smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)O[C@H](C)CN(CCC(=O)NCC[C@@]1(c3ccccc3)CCOC(C)(C)C1)C2 ZINC000012454636 525569501 /nfs/dbraw/zinc/56/95/01/525569501.db2.gz QNGORCMVNLPQQX-KPURRNSFSA-N 0 1 480.649 4.702 10 0 JJAEMN CCOc1ccc(NC(=O)CS(=O)(=O)c2[nH]c(-c3cccc(OC)c3)nc2-c2ccccc2)cc1 ZINC000006150572 554512132 /nfs/dbraw/zinc/51/21/32/554512132.db2.gz VKHFJBLJVBBMGI-UHFFFAOYSA-N 0 1 491.569 4.563 10 0 JJAEMN O=C(c1cc2cc(C3(O)CCN(Cc4ccoc4)CC3)ccc2o1)N1CCc2ccccc2C1 ZINC000012185531 555936718 /nfs/dbraw/zinc/93/67/18/555936718.db2.gz PURDRXWALZXWIH-UHFFFAOYSA-N 0 1 456.542 4.708 10 0 JJAEMN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCN(C)CC4)c3)nnc2c1 ZINC000028702856 556340243 /nfs/dbraw/zinc/34/02/43/556340243.db2.gz LARRSIBKNUNYRQ-UHFFFAOYSA-N 0 1 482.632 4.987 10 0 JJAEMN COc1ccc(C(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccc(OC)c(O)c3)CC2)cc1 ZINC000034683538 569644503 /nfs/dbraw/zinc/64/45/03/569644503.db2.gz GSOVMWZWRHEPHO-UHFFFAOYSA-N 0 1 464.537 4.860 10 0 JJAEMN Cc1cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1Nc1nccc(-c2cccnc2)n1 ZINC000038413756 569801341 /nfs/dbraw/zinc/80/13/41/569801341.db2.gz XAHUGGOJOZBPPK-UHFFFAOYSA-N 0 1 493.615 4.590 10 0 in-vitro JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)C[C@@H]1C ZINC000004732483 194393969 /nfs/dbraw/zinc/39/39/69/194393969.db2.gz JWOSUIXIGJLZOT-JTQLQIEISA-N 0 1 477.302 4.566 10 0 JJAEMN COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cc(-c2ccccc2)on1)C3 ZINC000014882617 524522479 /nfs/dbraw/zinc/52/24/79/524522479.db2.gz ZKMZYUFHZMZOQY-FQEVSTJZSA-N 0 1 498.608 4.817 10 0 JJAEMN Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)n1 ZINC000015672488 526576449 /nfs/dbraw/zinc/57/64/49/526576449.db2.gz AHQJCBUQTOIMIE-GPUOULLFSA-N 0 1 477.653 4.755 10 0 JJAEMN Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)n1 ZINC000015672488 526576455 /nfs/dbraw/zinc/57/64/55/526576455.db2.gz AHQJCBUQTOIMIE-GPUOULLFSA-N 0 1 477.653 4.755 10 0 JJAEMN COc1ccc(N2N[C@@H](c3ccccc3)[C@H](Sc3nc(-c4ccc(C)cc4)n[nH]3)C2=O)cc1 ZINC000096336864 536713698 /nfs/dbraw/zinc/71/36/98/536713698.db2.gz CRNFCCYDJVZOGC-VXKWHMMOSA-N 0 1 457.559 4.542 10 0 JJAEMN Cc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)c2ccc(Br)cc2)cc1Cl ZINC000009495566 555280240 /nfs/dbraw/zinc/28/02/40/555280240.db2.gz ZKYWVONGNHLQDJ-UHFFFAOYSA-N 0 1 489.782 4.808 10 0 JJAEMN O=C(c1cc2cc(C3(O)CCN(Cc4ccco4)CC3)ccc2o1)N1CCc2ccccc2C1 ZINC000011871040 555846655 /nfs/dbraw/zinc/84/66/55/555846655.db2.gz CAKDVQRSEZJITO-UHFFFAOYSA-N 0 1 456.542 4.708 10 0 JJAEMN