smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)C1(N2CCCCC2)CCN([C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 ZINC000000709461 551532686 /nfs/dbraw/zinc/53/26/86/551532686.db2.gz JGTKPJZNVORVPL-KRWDZBQOSA-N 0 3 510.376 1.729 50 0 KDAAHN O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000002964821 552235851 /nfs/dbraw/zinc/23/58/51/552235851.db2.gz DLQTUWJCJZRTAI-UHFFFAOYSA-N 0 3 506.669 1.347 50 0 KDAAHN NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccc3c(c2)[nH]c(=O)n(CCc2ccccc2)c3=O)CC1 ZINC000004019801 552429723 /nfs/dbraw/zinc/42/97/23/552429723.db2.gz BUMMAURHKQVEMG-UHFFFAOYSA-N 0 3 503.603 1.879 50 0 KDAAHN COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCC(C(N)=O)(N5CCCCC5)CC4)ccc3c2=O)cc1 ZINC000004019803 552429794 /nfs/dbraw/zinc/42/97/94/552429794.db2.gz CAORJLKUZHPCHE-UHFFFAOYSA-N 0 3 519.602 1.693 50 0 KDAAHN CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O ZINC000004393135 552458433 /nfs/dbraw/zinc/45/84/33/552458433.db2.gz KVLLHLWBPNCVNR-SKCUWOTOSA-N 0 3 505.619 1.715 50 0 in-man KDAAHN COc1cc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc(OC)c1OC ZINC000008764848 553138127 /nfs/dbraw/zinc/13/81/27/553138127.db2.gz RJNLUZUZPNRDJZ-SFHVURJKSA-N 0 3 517.652 1.951 50 0 biogenic KDAAHN Cn1c2nc(N3CCC(C(N)=O)(N4CCCCC4)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000008775042 553142279 /nfs/dbraw/zinc/14/22/79/553142279.db2.gz SZMKUVWDBHMHKE-UHFFFAOYSA-N 0 3 514.030 1.446 50 0 KDAAHN CN(CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Cc1ccccc1 ZINC000008812266 553149576 /nfs/dbraw/zinc/14/95/76/553149576.db2.gz USFVHBJGWAKQSE-UHFFFAOYSA-N 0 3 518.661 1.394 50 0 KDAAHN C[C@@H]1CCC[C@H](C)N1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008812271 553149616 /nfs/dbraw/zinc/14/96/16/553149616.db2.gz LBISQKJPTYNEDW-HDICACEKSA-N 0 3 510.682 1.525 50 0 KDAAHN C[C@H]1CCC[C@H](C)N1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008812273 553149911 /nfs/dbraw/zinc/14/99/11/553149911.db2.gz LBISQKJPTYNEDW-ROUUACIJSA-N 0 3 510.682 1.525 50 0 KDAAHN O=C(CCc1nc(CN2CCN(C(=O)c3ccc(CN4CCCCC4)cc3)CC2)no1)N1CCOCC1 ZINC000009274671 553232453 /nfs/dbraw/zinc/23/24/53/553232453.db2.gz AVRGIWHAVZHJGY-UHFFFAOYSA-N 0 3 510.639 1.805 50 0 KDAAHN CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCN(C)CC4)n3)CC2)c1 ZINC000009620985 553291865 /nfs/dbraw/zinc/29/18/65/553291865.db2.gz XIGCAKYCHNTNDH-UHFFFAOYSA-N 0 3 504.657 1.845 50 0 KDAAHN CCn1cc(C(=O)NCCCN2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009725957 553301815 /nfs/dbraw/zinc/30/18/15/553301815.db2.gz ZPYUUIOTRVLRQP-UHFFFAOYSA-N 0 3 504.653 1.894 50 0 KDAAHN CCn1cc(C(=O)NCCCN2CCC[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009726009 553301956 /nfs/dbraw/zinc/30/19/56/553301956.db2.gz PLBXKAQGSIBTDM-IBGZPJMESA-N 0 3 504.653 1.894 50 0 KDAAHN CCn1cc(C(=O)NCCCN2CCC[C@@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009726016 553301856 /nfs/dbraw/zinc/30/18/56/553301856.db2.gz PLBXKAQGSIBTDM-LJQANCHMSA-N 0 3 504.653 1.894 50 0 KDAAHN O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NC1CCN(Cc2ccccc2)CC1 ZINC000009963122 553321013 /nfs/dbraw/zinc/32/10/13/553321013.db2.gz YECOFCCWCFJKAW-UHFFFAOYSA-N 0 3 528.631 1.214 50 0 KDAAHN OCC(CO)(CO)NC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000010384381 553335956 /nfs/dbraw/zinc/33/59/56/553335956.db2.gz UJSNIDQFMLKDBK-CQSZACIVSA-N 0 3 502.203 1.986 50 0 KDAAHN OCC(CO)(CO)NC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000010384387 553336094 /nfs/dbraw/zinc/33/60/94/553336094.db2.gz UJSNIDQFMLKDBK-AWEZNQCLSA-N 0 3 502.203 1.986 50 0 KDAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000011812761 1066353197 /nfs/dbraw/zinc/35/31/97/1066353197.db2.gz BBEYEOXYNODSKH-QFIPXVFZSA-N 0 3 518.618 1.242 50 0 KDAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000011812765 1066353287 /nfs/dbraw/zinc/35/32/87/1066353287.db2.gz BBEYEOXYNODSKH-JOCHJYFZSA-N 0 3 518.618 1.242 50 0 KDAAHN CC(C)(N)C(=O)N[C@@H](COCc1ccccc1)C(=O)N1CCC2(CN(S(C)(=O)=O)c3ccccc32)CC1 