smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C)N1C(=O)/C(=C/c2c(NC3CC(C)(C)[NH2+]C(C)(C)C3)nc3ccc(C)cn3c2=O)SC1=S ZINC000002672065 552153587 /nfs/dbraw/zinc/15/35/87/552153587.db2.gz BJIJDJKUTPXOAM-VXIUPONVSA-N 1 0 513.733 4.724 50 10 KJCARO CC[C@H](C)N1C(=O)/C(=C/c2c(NC3CC(C)(C)[NH2+]C(C)(C)C3)nc3ccc(C)cn3c2=O)SC1=S ZINC000002672067 552153622 /nfs/dbraw/zinc/15/36/22/552153622.db2.gz BJIJDJKUTPXOAM-YLRSXTQRSA-N 1 0 513.733 4.724 50 10 KJCARO Cc1ccc2nc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000002672079 552153611 /nfs/dbraw/zinc/15/36/11/552153611.db2.gz OTMVSTWVESCHLT-JAIQZWGSSA-N 1 0 537.711 4.718 50 10 KJCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1 ZINC000004510733 552462046 /nfs/dbraw/zinc/46/20/46/552462046.db2.gz PPNMTUTWKOTQHT-XLNRJJMWSA-N 1 0 529.659 4.554 50 10 KJCARO CCOC(=O)c1c(C[NH+]2CCCC2)n(-c2ccccc2)c2cc(Br)c([O-])c(C[NH+](C)C)c21 ZINC000005225579 552495847 /nfs/dbraw/zinc/49/58/47/552495847.db2.gz WHSFMAIPFLJFDR-UHFFFAOYSA-N 1 0 500.437 4.933 50 10 biogenic KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc(Nc4ccccc4OC)nc4ccccc43)CC2)cc1 ZINC000008583447 553079575 /nfs/dbraw/zinc/07/95/75/553079575.db2.gz CILMYYFCUBYHBJ-UHFFFAOYSA-N 1 0 525.653 4.938 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc(Nc4ccc(OC)cc4OC)nc4ccccc43)CC2)cc1 ZINC000008583558 553080000 /nfs/dbraw/zinc/08/00/00/553080000.db2.gz ANOMQLQZTBGFNM-UHFFFAOYSA-N 1 0 555.679 4.946 50 10 KJCARO COc1ccc(Nc2cc(C(=O)NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)c3ccccc3n2)cc1 ZINC000008583984 553080487 /nfs/dbraw/zinc/08/04/87/553080487.db2.gz FNNCUHZRTJTZRN-UHFFFAOYSA-N 1 0 525.653 4.938 50 10 KJCARO COc1ccc(N2CCN(C(=O)C3CC[NH+](Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)CC2)cc1 ZINC000008597492 553093314 /nfs/dbraw/zinc/09/33/14/553093314.db2.gz KFANQUHWSKBDAZ-UHFFFAOYSA-N 1 0 509.050 4.873 50 10 KJCARO Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CC[NH+](Cc4ccccc4)CC3)SC2=S)cc1 ZINC000008872591 553173767 /nfs/dbraw/zinc/17/37/67/553173767.db2.gz ROZPPLVEXCXUTR-XHPQRKPJSA-N 1 0 567.740 4.727 50 10 KJCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1 ZINC000008951761 553193809 /nfs/dbraw/zinc/19/38/09/553193809.db2.gz VLYYZHUVJGVZBG-NMWGTECJSA-N 1 0 525.696 4.805 50 10 KJCARO COc1ccc(N2CCN(c3cc(NCCC[NH+](C)C)c4c5c3noc5-c3ccccc3C4=O)CC2)cc1 ZINC000009612340 553289624 /nfs/dbraw/zinc/28/96/24/553289624.db2.gz LBVZBYZVXVKYMJ-UHFFFAOYSA-N 1 0 511.626 4.738 50 10 KJCARO COc1ccccc1N1CCN(c2cc(NCCC[NH+](C)C)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009612341 553289631 /nfs/dbraw/zinc/28/96/31/553289631.db2.gz JCDJMMVMULDOJQ-UHFFFAOYSA-N 1 0 511.626 4.738 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNc3nc4ccccc4c4nc(-c5cccc(C)c5)nn43)CC2)cc1 ZINC000009831175 553309413 /nfs/dbraw/zinc/30/94/13/553309413.db2.gz