O=C(c1cccnc1)[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cccc(Cl)c2)CCO3)C1 ZINC000012023756 562958521 /nfs/dbraw/zinc/95/85/21/562958521.db2.gz OMGUPSGBBNGFPI-HSZRJFAPSA-N 0 1 490.003 4.865 10 0 JJAEMN CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ncccn2)CC1 ZINC000014951626 523956896 /nfs/dbraw/zinc/95/68/96/523956896.db2.gz LAMAGRJRBXDLDL-AREMUKBSSA-N 0 1 485.657 4.924 10 0 JJAEMN COc1ccccc1[C@@H]1CN(CC(=O)NCCc2nc3ccc(Cl)cc3[nH]2)Cc2ccccc2O1 ZINC000042881742 524760991 /nfs/dbraw/zinc/76/09/91/524760991.db2.gz OHEOCLLOXGXPJH-VWLOTQADSA-N 0 1 490.991 4.520 10 0 JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cccc(Cl)c2C)C[C@H]1C ZINC000004759424 194395453 /nfs/dbraw/zinc/39/54/53/194395453.db2.gz YCFWTKRIFCOGDU-SNVBAGLBSA-N 0 1 457.777 4.509 10 0 JJAEMN COc1ccc(CN(C(=O)c2cc(-c3ccccc3)[nH]n2)C2CC2)cc1OCc1ccncc1 ZINC000012151544 555924074 /nfs/dbraw/zinc/92/40/74/555924074.db2.gz FSQHYPBYQCCZAI-UHFFFAOYSA-N 0 1 454.530 4.864 10 0 JJAEMN CC[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000028642413 563072968 /nfs/dbraw/zinc/07/29/68/563072968.db2.gz KJYVCGYIKICZEW-NRFANRHFSA-N 0 1 499.080 4.771 10 0 JJAEMN CCC(=O)Nc1cnc(N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(C(=O)[O-])c1 ZINC000035451362 569696939 /nfs/dbraw/zinc/69/69/39/569696939.db2.gz ITAMOEDXNNUZGX-XMMPIXPASA-N 0 1 478.980 4.693 10 0 JJAEMN O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)C(c1ccccc1)S(=O)(=O)Cc1ccccc1 ZINC000048547834 569846549 /nfs/dbraw/zinc/84/65/49/569846549.db2.gz PJJQJQGJQWAPPZ-OAQYLSRUSA-N 0 1 462.354 4.857 10 0 JJAEMN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)c21 ZINC000004732297 194394156 /nfs/dbraw/zinc/39/41/56/194394156.db2.gz OXLCWGVPANCYNX-UHFFFAOYSA-N 0 1 489.313 4.568 10 0 JJAEMN CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 ZINC000014741890 519653020 /nfs/dbraw/zinc/65/30/20/519653020.db2.gz KVWCFGNJKYZYPI-UHFFFAOYSA-N 0 1 477.634 4.536 10 0 JJAEMN COc1ccc(N2N[C@H](c3ccccc3)[C@H](Sc3nc(-c4ccc(C)cc4)n[nH]3)C2=O)cc1 ZINC000096336868 536714092 /nfs/dbraw/zinc/71/40/92/536714092.db2.gz CRNFCCYDJVZOGC-YADHBBJMSA-N 0 1 457.559 4.542 10 0 JJAEMN COc1ccccc1/C=C/CN1CCC(O)(c2ccc3oc(C(=O)N4CCSCC4)cc3c2)CC1 ZINC000011869493 555845936 /nfs/dbraw/zinc/84/59/36/555845936.db2.gz GZEYJNXAWJUPNB-GQCTYLIASA-N 0 1 492.641 4.627 10 0 JJAEMN O=C(NCCc1ccc(F)cc1)c1cc2cc(C3(O)CCN(Cc4ccoc4)CC3)ccc2o1 ZINC000012056377 555898869 /nfs/dbraw/zinc/89/88/69/555898869.db2.gz QODINVPANCVTKJ-UHFFFAOYSA-N 0 1 462.521 4.621 10 0 JJAEMN O=C(c1cccnc1)[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cccc(Cl)c2)CCO3)C1 ZINC000012023766 