ZINC000013493966 553459940 /nfs/dbraw/zinc/45/99/40/553459940.db2.gz UMUPQWIGCOZEOY-QFIPXVFZSA-N 0 3 528.675 1.765 50 0 in-vitro KDAAHN O=C(NCCN1CCC(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000013523869 553468666 /nfs/dbraw/zinc/46/86/66/553468666.db2.gz LJBDXDHZJPNUDY-UHFFFAOYSA-N 0 3 534.723 1.853 50 0 KDAAHN COc1cc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc(OC)c1OC ZINC000013570713 553473700 /nfs/dbraw/zinc/47/37/00/553473700.db2.gz RJNLUZUZPNRDJZ-GOSISDBHSA-N 0 3 517.652 1.951 50 0 KDAAHN CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000017356977 553594338 /nfs/dbraw/zinc/59/43/38/553594338.db2.gz IKEQYHAZMQTKSN-HSZRJFAPSA-N 0 3 573.741 1.418 50 0 KDAAHN CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000017356980 553594196 /nfs/dbraw/zinc/59/41/96/553594196.db2.gz IKEQYHAZMQTKSN-QHCPKHFHSA-N 0 3 573.741 1.418 50 0 KDAAHN O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCc2ccccc2C1 ZINC000017357218 553594551 /nfs/dbraw/zinc/59/45/51/553594551.db2.gz ROXNAMIAPYSKCC-UHFFFAOYSA-N 0 3 544.699 1.711 50 0 KDAAHN NC(=O)C1(N2CCCCC2)CCN([C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)CC1 ZINC000018286682 553612203 /nfs/dbraw/zinc/61/22/03/553612203.db2.gz JGTKPJZNVORVPL-QGZVFWFLSA-N 0 3 510.376 1.729 50 0 KDAAHN CCN1CCN(CCCNC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1 ZINC000020103655 553687950 /nfs/dbraw/zinc/68/79/50/553687950.db2.gz SGJWRZQVNLWYIR-UHFFFAOYSA-N 0 3 502.685 1.377 50 0 KDAAHN COc1ccc(-n2nc(C(=O)NCC(=O)NCCCN3CCN(C)CC3)c3ccccc3c2=O)cc1Cl ZINC000020104205 553688201 /nfs/dbraw/zinc/68/82/01/553688201.db2.gz FJPPQOWBUXNNJW-UHFFFAOYSA-N 0 3 527.025 1.531 50 0 KDAAHN CCN1CCN(CCCNC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc32)CC1 ZINC000020107286 553690306 /nfs/dbraw/zinc/69/03/06/553690306.db2.gz PHXDYRKBQXYGDL-UHFFFAOYSA-N 0 3 506.607 1.268 50 0 KDAAHN CN(Cc1cccc(OCCN2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000020255024 1066415880 /nfs/dbraw/zinc/41/58/80/1066415880.db2.gz DZSUHIUYXKEVFD-QHCPKHFHSA-N 0 3 508.619 1.891 50 0 KDAAHN CN(Cc1cccc(OCCN2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000020255028 1066209613 /nfs/dbraw/zinc/20/96/13/1066209613.db2.gz DZSUHIUYXKEVFD-HSZRJFAPSA-N 0 3 508.619 1.891 50 0 KDAAHN O=C(NCCCN1CCc2ccccc2C1)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000020533039 553670589 /nfs/dbraw/zinc/67/05/89/553670589.db2.gz DBEDRUPSHWVYRP-HSZRJFAPSA-N 0 3 506.669 1.347 50 0 KDAAHN O=C(NCCCN1CCc2ccccc2C1)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000020533040 553670628 /nfs/dbraw/zinc/67/06/28/553670628.db2.gz DBEDRUPSHWVYRP-QHCPKHFHSA-N 0 3 506.669 1.347 50 0 KDAAHN CCN1CCN(Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N4CCC5(CC4)OCCO5)C3)cc2)CC1 ZINC000020533041 553670683 /nfs/dbraw/zinc/67/06/83/553670683.db2.gz MRLJLLCKSNOSPC-HSZRJFAPSA-N 0 3 535.711 1.558 50 0 KDAAHN CCN1CCN(Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N4CCC5(CC4)OCCO5)C3)cc2)CC1 ZINC000020533042 553670673 /nfs/dbraw/zinc/67/06/73/553670673.db2.gz MRLJLLCKSNOSPC-QHCPKHFHSA-N 0 3 535.711 1.558 50 0 KDAAHN CC1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCN(Cc4ccccc4)CC3)C2)CC1 ZINC000020533137 553670761 /nfs/dbraw/zinc/67/07/61/553670761.db2.gz ZHYVMISRCCNQFG-RUZDIDTESA-N 0 3 505.729 1.999 50 0 KDAAHN CC1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCN(Cc4ccccc4)CC3)C2)CC1 ZINC000020533138 553670636 /nfs/dbraw/zinc/67/06/36/553670636.db2.gz ZHYVMISRCCNQFG-VWLOTQADSA-N 0 3 505.729 1.999 50 0 KDAAHN CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCN4CCN(CC)CC4)cc3)c(=O)c2cc1OCC ZINC000020616832 553680085 /nfs/dbraw/zinc/68/00/85/553680085.db2.gz ULTLIPPTUGCZKT-UHFFFAOYSA-N 0 3 523.634 1.903 50 0 KDAAHN CCCN1CCN(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1 ZINC000020683794 553688622 /nfs/dbraw/zinc/68/86/22/553688622.db2.gz PKTYQBBGZSAGPC-UHFFFAOYSA-N 0 3 503.669 1.850 50 0 KDAAHN CCN1CCN(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc32)CC1 ZINC000020686695 553689398 /nfs/dbraw/zinc/68/93/98/553689398.db2.gz KYXCANCVFJMWBM-IBGZPJMESA-N 0 3 503.669 1.849 50 0 KDAAHN CCN1CCN(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc32)CC1 ZINC000020686701 553689209 /nfs/dbraw/zinc/68/92/09/553689209.db2.gz KYXCANCVFJMWBM-LJQANCHMSA-N 0 3 503.669 1.849 50 0 KDAAHN C[C@@H]1CCC[C@@H](C)N1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000020687408 553689275 /nfs/dbraw/zinc/68/92/75/553689275.db2.gz LBISQKJPTYNEDW-QZTJIDSGSA-N 0 3 510.682 1.525 50 0 KDAAHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000020760206 553695488 /nfs/dbraw/zinc/69/54/88/553695488.db2.gz MKXVCWDPNXXPEY-UHFFFAOYSA-N 0 3 526.663 1.948 50 0 KDAAHN COc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCN(Cc5ccccc5)CC4)ncn3n2)cc1 ZINC000021017814 553705649 /nfs/dbraw/zinc/70/56/49/553705649.db2.gz IXFZAIVEVDGEHK-UHFFFAOYSA-N 0 3 515.618 1.891 50 0 KDAAHN CCCCN1C(=O)c2cc(C(=O)NCCN3CCN(CC)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021531069 553710535 /nfs/dbraw/zinc/71/05/35/553710535.db2.gz LLSOUYNVJXRABT-SANMLTNESA-N 0 3 501.676 1.324 50 0 KDAAHN CCCCN1C(=O)c2cc(C(=O)NCCN3CCN(CC)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021531071 553710379 /nfs/dbraw/zinc/71/03/79/553710379.db2.gz LLSOUYNVJXRABT-AREMUKBSSA-N 0 3 501.676 1.324 50 0 KDAAHN CCCN1CCN(CCCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccccc2)N(C)C3=O)CC1 ZINC000021876273 553718831 /nfs/dbraw/zinc/71/88/31/553718831.db2.gz SMHACLCQNYZSSL-HHHXNRCGSA-N 0 3 509.655 1.191 50 0 KDAAHN CCCN1CCN(CCCNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccccc2)N(C)C3=O)CC1 ZINC000021876276 553718850 /nfs/dbraw/zinc/71/88/50/553718850.db2.gz SMHACLCQNYZSSL-MHZLTWQESA-N 0 3 509.655 1.191 50 0 KDAAHN CCCN1CCN(CCCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NCc2ccc(F)cc2)N(C)C3=O)CC1 ZINC000021876799 553719119 /nfs/dbraw/zinc/71/91/19/553719119.db2.gz UUFCBCPPPYVVEK-HHHXNRCGSA-N 0 3 527.645 1.330 50 0 KDAAHN CCCN1CCN(CCCNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccc(F)cc2)N(C)C3=O)CC1 ZINC000021876802 553719144 /nfs/dbraw/zinc/71/91/44/553719144.db2.gz UUFCBCPPPYVVEK-MHZLTWQESA-N 0 3 527.645 1.330 50 0 KDAAHN CCCN1CCN(CCCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NC2CCCC2)N(CC)C3=O)CC1 ZINC000021877554 553719683 /nfs/dbraw/zinc/71/96/83/553719683.db2.gz HIZYACGHOVGLGG-AREMUKBSSA-N 0 3 501.676 1.324 50 0 KDAAHN CCCN1CCN(CCCNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NC2CCCC2)N(CC)C3=O)CC1 ZINC000021877556 553719720 /nfs/dbraw/zinc/71/97/20/553719720.db2.gz HIZYACGHOVGLGG-SANMLTNESA-N 0 3 501.676 1.324 50 0 KDAAHN CCN1CCN(CCCNC(=O)c2sc3ncn(CC(=O)N4CCCC[C@@H]4C)c(=O)c3c2C)CC1 ZINC000022810594 553751441 /nfs/dbraw/zinc/75/14/41/553751441.db2.gz YFJMWXBADOJKNF-SFHVURJKSA-N 0 3 502.685 1.925 50 0 KDAAHN CCN1CCN(CCCNC(=O)c2sc3ncn(CC(=O)N4CCCC[C@H]4C)c(=O)c3c2C)CC1 ZINC000022810601 553751446 /nfs/dbraw/zinc/75/14/46/553751446.db2.gz YFJMWXBADOJKNF-GOSISDBHSA-N 0 3 502.685 1.925 50 0 KDAAHN CCCN1CCN(CCCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NC2CCCC2)N(CCC)C3=O)CC1 ZINC000022937072 553768171 /nfs/dbraw/zinc/76/81/71/553768171.db2.gz PWRGEINSHPCSDW-HHHXNRCGSA-N 0 3 515.703 1.714 50 0 KDAAHN CCCN1CCN(CCCNC(=O)c2cc3n(n2)C[C@@](C)(C(=O)NC2CCCC2)N(CCC)C3=O)CC1 ZINC000022937074 553768152 /nfs/dbraw/zinc/76/81/52/553768152.db2.gz PWRGEINSHPCSDW-MHZLTWQESA-N 0 3 515.703 1.714 50 0 KDAAHN CCCCN1C(=O)c2cc(C(=O)NCCCN3CCN(CC)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000022937077 553768129 /nfs/dbraw/zinc/76/81/29/553768129.db2.gz VDWDXSCGMDNLCD-MHZLTWQESA-N 0 3 515.703 1.714 50 0 KDAAHN CCCCN1C(=O)c2cc(C(=O)NCCCN3CCN(CC)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000022937080 553768193 /nfs/dbraw/zinc/76/81/93/553768193.db2.gz VDWDXSCGMDNLCD-HHHXNRCGSA-N 0 3 515.703 1.714 50 0 KDAAHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000022947461 553768459 /nfs/dbraw/zinc/76/84/59/553768459.db2.gz NJVOYKMQEQLAAE-UHFFFAOYSA-N 0 3 549.738 1.106 50 0 KDAAHN