VFJMJBRXXXSPRL-UHFFFAOYSA-N 1 0 507.642 4.886 50 10 KJCARO CCOc1cccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccccc3Cl)C4=O)CC2)c1O ZINC000014985705 1066375965 /nfs/dbraw/zinc/37/59/65/1066375965.db2.gz FMBILMAHONCBTA-UHFFFAOYSA-N 1 0 506.002 4.563 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)C3CCC(CNc4[nH]c(=S)nc5ccccc54)CC3)CC2)cc1 ZINC000017337618 553593661 /nfs/dbraw/zinc/59/36/61/553593661.db2.gz AWWUAWNKXYUOAA-UHFFFAOYSA-N 1 0 548.757 4.848 50 10 KJCARO COc1ccc(C[NH2+][C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)cc1C ZINC000020255497 1066261325 /nfs/dbraw/zinc/26/13/25/1066261325.db2.gz KIFMJZQDTMEYNQ-BDYUSTAISA-N 1 0 510.053 4.888 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)CCCCCNc3[nH]c(=S)nc4ccccc43)CC2)cc1 ZINC000020646110 553685384 /nfs/dbraw/zinc/68/53/84/553685384.db2.gz NROOAOQPVGAYGY-UHFFFAOYSA-N 1 0 522.719 4.602 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(/C=C4/Sc5ccccc5NC4=O)cc3)CC2)cc1 ZINC000020728764 553691246 /nfs/dbraw/zinc/69/12/46/553691246.db2.gz UKDIDWHVQBWCBZ-SGWCAAJKSA-N 1 0 528.678 4.723 50 10 KJCARO COc1ccc(N2CC[NH+](CCCN[C@@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000020988746 553705472 /nfs/dbraw/zinc/70/54/72/553705472.db2.gz WDKILIDYXKJOEI-HHHXNRCGSA-N 1 0 501.606 4.776 50 10 KJCARO COc1ccc(N2CC[NH+](CCCN[C@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000020988750 553705426 /nfs/dbraw/zinc/70/54/26/553705426.db2.gz WDKILIDYXKJOEI-MHZLTWQESA-N 1 0 501.606 4.776 50 10 KJCARO CN(C)c1ccc(C[NH2+][C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)cc1 ZINC000023362646 1066250007 /nfs/dbraw/zinc/25/00/07/1066250007.db2.gz FLGBZALBWKKGAT-LSYYVWMOSA-N 1 0 509.069 4.637 50 10 KJCARO CC[NH+](CC)CCC[C@@H](C)NC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023440033 553778228 /nfs/dbraw/zinc/77/82/28/553778228.db2.gz NPXTWGOXYCFYPI-HSZRJFAPSA-N 1 0 503.691 4.810 50 10 KJCARO CC[NH+](CC)CCC[C@H](C)NC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21 ZINC000023440036 553778301 /nfs/dbraw/zinc/77/83/01/553778301.db2.gz NPXTWGOXYCFYPI-QHCPKHFHSA-N 1 0 503.691 4.810 50 10 KJCARO COc1ccc(N2CCN(c3cc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)c4ccccc4n3)CC2)cc1 ZINC000023440117 553778240 /nfs/dbraw/zinc/77/82/40/553778240.db2.gz YPJPQMHRFURCQY-QHCPKHFHSA-N 1 0 501.675 4.564 50 10 KJCARO COc1ccc(N2CCN(c3cc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)c4ccccc4n3)CC2)cc1 ZINC000023440120 553778179 /nfs/dbraw/zinc/77/81/79/553778179.db2.gz YPJPQMHRFURCQY-HSZRJFAPSA-N 1 0 501.675 4.564 50 10 KJCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccc(SC)cc3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000032511774 1066480935 /nfs/dbraw/zinc/48/09/35/1066480935.db2.gz OABWYSKJXLBBDA-WNJJXGMVSA-N 1 0 517.743 4.699 50 10 KJCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccc(-c4ccccc4)cc3)C[C@H]2C(=O)NCCOC)cc1 ZINC000032540561 1066481535 /nfs/dbraw/zinc/48/15/35/1066481535.db2.gz KSTAPOLQUMHYSX-SMCANUKXSA-N 1 0 514.714 4.695 50 10 KJCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3cccc(Cl)c3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000032547733 1066481594 /nfs/dbraw/zinc/48/15/94/1066481594.db2.gz SKZABSDANZIGAS-XCZPVHLTSA-N 1 0 506.094 4.630 50 10 KJCARO COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCCN4CC[NH+](C)CC4)cc2)CCCCC3)c1 ZINC000033114817 553910782 /nfs/dbraw/zinc/91/07/82/553910782.db2.gz ADKRBBZOWGKKMZ-UHFFFAOYSA-N 1 0 500.687 4.789 50 10 KJCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1 ZINC000033353133 553923095 /nfs/dbraw/zinc/92/30/95/553923095.db2.gz DMRDVPLWZYLNAN-CLCOLTQESA-N 1 0 555.722 4.814 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)C3CCN(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CC2)cc1 ZINC000033356683 553943602 /nfs/dbraw/zinc/94/36/02/553943602.db2.gz UASDNIHNKFAQQN-UHFFFAOYSA-N 1 0 584.740 4.777 50 10 KJCARO COc1cc(NC(=O)Nc2ccc(N3CCC[N@H+](Cc4ccc(N(C)C)cc4)CC3)nc2)cc(OC)c1 ZINC000034682130 553985583 /nfs/dbraw/zinc/98/55/83/553985583.db2.gz QZGXGYZWSNZDMZ-UHFFFAOYSA-N 1 0 504.635 4.521 50 10 KJCARO COc1ccc(N(C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccccc2)cc1OC ZINC000034683736 553986001 /nfs/dbraw/zinc/98/60/01/553986001.db2.gz HQPGHAXVOKKRJD-UHFFFAOYSA-N 1 0 509.672 4.630 50 10 KJCARO COc1ccc(N(C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000034683746 553985928 /nfs/dbraw/zinc/98/59/28/553985928.db2.gz GUDVOOXHFAXLFO-UHFFFAOYSA-N 1 0 527.662 4.769 50 10 KJCARO CN(C)c1ccc(C[NH+]2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000034683828 553986338 /nfs/dbraw/zinc/98/63/38/553986338.db2.gz OACUQEZMJOXNIN-UHFFFAOYSA-N 1 0 528.074 4.995 50 10 KJCARO Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683835 553986275 /nfs/dbraw/zinc/98/62/75/553986275.db2.gz LEMDHGFKFXLWSX-UHFFFAOYSA-N 1 0 507.656 4.650 50 10 KJCARO Cc1cccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)C2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000034683858 553986430 /nfs/dbraw/zinc/98/64/30/553986430.db2.gz PNZZYLTXJJILSD-UHFFFAOYSA-N 1 0 507.656 4.650 50 10 KJCARO O=S(=O)(c1ccc(Cl)cc1)N(c1ccc2c(c1)OCO2)C1CC[NH+](Cc2ccccc2O)CC1 ZINC000034683977 553986741 /nfs/dbraw/zinc/98/67/41/553986741.db2.gz BRIHLEQXJFOVSE-UHFFFAOYSA-N 1 0 501.004 4.634 50 10 KJCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1 ZINC000038139351 554260139 /nfs/dbraw/zinc/26/01/39/554260139.db2.gz OUXGHOJJHJKXHJ-FXBPSFAMSA-N 1 0 531.725 4.867 50 10 KJCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1 ZINC000038143370 554265400 /nfs/dbraw/zinc/26/54/00/554265400.db2.gz OUXGHOJJHJKXHJ-HEHNFIMWSA-N 1 0 