 10 KHCARO COc1cc([C@@H](CC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c2oc(C)cc(=O)c2O)ccc1O ZINC000604405447 1066508274 /nfs/dbraw/zinc/50/82/74/1066508274.db2.gz SXZZXCRSTVDRPZ-DNQXCXABSA-N 1 0 535.641 3.909 50 10 KHCARO COc1cc([C@@H](CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c2oc(C)cc(=O)c2O)ccc1O ZINC000604405448 1066508151 /nfs/dbraw/zinc/50/81/51/1066508151.db2.gz SXZZXCRSTVDRPZ-RPWUZVMVSA-N 1 0 535.641 3.909 50 10 KHCARO COc1cc([C@H](CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)c2oc(C)cc(=O)c2O)ccc1O ZINC000604405449 1066508340 /nfs/dbraw/zinc/50/83/40/1066508340.db2.gz SXZZXCRSTVDRPZ-ZEQRLZLVSA-N 1 0 535.641 3.909 50 10 KHCARO