COc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(CN(C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000023337609 1066208825 /nfs/dbraw/zinc/20/88/25/1066208825.db2.gz OKZYGSKYPSKZBP-QFIPXVFZSA-N 0 3 516.664 1.791 50 0 KDAAHN COc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(CN(C)C[C@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000023337611 1066208874 /nfs/dbraw/zinc/20/88/74/1066208874.db2.gz OKZYGSKYPSKZBP-JOCHJYFZSA-N 0 3 516.664 1.791 50 0 KDAAHN CC(=O)Oc1c(C)cc(OC[C@@H](O)CNCCNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c1C ZINC000025584643 553811964 /nfs/dbraw/zinc/81/19/64/553811964.db2.gz JHLRZWKSYPVVOX-SFHVURJKSA-N 0 3 528.027 1.597 50 0 KDAAHN CC(=O)Oc1c(C)cc(OC[C@H](O)CNCCNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c1C ZINC000025584651 553811975 /nfs/dbraw/zinc/81/19/75/553811975.db2.gz JHLRZWKSYPVVOX-GOSISDBHSA-N 0 3 528.027 1.597 50 0 KDAAHN O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCN1CCC(Cc2ccccc2)CC1 ZINC000029748671 553849811 /nfs/dbraw/zinc/84/98/11/553849811.db2.gz QPCJVTNPNFDKLO-UHFFFAOYSA-N 0 3 556.685 1.504 50 0 KDAAHN NS(=O)(=O)c1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)cc1 ZINC000029749106 553851007 /nfs/dbraw/zinc/85/10/07/553851007.db2.gz ICTPYWITSAXRQS-QFIPXVFZSA-N 0 3 594.675 1.684 50 0 KDAAHN NS(=O)(=O)c1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)cc1 ZINC000029749109 553851088 /nfs/dbraw/zinc/85/10/88/553851088.db2.gz ICTPYWITSAXRQS-JOCHJYFZSA-N 0 3 594.675 1.684 50 0 KDAAHN O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@@H](C(=O)NCCN3CCCCC3)C2)s1 ZINC000033024769 553889214 /nfs/dbraw/zinc/88/92/14/553889214.db2.gz YOQHIYGHHYJGFL-MRXNPFEDSA-N 0 3 514.608 1.973 50 0 KDAAHN O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@H](C(=O)NCCN3CCCCC3)C2)s1 ZINC000033024770 553889229 /nfs/dbraw/zinc/88/92/29/553889229.db2.gz YOQHIYGHHYJGFL-INIZCTEOSA-N 0 3 514.608 1.973 50 0 KDAAHN O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@@H](C(=O)NCCN3CCCC3)C2)s1 ZINC000033024787 553889297 /nfs/dbraw/zinc/88/92/97/553889297.db2.gz OVOHTVMRCOYTTR-OAHLLOKOSA-N 0 3 500.581 1.583 50 0 KDAAHN O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@H](C(=O)NCCN3CCCC3)C2)s1 ZINC000033024788 553889283 /nfs/dbraw/zinc/88/92/83/553889283.db2.gz OVOHTVMRCOYTTR-HNNXBMFYSA-N 0 3 500.581 1.583 50 0 KDAAHN COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCCN(C)CC3)ccc2N2CC[NH2+]CC2)cc1OC ZINC000033033248 553892170 /nfs/dbraw/zinc/89/21/70/553892170.db2.gz BTKFWHIOKHNXSE-UHFFFAOYSA-N 0 3 517.652 1.692 50 0 KDAAHN CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)c2)CC1 ZINC000033033250 553892132 /nfs/dbraw/zinc/89/21/32/553892132.db2.gz XMGCJBKBNURYBT-UHFFFAOYSA-N 0 3 517.652 1.692 50 0 KDAAHN CCN(CCN(C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000033264020 553916939 /nfs/dbraw/zinc/91/69/39/553916939.db2.gz QYHXGVQYUZYQNM-UHFFFAOYSA-N 0 3 519.668 1.938 50 0 KDAAHN Cc1sc2ncn(CC(=O)NCCCN3CCc4ccccc4C3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1 ZINC000033356836 553944830 /nfs/dbraw/zinc/94/48/30/553944830.db2.gz SJTOXKUQPDRSSG-UHFFFAOYSA-N 0 3 622.777 1.632 50 0 KDAAHN O=C(c1coc(CN2CCN(C[C@H](O)CN3CCCCC3)CC2)n1)N1CCN(c2ccc(F)cc2)CC1 ZINC000034677716 553983545 /nfs/dbraw/zinc/98/35/45/553983545.db2.gz WFFKWABOPLRUDP-XMMPIXPASA-N 0 3 514.646 1.741 50 0 KDAAHN O=C(c1coc(CN2CCN(C[C@@H](O)CN3CCCCC3)CC2)n1)N1CCN(c2ccc(F)cc2)CC1 ZINC000034677717 553983550 /nfs/dbraw/zinc/98/35/50/553983550.db2.gz WFFKWABOPLRUDP-DEOSSOPVSA-N 0 3 514.646 1.741 50 0 KDAAHN COc1cccc(N2CCN(C(=O)c3coc(CN4CCN(C[C@H](O)CN5CCCCC5)CC4)n3)CC2)c1 ZINC000034677762 553983630 /nfs/dbraw/zinc/98/36/30/553983630.db2.gz PDWSLAFTIJXSIA-XMMPIXPASA-N 0 3 526.682 1.610 50 0 KDAAHN COc1cccc(N2CCN(C(=O)c3coc(CN4CCN(C[C@@H](O)CN5CCCCC5)CC4)n3)CC2)c1 ZINC000034677763 553983665 /nfs/dbraw/zinc/98/36/65/553983665.db2.gz PDWSLAFTIJXSIA-DEOSSOPVSA-N 0 3 526.682 1.610 50 0 KDAAHN O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCCN(C[C@H](O)CN3CCOCC3)CC2)nc1 ZINC000034682240 553985649 /nfs/dbraw/zinc/98/56/49/553985649.db2.gz FXBOOXHXIXVVCB-QFIPXVFZSA-N 0 3 504.031 1.958 50 0 KDAAHN COc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCCN(C)C)N3C(=O)c2ccc(F)cc2)c1 ZINC000035981950 554118149 /nfs/dbraw/zinc/11/81/49/554118149.db2.gz DEUWWRKIYVAHTA-QHCPKHFHSA-N 0 3 512.582 1.986 50 0 KDAAHN COc1cccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCCN(C)C)N3C(=O)c2ccc(F)cc2)c1 ZINC000035981951 554118006 /nfs/dbraw/zinc/11/80/06/554118006.db2.gz DEUWWRKIYVAHTA-HSZRJFAPSA-N 0 3 512.582 1.986 50 0 KDAAHN COc1ccc(C(=O)N2[C@H](C(=O)NCCN(C)C)COC23CCN(C(=O)c2ccc(OC)cc2)CC3)cc1 ZINC000035986388 554119070 /nfs/dbraw/zinc/11/90/70/554119070.db2.gz ORMYOXSIVQDVHO-DEOSSOPVSA-N 0 3 524.618 1.855 50 0 KDAAHN COc1ccc(C(=O)N2[C@@H](C(=O)NCCN(C)C)COC23CCN(C(=O)c2ccc(OC)cc2)CC3)cc1 ZINC000035986389 554119062 /nfs/dbraw/zinc/11/90/62/554119062.db2.gz ORMYOXSIVQDVHO-XMMPIXPASA-N 0 3 524.618 1.855 50 0 KDAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)COC ZINC000036072872 554170837 /nfs/dbraw/zinc/17/08/37/554170837.db2.gz YZDHQSDVPSZQJM-UHFFFAOYSA-N 0 3 528.654 1.626 50 0 KDAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)COC ZINC000036083295 554175147 /nfs/dbraw/zinc/17/51/47/554175147.db2.gz CLMHTTCOYQUTGM-UHFFFAOYSA-N 0 3 528.654 1.626 50 0 KDAAHN COCCN(CCC(=O)NCCN1CCCC1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037577274 554252213 /nfs/dbraw/zinc/25/22/13/554252213.db2.gz MRHAOJQBILZIIB-UHFFFAOYSA-N 0 3 510.639 1.620 50 0 KDAAHN CCN1CCN(CCCNC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc32)CC1 ZINC000038147098 554270200 /nfs/dbraw/zinc/27/02/00/554270200.db2.gz YHMSZDFFULVDPG-UHFFFAOYSA-N 0 3 536.633 1.277 50 0 KDAAHN COc1ccc(CNC(=O)[C@@H](N)CCCNC(=N)NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)cc1 ZINC000039946818 554281600 /nfs/dbraw/zinc/28/16/00/554281600.db2.gz QLUNOGHYJINXST-FQEVSTJZSA-N 0 3 505.641 1.856 50 0 KDAAHN CCN1CCN(CCNC(=O)c2cnn3c2n(CC)c2c(c3=O)CN(Cc3ccc(OC)cc3)CC2)CC1 ZINC000065330869 554526618 /nfs/dbraw/zinc/52/66/18/554526618.db2.gz ZFGVZXBFVBYXJC-UHFFFAOYSA-N 0 3 521.666 1.450 50 0 KDAAHN CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)OCCN3CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070665544 553596610 /nfs/dbraw/zinc/59/66/10/553596610.db2.gz BDUNELQYTLRTRJ-JBMSBTKCSA-N 0 3 579.599 1.791 50 0 biogenic KDAAHN CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)OCCN3CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070665546 553596631 /nfs/dbraw/zinc/59/66/31/553596631.db2.gz BDUNELQYTLRTRJ-CBNWRBMVSA-N 0 3 579.599 1.791 50 0 biogenic KDAAHN CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)[C@H]1[C@@H]2O ZINC000070665981 553597414 /nfs/dbraw/zinc/59/74/14/553597414.db2.gz XNZOOKULEFZSKF-VSLJHXCZSA-N 0 3 556.656 1.716 50 0 biogenic KDAAHN CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)[C@H]1[C@@H]2O ZINC000070665982 553597456 /nfs/dbraw/zinc/59/74/56/553597456.db2.gz XNZOOKULEFZSKF-XBGDGDIBSA-N 0 3 556.656 1.716 50 0 biogenic KDAAHN CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)[C@H]1[C@@H]2O ZINC000070665983 553597502 /nfs/dbraw/zinc/59/75/02/553597502.db2.gz XNZOOKULEFZSKF-ZMQRZERRSA-N 0 3 556.656 1.716 50 0 biogenic KDAAHN CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)[C@H]1[C@@H]2O ZINC000070665984 553597396 /nfs/dbraw/zinc/59/73/96/553597396.db2.gz XNZOOKULEFZSKF-WRZGNNGBSA-N 0 3 556.656 1.716 50 0 biogenic KDAAHN COc1cc(CC2(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1[O-] ZINC000070670202 553601016 /nfs/dbraw/zinc/60/10/16/553601016.db2.gz KPTJPGDTFBINCW-SJORKVTESA-N 0 3 620.444 1.866 50 0 KDAAHN COc1cc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1[O-] ZINC000070670202 553601015 /nfs/dbraw/zinc/60/10/15/553601015.db2.gz KPTJPGDTFBINCW-SJORKVTESA-N 0 3 620.444 1.866 50 0 KDAAHN Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(c2ccccn2)CC1 ZINC000079193569 553668973 /nfs/dbraw/zinc/66/89/73/553668973.db2.gz IWNVLOSZNKBTGM-RTWAWAEBSA-N 0 3 502.619 1.589 50 0 biogenic KDAAHN Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(C2CCOCC2)CC1 