531.725 4.867 50 10 KJCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccc(Cl)cc3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000039544178 1067162590 /nfs/dbraw/zinc/16/25/90/1067162590.db2.gz NDBSDNMOUXBGAK-XCZPVHLTSA-N 1 0 506.094 4.630 50 10 KJCARO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000097947081 553783340 /nfs/dbraw/zinc/78/33/40/553783340.db2.gz ZPIRIFNAVGCWNI-SZXQPVLSSA-N 1 0 581.767 4.769 50 10 KJCARO O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1C1CCCCC1 ZINC000097947082 553783671 /nfs/dbraw/zinc/78/36/71/553783671.db2.gz VNBABIDIYFSUOV-LYBHJNIJSA-N 1 0 545.734 4.551 50 10 KJCARO CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000097951045 553806805 /nfs/dbraw/zinc/80/68/05/553806805.db2.gz JNQILYIPZMHQAX-UHFFFAOYSA-N 1 0 542.661 4.846 50 10 KJCARO Oc1ccccc1C[NH+](CCNC(=S)Nc1ccc(F)cc1F)CCNC(=S)Nc1ccc(F)cc1F ZINC000097981336 553993215 /nfs/dbraw/zinc/99/32/15/553993215.db2.gz KILFJKGBAOOOPH-UHFFFAOYSA-N 1 0 551.635 4.724 50 10 KJCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)cc1 ZINC000100191306 1066197228 /nfs/dbraw/zinc/19/72/28/1066197228.db2.gz PPNMTUTWKOTQHT-OQKWZONESA-N 1 0 529.659 4.554 50 10 KJCARO O=C1C(=CNCCC[NH+]2CCOCC2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000100401902 554372611 /nfs/dbraw/zinc/37/26/11/554372611.db2.gz ZITWASAHUMFYAQ-SILNSSARSA-N 1 0 528.103 4.640 50 10 KJCARO O=C1C(=CNCCC[NH+]2CCOCC2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000100401904 554372598 /nfs/dbraw/zinc/37/25/98/554372598.db2.gz ZITWASAHUMFYAQ-CAPFRKAQSA-N 1 0 528.103 4.640 50 10 KJCARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100642356 554436592 /nfs/dbraw/zinc/43/65/92/554436592.db2.gz ZPIRIFNAVGCWNI-MEFGMAGPSA-N 1 0 581.767 4.769 50 10 KJCARO O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1C1CCCCC1 ZINC000100713140 554454607 /nfs/dbraw/zinc/45/46/07/554454607.db2.gz VNBABIDIYFSUOV-CLCOLTQESA-N 1 0 545.734 4.551 50 10 KJCARO C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100761576 554467841 /nfs/dbraw/zinc/46/78/41/554467841.db2.gz IOMZKWXIPQNREB-VHAPMWFVSA-N 1 0 567.740 4.979 50 10 KJCARO C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100761581 554467790 /nfs/dbraw/zinc/46/77/90/554467790.db2.gz IOMZKWXIPQNREB-YHECHFPNSA-N 1 0 567.740 4.979 50 10 KJCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1 ZINC000100762022 554467830 /nfs/dbraw/zinc/46/78/30/554467830.db2.gz PRFSHCGPZHDTKI-ITYLOYPMSA-N 1 0 567.740 4.727 50 10 KJCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1 ZINC000100762041 554467816 /nfs/dbraw/zinc/46/78/16/554467816.db2.gz MFUCFULBZSTMIY-OOAXWGSJSA-N 1 0 581.767 4.769 50 10 KJCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 ZINC000100762045 554467821 /nfs/dbraw/zinc/46/78/21/554467821.db2.gz DORXQFVKKLRDBD-BWAHOGKJSA-N 1 0 