562958573 /nfs/dbraw/zinc/95/85/73/562958573.db2.gz OMGUPSGBBNGFPI-QHCPKHFHSA-N 0 1 490.003 4.865 10 0 JJAEMN CCC(=O)Nc1cnc(N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(C(=O)[O-])c1 ZINC000035451357 569696732 /nfs/dbraw/zinc/69/67/32/569696732.db2.gz ITAMOEDXNNUZGX-DEOSSOPVSA-N 0 1 478.980 4.693 10 0 JJAEMN CCOc1cc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)ccc1OC ZINC000014994175 520697927 /nfs/dbraw/zinc/69/79/27/520697927.db2.gz QQPVUVRKKYEDIE-UHFFFAOYSA-N 0 1 492.616 4.950 10 0 JJAEMN CN(Cc1cnn(C)c1)Cc1ccc(OC2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000014991364 523516205 /nfs/dbraw/zinc/51/62/05/523516205.db2.gz QIDIAFVPSXVMKG-UHFFFAOYSA-N 0 1 486.538 4.755 10 0 JJAEMN COc1ccc2c(c1)O[C@H](C)CN(CCC(=O)NCC[C@]1(c3ccccc3)CCOC(C)(C)C1)C2 ZINC000012454638 525570234 /nfs/dbraw/zinc/57/02/34/525570234.db2.gz QNGORCMVNLPQQX-MNNSJKJDSA-N 0 1 480.649 4.702 10 0 JJAEMN O=C(NC1CCCC1)c1cc2cc(C3(O)CCN(Cc4ccc5nsnc5c4)CC3)ccc2o1 ZINC000014992660 527510145 /nfs/dbraw/zinc/51/01/45/527510145.db2.gz HDNQKYDWVRCVMW-UHFFFAOYSA-N 0 1 476.602 4.594 10 0 JJAEMN CC(C)c1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000002459300 194161585 /nfs/dbraw/zinc/16/15/85/194161585.db2.gz DOJXMFPJFGLDNB-UHFFFAOYSA-N 0 1 463.397 4.672 10 0 JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cccc(Cl)c2C)C[C@@H]1C ZINC000004759426 194395403 /nfs/dbraw/zinc/39/54/03/194395403.db2.gz YCFWTKRIFCOGDU-JTQLQIEISA-N 0 1 457.777 4.509 10 0 JJAEMN CC1CCN(Cc2nnc(-c3cn(CC(=O)NCc4cccc(Cl)c4)c4ccccc34)o2)CC1 ZINC000033278791 521027450 /nfs/dbraw/zinc/02/74/50/521027450.db2.gz OTILZCMVKXWRCI-UHFFFAOYSA-N 0 1 477.996 4.893 10 0 JJAEMN CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ncccn2)CC1 ZINC000014951623 523955541 /nfs/dbraw/zinc/95/55/41/523955541.db2.gz LAMAGRJRBXDLDL-SANMLTNESA-N 0 1 485.657 4.924 10 0 JJAEMN CCN(C(=O)[C@H](NS(=O)(=O)c1ccc(Br)s1)c1ccccc1)c1cccc(C)c1 ZINC000009559392 555354088 /nfs/dbraw/zinc/35/40/88/555354088.db2.gz PQAOTTDEDYSDGD-HXUWFJFHSA-N 0 1 493.448 4.892 10 0 JJAEMN COc1ccc(F)c(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1 ZINC000011790694 562957672 /nfs/dbraw/zinc/95/76/72/562957672.db2.gz YZOPXCKIOURDSI-UHFFFAOYSA-N 0 1 477.580 4.667 10 0 JJAEMN Cc1ccc(NC(=O)c2cccc(CN3CCN(C)CC3)c2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000065743052 569676634 /nfs/dbraw/zinc/67/66/34/569676634.db2.gz HIPOQAXTOUMJRW-UHFFFAOYSA-N 0 1 493.615 4.590 10 0 in-vitro JJAEMN O=S(=O)(Nc1ncccn1)c1ccc(NNc2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000033609622 527259190 /nfs/dbraw/zinc/25/91/90/527259190.db2.gz