ZINC000085876277 553688846 /nfs/dbraw/zinc/68/88/46/553688846.db2.gz DCAIZWUCMICCSY-RTWAWAEBSA-N 0 3 509.651 1.169 50 0 biogenic KDAAHN Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000085876580 553688799 /nfs/dbraw/zinc/68/87/99/553688799.db2.gz CMIMSNSYFZLOCQ-PKTZIBPZSA-N 0 3 559.667 1.918 50 0 biogenic KDAAHN Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCn2c(nnc2C(F)(F)F)C1 ZINC000085876776 553688819 /nfs/dbraw/zinc/68/88/19/553688819.db2.gz KWMICOCFBPSRPP-CVEARBPZSA-N 0 3 531.539 1.498 50 0 biogenic KDAAHN COc1ccc(S(=O)(=O)N2CCN(Cc3c(O)c(=O)cc(CN4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)cc1 ZINC000085877480 553689427 /nfs/dbraw/zinc/68/94/27/553689427.db2.gz UEDOHPILCAUWCE-YADHBBJMSA-N 0 3 595.722 1.387 50 0 biogenic KDAAHN COc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCCN(C)C)N3C(=O)c2ccc(F)cc2)cc1OC ZINC000098014655 554091764 /nfs/dbraw/zinc/09/17/64/554091764.db2.gz SYXCMTJJHHLBLD-QFIPXVFZSA-N 0 3 542.608 1.994 50 0 KDAAHN COc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCCN(C)C)N3C(=O)c2ccc(F)cc2)cc1OC ZINC000098014656 554091824 /nfs/dbraw/zinc/09/18/24/554091824.db2.gz SYXCMTJJHHLBLD-JOCHJYFZSA-N 0 3 542.608 1.994 50 0 KDAAHN OCC(CO)(CO)NC[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048115 554159465 /nfs/dbraw/zinc/15/94/65/554159465.db2.gz QFUNDOVMQXMILT-CQSZACIVSA-N 0 3 596.203 1.670 50 0 KDAAHN OCC(CO)(CO)NC[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048116 554159515 /nfs/dbraw/zinc/15/95/15/554159515.db2.gz QFUNDOVMQXMILT-AWEZNQCLSA-N 0 3 596.203 1.670 50 0 KDAAHN CCOC(=O)CCN1CCN(CCC(=O)OCC)CCN(CCC(=O)OCC)CCN(CCC(=O)OCC)CC1 ZINC000100010887 554181034 /nfs/dbraw/zinc/18/10/34/554181034.db2.gz YBLYQSYLMCAUFO-UHFFFAOYSA-N 0 3 572.744 1.021 50 0 KDAAHN Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1 ZINC000100957070 554540184 /nfs/dbraw/zinc/54/01/84/554540184.db2.gz JVUXYVWLRKQDDA-UHFFFAOYSA-N 0 3 542.447 1.652 50 0 KDAAHN COc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(CN(C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1OC ZINC000101152425 1066204489 /nfs/dbraw/zinc/20/44/89/1066204489.db2.gz MCUFXRCDHYMQDS-QFIPXVFZSA-N 0 3 546.690 1.800 50 0 KDAAHN COc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(CN(C)C[C@H]4CCC(=O)N4)c3)CC2)cc1OC ZINC000101152428 1066204463 /nfs/dbraw/zinc/20/44/63/1066204463.db2.gz MCUFXRCDHYMQDS-JOCHJYFZSA-N 0 3 546.690 1.800 50 0 KDAAHN COc1ccc(OC)c(S(=O)(=O)N2CCN(CCOc3cccc(CN(C)C[C@@H]4CCC(=O)N4)c3)CC2)c1 ZINC000101153567 554657992 /nfs/dbraw/zinc/65/79/92/554657992.db2.gz BFYQCVVOTOVYFC-QFIPXVFZSA-N 0 3 546.690 1.800 50 0 KDAAHN COc1ccc(OC)c(S(=O)(=O)N2CCN(CCOc3cccc(CN(C)C[C@H]4CCC(=O)N4)c3)CC2)c1 ZINC000101153569 554658029 /nfs/dbraw/zinc/65/80/29/554658029.db2.gz BFYQCVVOTOVYFC-JOCHJYFZSA-N 0 3 546.690 1.800 50 0 KDAAHN NC(=O)C1(N2CCCCC2)CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1 ZINC000101356560 554740297 /nfs/dbraw/zinc/74/02/97/554740297.db2.gz KGLHGFMDOSEMAT-UHFFFAOYSA-N 0 3 537.577 1.124 50 0 KDAAHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000101513181 554793425 /nfs/dbraw/zinc/79/34/25/554793425.db2.gz PMVCFQMMANPDDU-RUZDIDTESA-N 0 3 549.738 1.106 50 0 KDAAHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000101513183 554793361 /nfs/dbraw/zinc/79/33/61/554793361.db2.gz PMVCFQMMANPDDU-VWLOTQADSA-N 0 3 549.738 1.106 50 0 KDAAHN COC(=O)c1sccc1S(=O)(=O)N1CCN(CCOc2cccc(CN(C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000102648397 1066208853 /nfs/dbraw/zinc/20/88/53/1066208853.db2.gz HHIHDPVAGUCPTJ-FQEVSTJZSA-N 0 3 550.703 1.630 50 0 KDAAHN COC(=O)c1sccc1S(=O)(=O)N1CCN(CCOc2cccc(CN(C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000102648399 1066208786 /nfs/dbraw/zinc/20/87/86/1066208786.db2.gz HHIHDPVAGUCPTJ-HXUWFJFHSA-N 0 3 550.703 1.630 50 0 KDAAHN Cc1nn(CC(=O)N2CCCC2)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C3CCCCC3)CC2)CC1 ZINC000102696787 555011386 /nfs/dbraw/zinc/01/13/86/555011386.db2.gz BOALAFHXBLSAQM-UHFFFAOYSA-N 0 