559.761 4.859 50 10 KJCARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100770189 554471158 /nfs/dbraw/zinc/47/11/58/554471158.db2.gz LKPPCKDFBQBUBN-XHPQRKPJSA-N 1 0 567.740 4.727 50 10 KJCARO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100770237 554471009 /nfs/dbraw/zinc/47/10/09/554471009.db2.gz UELUGESVNPRRPC-NCELDCMTSA-N 1 0 559.761 4.859 50 10 KJCARO CCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100840325 554488459 /nfs/dbraw/zinc/48/84/59/554488459.db2.gz QUVVVULYBMAOGE-GFMRDNFCSA-N 1 0 547.750 4.798 50 10 KJCARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100842346 554489832 /nfs/dbraw/zinc/48/98/32/554489832.db2.gz UELUGESVNPRRPC-PLRJNAJWSA-N 1 0 559.761 4.859 50 10 KJCARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(C)C)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100844882 554490926 /nfs/dbraw/zinc/49/09/26/554490926.db2.gz YXCFYPISDPDWCK-MOHJPFBDSA-N 1 0 547.750 4.572 50 10 KJCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(CCC(C)C)C3=O)c(=O)n2c1 ZINC000100863370 554496105 /nfs/dbraw/zinc/49/61/05/554496105.db2.gz LEHFEZNFGNYKHB-ULJHMMPZSA-N 1 0 547.750 4.572 50 10 KJCARO CCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100863375 554496182 /nfs/dbraw/zinc/49/61/82/554496182.db2.gz PNHDGDUGXVFEFG-MOHJPFBDSA-N 1 0 547.750 4.717 50 10 KJCARO CCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100884265 554508057 /nfs/dbraw/zinc/50/80/57/554508057.db2.gz QUVVVULYBMAOGE-HIXSDJFHSA-N 1 0 547.750 4.798 50 10 KJCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 ZINC000100884338 554508187 /nfs/dbraw/zinc/50/81/87/554508187.db2.gz DORXQFVKKLRDBD-XIEYBQDHSA-N 1 0 559.761 4.859 50 10 KJCARO CCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100893638 554513263 /nfs/dbraw/zinc/51/32/63/554513263.db2.gz MAJBJTJQFVJAEP-CLCOLTQESA-N 1 0 547.750 4.717 50 10 KJCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccccc3C(F)(F)F)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000101072329 1066203258 /nfs/dbraw/zinc/20/32/58/1066203258.db2.gz IGLUXUAVGFPBBP-LSYYVWMOSA-N 1 0 539.646 4.996 50 10 KJCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000101073960 1066203071 /nfs/dbraw/zinc/20/30/71/1066203071.db2.gz IBNXQEAKJQNQFS-XCZPVHLTSA-N 1 0 539.646 4.996 50 10 KJCARO CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccco3)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000101216172 554682882 /nfs/dbraw/zinc/68/28/82/554682882.db2.gz FOABGTRZEQYHPE-SSEXGKCCSA-N 1 0 619.788 4.616 50 10 KJCARO CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccco3)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000101216177 554682914 /nfs/dbraw/zinc/68/29/14/554682914.db2.gz FOABGTRZEQYHPE-PMERELPUSA-N 1 0 619.788 4.616 50 10 KJCARO COc1ccccc1-c1ccc(C(=O)NCc2ccc3c(c2)CCCN3C)c(N2CCC([N@@H+]3CCC[C@H](CO)C3)CC2)n1 