GEYRMRADYOHWLO-UHFFFAOYSA-N 0 1 456.531 4.865 10 0 JJAEMN COC(=O)[C@@H]1CC(=O)N(OCc2ccc3ccccc3c2)C12CCN(Cc1cc3ccccc3[nH]1)CC2 ZINC000072147912 569699718 /nfs/dbraw/zinc/69/97/18/569699718.db2.gz IOZKLVIZBVJRJR-SANMLTNESA-N 0 1 497.595 4.809 10 0 JJAEMN CC(C)OC[C@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104982918 569847979 /nfs/dbraw/zinc/84/79/79/569847979.db2.gz YGLZZIDEEFVFIQ-WOJBJXKFSA-N 0 1 469.384 4.914 10 0 JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)C[C@H]1C ZINC000004732481 194394080 /nfs/dbraw/zinc/39/40/80/194394080.db2.gz JWOSUIXIGJLZOT-SNVBAGLBSA-N 0 1 477.302 4.566 10 0 JJAEMN COc1ccc(C(=O)NCCCOc2cccc(CN3CCN(c4cccc(C)c4C)CC3)c2)cc1 ZINC000014884964 523695111 /nfs/dbraw/zinc/69/51/11/523695111.db2.gz WRRXMVKHNSHYKR-UHFFFAOYSA-N 0 1 487.644 4.833 10 0 JJAEMN COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cc(-c2ccccc2)on1)C3 ZINC000014882618 524522172 /nfs/dbraw/zinc/52/21/72/524522172.db2.gz ZKMZYUFHZMZOQY-HXUWFJFHSA-N 0 1 498.608 4.817 10 0 JJAEMN COc1ccc(N2N[C@H](c3ccccc3)[C@@H](Sc3nc(-c4ccc(C)cc4)n[nH]3)C2=O)cc1 ZINC000096336866 536714234 /nfs/dbraw/zinc/71/42/34/536714234.db2.gz CRNFCCYDJVZOGC-FGZHOGPDSA-N 0 1 457.559 4.542 10 0 JJAEMN COCOc1ccc(-c2oc3c(CC=C(C)C)c(OCOC)cc(O)c3c(=O)c2OCOC)cc1 ZINC000065739952 569676395 /nfs/dbraw/zinc/67/63/95/569676395.db2.gz PEZYJMSUFWJXLX-UHFFFAOYSA-N 0 1 486.517 4.622 10 0 in-vitro JJAEMN CC(C)OC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146369 519771890 /nfs/dbraw/zinc/77/18/90/519771890.db2.gz YGLZZIDEEFVFIQ-PMACEKPBSA-N 0 1 469.384 4.914 10 0 JJAEMN CCN(C(=O)[C@@H](NS(=O)(=O)c1ccc(Br)s1)c1ccccc1)c1cccc(C)c1 ZINC000009559393 555354136 /nfs/dbraw/zinc/35/41/36/555354136.db2.gz PQAOTTDEDYSDGD-FQEVSTJZSA-N 0 1 493.448 4.892 10 0 JJAEMN O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)C(c1ccccc1)S(=O)(=O)Cc1ccccc1 ZINC000048547832 569846476 /nfs/dbraw/zinc/84/64/76/569846476.db2.gz PJJQJQGJQWAPPZ-NRFANRHFSA-N 0 1 462.354 4.857 10 0 JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(C(C)C)cc2)C[C@@H]1C ZINC000004732452 194394172 /nfs/dbraw/zinc/39/41/72/194394172.db2.gz UGULWNXUVPVSNY-ZDUSSCGKSA-N 0 1 451.386 4.671 10 0 JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cc(Cl)ccc2C)C[C@@H]1C ZINC000004759263 194395429 /nfs/dbraw/zinc/39/54/29/194395429.db2.gz CTUZSQMQMJCVEY-NSHDSACASA-N 0 1 457.777 4.509 10 0 JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cc(Cl)ccc2C)C[C@H]1C ZINC000004759261 194395438 /nfs/dbraw/zinc/39/54/38/194395438.db2.gz CTUZSQMQMJCVEY-LLVKDONJSA-N 0 1 457.777 4.509 10 0 