smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)c([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000001108602 551610786 /nfs/dbraw/zinc/61/07/86/551610786.db2.gz OXDLHELFSXISDD-SANMLTNESA-N 0 3 534.613 3.737 50 30 KHEAHN COc1cc(OC)c([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000001108603 551610732 /nfs/dbraw/zinc/61/07/32/551610732.db2.gz OXDLHELFSXISDD-AREMUKBSSA-N 0 3 534.613 3.737 50 30 KHEAHN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1 ZINC000004177794 552445654 /nfs/dbraw/zinc/44/56/54/552445654.db2.gz QKJJMYUKLWJNHH-UHFFFAOYSA-N 0 3 516.689 3.621 50 30 KHEAHN COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000008817563 553152814 /nfs/dbraw/zinc/15/28/14/553152814.db2.gz KVBSKADZQCTHDN-DEOSSOPVSA-N 0 3 504.587 3.728 50 30 KHEAHN COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000008817564 553152810 /nfs/dbraw/zinc/15/28/10/553152810.db2.gz KVBSKADZQCTHDN-XMMPIXPASA-N 0 3 504.587 3.728 50 30 KHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl ZINC000008818178 553153451 /nfs/dbraw/zinc/15/34/51/553153451.db2.gz OTOFMITZZRLNKI-HOGKFDNTSA-N 0 3 518.994 3.748 50 30 KHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008836582 553163175 /nfs/dbraw/zinc/16/31/75/553163175.db2.gz HKHDWGJMJHHCJK-JBCNATCCSA-N 0 3 503.393 3.840 50 30 KHEAHN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)C[C@H](C)O1 ZINC000008881799 553175834 /nfs/dbraw/zinc/17/58/34/553175834.db2.gz ACZWHSMOFIBEHC-IYBDPMFKSA-N 0 3 516.689 3.829 50 30 KHEAHN C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)C[C@H](C)O1 ZINC000008881805 553175943 /nfs/dbraw/zinc/17/59/43/553175943.db2.gz ACZWHSMOFIBEHC-HOTGVXAUSA-N 0 3 516.689 3.829 50 30 KHEAHN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)C[C@@H](C)O1 ZINC000008881809 553176115 /nfs/dbraw/zinc/17/61/15/553176115.db2.gz ACZWHSMOFIBEHC-HZPDHXFCSA-N 0 3 516.689 3.829 50 30 KHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008895559 553178172 /nfs/dbraw/zinc/17/81/72/553178172.db2.gz HKHDWGJMJHHCJK-MRJHHRETSA-N 0 3 503.393 3.840 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1 ZINC000008914152 553185721 /nfs/dbraw/zinc/18/57/21/553185721.db2.gz BGNOPJTUAGMSNM-JBCNATCCSA-N 0 3 501.377 3.594 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1 ZINC000008914153 553185725 /nfs/dbraw/zinc/18/57/25/553185725.db2.gz BGNOPJTUAGMSNM-MRJHHRETSA-N 0 3 501.377 3.594 50 30 KHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1OC ZINC000008922786 553190297 /nfs/dbraw/zinc/19/02/97/553190297.db2.gz IQGSWJIVDSDLAU-JBCNATCCSA-N 0 3 503.393 3.840 50 30 KHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1OC ZINC000008922790 553190303 /nfs/dbraw/zinc/19/03/03/553190303.db2.gz IQGSWJIVDSDLAU-MRJHHRETSA-N 0 3 503.393 3.840 50 30 KHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cc(OC)c(OC)c(OC)c3)oc21 ZINC000009008160 553198503 /nfs/dbraw/zinc/19/85/03/553198503.db2.gz YFEWFMIXWWBLBY-ZHHPLPSFSA-N 0 3 524.570 3.841 50 30 KHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cc(OC)c(OC)c(OC)c3)oc21 ZINC000009008161 553198547 /nfs/dbraw/zinc/19/85/47/553198547.db2.gz YFEWFMIXWWBLBY-AYWGPLOBSA-N 0 3 524.570 3.841 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000009008408 553198766 /nfs/dbraw/zinc/19/87/66/553198766.db2.gz PRDXFGDHCTWQQQ-ZHHPLPSFSA-N 0 3 506.555 3.992 50 30 KHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c1C ZINC000009008705 553198968 /nfs/dbraw/zinc/19/89/68/553198968.db2.gz IFFSMNNYHIPOMQ-FQEVSTJZSA-N 0 3 518.408 3.711 50 30 KHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c1C ZINC000009008706 553199221 /nfs/dbraw/zinc/19/92/21/553199221.db2.gz IFFSMNNYHIPOMQ-HXUWFJFHSA-N 0 3 518.408 3.711 50 30 KHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c1C ZINC000009041012 553202121 /nfs/dbraw/zinc/20/21/21/553202121.db2.gz QFKZFNZVBXGUEU-HXUWFJFHSA-N 0 3 518.408 3.711 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009045727 553203522 /nfs/dbraw/zinc/20/35/22/553203522.db2.gz RRJPDCDZEAOFHO-SBXHHDGASA-N 