ZINC000101507090 554791209 /nfs/dbraw/zinc/79/12/09/554791209.db2.gz DZWUQHHFZGWCIO-SANMLTNESA-N 1 0 583.777 4.743 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)C3CCN(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)CC2)cc1 ZINC000101557664 554797194 /nfs/dbraw/zinc/79/71/94/554797194.db2.gz AIKFXOHNSMFJKQ-UHFFFAOYSA-N 1 0 584.740 4.777 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3oc4c(c3C)-c3nn(Cc5ccc(C)cc5)cc3CC4)CC2)cc1 ZINC000101588642 554801663 /nfs/dbraw/zinc/80/16/63/554801663.db2.gz AZBVXMRPYDXMKF-UHFFFAOYSA-N 1 0 553.707 4.858 50 10 KJCARO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)[N@H+](Cc3cccc(OC)c3O)C2)cc1 ZINC000101881076 554845906 /nfs/dbraw/zinc/84/59/06/554845906.db2.gz ZTRLULZCBYMWON-SQHAQQRYSA-N 1 0 551.684 4.633 50 10 KJCARO CCOc1cccc(C[N@@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)c1O ZINC000102081084 554875819 /nfs/dbraw/zinc/87/58/19/554875819.db2.gz LSLTYIZRBJHDLF-AMGIVPHBSA-N 1 0 575.710 4.890 50 10 KJCARO CN(C)c1ccc(C[NH2+][C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3)C2)cc1 ZINC000102101965 1066218357 /nfs/dbraw/zinc/21/83/57/1066218357.db2.gz HSYOUEWFBIBFDW-OFSOJUDTSA-N 1 0 565.684 4.853 50 10 KJCARO CCOc1cccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)c1O ZINC000102158734 554890114 /nfs/dbraw/zinc/89/01/14/554890114.db2.gz AIXZLECBALPQQH-UHFFFAOYSA-N 1 0 539.554 4.928 50 10 KJCARO COc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@@H]([NH2+]Cc3cc(Cl)ccc3O)CN1C/C=C/c1ccccc1)CC2 ZINC000102713682 1066226791 /nfs/dbraw/zinc/22/67/91/1066226791.db2.gz BMBZNQRDTQYDNO-YOJVWZLJSA-N 1 0 562.110 4.894 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)CN3c4ccccc4S/C(=C\c4ccccc4)C3=O)CC2)cc1 ZINC000102763520 555054112 /nfs/dbraw/zinc/05/41/12/555054112.db2.gz KYAILTCUCPPFLA-IADYIPOJSA-N 1 0 542.705 4.504 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)CN3c4ccccc4S/C(=C\c4ccc(C)cc4)C3=O)CC2)cc1 ZINC000102764164 555054341 /nfs/dbraw/zinc/05/43/41/555054341.db2.gz JERFNTOCQKGWOG-SWKFRHMKSA-N 1 0 556.732 4.812 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)CN3C(=O)/C(=C/c4ccccc4F)Sc4ccccc43)CC2)cc1 ZINC000102766220 555055049 /nfs/dbraw/zinc/05/50/49/555055049.db2.gz MZIPXZTYFXIOMK-ANYBSYGZSA-N 1 0 560.695 4.643 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H](C)[C@H]3Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000102768464 555056080 /nfs/dbraw/zinc/05/60/80/555056080.db2.gz ZBVWKKRXAXTKRP-YUDQIZAISA-N 1 0 576.738 4.806 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H](C)[C@H]3Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000102768466 555056059 /nfs/dbraw/zinc/05/60/59/555056059.db2.gz ZBVWKKRXAXTKRP-WVXBCFDCSA-N 1 0 576.738 4.806 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H](C)[C@@H]3Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000102768468 