smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(-c2ccc(CNCCc3ccc(S(N)(=O)=O)cc3)o2)ccc1Br ZINC000020875805 526040292 /nfs/dbraw/zinc/04/02/92/526040292.db2.gz JGQNDDFMTGENJX-UHFFFAOYSA-N 0 3 449.370 3.997 10 0 IHAEHN CC(=O)N1CCN(Cc2ccc3c(c2)CN(CC[C@H](C)c2ccc(C)o2)CCO3)CC1 ZINC000012128767 519587770 /nfs/dbraw/zinc/58/77/70/519587770.db2.gz BXZQGPXUBKHBQI-IBGZPJMESA-N 0 3 425.573 3.640 10 0 IHAEHN Cc1cc(=O)[n-]c(CNC(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)n1 ZINC000012750667 525343520 /nfs/dbraw/zinc/34/35/20/525343520.db2.gz FBTPKCSACCTNSY-UHFFFAOYSA-N 0 3 446.551 3.507 10 0 IHAEHN CCN1CCN(Cc2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4cccc(C)c4)C3)cc2)CC1 ZINC000046044801 557025523 /nfs/dbraw/zinc/02/55/23/557025523.db2.gz VSBLMHIVOBHFGI-XMMPIXPASA-N 0 3 448.611 3.623 10 0 IHAEHN CCOC(=O)c1c(NC(=O)[C@H](NCCN(C)C)c2ccccc2)sc2c1CCCC2 ZINC000022038361 521410419 /nfs/dbraw/zinc/41/04/19/521410419.db2.gz DJFIQLKIRFLHOF-HXUWFJFHSA-N 0 3 429.586 3.635 10 0 IHAEHN CCOC(=O)c1c(NC(=O)[C@@H](NCCN(C)C)c2ccccc2)sc2c1CCCC2 ZINC000022038364 521410679 /nfs/dbraw/zinc/41/06/79/521410679.db2.gz DJFIQLKIRFLHOF-FQEVSTJZSA-N 0 3 429.586 3.635 10 0 IHAEHN CN1CCN(CCC(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2c2ccccc2Cl)CC1 ZINC000020600445 523894427 /nfs/dbraw/zinc/89/44/27/523894427.db2.gz WKXHOMYEEQOYFN-VWLOTQADSA-N 0 3 436.987 3.933 10 0 IHAEHN CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC[C@H]1COc2ccccc2O1 ZINC000014993343 557838492 /nfs/dbraw/zinc/83/84/92/557838492.db2.gz JPMVTIKFIIUXHA-QFIPXVFZSA-N 0 3 432.520 3.750 10 0 IHAEHN CC(C)N(C[C@@H](O)COc1cccc2[nH]ccc21)C[C@@H](O)COc1cccc2[nH]ccc21 ZINC000065743331 568794641 /nfs/dbraw/zinc/79/46/41/568794641.db2.gz BLCDDLOHQZZMHH-RTBURBONSA-N 0 3 437.540 3.539 10 0 in-vitro IHAEHN Cc1ccc(CN2CCC(CNC(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)cc1 ZINC000009528776 132320531 /nfs/dbraw/zinc/32/05/31/132320531.db2.gz ZXTDKVQNVIXQBQ-VWLOTQADSA-N 0 3 446.595 3.948 10 0 IHAEHN CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1c[nH]c3ccccc13)CC2 ZINC000014752932 521524639 /nfs/dbraw/zinc/52/46/39/521524639.db2.gz YEFOPNIZVPGHKR-UHFFFAOYSA-N 0 3 442.563 3.954 10 0 IHAEHN CN(Cc1ccccc1CN1CCCC1)C(=O)[C@H]1CCC(=O)N(CCc2ccccc2)C1 ZINC000012455432 523360182 /nfs/dbraw/zinc/36/01/82/523360182.db2.gz GHHXEXPYLPXTEB-VWLOTQADSA-N 0 3 433.596 3.722 10 0 IHAEHN