0 3 512.603 3.793 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000009070687 553207049 /nfs/dbraw/zinc/20/70/49/553207049.db2.gz PRDXFGDHCTWQQQ-AYWGPLOBSA-N 0 3 506.555 3.992 50 30 KHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c1C ZINC000009073738 553207353 /nfs/dbraw/zinc/20/73/53/553207353.db2.gz QFKZFNZVBXGUEU-FQEVSTJZSA-N 0 3 518.408 3.711 50 30 KHEAHN COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009123505 553212272 /nfs/dbraw/zinc/21/22/72/553212272.db2.gz WACXETGTFQRHBB-VWLOTQADSA-N 0 3 504.587 3.728 50 30 KHEAHN COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009123507 553212299 /nfs/dbraw/zinc/21/22/99/553212299.db2.gz WACXETGTFQRHBB-RUZDIDTESA-N 0 3 504.587 3.728 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009233357 553224301 /nfs/dbraw/zinc/22/43/01/553224301.db2.gz PLUGGPQQWXLMLX-NHFXJNLRSA-N 0 3 503.621 3.549 50 30 KHEAHN COc1cc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000009234538 553224980 /nfs/dbraw/zinc/22/49/80/553224980.db2.gz SSFXLMOJJOYFCM-QHCPKHFHSA-N 0 3 522.602 3.507 50 30 KHEAHN COc1cc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000009234543 553224894 /nfs/dbraw/zinc/22/48/94/553224894.db2.gz SSFXLMOJJOYFCM-HSZRJFAPSA-N 0 3 522.602 3.507 50 30 KHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23c2ccccc2N(CCC)C3=O)cc1 ZINC000009242487 553226253 /nfs/dbraw/zinc/22/62/53/553226253.db2.gz IGBVCBWAPGHPDI-YCRBRLKKSA-N 0 3 505.615 3.760 50 30 KHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23c2ccccc2N(CCC)C3=O)cc1 ZINC000009242488 553226293 /nfs/dbraw/zinc/22/62/93/553226293.db2.gz IGBVCBWAPGHPDI-QAMYEIQESA-N 0 3 505.615 3.760 50 30 KHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009244361 553227304 /nfs/dbraw/zinc/22/73/04/553227304.db2.gz JHCMADSLUGQTGS-NPJIAGGLSA-N 0 3 510.587 3.629 50 30 KHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009244362 553227341 /nfs/dbraw/zinc/22/73/41/553227341.db2.gz JHCMADSLUGQTGS-IUKMQXEJSA-N 0 3 510.587 3.629 50 30 KHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1OC ZINC000009270531 553230399 /nfs/dbraw/zinc/23/03/99/553230399.db2.gz QBSVMYOJEWWENT-JBCNATCCSA-N 0 3 503.393 3.840 50 30 KHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1OC ZINC000009270534 553230435 /nfs/dbraw/zinc/23/04/35/553230435.db2.gz QBSVMYOJEWWENT-MRJHHRETSA-N 0 3 503.393 3.840 50 30 KHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009271171 553230459 /nfs/dbraw/zinc/23/04/59/553230459.db2.gz JTKHMOKOBRNKGQ-VWLOTQADSA-N 0 3 504.587 3.728 50 30 KHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009271172 553230526 /nfs/dbraw/zinc/23/05/26/553230526.db2.gz JTKHMOKOBRNKGQ-RUZDIDTESA-N 0 3 504.587 3.728 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009274409 553232420 /nfs/dbraw/zinc/23/24/20/553232420.db2.gz PLUGGPQQWXLMLX-YDJIHCHBSA-N 0 3 503.621 3.549 50 30 KHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000009312247 553240113 /nfs/dbraw/zinc/24/01/13/553240113.db2.gz HPVJYIZRGXUFJG-NPJIAGGLSA-N 0 3 510.587 3.629 50 30 KHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000009312248 553240055 /nfs/dbraw/zinc/24/00/55/553240055.db2.gz HPVJYIZRGXUFJG-IUKMQXEJSA-N 0 3 510.587 3.629 50 30 KHEAHN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCCC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000009324596 553241700 /nfs/dbraw/zinc/24/17/00/553241700.db2.gz AEZJEJOKASGYDO-YCRBRLKKSA-N 0 3 503.599 3.536 50 30 KHEAHN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCCC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000009324597 553241688 /nfs/dbraw/zinc/24/16/88/553241688.db2.gz AEZJEJOKASGYDO-QAMYEIQESA-N 0 3 503.599 3.536 50 30 KHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000009350478 553245329 /nfs/dbraw/zinc/24/53/29/553245329.db2.gz DWRMXJBOBMPKSC-BFLOGMOSSA-N 0 3 506.599 3.957 50 30 KHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000009350479 553245363 /nfs/dbraw/zinc/24/53/63/553245363.db2.gz DWRMXJBOBMPKSC-PLWHFILJSA-N 