smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Cn1c(-c2ccc(F)cc2)cnc1SCc1nnc2n1c1ccccc1c(=O)n2C ZINC000012604125 195049111 /nfs/dbraw/zinc/04/91/11/195049111.db2.gz WHZFYPJWSIJWHL-UHFFFAOYSA-N 0 0 462.554 4.532 10 10 JJCERN Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000033315761 526088969 /nfs/dbraw/zinc/08/89/69/526088969.db2.gz LPSIOLZZDJSMHY-SRZZPIQSSA-N 0 0 494.504 4.816 10 10 JJCERN Cc1ccc(CN2C(=O)/C(=C\c3c(NCC(C)C)nc4ccc(C)cn4c3=O)SC2=S)cc1 ZINC000033351754 524427423 /nfs/dbraw/zinc/42/74/23/524427423.db2.gz SPYZKUQYQNETSK-RGVLZGJSSA-N 0 0 478.643 4.781 10 10 JJCERN COc1ccc(I)cc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000033457956 524334822 /nfs/dbraw/zinc/33/48/22/524334822.db2.gz BZPBZDJKIUGZMC-YBEGLDIGSA-N 0 0 467.353 4.701 10 10 JJCERN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(NCC(C)C)nc12 ZINC000033351584 525455745 /nfs/dbraw/zinc/45/57/45/525455745.db2.gz SGCHVHHJVDQLDU-XSFVSMFZSA-N 0 0 478.643 4.515 10 10 JJCERN CCN1C(=O)/C(=C\c2cccc(OC(=O)c3ccccc3I)c2)SC1=S ZINC000006470600 521516124 /nfs/dbraw/zinc/51/61/24/521516124.db2.gz UFMDUGCOCPGFQX-LFIBNONCSA-N 0 0 495.363 4.732 10 10 JJCERN COc1cc(/C=C2/SC(=S)N(CCCc3ccccc3)C2=O)c(Br)cc1O ZINC000033740791 521955833 /nfs/dbraw/zinc/95/58/33/521955833.db2.gz IGOKCIDDYCJLHC-WOJGMQOQSA-N 0 0 464.406 4.997 10 10 JJCERN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)c(Cl)c2)c1C ZINC000003652111 194350339 /nfs/dbraw/zinc/35/03/39/194350339.db2.gz KMOLUPPZQBJSES-JLDPKJTDSA-N 0 0 484.980 4.608 10 10 JJCERN Cc1ccc2nc(NCC(C)C)c(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1 ZINC000033351706 526254367 /nfs/dbraw/zinc/25/43/67/526254367.db2.gz GMMSIVBKPCYJGI-VXLYETTFSA-N 0 0 482.606 4.611 10 10 JJCERN COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4C[C@@H](C)O[C@H](C)C4)c32)cc1Cl ZINC000017418531 556260714 /nfs/dbraw/zinc/26/07/14/556260714.db2.gz VKYLTUMTTHDGNC-ZIAGYGMSSA-N 0 0 458.942 4.970 10 10 JJCERN CC[N@H+](Cc1ccncc1)Cc1c([O-])ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000205744098 569874243 /nfs/dbraw/zinc/87/42/43/569874243.db2.gz IGRGLGHQFJOWOD-UHFFFAOYSA-N 0 0 454.482 4.689 10 10 JJCERN COc1ccc(-c2cnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1 ZINC000001355653 194101183 /nfs/dbraw/zinc/10/11/83/194101183.db2.gz QFQXXEYEUFHIMK-UHFFFAOYSA-N 0 0 463.515 4.660 10 10 JJCERN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)c(Cl)c2)c1C ZINC000003652105 194350260 /nfs/dbraw/zinc/35/02/60/194350260.db2.gz KMOLUPPZQBJSES-BCVDLATCSA-N 0 0 484.980 4.608 10 10 JJCERN CC(=O)N1c2ccc(S(=O)(=O)NCc3cc(C)n(-c4ccc(Cl)cc4)c3C)cc2C[C@@H]1C ZINC000021044921 195271711 /nfs/dbraw/zinc/27/17/11/195271711.db2.gz RWCLDXMHHQZXOK-INIZCTEOSA-N 0 0 472.010 4.524 10 