O=C(NCc1ccncc1)c1nnc(-c2ccc(CN3CCc4ccccc4C3)cc2)o1 ZINC000021366839 526795569 /nfs/dbraw/zinc/79/55/69/526795569.db2.gz KZJWLJVKLBUFRH-UHFFFAOYSA-N 0 3 425.492 3.620 10 0 IHAEHN CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O ZINC000013641560 132225409 /nfs/dbraw/zinc/22/54/09/132225409.db2.gz QJWIKMKAGFNAJH-UHFFFAOYSA-N 0 3 446.555 3.571 10 0 IHAEHN CCN(Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)CN(C)Cc2ccccc2)c1 ZINC000012202374 521422658 /nfs/dbraw/zinc/42/26/58/521422658.db2.gz NQZXBOQXTJGZSX-RUZDIDTESA-N 0 3 449.595 3.984 10 0 IHAEHN CNC(=O)Cn1c2ccccc2n(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c1=O ZINC000084741563 563179179 /nfs/dbraw/zinc/17/91/79/563179179.db2.gz PJANMOWVUZBDQF-XMMPIXPASA-N 0 3 440.547 3.637 10 0 IHAEHN COCCCN(Cc1cccn1Cc1cccc(OC)c1)C[C@H](O)COc1ccccc1 ZINC000035840863 523264399 /nfs/dbraw/zinc/26/43/99/523264399.db2.gz OFIRBZXQOVHGNI-DEOSSOPVSA-N 0 3 438.568 3.823 10 0 IHAEHN COC(=O)Cn1cc(CN2CCC[C@H](Nc3ccc(OC)c(OC)c3)C2)c2ccccc21 ZINC000012319754 523395053 /nfs/dbraw/zinc/39/50/53/523395053.db2.gz IQGSHNGSXVBJHV-FQEVSTJZSA-N 0 3 437.540 3.908 10 0 IHAEHN CCN1CCN(Cc2ccc(NC(=O)[C@H]3CCCN(C(=O)c4cccc(C)c4)C3)cc2)CC1 ZINC000046044805 557025482 /nfs/dbraw/zinc/02/54/82/557025482.db2.gz VSBLMHIVOBHFGI-DEOSSOPVSA-N 0 3 448.611 3.623 10 0 IHAEHN O=C(NCc1ccccn1)[C@H]1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960503 562931295 /nfs/dbraw/zinc/93/12/95/562931295.db2.gz PUTSMOPOQMAYBU-NRFANRHFSA-N 0 3 440.551 3.586 10 0 IHAEHN COC(=O)c1sc2nc(CN(C)C(C)C)ccc2c1NC(=O)COc1ccccc1 ZINC000012243714 522430611 /nfs/dbraw/zinc/43/06/11/522430611.db2.gz RFXIWQAFRQKKLP-UHFFFAOYSA-N 0 3 427.526 3.941 10 0 IHAEHN O=C(Nc1ccc(-c2cc[nH]n2)cc1)[C@H]1CCCN(Cc2cc(=O)c3ccccc3[nH]2)C1 ZINC000020598909 527138352 /nfs/dbraw/zinc/13/83/52/527138352.db2.gz ZLRHDXVJDHENEG-SFHVURJKSA-N 0 3 427.508 3.769 10 0 IHAEHN COCCCN(Cc1cccn1Cc1ccccc1F)C[C@@H](O)COc1ccccc1 ZINC000004513698 556386443 /nfs/dbraw/zinc/38/64/43/556386443.db2.gz OZHBWGOUFPSUKA-HSZRJFAPSA-N 0 3 426.532 3.954 10 0 IHAEHN CCC(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2C)C[C@H]1C ZINC000034830255 569586785 /nfs/dbraw/zinc/58/67/85/569586785.db2.gz SVRCEDUZIGLANW-CLOONOSVSA-N 0 3 439.625 3.863 10 0 IHAEHN CC(=O)N(CCN(C)C)CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)c(C)c1 ZINC000036049460 519463452 /nfs/dbraw/zinc/46/34/52/519463452.db2.gz