0 3 506.599 3.957 50 30 KHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000009350480 553245312 /nfs/dbraw/zinc/24/53/12/553245312.db2.gz DWRMXJBOBMPKSC-XCSSDTEYSA-N 0 3 506.599 3.957 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Br)cc1 ZINC000009353415 553245498 /nfs/dbraw/zinc/24/54/98/553245498.db2.gz IIFDMAOMUUYXER-MRJHHRETSA-N 0 3 501.377 3.594 50 30 KHEAHN COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000009354331 553246034 /nfs/dbraw/zinc/24/60/34/553246034.db2.gz UYPSOMLCOGRYPC-DEOSSOPVSA-N 0 3 512.603 3.948 50 30 KHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000009354332 553246000 /nfs/dbraw/zinc/24/60/00/553246000.db2.gz UYPSOMLCOGRYPC-XMMPIXPASA-N 0 3 512.603 3.948 50 30 KHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O ZINC000009361334 553248893 /nfs/dbraw/zinc/24/88/93/553248893.db2.gz NUJNLHKDCSXRBZ-SSOJOUAXSA-N 0 3 503.555 3.979 50 30 KHEAHN CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O ZINC000009361335 553248855 /nfs/dbraw/zinc/24/88/55/553248855.db2.gz NUJNLHKDCSXRBZ-GKVSMKOHSA-N 0 3 503.555 3.979 50 30 KHEAHN CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O ZINC000009361336 553248923 /nfs/dbraw/zinc/24/89/23/553248923.db2.gz NUJNLHKDCSXRBZ-CRICUBBOSA-N 0 3 503.555 3.979 50 30 KHEAHN CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O ZINC000009361338 553248876 /nfs/dbraw/zinc/24/88/76/553248876.db2.gz NUJNLHKDCSXRBZ-NSYGIPOTSA-N 0 3 503.555 3.979 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Br)cc1 ZINC000009374651 553250893 /nfs/dbraw/zinc/25/08/93/553250893.db2.gz IIFDMAOMUUYXER-JBCNATCCSA-N 0 3 501.377 3.594 50 30 KHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000009413056 553258150 /nfs/dbraw/zinc/25/81/50/553258150.db2.gz DWRMXJBOBMPKSC-IOUQRVAPSA-N 0 3 506.599 3.957 50 30 KHEAHN C=CCn1cc(C(=O)NCCN(CCCC)CCCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000009731243 553302441 /nfs/dbraw/zinc/30/24/41/553302441.db2.gz UVWBKFYERKHBGS-UHFFFAOYSA-N 0 3 518.724 3.850 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000013597872 553477165 /nfs/dbraw/zinc/47/71/65/553477165.db2.gz AVXYFTBKULFSFX-XMMPIXPASA-N 0 3 512.603 3.950 50 30 KHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl ZINC000013689644 553485702 /nfs/dbraw/zinc/48/57/02/553485702.db2.gz LSAFJDIZBQLJHX-JOCHJYFZSA-N 0 3 518.994 3.904 50 30 KHEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000015934681 553542666 /nfs/dbraw/zinc/54/26/66/553542666.db2.gz KIRCESJJXSXZFT-XDHUDOTRSA-N 0 3 501.539 3.662 50 30 KHEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000015934682 553542613 /nfs/dbraw/zinc/54/26/13/553542613.db2.gz KIRCESJJXSXZFT-BXKMTCNYSA-N 0 3 501.539 3.662 50 30 KHEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000015934683 553542565 /nfs/dbraw/zinc/54/25/65/553542565.db2.gz KIRCESJJXSXZFT-OSPHWJPCSA-N 0 3 501.539 3.662 50 30 KHEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000015934684 553542595 /nfs/dbraw/zinc/54/25/95/553542595.db2.gz KIRCESJJXSXZFT-MZNJEOGPSA-N 0 3 501.539 3.662 50 30 KHEAHN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(Br)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000016735693 553578882 /nfs/dbraw/zinc/57/88/82/553578882.db2.gz KJMJDKKVYQOSRR-SANMLTNESA-N 0 3 524.415 3.666 50 30 KHEAHN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(Br)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000016735696 553578915 /nfs/dbraw/zinc/57/89/15/553578915.db2.gz KJMJDKKVYQOSRR-AREMUKBSSA-N 0 3 524.415 3.666 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000016742203 553580221 /nfs/dbraw/zinc/58/02/21/553580221.db2.gz CYEGMMIRGDEFJX-DEOSSOPVSA-N 0 3 527.687 3.764 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000016742204 553580208 /nfs/dbraw/zinc/58/02/08/553580208.db2.gz CYEGMMIRGDEFJX-XMMPIXPASA-N 0 3 527.687 3.764 50 30 KHEAHN CCc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000016806239 553583182 /nfs/dbraw/zinc/58/31/82/553583182.db2.gz PGLUDVPFLDPUAU-VWLOTQADSA-N 