3 548.754 2.000 50 0 KDAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O ZINC000102740980 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CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CCN(Cc1ccccn1)CC2 ZINC000952855870 1066358407 /nfs/dbraw/zinc/35/84/07/1066358407.db2.gz JWRILISFLPDDEF-JPBZRQQJSA-N 0 3 636.794 1.268 50 0 KDAAHN Cc1nc(CN2CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)Cc3cccc(c3)OCC(=O)NCCC2)c2ccccn12 ZINC000952855894 1066358468 /nfs/dbraw/zinc/35/84/68/1066358468.db2.gz NRCFBMTVQZXGRB-TVYLWUJTSA-N 0 3 677.847 1.879 50 0 KDAAHN CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CCN(CCn1c3ccccc3oc1=O)CC2 ZINC000952856357 1066360830 /nfs/dbraw/zinc/36/08/30/1066360830.db2.gz ZVNBARITADOFEE-NKBCUSNNSA-N 0 3 706.841 1.281 50 0 KDAAHN O=C(CN1CC[C@@]23c4ccccc4N(CC(=O)NCCCOc4cccc(c4)[C@H]12)C3=O)N1CCOCC1 ZINC000952856386 1066360742 /nfs/dbraw/zinc/36/07/42/1066360742.db2.gz BAWXXBGNNTXOSN-XTEPFMGCSA-N 0 3 504.587 1.476 50 0 KDAAHN COc1ccc2cc1OCc1cn(nn1)CCCN(Cc1c[nH]c(C)n1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952856443 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NCC(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3ccc(cc3)CCC(=O)N(CCCO)CC(=O)N[C@H]2C1 ZINC000952857357 1066365808 /nfs/dbraw/zinc/36/58/08/1066365808.db2.gz SFPMCEHHURDWDZ-DQEYMECFSA-N 0 3 524.618 1.197 50 0 KDAAHN COc1ccc2cc1OCc1cn(nn1)CCCN(Cc1cnc(N(C)C)nc1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952857483 1066366342 /nfs/dbraw/zinc/36/63/42/1066366342.db2.gz ZPTOYTGHPWFYTC-HAFIXEQPSA-N 0 3 708.865 1.534 50 0 KDAAHN COc1cc2ccc1OCC(=O)NCCCN(Cc1ccc(CN(C)S(C)(=O)=O)o1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CC2 ZINC000952857566 1066366871 /nfs/dbraw/zinc/36/68/71/1066366871.db2.gz XNXJLVXCATXCJP-ZDROYHPOSA-N 0 3 778.970 1.306 50 0 KDAAHN COc1cc2c(cc1CN1C[C@@H]3CC(=O)NCCN(C)C(=O)c4cccn(c4=O)Cc4cn(nn4)[C@@H]3C1)CCC2 ZINC000952857811 1066368423 /nfs/dbraw/zinc/36/84/23/1066368423.db2.gz VBSUMBRTJJIQSP-SQJMNOBHSA-N 0 3 545.644 1.250 50 0 KDAAHN CCC[C@H](N)C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(OC)c2OCCCn2cc(nn2)CC1 ZINC000952857827 1066368324 /nfs/dbraw/zinc/36/83/24/1066368324.db2.gz PTPALTRETPKANK-UIOOFZCWSA-N 0 3 591.713 1.725 50 0 KDAAHN CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCN(C3CCCCC3)CC2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O ZINC000952861503 1066371363 /nfs/dbraw/zinc/37/13/63/1066371363.db2.gz BYJGVSKTSFBDIT-PUHZADGKSA-N 0 3 638.810 1.220 50 0 KDAAHN N[C@H](C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O)C1CCCCC1 ZINC000952861647 1066371630 /nfs/dbraw/zinc/37/16/30/1066371630.db2.gz GLYCPOAIHYJCTC-DQEYMECFSA-N 0 3 535.693 1.584 50 0 KDAAHN NC(=O)COc1cccc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c1 ZINC000952861777 1066372113 /nfs/dbraw/zinc/37/21/13/1066372113.db2.gz GXWLWDVMSQZSCF-SANMLTNESA-N 0 3 559.671 1.215 50 0 KDAAHN CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(Cc2ccccn2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952862256 1066373588 /nfs/dbraw/zinc/37/35/88/1066373588.db2.gz HSMNNFZHFZGZSI-HAFIXEQPSA-N 0 3 624.783 1.318 50 0 KDAAHN CN1CCNC(=O)C[C@H]2CN(Cc3cccc(OC(F)(F)F)c3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O ZINC000952862522 1066374521 /nfs/dbraw/zinc/37/45/21/1066374521.db2.gz OWRGKUCVBYRKMW-PGRDOPGGSA-N 0 3 559.549 1.652 50 0 KDAAHN COCCN1CC(=O)N[C@@H](C(=O)N2CCCN(C(C)C)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O ZINC000952862786 1066376021 /nfs/dbraw/zinc/37/60/21/1066376021.db2.gz DUOFPBIYJATVCW-IZZNHLLZSA-N 0 3 573.735 1.055 50 0 KDAAHN COCCN1CC(=O)N[C@H](C(=O)N2CCCN(C(C)C)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O ZINC000952862793 1066376189 /nfs/dbraw/zinc/37/61/89/1066376189.db2.gz DUOFPBIYJATVCW-UIOOFZCWSA-N 0 3 573.735 1.055 50 0 KDAAHN CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(Cc2ccc(Sc3nncn3C)o2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952862985 1066376769 /nfs/dbraw/zinc/37/67/69/1066376769.db2.gz