UQZZHLASYANHBG-UHFFFAOYSA-N 0 3 433.556 3.505 10 0 IHAEHN CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC[C@@H]1COc2ccccc2O1 ZINC000014993341 557838529 /nfs/dbraw/zinc/83/85/29/557838529.db2.gz JPMVTIKFIIUXHA-JOCHJYFZSA-N 0 3 432.520 3.750 10 0 IHAEHN CC[C@@]1(C2CCN(Cc3sccc3C)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000020451941 523735942 /nfs/dbraw/zinc/73/59/42/523735942.db2.gz MYZAQNOIQRYLOU-QFIPXVFZSA-N 0 3 446.642 3.977 10 0 IHAEHN CN1CCN(CCC(=O)N2CCc3c4ccccc4[nH]c3[C@H]2c2ccccc2Cl)CC1 ZINC000020600446 523895272 /nfs/dbraw/zinc/89/52/72/523895272.db2.gz WKXHOMYEEQOYFN-RUZDIDTESA-N 0 3 436.987 3.933 10 0 IHAEHN CCOc1cc(CNCCOCCO)cc(Br)c1OCc1ccc(F)cc1 ZINC000010435688 556334652 /nfs/dbraw/zinc/33/46/52/556334652.db2.gz NUFORIRUTHZGMT-UHFFFAOYSA-N 0 3 442.325 3.664 10 0 IHAEHN O=C1CC[C@@H]2CN(Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC[C@@H]2N1CCCO ZINC000011838893 556363865 /nfs/dbraw/zinc/36/38/65/556363865.db2.gz DCZLQLPFTATLDJ-RDGATRHJSA-N 0 3 444.579 3.735 10 0 IHAEHN COc1ccc(/C=C/CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000011880478 556372504 /nfs/dbraw/zinc/37/25/04/556372504.db2.gz AHEMNZNMKKQXDE-UFVPFTPSSA-N 0 3 434.536 3.950 10 0 IHAEHN COc1cc(CN2C(=O)CC[C@@H]3CN(C/C=C/c4ccco4)CC[C@@H]32)cc(OC)c1OC ZINC000014995752 556477571 /nfs/dbraw/zinc/47/75/71/556477571.db2.gz PTEOULBJSBSHCX-CMVQJDTNSA-N 0 3 440.540 3.832 10 0 IHAEHN CCN(CC)CCN1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021526680 520662314 /nfs/dbraw/zinc/66/23/14/520662314.db2.gz GTKJDYZAZNQMTN-XMMPIXPASA-N 0 3 428.577 3.630 10 0 IHAEHN Cc1cc(Br)ccc1-c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)o1 ZINC000020875935 526160224 /nfs/dbraw/zinc/16/02/24/526160224.db2.gz GORZJPYLUNZVFP-UHFFFAOYSA-N 0 3 449.370 3.997 10 0 IHAEHN CCC(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2C)C[C@@H]1C ZINC000034830254 569586756 /nfs/dbraw/zinc/58/67/56/569586756.db2.gz SVRCEDUZIGLANW-DFBJGRDBSA-N 0 3 439.625 3.863 10 0 IHAEHN CC(C)N(Cc1nccn1C)Cc1ccccc1OC[C@@H](O)CN1CCc2ccccc2C1 ZINC000012442127 519664444 /nfs/dbraw/zinc/66/44/44/519664444.db2.gz DNAMRRZIEZVGQA-VWLOTQADSA-N 0 3 448.611 3.629 10 0 IHAEHN CCN(Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)CN(C)Cc2ccccc2)c1 ZINC000012202367 521423063 /nfs/dbraw/zinc/42/30/63/521423063.db2.gz NQZXBOQXTJGZSX-VWLOTQADSA-N 0 3 449.595 3.984 10 0 IHAEHN O[C@@H](COc1ccccc1CNCc1cc2ccccc2s1)CN1CCSCC1 