0 3 525.671 3.564 50 30 KHEAHN CCc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000016806241 553583193 /nfs/dbraw/zinc/58/31/93/553583193.db2.gz PGLUDVPFLDPUAU-RUZDIDTESA-N 0 3 525.671 3.564 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019938454 553637781 /nfs/dbraw/zinc/63/77/81/553637781.db2.gz MYIGIOVLNRYFEU-GKVSMKOHSA-N 0 3 524.614 3.956 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019938455 553637771 /nfs/dbraw/zinc/63/77/71/553637771.db2.gz MYIGIOVLNRYFEU-SSOJOUAXSA-N 0 3 524.614 3.956 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019938456 553637849 /nfs/dbraw/zinc/63/78/49/553637849.db2.gz MYIGIOVLNRYFEU-NSYGIPOTSA-N 0 3 524.614 3.956 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000019938457 553637863 /nfs/dbraw/zinc/63/78/63/553637863.db2.gz MYIGIOVLNRYFEU-CRICUBBOSA-N 0 3 524.614 3.956 50 30 KHEAHN COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000019958243 553648904 /nfs/dbraw/zinc/64/89/04/553648904.db2.gz CGVSRHFGKBDKAJ-FQEVSTJZSA-N 0 3 519.392 3.615 50 30 KHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000019958247 553648890 /nfs/dbraw/zinc/64/88/90/553648890.db2.gz CGVSRHFGKBDKAJ-HXUWFJFHSA-N 0 3 519.392 3.615 50 30 KHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN(C)C)[C@]23c2ccccc2N(CCC)C3=O)cc1 ZINC000020059200 553671695 /nfs/dbraw/zinc/67/16/95/553671695.db2.gz FVBHRTOTAWPNHF-GDLZYMKVSA-N 0 3 503.599 3.692 50 30 KHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN(C)C)[C@@]23c2ccccc2N(CCC)C3=O)cc1 ZINC000020059203 553671684 /nfs/dbraw/zinc/67/16/84/553671684.db2.gz FVBHRTOTAWPNHF-LJAQVGFWSA-N 0 3 503.599 3.692 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020102048 553687360 /nfs/dbraw/zinc/68/73/60/553687360.db2.gz AVXYFTBKULFSFX-DEOSSOPVSA-N 0 3 512.603 3.950 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020134253 553592616 /nfs/dbraw/zinc/59/26/16/553592616.db2.gz PNILKJFSCOSDJU-FQEVSTJZSA-N 0 3 503.621 3.706 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020134257 553592598 /nfs/dbraw/zinc/59/25/98/553592598.db2.gz PNILKJFSCOSDJU-HXUWFJFHSA-N 0 3 503.621 3.706 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020135515 553593440 /nfs/dbraw/zinc/59/34/40/553593440.db2.gz DMSAVMQTJKUUBW-DEOSSOPVSA-N 0 3 512.603 3.950 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020135520 553593564 /nfs/dbraw/zinc/59/35/64/553593564.db2.gz DMSAVMQTJKUUBW-XMMPIXPASA-N 0 3 512.603 3.950 50 30 KHEAHN COc1ccc(C(=O)Cc2nc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3[nH]c2=O)cc1OC ZINC000020177017 553602616 /nfs/dbraw/zinc/60/26/16/553602616.db2.gz VIEROCPUAHOMRX-MOHJPFBDSA-N 0 3 518.614 3.925 50 30 KHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1OC ZINC000020189597 553605324 /nfs/dbraw/zinc/60/53/24/553605324.db2.gz ZPKNFJBGWWWIMD-OAQYLSRUSA-N 0 3 503.393 3.996 50 30 KHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1OC ZINC000020189601 553605298 /nfs/dbraw/zinc/60/52/98/553605298.db2.gz ZPKNFJBGWWWIMD-NRFANRHFSA-N 0 3 503.393 3.996 50 30 KHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1OC ZINC000020190471 553605618 /nfs/dbraw/zinc/60/56/18/553605618.db2.gz XKICGQFJHPWEPT-OAQYLSRUSA-N 0 3 503.393 3.996 50 30 KHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1OC ZINC000020190476 553605584 /nfs/dbraw/zinc/60/55/84/553605584.db2.gz XKICGQFJHPWEPT-NRFANRHFSA-N 0 3 503.393 3.996 50 30 KHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl ZINC000020191997 553605840 /nfs/dbraw/zinc/60/58/40/553605840.db2.gz LSAFJDIZBQLJHX-QFIPXVFZSA-N 0 3 518.994 3.904 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Br)cc1 ZINC000020219326 553614801 /nfs/dbraw/zinc/61/48/01/553614801.db2.gz BENZDDKDWPFMDY-NRFANRHFSA-N 0 3 501.377 3.750 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Br)cc1 ZINC000020219327 553614754 /nfs/dbraw/zinc/61/47/54/553614754.db2.gz BENZDDKDWPFMDY-OAQYLSRUSA-N 0 3 501.377 3.750 50 30 KHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000020219349 553614787 /nfs/dbraw/zinc/61/47/87/553614787.db2.gz MLYLXNQLQBPSCM-VWLOTQADSA-N 0 3 510.587 3.785 50 30 KHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000020219350 553614845 /nfs/dbraw/zinc/61/48/45/553614845.db2.gz MLYLXNQLQBPSCM-RUZDIDTESA-N 0 3 510.587 3.785 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020219497 553615070 /nfs/dbraw/zinc/61/50/70/553615070.db2.gz VIZCADLNLBLTID-DEOSSOPVSA-N 0 3 522.602 3.589 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020219499 553615101 /nfs/dbraw/zinc/61/51/01/553615101.db2.gz VIZCADLNLBLTID-XMMPIXPASA-N 0 3 522.602 3.589 50 30 KHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cc(OC)c(OC)c(OC)c3)oc21 ZINC000020219511 553615134 /nfs/dbraw/zinc/61/51/34/553615134.db2.gz XLBZWORDSKSIKO-QHCPKHFHSA-N 0 3 524.570 3.997 50 30 KHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cc(OC)c(OC)c(OC)c3)oc21 ZINC000020219512 553615146 /nfs/dbraw/zinc/61/51/46/553615146.db2.gz XLBZWORDSKSIKO-HSZRJFAPSA-N 0 3 524.570 3.997 50 30 KHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020219612 553615483 /nfs/dbraw/zinc/61/54/83/553615483.db2.gz UYQBIOWXZGDIGK-VWLOTQADSA-N 0 3 510.587 3.785 50 30 KHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020219613 553615433 /nfs/dbraw/zinc/61/54/33/553615433.db2.gz UYQBIOWXZGDIGK-RUZDIDTESA-N 0 3 510.587 3.785 50 30 KHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020219765 553615394 /nfs/dbraw/zinc/61/53/94/553615394.db2.gz WKGXBIGUMHYYJW-NRFANRHFSA-N 0 3 503.393 3.996 50 30 KHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020219766 553615496 /nfs/dbraw/zinc/61/54/96/553615496.db2.gz WKGXBIGUMHYYJW-OAQYLSRUSA-N 0 3 503.393 3.996 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1 ZINC000020229114 553616797 /nfs/dbraw/zinc/61/67/97/553616797.db2.gz QGUWQQLCCRVKPU-NRFANRHFSA-N 0 3 501.377 3.750 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1 ZINC000020229116 553616726 /nfs/dbraw/zinc/61/67/26/553616726.db2.gz QGUWQQLCCRVKPU-OAQYLSRUSA-N 0 3 501.377 3.750 50 30 KHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000020265598 553630119 /nfs/dbraw/zinc/63/01/19/553630119.db2.gz GDXXMSBRRPDABE-SANMLTNESA-N 0 3 522.598 3.951 50 30 KHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000020265601 553630137 /nfs/dbraw/zinc/63/01/37/553630137.db2.gz GDXXMSBRRPDABE-AREMUKBSSA-N 0 3 522.598 3.951 50 30 KHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000020281899 553631344 /nfs/dbraw/zinc/63/13/44/553631344.db2.gz BQPCKKPCXSEVDV-FQEVSTJZSA-N 0 3 503.393 3.996 50 30 KHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000020281904 553631282 /nfs/dbraw/zinc/63/12/82/553631282.db2.gz BQPCKKPCXSEVDV-HXUWFJFHSA-N 0 3 503.393 3.996 50 30 KHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN(C)C)[C@]23c2ccccc2N(CCC)C3=O)cc1 ZINC000020358013 553642703 /nfs/dbraw/zinc/64/27/03/553642703.db2.gz HLDGJBLKYFGTFH-GDLZYMKVSA-N 0 3 505.615 3.916 50 30 KHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN(C)C)[C@@]23c2ccccc2N(CCC)C3=O)cc1 ZINC000020358015 553642683 /nfs/dbraw/zinc/64/26/83/553642683.db2.gz HLDGJBLKYFGTFH-LJAQVGFWSA-N 0 3 505.615 3.916 50 30 KHEAHN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCCC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000020461346 553655854 /nfs/dbraw/zinc/65/58/54/553655854.db2.gz UPADIAVVVKBLES-GDLZYMKVSA-N 0 3 503.599 3.692 50 30 KHEAHN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCCC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000020461349 553655737 /nfs/dbraw/zinc/65/57/37/553655737.db2.gz UPADIAVVVKBLES-LJAQVGFWSA-N 0 3 503.599 3.692 50 30 KHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020548140 553671461 /nfs/dbraw/zinc/67/14/61/553671461.db2.gz LFUSKEUUNNHGBV-VWLOTQADSA-N 0 3 510.587 3.785 50 30 KHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020548142 553671353 /nfs/dbraw/zinc/67/13/53/553671353.db2.gz LFUSKEUUNNHGBV-RUZDIDTESA-N 0 3 510.587 3.785 50 30 KHEAHN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000024147495 