JJAEMN Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3[nH]nc4c3CCc3ccccc3-4)cc2)c1 ZINC000009728335 555462557 /nfs/dbraw/zinc/46/25/57/555462557.db2.gz IPNBNYJXDMRBJS-UHFFFAOYSA-N 0 1 458.543 4.537 10 0 JJAEMN CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000028642411 563073012 /nfs/dbraw/zinc/07/30/12/563073012.db2.gz KJYVCGYIKICZEW-OAQYLSRUSA-N 0 1 499.080 4.771 10 0 JJAEMN CCCN1CCN(c2nn3c(nc(-c4ccc(OC)c(O)c4)c3NC3CCCCCC3)s2)CC1 ZINC000064746086 569625190 /nfs/dbraw/zinc/62/51/90/569625190.db2.gz WFHUCAVZBWKGJT-UHFFFAOYSA-N 0 1 484.670 4.839 10 0 JJAEMN COc1cccc(CN2CCC(c3nc(C)ccc3C(=O)NCc3ccccc3F)CC2)c1OC ZINC000034725859 569652767 /nfs/dbraw/zinc/65/27/67/569652767.db2.gz UUFIVKSVYMBYMO-UHFFFAOYSA-N 0 1 477.580 4.856 10 0 JJAEMN CN1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC3)CC1 ZINC000035829567 569713093 /nfs/dbraw/zinc/71/30/93/569713093.db2.gz QEAOWVVYLOMYLP-UHFFFAOYSA-N 0 1 497.430 4.792 10 0 JJAEMN COc1cc(CN2C(=O)CC[C@@H]3CN(C/C(Cl)=C/c4ccccc4)CC[C@@H]32)cc(OC)c1OC ZINC000020452222 522364594 /nfs/dbraw/zinc/36/45/94/522364594.db2.gz WPZPCVHFVBYGIQ-XIKSMFTRSA-N 0 1 485.024 4.805 10 0 JJAEMN COC(=O)[C@@H]1CCCN1C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 ZINC000014986382 523694006 /nfs/dbraw/zinc/69/40/06/523694006.db2.gz PLRCJKZUQRWVDR-SANMLTNESA-N 0 1 463.622 4.644 10 0 JJAEMN Cc1ccc(C)c(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCc2cccnc2)c1 ZINC000012246330 524103981 /nfs/dbraw/zinc/10/39/81/524103981.db2.gz ARYJGSMRVDNYOY-RDGATRHJSA-N 0 1 471.630 4.626 10 0 JJAEMN O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2O)C1=O)Nc1ccccc1F ZINC000033293750 526715732 /nfs/dbraw/zinc/71/57/32/526715732.db2.gz CKLGFWLDCKWTBE-MKMNVTDBSA-N 0 1 485.718 4.622 10 0 JJAEMN CCCOP(=O)(OCCC)C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000020595435 555839028 /nfs/dbraw/zinc/83/90/28/555839028.db2.gz KTVACUKSEYNSNO-UHFFFAOYSA-N 0 1 471.356 4.832 10 0 JJAEMN CC(C)c1ccc(CN2CCN(c3nc4ccccc4c4nnc(-c5ccco5)n43)CC2)cc1 ZINC000034675382 569641133 /nfs/dbraw/zinc/64/11/33/569641133.db2.gz RLHHPFFTEWGJCR-UHFFFAOYSA-N 0 1 452.562 4.983 10 0 JJAEMN COc1ccc(C(=O)N(c2ccc(OC)cc2)C2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1 ZINC000034682775 569644159 /nfs/dbraw/zinc/64/41/59/569644159.db2.gz DZTINFWIWVEWBM-UHFFFAOYSA-N 0 1 488.584 4.786 10 0 JJAEMN CC(C)OC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104982922 569847975 /nfs/dbraw/zinc/84/79/75/569847975.db2.gz YGLZZIDEEFVFIQ-VQTJNVASSA-N 0 1 469.384 4.914 10 0 JJAEMN COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3C)cc1 ZINC000003634476 194345086 /nfs/dbraw/zinc/34/50/86/194345086.db2.gz GXEXFQAMYREWDU-UHFFFAOYSA-N 0 1 463.559 4.857 10 0 JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(C(C)C)cc2)C[C@H]1C ZINC000004732449 194394070 /nfs/dbraw/zinc/39/40/70/194394070.db2.gz UGULWNXUVPVSNY-CYBMUJFWSA-N 0 1 451.386 4.671 10 0 JJAEMN CC(C)OC[C@H](O)CN(Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146368 519773945 /nfs/dbraw/zinc/77/39/45/519773945.db2.gz YGLZZIDEEFVFIQ-UXHICEINSA-N 0 1 469.384 4.914 10 0 JJAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(C(C)C)cc3)c21 ZINC000004732230 521155102 /nfs/dbraw/zinc/15/51/02/521155102.db2.gz CXLVMOGHVADBDJ-UHFFFAOYSA-N 0 1 451.386 4.672 10 0 JJAEMN COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5ccco5)CC4)ccc3o2)cc1OC ZINC000014971348 524629587 /nfs/dbraw/zinc/62/95/87/524629587.db2.gz UHTPTLZIGMAAHT-UHFFFAOYSA-N 0 1 476.529 4.779 10 0 JJAEMN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c21 ZINC000002496499 554228242 /nfs/dbraw/zinc/22/82/42/554228242.db2.gz YOWLLJSCESWJKF-UHFFFAOYSA-N 0 1 489.313 4.568 10 0 JJAEMN COc1cc(Cl)cc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000010475408 555718933 /nfs/dbraw/zinc/71/89/33/555718933.db2.gz VIGMOMPCPVUVMG-UHFFFAOYSA-N 0 1 482.009 4.785 10 0 JJAEMN Cc1oc(-c2ccccc2NC(=O)c2ccccc2)nc1CNC(=O)Cc1nc(-c2ccccc2)n[nH]1 ZINC000015000830 555845370 /nfs/dbraw/zinc/84/53/70/555845370.db2.gz WNHOYWLKQHVVKD-UHFFFAOYSA-N 0 1 492.539 4.546 10 0 JJAEMN Cc1oc(-c2ccccc2NC(=O)c2ccccc2)nc1CNC(=O)Cc1n[nH]c(-c2ccccc2)n1 ZINC000015000830 555845374 /nfs/dbraw/zinc/84/53/74/555845374.db2.gz WNHOYWLKQHVVKD-UHFFFAOYSA-N 0 1 492.539 4.546 10 0 JJAEMN Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCCc5ccccc5F)cc4c3)CC2)o1 ZINC000015005065 555849894 /nfs/dbraw/zinc/84/98/94/555849894.db2.gz RBHHDAMUPXGZHQ-UHFFFAOYSA-N 0 1 476.548 4.929 10 0 JJAEMN CC[N@H+]1CC[C@H]2[C@H](c3ccc(C(=O)[O-])cc3)c3cc(C)c(I)cc3[C@H]2C1 ZINC000003952454 562930718 /nfs/dbraw/zinc/93/07/18/562930718.db2.gz BSSDFCDPPXIOTN-PBEJRMEISA-N 0 1 461.343 4.869 10 0 JJAEMN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCN(C)CC4)cc3)nnc2c1 ZINC000028702854 563074786 /nfs/dbraw/zinc/07/47/86/563074786.db2.gz LRRYSZJODUIJIM-UHFFFAOYSA-N 0 1 482.632 4.987 10 0 JJAEMN CC(C)C[C@]1(C2CCN(Cc3ccc4nsnc4c3)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000020453829 519425202 /nfs/dbraw/zinc/42/52/02/519425202.db2.gz JOACDJAVFPCJEC-RUZDIDTESA-N 0 1 497.690 4.544 10 0 JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(C)c(Cl)c2)C[C@H]1C ZINC000020114121 555651875 /nfs/dbraw/zinc/65/18/75/555651875.db2.gz UXPRJLHVDJYMIM-LLVKDONJSA-N 