ZINC000012472117 527662286 /nfs/dbraw/zinc/66/22/86/527662286.db2.gz UHLGEAKDYMLVEG-HXUWFJFHSA-N 0 3 428.623 3.980 10 0 IHAEHN COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccccc3)C2)cc1 ZINC000015070184 556494946 /nfs/dbraw/zinc/49/49/46/556494946.db2.gz KCKHCHINMAQFEC-RPWUZVMVSA-N 0 3 439.625 3.595 10 0 IHAEHN CCOc1ccc(CNCCSc2nnnn2-c2ccccc2)cc1Br ZINC000010475410 556335798 /nfs/dbraw/zinc/33/57/98/556335798.db2.gz NOVQCFWBOWLMIT-UHFFFAOYSA-N 0 3 434.363 3.705 10 0 IHAEHN CCN(CCO)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccc(C)s1 ZINC000012132041 569256602 /nfs/dbraw/zinc/25/66/02/569256602.db2.gz BBEZBUPEMMZMJP-UHFFFAOYSA-N 0 3 433.555 3.519 10 0 IHAEHN COc1ccccc1CN1CCCN(c2ccc(NC(=O)COc3ccccc3)cn2)CC1 ZINC000034681980 569586748 /nfs/dbraw/zinc/58/67/48/569586748.db2.gz UKDXQYYHKQSIGQ-UHFFFAOYSA-N 0 3 446.551 3.820 10 0 IHAEHN CC(C)N(Cc1nccn1C)Cc1ccccc1OC[C@H](O)CN1CCc2ccccc2C1 ZINC000012442129 519664367 /nfs/dbraw/zinc/66/43/67/519664367.db2.gz DNAMRRZIEZVGQA-RUZDIDTESA-N 0 3 448.611 3.629 10 0 IHAEHN CCOc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)cc1CO ZINC000012711553 521245463 /nfs/dbraw/zinc/24/54/63/521245463.db2.gz HSZWWQNVEAZJJD-MCEYFSPLSA-N 0 3 436.552 3.524 10 0 IHAEHN COc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874993 522454262 /nfs/dbraw/zinc/45/42/62/522454262.db2.gz ZJUWLKRZPPFQKV-UHFFFAOYSA-N 0 3 433.965 3.641 10 0 IHAEHN COCc1cc([C@@H]2C[C@H]3CN(Cc4cccc(OC)c4)C(=O)[C@]34CCCN24)ccc1OC ZINC000012373213 522940825 /nfs/dbraw/zinc/94/08/25/522940825.db2.gz CKFRZRLVRXZORF-KJOQGJGQSA-N 0 3 436.552 3.788 10 0 IHAEHN COc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(C)cc1 ZINC000020873975 526016776 /nfs/dbraw/zinc/01/67/76/526016776.db2.gz RNGPBMXLYKEPOK-UHFFFAOYSA-N 0 3 440.565 3.562 10 0 IHAEHN O=C(NCCN1CCCC1)c1cc(-c2cccnc2)nc2ccc(Br)cc21 ZINC000021934944 526306235 /nfs/dbraw/zinc/30/62/35/526306235.db2.gz VUCOFGMEZKKPMF-UHFFFAOYSA-N 0 3 425.330 3.885 10 0 IHAEHN Cc1nnc(-c2ccc3ccn(CC(=O)NC4CCN(Cc5ccccc5)CC4)c3c2)o1 ZINC000035462057 526317270 /nfs/dbraw/zinc/31/72/70/526317270.db2.gz AXTURICEAFQIIJ-UHFFFAOYSA-N 0 3 429.524 3.781 10 0 IHAEHN CN(C)C[C@H](NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccccc1 ZINC000008746001 556209467 /nfs/dbraw/zinc/20/94/67/556209467.db2.gz YPOMHZFLHMIFCD-KRWDZBQOSA-N 0 3 438.578 3.606 10 0 IHAEHN CCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000015679737 