553789706 /nfs/dbraw/zinc/78/97/06/553789706.db2.gz CCWXUTFHCLZSCO-GDLZYMKVSA-N 0 3 505.615 3.916 50 30 KHEAHN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CCCN(C)C ZINC000024147499 553789643 /nfs/dbraw/zinc/78/96/43/553789643.db2.gz CCWXUTFHCLZSCO-LJAQVGFWSA-N 0 3 505.615 3.916 50 30 KHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN(C)C)[C@]23c2ccccc2N(CC)C3=O)cc1C ZINC000024193084 553790276 /nfs/dbraw/zinc/79/02/76/553790276.db2.gz BNYUDKILSAPDOV-GDLZYMKVSA-N 0 3 503.599 3.611 50 30 KHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN(C)C)[C@@]23c2ccccc2N(CC)C3=O)cc1C ZINC000024193085 553790365 /nfs/dbraw/zinc/79/03/65/553790365.db2.gz BNYUDKILSAPDOV-LJAQVGFWSA-N 0 3 503.599 3.611 50 30 KHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN(C)C)[C@@]23c2ccccc2N(CC=C)C3=O)cc1C ZINC000024193086 553790248 /nfs/dbraw/zinc/79/02/48/553790248.db2.gz CMBFFSABGGRUDF-PMERELPUSA-N 0 3 515.610 3.777 50 30 KHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN(C)C)[C@]23c2ccccc2N(CC=C)C3=O)cc1C ZINC000024193087 553790255 /nfs/dbraw/zinc/79/02/55/553790255.db2.gz CMBFFSABGGRUDF-SSEXGKCCSA-N 0 3 515.610 3.777 50 30 KHEAHN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN(C)C ZINC000024193226 553790598 /nfs/dbraw/zinc/79/05/98/553790598.db2.gz JBLYBNUPDZEBBE-WWOZWPLTSA-N 0 3 517.626 3.841 50 30 KHEAHN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCCN(C)C ZINC000024193227 553790583 /nfs/dbraw/zinc/79/05/83/553790583.db2.gz JBLYBNUPDZEBBE-ADSBAMQRSA-N 0 3 517.626 3.841 50 30 KHEAHN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCCN(C)C ZINC000024193228 553790511 /nfs/dbraw/zinc/79/05/11/553790511.db2.gz JBLYBNUPDZEBBE-HZAQMHFWSA-N 0 3 517.626 3.841 50 30 KHEAHN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCCN(C)C ZINC000024193229 553790559 /nfs/dbraw/zinc/79/05/59/553790559.db2.gz JBLYBNUPDZEBBE-QTEAWJPNSA-N 0 3 517.626 3.841 50 30 KHEAHN CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCCCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000033355369 553934466 /nfs/dbraw/zinc/93/44/66/553934466.db2.gz OLIXGPGZYMFVRL-HSZRJFAPSA-N 0 3 532.062 3.655 50 30 KHEAHN CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCCCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000033355371 553934498 /nfs/dbraw/zinc/93/44/98/553934498.db2.gz OLIXGPGZYMFVRL-QHCPKHFHSA-N 0 3 532.062 3.655 50 30 KHEAHN C#CCOC[C@@H](O)CN(CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036309848 554217716 /nfs/dbraw/zinc/21/77/16/554217716.db2.gz FRKNRWJGYQRZON-DHLKQENFSA-N 0 3 502.652 3.751 50 30 KHEAHN C#CCOC[C@H](O)CN(CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036309851 554217798 /nfs/dbraw/zinc/21/77/98/554217798.db2.gz FRKNRWJGYQRZON-RDGATRHJSA-N 0 3 502.652 3.751 50 30 KHEAHN CN(C)CCNC(=O)[C@]1(OCc2ccc(F)cc2)C[C@H]2OC(C)(C)O[C@H]2[C@@H](OCc2ccccc2C#N)C1 ZINC000037402072 554242471 /nfs/dbraw/zinc/24/24/71/554242471.db2.gz DCPPQNYQSIKSLW-XWDJFTLGSA-N 0 3 525.621 3.530 50 30 KHEAHN CN(C)CCNC(=O)[C@]1(OCc2ccc(F)cc2)C[C@H]2OC(C)(C)O[C@H]2[C@H](OCc2ccccc2C#N)C1 ZINC000037402075 554242446 /nfs/dbraw/zinc/24/24/46/554242446.db2.gz DCPPQNYQSIKSLW-NANFOGFDSA-N 0 3 525.621 3.530 50 30 KHEAHN CN(C)CCNC(=O)[C@]1(OCc2cccc(F)c2)C[C@H]2OC(C)(C)O[C@H]2[C@@H](OCc2ccccc2C#N)C1 ZINC000037424980 554244415 /nfs/dbraw/zinc/24/44/15/554244415.db2.gz TXNQFBCDWIJCHO-XWDJFTLGSA-N 0 3 525.621 3.530 50 30 KHEAHN CN(C)CCNC(=O)[C@]1(OCc2cccc(F)c2)C[C@H]2OC(C)(C)O[C@H]2[C@H](OCc2ccccc2C#N)C1 ZINC000037424982 554244459 /nfs/dbraw/zinc/24/44/59/554244459.db2.gz TXNQFBCDWIJCHO-NANFOGFDSA-N 0 3 525.621 3.530 50 30 KHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000038146798 554269881 /nfs/dbraw/zinc/26/98/81/554269881.db2.gz YCMMLAFDCUHCPL-HHHXNRCGSA-N 0 3 569.724 3.751 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000038146798 554269879 /nfs/dbraw/zinc/26/98/79/554269879.db2.gz YCMMLAFDCUHCPL-HHHXNRCGSA-N 0 3 569.724 3.751 50 30 KHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000038146799 554269904 /nfs/dbraw/zinc/26/99/04/554269904.db2.gz YCMMLAFDCUHCPL-MHZLTWQESA-N 0 3 569.724 3.751 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000038146799 554269902 /nfs/dbraw/zinc/26/99/02/554269902.db2.gz YCMMLAFDCUHCPL-MHZLTWQESA-N 0 3 569.724 3.751 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000038146800 554269803 /nfs/dbraw/zinc/26/98/03/554269803.db2.gz LRUHTFWZHXBJBX-HHHXNRCGSA-N 0 3 583.751 3.925 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000038146801 554269806 /nfs/dbraw/zinc/26/98/06/554269806.db2.gz LRUHTFWZHXBJBX-MHZLTWQESA-N 0 3 583.751 3.925 50 30 KHEAHN COc1cccc(CN(CCCN2CCOCC2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)c1OC ZINC000070687477 553606715 /nfs/dbraw/zinc/60/67/15/553606715.db2.gz ZVTQKMMWAIIGFJ-LSLPIPIXSA-N 0 3 542.717 3.755 50 30 biogenic KHEAHN COc1cccc(CN(CCCN2CCOCC2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)c1OC ZINC000070687480 553606999 /nfs/dbraw/zinc/60/69/99/553606999.db2.gz ZVTQKMMWAIIGFJ-PUQDDCAWSA-N 0 3 542.717 3.755 50 30 biogenic KHEAHN COc1cccc(CN(CCCN2CCOCC2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)c1OC ZINC000070687483 553607014 /nfs/dbraw/zinc/60/70/14/553607014.db2.gz ZVTQKMMWAIIGFJ-RWVXJLHGSA-N 0 3 542.717 3.755 50 30 biogenic KHEAHN COc1cccc(CN(CCCN2CCOCC2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)c1OC ZINC000070687485 553606971 /nfs/dbraw/zinc/60/69/71/553606971.db2.gz ZVTQKMMWAIIGFJ-WQFBRVNZSA-N 0 3 542.717 3.755 50 30 biogenic KHEAHN COc1cc(/C=N/CCCN2CCN(CCC/N=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC ZINC000095742769 553712411 /nfs/dbraw/zinc/71/24/11/553712411.db2.gz IJVNVAQYBDAVST-RWRHWQIFSA-N 0 3 556.704 3.674 50 30 KHEAHN COc1cc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000097951846 553811695 /nfs/dbraw/zinc/81/16/95/553811695.db2.gz DTZCKKREFUMFSE-RUZDIDTESA-N 0 3 534.613 3.737 50 30 KHEAHN COc1cc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000097951847 553811687 /nfs/dbraw/zinc/81/16/87/553811687.db2.gz DTZCKKREFUMFSE-VWLOTQADSA-N 0 3 534.613 3.737 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000097969142 553936994 /nfs/dbraw/zinc/93/69/94/553936994.db2.gz MXJHABNXTLFXDR-OAQYLSRUSA-N 0 3 540.469 3.774 50 30 KHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000097969143 553937114 /nfs/dbraw/zinc/93/71/14/553937114.db2.gz MXJHABNXTLFXDR-NRFANRHFSA-N 0 3 540.469 3.774 50 30 KHEAHN CCc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000098047951 554158080 /nfs/dbraw/zinc/15/80/80/554158080.db2.gz SKYMRDMEOJCWFD-AREMUKBSSA-N 0 3 539.698 3.954 50 30 KHEAHN CCc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000098047952 554158056 /nfs/dbraw/zinc/15/80/56/554158056.db2.gz SKYMRDMEOJCWFD-SANMLTNESA-N 0 3 539.698 3.954 50 30 KHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000098047959 554158101 /nfs/dbraw/zinc/15/81/01/554158101.db2.gz ATPLWUVNWHYSBX-AREMUKBSSA-N 0 3 555.697 3.790 50 30 KHEAHN CCOc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000098047960 554157958 /nfs/dbraw/zinc/15/79/58/554157958.db2.gz ATPLWUVNWHYSBX-SANMLTNESA-N 0 3 555.697 3.790 50 30 KHEAHN C=CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NC3CCN(C)CC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000101237406 554691896 /nfs/dbraw/zinc/69/18/96/554691896.db2.gz ROAZJHPZWJOKFL-URXFXBBRSA-N 0 3 547.622 3.679 50 30 KHEAHN C=CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)NC3CCN(C)CC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000101237408 554691970 /nfs/dbraw/zinc/69/19/70/554691970.db2.gz ROAZJHPZWJOKFL-QPPBQGQZSA-N 0 3 547.622 3.679 50 30 KHEAHN C=CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NC3CCN(C)CC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000101237410 554691975 /nfs/dbraw/zinc/69/19/75/554691975.db2.gz ROAZJHPZWJOKFL-XUZZJYLKSA-N 0 3 547.622 3.679 50 30 KHEAHN C=CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)NC3CCN(C)CC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000101237412 554691996 /nfs/dbraw/zinc/69/19/96/554691996.db2.gz ROAZJHPZWJOKFL-ZJSXRUAMSA-N 0 3 547.622 3.679 50 30 KHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000101310436 554718089 /nfs/dbraw/zinc/71/80/89/554718089.db2.gz ZAYJKPYZRYJXPB-CJJGVWJISA-N 0 3 522.598 3.795 50 30 KHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000101310438 554718124 /nfs/dbraw/zinc/71/81/24/554718124.db2.gz ZAYJKPYZRYJXPB-CZNAVJSXSA-N 0 3 522.598 3.795 50 30 KHEAHN N#Cc1ccccc1Cn1c2ccccc2c(=O)n(CCCC(=O)NC2CCN(Cc3ccccc3)CC2)c1=O ZINC000101330617 554731318 /nfs/dbraw/zinc/73/13/18/554731318.db2.gz HUPFDDURESJMCH-UHFFFAOYSA-N 0 3 535.648 3.644 50 30 KHEAHN C=CCn1cc(C(=O)NCCN(Cc2ccccc2)C(C)C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000101448535 554774997 /nfs/dbraw/zinc/77/49/97/554774997.db2.gz KTSQSLMOWOCRSW-UHFFFAOYSA-N 0 3 538.714 3.858 50 30 KHEAHN COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000102504975 554944315 /nfs/dbraw/zinc/94/43/15/554944315.db2.gz LNPLYVIHCQPFDL-NXLSWJSLSA-N 0 3 512.603 3.791 50 30 KHEAHN COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000102504984 554944305 /nfs/dbraw/zinc/94/43/05/554944305.db2.gz LNPLYVIHCQPFDL-SBXHHDGASA-N 0 3 512.603 3.791 50 30 KHEAHN COc1cc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000102513950 554947220 /nfs/dbraw/zinc/94/72/20/554947220.db2.gz JBCBEHMZGKXGAI-IUKMQXEJSA-N 0 3 534.613 3.580 50 30 KHEAHN COc1cc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000102513959 554947307 /nfs/dbraw/zinc/94/73/07/554947307.db2.gz JBCBEHMZGKXGAI-NPJIAGGLSA-N 0 3 534.613 3.580 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102518180 554948718 /nfs/dbraw/zinc/94/87/18/554948718.db2.gz MHOKACYDRQECBN-SBXHHDGASA-N 0 3 512.603 3.793 50 30 KHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102518186 554948736 /nfs/dbraw/zinc/94/87/36/554948736.db2.gz MHOKACYDRQECBN-NXLSWJSLSA-N 0 3 512.603 3.793 50 30 KHEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102519302 554949304 /nfs/dbraw/zinc/94/93/04/554949304.db2.gz BRDNHAQYKJKELN-WZLGSTDNSA-N 0 3 501.539 3.505 50 30 KHEAHN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102519309 554949388 /nfs/dbraw/zinc/94/93/88/554949388.db2.gz BRDNHAQYKJKELN-VAGBDARLSA-N 0 3 501.539 3.505 50 30 KHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c1C ZINC000102527849 554952765 /nfs/dbraw/zinc/95/27/65/554952765.db2.gz XFWQAQWGUITCRY-ASBZNUFUSA-N 0 3 518.408 3.554 50 30 KHEAHN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c1C ZINC000102527854 554952770 /nfs/dbraw/zinc/95/27/70/554952770.db2.gz XFWQAQWGUITCRY-QOJBNDRUSA-N 0 3 518.408 3.554 50 30 KHEAHN COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102529911 554953415 /nfs/dbraw/zinc/95/34/15/554953415.db2.gz KWEUDPXTJXKJEN-NXLSWJSLSA-N 0 3 504.587 3.571 50 30 KHEAHN COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102529919 554953381 /nfs/dbraw/zinc/95/33/81/554953381.db2.gz KWEUDPXTJXKJEN-SBXHHDGASA-N 0 3 504.587 3.571 50 30 KHEAHN Cc1c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cnn1-c1ccccc1 ZINC000102541243 554957422 /nfs/dbraw/zinc/95/74/22/554957422.db2.gz RYCGZARPNXFTOI-MOBKVPTQSA-N 0 3 509.404 3.927 50 30 KHEAHN Cc1c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cnn1-c1ccccc1 ZINC000102541247 554957407 /nfs/dbraw/zinc/95/74/07/554957407.db2.gz RYCGZARPNXFTOI-HOGKFDNTSA-N 0 3 509.404 3.927 50 30 KHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000102624140 554987780 /nfs/dbraw/zinc/98/77/80/554987780.db2.gz LFXUWQNTFHPYFW-NPJIAGGLSA-N 0 3 510.587 3.629 50 30 KHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000102624148 554987786 /nfs/dbraw/zinc/98/77/86/554987786.db2.gz LFXUWQNTFHPYFW-IUKMQXEJSA-N 0 3 510.587 3.629 50 30 KHEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102646864 554993111 /nfs/dbraw/zinc/99/31/11/554993111.db2.gz BRDNHAQYKJKELN-IYGWJSLMSA-N 0 3 501.539 3.505 50 30 KHEAHN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102646868 554993067 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