555056166 /nfs/dbraw/zinc/05/61/66/555056166.db2.gz ZBVWKKRXAXTKRP-JHOBJCJYSA-N 1 0 576.738 4.806 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H](C)[C@@H]3Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000102768472 555056055 /nfs/dbraw/zinc/05/60/55/555056055.db2.gz ZBVWKKRXAXTKRP-DJUQAAIZSA-N 1 0 576.738 4.806 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H](C)[C@H]3Sc4ccccc4N(Cc4ccccc4F)C3=O)CC2)cc1 ZINC000102768584 555056360 /nfs/dbraw/zinc/05/63/60/555056360.db2.gz NJYHCFZKPHJVGV-YUDQIZAISA-N 1 0 576.738 4.806 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H](C)[C@H]3Sc4ccccc4N(Cc4ccccc4F)C3=O)CC2)cc1 ZINC000102768586 555056288 /nfs/dbraw/zinc/05/62/88/555056288.db2.gz NJYHCFZKPHJVGV-WVXBCFDCSA-N 1 0 576.738 4.806 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H](C)[C@@H]3Sc4ccccc4N(Cc4ccccc4F)C3=O)CC2)cc1 ZINC000102768590 555056372 /nfs/dbraw/zinc/05/63/72/555056372.db2.gz NJYHCFZKPHJVGV-JHOBJCJYSA-N 1 0 576.738 4.806 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H](C)[C@@H]3Sc4ccccc4N(Cc4ccccc4F)C3=O)CC2)cc1 ZINC000102768592 555056293 /nfs/dbraw/zinc/05/62/93/555056293.db2.gz NJYHCFZKPHJVGV-DJUQAAIZSA-N 1 0 576.738 4.806 50 10 KJCARO COc1ccc(N2CCN(c3cc(C(C)(C)C)nc(SCc4cccc(C(=O)NCC[NH+](C)C)c4)n3)CC2)cc1 ZINC000102831178 555078950 /nfs/dbraw/zinc/07/89/50/555078950.db2.gz GEQCRIZXDMGKJT-UHFFFAOYSA-N 1 0 562.784 4.693 50 10 KJCARO COc1cccc(C[NH+]2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1O ZINC000103255517 555345672 /nfs/dbraw/zinc/34/56/72/555345672.db2.gz HBCGLBCUBMFSKV-UHFFFAOYSA-N 1 0 531.030 4.643 50 10 KJCARO COc1ccccc1N1C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)N(c2ccccc2OC)C1=S ZINC000103582834 555451575 /nfs/dbraw/zinc/45/15/75/555451575.db2.gz LFBSFGZVRSHWNR-UHFFFAOYSA-N 1 0 556.688 4.507 50 10 KJCARO COc1ccccc1-c1ccc(C(=O)NCc2ccc3c(c2)CCCN3C)c(N2CCC([N@@H+]3CCC[C@@H](CO)C3)CC2)n1 ZINC000104342133 571379327 /nfs/dbraw/zinc/37/93/27/571379327.db2.gz DZWUQHHFZGWCIO-AREMUKBSSA-N 1 0 583.777 4.743 50 10 KJCARO COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000150396085 571476259 /nfs/dbraw/zinc/47/62/59/571476259.db2.gz RFTTWMLFWQRZMO-GDLZYMKVSA-N 1 0 652.217 4.909 50 10 KJCARO COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000150396088 571476292 /nfs/dbraw/zinc/47/62/92/571476292.db2.gz RFTTWMLFWQRZMO-LJAQVGFWSA-N 1 0 652.217 4.909 50 10 KJCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc(-c4cccnc4)nc4ccc(S(=O)(=O)N5CCC(C)CC5)cc43)CC2)cc1 ZINC000150446837 571501143 /nfs/dbraw/zinc/50/11/43/571501143.db2.gz MSIYXRRUNZOTSZ-UHFFFAOYSA-N 1 0 642.826 4.668 50 10 KJCARO Cn1ncc(N[N+](=O)c2cnn(C)c2C(=O)Nc2ccc(Cl)cc2)c1C(=O)Nc1ccc(Cl)cc1 ZINC000225384440 571752952 /nfs/dbraw/zinc/75/29/52/571752952.db2.gz