568805726 /nfs/dbraw/zinc/80/57/26/568805726.db2.gz IUFGXTHFEWIBHO-UHFFFAOYSA-N 0 3 439.512 3.705 10 0 IHAEHN CC(C)(O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036310231 569587958 /nfs/dbraw/zinc/58/79/58/569587958.db2.gz VPORKVFWPDPJII-NRFANRHFSA-N 0 3 428.598 3.736 10 0 IHAEHN CCOc1cccc(CNCCSc2nnnn2C)c1OCc1ccc(Cl)cc1 ZINC000013730187 556295072 /nfs/dbraw/zinc/29/50/72/556295072.db2.gz XGPFQZXMHMFMQA-UHFFFAOYSA-N 0 3 433.965 3.723 10 0 IHAEHN COc1cc(Cl)cc(CNCCCSc2nnnn2C)c1OCc1ccccc1 ZINC000010475438 556335783 /nfs/dbraw/zinc/33/57/83/556335783.db2.gz MIJGMFZNLKWODF-UHFFFAOYSA-N 0 3 433.965 3.723 10 0 IHAEHN Brc1ccc(-c2ccc(CNCCN3CCOCC3)o2)c(Br)c1 ZINC000022937221 557053310 /nfs/dbraw/zinc/05/33/10/557053310.db2.gz ZAPLIWABDGJRCY-UHFFFAOYSA-N 0 3 444.167 3.893 10 0 IHAEHN COc1ccc2c(c1)c(CC(=O)OCCN(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000022205313 563025462 /nfs/dbraw/zinc/02/54/62/563025462.db2.gz VWGWPHLHPFNKDD-UHFFFAOYSA-N 0 3 428.916 3.948 10 0 IHAEHN CC(C)N(C[C@@H](O)COc1cccc2[nH]ccc21)C[C@H](O)COc1cccc2[nH]ccc21 ZINC000065743330 568794530 /nfs/dbraw/zinc/79/45/30/568794530.db2.gz BLCDDLOHQZZMHH-KDURUIRLSA-N 0 3 437.540 3.539 10 0 in-vitro IHAEHN COc1ccc2c(c1Oc1ccccc1)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC1(C3)OCCO1 ZINC000065742919 568794653 /nfs/dbraw/zinc/79/46/53/568794653.db2.gz OXNBTXGUEQFEQC-YMVVMYQSSA-N 0 3 437.536 3.644 10 0 in-vitro IHAEHN CC(C)(O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000036310233 569587953 /nfs/dbraw/zinc/58/79/53/569587953.db2.gz VPORKVFWPDPJII-OAQYLSRUSA-N 0 3 428.598 3.736 10 0 IHAEHN CCN(CC)CCN1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021526678 520663825 /nfs/dbraw/zinc/66/38/25/520663825.db2.gz GTKJDYZAZNQMTN-DEOSSOPVSA-N 0 3 428.577 3.630 10 0 IHAEHN CCCN(C)c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCCN(C)C)o2)n1 ZINC000036038807 521515400 /nfs/dbraw/zinc/51/54/00/521515400.db2.gz KAXPXRFNRYORTB-UHFFFAOYSA-N 0 3 445.511 3.518 10 0 IHAEHN COc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873874 522449807 /nfs/dbraw/zinc/44/98/07/522449807.db2.gz MRXVWXRLFWYUEM-UHFFFAOYSA-N 0 3 449.389 3.767 10 0 IHAEHN Cc1ccc(COc2ccc(Br)cc2CNCCSc2nnnn2C)cc1 ZINC000020874599 524629536 /nfs/dbraw/zinc/62/95/36/524629536.db2.gz AHJHZHAZRMTKEB-UHFFFAOYSA-N 0 3 448.390 3.742 10 0 IHAEHN CCOc1c(Br)cc(Br)cc1CNCCCN1CCCC1=O