PSOFUPNLZHVESZ-OJDZNQKVSA-N 0 3 726.901 1.796 50 0 KDAAHN CC[C@H](N)C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CC1 ZINC000952863074 1066377377 /nfs/dbraw/zinc/37/73/77/1066377377.db2.gz RYUHTSQZYAFCBZ-GSBZAIBZSA-N 0 3 646.793 1.006 50 0 KDAAHN COc1cc2ccc1OCC(=O)NCCCN(Cc1c(C)noc1C)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CC2 ZINC000952863478 1066378589 /nfs/dbraw/zinc/37/85/89/1066378589.db2.gz JWIINHOSFRIPEB-NJYCQMJSSA-N 0 3 686.851 1.926 50 0 KDAAHN C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C(=O)CN2CCCCCCC2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C ZINC000952863485 1066357257 /nfs/dbraw/zinc/35/72/57/1066357257.db2.gz WNTINJKCXRDLRG-MALMBIFMSA-N 0 3 671.843 1.994 50 0 KDAAHN CCCN1CCCN(C(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](CC(C)C)C(=O)N(CCOC)CC(=O)N2)CC1 ZINC000952863537 1066357219 /nfs/dbraw/zinc/35/72/19/1066357219.db2.gz WYJSIWCPQNAOKS-UIOOFZCWSA-N 0 3 573.735 1.057 50 0 KDAAHN Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CN3CCCN(C)CC3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952863770 1066381766 /nfs/dbraw/zinc/38/17/66/1066381766.db2.gz YJOAVVGHQRMNIZ-BDYUSTAISA-N 0 3 549.672 1.723 50 0 KDAAHN CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(Cc2cccnc2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952863978 1066382238 /nfs/dbraw/zinc/38/22/38/1066382238.db2.gz FFUIYUKSRNXZAA-HAFIXEQPSA-N 0 3 624.783 1.318 50 0 KDAAHN CC[C@H](C)[C@H](N)C(=O)N1CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(OC)c(c2)OCc2cn(nn2)CCC1 ZINC000952864236 1066383289 /nfs/dbraw/zinc/38/32/89/1066383289.db2.gz NEDBOOZIYJLTGY-CDFOMZAYSA-N 0 3 686.855 1.378 50 0 KDAAHN CSCC[C@H](N)C(=O)N1CCC2(Cc3cn(nn3)CCCOc3ccc(cc3)CCNC2=O)CC1 ZINC000952864918 1066386233 /nfs/dbraw/zinc/38/62/33/1066386233.db2.gz RBAPBXMDNDMSFB-QFIPXVFZSA-N 0 3 500.669 1.651 50 0 KDAAHN CCN1CCC[C@H]1C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952865058 1066386579 /nfs/dbraw/zinc/38/65/79/1066386579.db2.gz OGGBNUVCEAWLDG-ZEQRLZLVSA-N 0 3 521.666 1.161 50 0 KDAAHN COCCN1CC(=O)N[C@H]2CN(C3CCOCC3)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O ZINC000952865385 1066388354 /nfs/dbraw/zinc/38/83/54/1066388354.db2.gz POSVCQLUZJXRLU-DQEYMECFSA-N 0 3 510.591 1.841 50 0 KDAAHN COCCN1CC(=O)N[C@H](C(=O)N2CCN(C3CCCCC3)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O ZINC000952865620 1066389254 /nfs/dbraw/zinc/38/92/54/1066389254.db2.gz TUTXPVVUOICWKF-NSOVKSMOSA-N 0 3 599.773 1.589 50 0 KDAAHN COc1ccc2cc1OCc1cn(nn1)CCCN(Cc1c(C)cnn1C)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952865957 1066390851 /nfs/dbraw/zinc/39/08/51/1066390851.db2.gz ZVFDGVTZZKKHAO-LYFPGCHRSA-N 0 3 681.839 1.720 50 0 KDAAHN COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)C3(O)CCN(C)CC3)C[C@@H]1OCc1cccc(c1)O2 ZINC000952866065 1066391157 /nfs/dbraw/zinc/39/11/57/1066391157.db2.gz YOJYPOXAKWMVEO-NSOVKSMOSA-N 0 3 625.723 1.490 50 0 KDAAHN COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)CN3CCCN(C)CC3)C[C@@H]1OCc1cccc(c1)O2 ZINC000952869342 1066380249 /nfs/dbraw/zinc/38/02/49/1066380249.db2.gz HMNDTPFSHHGDLH-KYJUHHDHSA-N 0 3 638.766 1.670 50 0 KDAAHN CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CCN(Cc1cccnc1)CC2 ZINC000952869615 1066380685 /nfs/dbraw/zinc/38/06/85/1066380685.db2.gz WSLDRUAYRCBWFD-JPBZRQQJSA-N 0 3 636.794 1.268 50 0 KDAAHN COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@@H](N)CCSC)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952869956 1066380588 /nfs/dbraw/zinc/38/05/88/1066380588.db2.gz RACSEAJOMWVYJY-UIOOFZCWSA-N 0 3 623.780 1.678 50 0 KDAAHN Cc1nc(CN2CCCCN(C)C(=O)[C@H](C)NC(=O)COc3cc(O)cc(c3)C(=O)NCCC2)c[nH]1 ZINC000952969219 1066391839 /nfs/dbraw/zinc/39/18/39/1066391839.db2.gz ILAVXVKFPXFXFE-KRWDZBQOSA-N 0 3 500.600 1.182 50 0 KDAAHN CCCN1CCCN(C(=O)[C@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](CC(C)C)C(=O)N(CCOC)CC(=O)N2)CC1 ZINC000952979127 1066393013 /nfs/dbraw/zinc/39/30/13/1066393013.db2.gz WYJSIWCPQNAOKS-IZZNHLLZSA-N 0 3 573.735 1.057 50 0 KDAAHN