0 1 457.777 4.509 10 0 JJAEMN COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cccnc5)CC4)ccc3o2)cc1OC ZINC000014989965 555842266 /nfs/dbraw/zinc/84/22/66/555842266.db2.gz YMSGUKMOEHWKMN-UHFFFAOYSA-N 0 1 487.556 4.581 10 0 JJAEMN COc1ccc2ccccc2c1CN1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C ZINC000012162174 555931290 /nfs/dbraw/zinc/93/12/90/555931290.db2.gz WFYYCUDTNXYNLU-CYFREDJKSA-N 0 1 474.630 4.985 10 0 JJAEMN CC(C)C[C@@]1(C2CCN(Cc3ccc4nsnc4c3)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000020453827 519288062 /nfs/dbraw/zinc/28/80/62/519288062.db2.gz JOACDJAVFPCJEC-VWLOTQADSA-N 0 1 497.690 4.544 10 0 JJAEMN COc1ccc(C(=O)NCc2nc(-c3ccccc3NS(=O)(=O)c3cccc(F)c3)oc2C)cc1 ZINC000012246640 523715966 /nfs/dbraw/zinc/71/59/66/523715966.db2.gz IPEIJVZZOXOVOJ-UHFFFAOYSA-N 0 1 495.532 4.529 10 0 JJAEMN CN(CCc1ccccn1)C(=O)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1 ZINC000015004737 555849494 /nfs/dbraw/zinc/84/94/94/555849494.db2.gz UETCRFJFAZEEHD-UHFFFAOYSA-N 0 1 487.575 4.765 10 0 JJAEMN COC(=O)[C@H]1CC(=O)N(OCc2ccc3ccccc3c2)C12CCN(Cc1cc3ccccc3[nH]1)CC2 ZINC000072147913 569699745 /nfs/dbraw/zinc/69/97/45/569699745.db2.gz IOZKLVIZBVJRJR-AREMUKBSSA-N 0 1 497.595 4.809 10 0 JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cccc(C(F)(F)F)c2)C[C@H]1C ZINC000004732338 519638906 /nfs/dbraw/zinc/63/89/06/519638906.db2.gz XKNBMVIJOJGBOY-SNVBAGLBSA-N 0 1 477.302 4.566 10 0 JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cccc(C(F)(F)F)c2)C[C@@H]1C ZINC000004732341 519639053 /nfs/dbraw/zinc/63/90/53/519639053.db2.gz XKNBMVIJOJGBOY-JTQLQIEISA-N 0 1 477.302 4.566 10 0 JJAEMN COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccc(C)cc3)C2)cc1 ZINC000012246347 525108473 /nfs/dbraw/zinc/10/84/73/525108473.db2.gz BLPQQFJEWLCSPN-FTJBHMTQSA-N 0 1 486.641 4.703 10 0 JJAEMN COc1ccc(N2N[C@@H](c3ccccc3)[C@@H](Sc3nc(-c4ccc(C)cc4)n[nH]3)C2=O)cc1 ZINC000096336862 536713713 /nfs/dbraw/zinc/71/37/13/536713713.db2.gz CRNFCCYDJVZOGC-FCHUYYIVSA-N 0 1 457.559 4.542 10 0 JJAEMN Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1 ZINC000013805066 555622980 /nfs/dbraw/zinc/62/29/80/555622980.db2.gz NLGSHZDQUKRUEL-UHFFFAOYSA-N 0 1 483.572 4.730 10 0 JJAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(C)c(Cl)c2)C[C@@H]1C ZINC000020114123 555651668 /nfs/dbraw/zinc/65/16/68/555651668.db2.gz UXPRJLHVDJYMIM-NSHDSACASA-N 0 1 457.777 4.509 10 0 JJAEMN COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 ZINC000143175007 569867589 /nfs/dbraw/zinc/86/75/89/569867589.db2.gz KAXNDTMKFONXJM-UHFFFAOYSA-N 0 1 487.603 4.762 10 0 JJAEMN