ZINC000013727823 556293905 /nfs/dbraw/zinc/29/39/05/556293905.db2.gz RFXJVBXFDQIRGZ-UHFFFAOYSA-N 0 3 434.172 3.712 10 0 IHAEHN O=C(NCc1ccccn1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000008671426 562960855 /nfs/dbraw/zinc/96/08/55/562960855.db2.gz DRXDOAMBCCEMKS-UHFFFAOYSA-N 0 3 440.551 3.586 10 0 IHAEHN Cc1ccc(CN2CCC(CNC(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCCN43)CC2)cc1 ZINC000009528775 132320524 /nfs/dbraw/zinc/32/05/24/132320524.db2.gz ZXTDKVQNVIXQBQ-RUZDIDTESA-N 0 3 446.595 3.948 10 0 IHAEHN CC(=O)N1CCN(Cc2ccc3c(c2)CN(CC[C@@H](C)c2ccc(C)o2)CCO3)CC1 ZINC000012128774 519589497 /nfs/dbraw/zinc/58/94/97/519589497.db2.gz BXZQGPXUBKHBQI-LJQANCHMSA-N 0 3 425.573 3.640 10 0 IHAEHN COc1cc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(F)cc3)C2)cc(OC)c1OC ZINC000011881467 556373138 /nfs/dbraw/zinc/37/31/38/556373138.db2.gz GNCATEOGQOVTLZ-CTNGQTDRSA-N 0 3 442.531 3.865 10 0 IHAEHN O=C(NCc1ccccn1)[C@@H]1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960495 562931173 /nfs/dbraw/zinc/93/11/73/562931173.db2.gz PUTSMOPOQMAYBU-OAQYLSRUSA-N 0 3 440.551 3.586 10 0 IHAEHN COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC ZINC000045390920 563134087 /nfs/dbraw/zinc/13/40/87/563134087.db2.gz AOTJVGQNGQYEAY-UHFFFAOYSA-N 0 3 445.519 3.532 10 0 IHAEHN CCC(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@H]2c2ccccc2C)C[C@H]1C ZINC000248112671 568846592 /nfs/dbraw/zinc/84/65/92/568846592.db2.gz SVRCEDUZIGLANW-KBMIEXCESA-N 0 3 439.625 3.863 10 0 IHAEHN CC(C)C[C@H](NC(=O)[C@@H](NC[C@@H](O)c1ccccc1)C(C)C)C(=O)Nc1ccccc1 ZINC000008076558 569289456 /nfs/dbraw/zinc/28/94/56/569289456.db2.gz CYRBHDQMONWQFX-ZRBLBEILSA-N 0 3 425.573 3.504 10 0 IHAEHN Cc1nc2c(C(=O)NCCN(C)Cc3ccccc3)cnn2c(C)c1Cc1ccccc1 ZINC000003041042 569438441 /nfs/dbraw/zinc/43/84/41/569438441.db2.gz WITNZEKHNVWZGG-UHFFFAOYSA-N 0 3 427.552 3.799 10 0 IHAEHN O=C(NCCN1CCCC1)[C@H]1CS[C@@H](C2CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000040354930 569499676 /nfs/dbraw/zinc/49/96/76/569499676.db2.gz CRFQTYGLDUJCEB-OFNKIYASSA-N 0 3 433.593 3.502 10 0 IHAEHN CCOc1cccc(CNCCCSc2nnnn2C)c1OCc1ccccc1F ZINC000013730031 556295060 /nfs/dbraw/zinc/29/50/60/556295060.db2.gz LSLOQXQWTIYMPG-UHFFFAOYSA-N 0 3 431.537 3.599 10 0 IHAEHN COc1cc(CN2CC[C@H]3[C@H](CCC(=O)N3CCc3cccc(F)c3)C2)cc(OC)c1 ZINC000011868305 556368480 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