YLJUDJVRPWRMKG-UHFFFAOYSA-O 1 0 514.353 4.782 50 10 KJCARO COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4nc5ccccc5n4-c4ccc(F)cc4)C3)CC2)cc1 ZINC000248131397 572254698 /nfs/dbraw/zinc/25/46/98/572254698.db2.gz KVYXHQQTNGSPNS-HSZRJFAPSA-N 1 0 527.644 4.734 50 10 KJCARO COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4nc5ccccc5n4-c4ccc(F)cc4)C3)CC2)cc1 ZINC000248131398 572254691 /nfs/dbraw/zinc/25/46/91/572254691.db2.gz KVYXHQQTNGSPNS-QHCPKHFHSA-N 1 0 527.644 4.734 50 10 KJCARO COc1ccc(Cn2c(C[N@@H+]3CCC[C@@H](C(=O)N4CCN(c5ccc(OC)cc5)CC4)C3)nc3ccccc32)cc1 ZINC000248139482 572255115 /nfs/dbraw/zinc/25/51/15/572255115.db2.gz PCNUCSAGLKYAHF-AREMUKBSSA-N 1 0 553.707 4.663 50 10 KJCARO COc1ccc(Cn2c(C[N@@H+]3CCC[C@H](C(=O)N4CCN(c5ccc(OC)cc5)CC4)C3)nc3ccccc32)cc1 ZINC000248139488 572255073 /nfs/dbraw/zinc/25/50/73/572255073.db2.gz PCNUCSAGLKYAHF-SANMLTNESA-N 1 0 553.707 4.663 50 10 KJCARO COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC ZINC000248142402 572255273 /nfs/dbraw/zinc/25/52/73/572255273.db2.gz QVJRDTBWOVHLRN-GTKZSKITSA-N 1 0 570.092 4.626 50 10 KJCARO [O-]c1c(I)cc(I)cc1C[NH2+]CC1CC[NH+](Cc2ccccc2)CC1 ZINC000252550328 572263307 /nfs/dbraw/zinc/26/33/07/572263307.db2.gz SJFGFJFOIAJCTO-UHFFFAOYSA-N 1 0 562.233 4.603 50 10 KJCARO COc1ccc(N2CCN(C(=O)CCC[C@@H]3[C@H]4CCC[N@@H+]5CCC[C@@H](CN3C(=O)c3ccccc3)[C@@H]45)CC2)cc1 ZINC000257188539 1066480098 /nfs/dbraw/zinc/48/00/98/1066480098.db2.gz MVJCAEFGOVCEDD-ZCFIMDDYSA-N 1 0 544.740 4.529 50 10 KJCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccccc3Cl)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000299755869 1066392874 /nfs/dbraw/zinc/39/28/74/1066392874.db2.gz FWBDQPKXANUOSD-LSYYVWMOSA-N 1 0 506.094 4.630 50 10 KJCARO CCN(CC)c1ccc(C[NH2+][C@@H]2C[C@@H](C(=O)N3CCc4cc(OC)c(OC)cc4C3)N(Cc3ccccc3)C2)cc1 ZINC000299772992 1066393425 /nfs/dbraw/zinc/39/34/25/1066393425.db2.gz CJDLZASLKBHVHV-VEEOACQBSA-N 1 0 556.751 4.868 50 10 KJCARO COCC[N@@H+](Cc1c([O-])ccc2cc(-c3ccc(OC)cc3)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730433 1066213743 /nfs/dbraw/zinc/21/37/43/1066213743.db2.gz IYVMPFMFBOARDP-WNCULLNHSA-N 1 0 506.643 4.887 50 10 KJCARO Cn1nc(N[N+](=O)c2cnn(C)c2C(=O)Nc2ccc(Cl)cc2)cc1C(=O)Nc1ccc(Cl)cc1 ZINC000825541526 1066504268 /nfs/dbraw/zinc/50/42/68/1066504268.db2.gz IBERYNGIFZWAIZ-UHFFFAOYSA-O 1 0 514.353 4.782 50 10 KJCARO CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCC(=O)NC[C@H]4CCC[N@@H+]5CCCC[C@@H]45)c3[C@H]12 ZINC000888105068 1066406041 /nfs/dbraw/zinc/40/60/41/1066406041.db2.gz WAMSJHSUMFKZQV-LQBPKLIOSA-N 1 0 525.697 4.559 50 10 KJCARO CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCC(=O)NC[C@H]4CCC[N@@H+]5CCCC[C@@H]45)c3[C@@H]12 ZINC000888105073 1066406181 /nfs/dbraw/zinc/40/61/81/1066406181.db2.gz WAMSJHSUMFKZQV-YNSKKZRUSA-N 1 0 525.697 4.559 50 10 KJCARO