10 JJCERN CCOc1cc(/C=C2\C(C)=NN(c3ccccc3)C2=O)ccc1OCC(=O)NCc1ccccc1 ZINC000013915575 520629757 /nfs/dbraw/zinc/62/97/57/520629757.db2.gz NEKZULUNNIXRGL-LFVJCYFKSA-N 0 0 469.541 4.587 10 10 JJCERN CCOc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000020176485 521033682 /nfs/dbraw/zinc/03/36/82/521033682.db2.gz ODRQTPXRGNEBCE-CJLVFECKSA-N 0 0 488.565 4.851 10 10 JJCERN COc1ccc(I)cc1/C=C1\SC(=S)N(c2ccccc2)C1=O ZINC000033458322 524334958 /nfs/dbraw/zinc/33/49/58/524334958.db2.gz IUAADDZNZUGYJM-GDNBJRDFSA-N 0 0 453.326 4.706 10 10 JJCERN Oc1ccc(I)cc1[C@H](Nc1ccccn1)c1ccc2cccnc2c1O ZINC000036245363 526350809 /nfs/dbraw/zinc/35/08/09/526350809.db2.gz KDYSFBKHDIGEIC-HXUWFJFHSA-N 0 0 469.282 4.847 10 10 JJCERN COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4C[C@@H](C)O[C@@H](C)C4)c32)cc1Cl ZINC000017418535 556260652 /nfs/dbraw/zinc/26/06/52/556260652.db2.gz VKYLTUMTTHDGNC-OKILXGFUSA-N 0 0 458.942 4.970 10 10 JJCERN CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C ZINC000013643742 562980512 /nfs/dbraw/zinc/98/05/12/562980512.db2.gz ZKJFNNNFBXEDAX-UHFFFAOYSA-N 0 0 465.493 4.981 10 10 JJCERN CC(=O)N1c2ccc(S(=O)(=O)NCc3cc(C)n(-c4ccc(Cl)cc4)c3C)cc2C[C@H]1C ZINC000021044915 195271681 /nfs/dbraw/zinc/27/16/81/195271681.db2.gz RWCLDXMHHQZXOK-MRXNPFEDSA-N 0 0 472.010 4.524 10 10 JJCERN CC(C)CNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N([C@@H](C)c2ccccc2)C1=O ZINC000033910661 519749590 /nfs/dbraw/zinc/74/95/90/519749590.db2.gz OREUHRZVDCBBFO-HUCUOGIVSA-N 0 0 464.616 4.725 10 10 JJCERN CCCCCCN1C(=O)/C(=C\c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000033351528 520074072 /nfs/dbraw/zinc/07/40/72/520074072.db2.gz ZOJDDEFRFVLYSE-QGOAFFKASA-N 0 0 458.653 4.852 10 10 JJCERN CCOC(=O)COc1ccc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc1OCC ZINC000013914837 520801175 /nfs/dbraw/zinc/80/11/75/520801175.db2.gz JOOSTKPTFWSXFG-ODLFYWEKSA-N 0 0 476.451 4.852 10 10 JJCERN COc1ccc(CCN2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)cc1OC ZINC000002699407 523943998 /nfs/dbraw/zinc/94/39/98/523943998.db2.gz YRZWOMOJLRFQLE-PDGQHHTCSA-N 0 0 464.406 4.910 10 10 JJCERN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)c(NCC(C)C)nc12 ZINC000034367702 525454312 /nfs/dbraw/zinc/45/43/12/525454312.db2.gz PEBVJJAAYQLLRU-YBFXNURJSA-N 0 0 482.606 4.611 10 10 JJCERN Cc1ccc(-c2ccc(/C=C3\SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)cc1[N+](=O)[O-] ZINC000020407209 525742830 /nfs/dbraw/zinc/74/28/30/525742830.db2.gz WSWBCYLQIQAMTO-UNOMPAQXSA-N 0 0 465.512 4.709 10 10 JJCERN CCOC(=O)[C@@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C ZINC000040430315 563143663 /nfs/dbraw/zinc/14/36/63/563143663.db2.gz ZFKIBWYUMBAGLZ-DEOSSOPVSA-N 0 0 471.575 4.506 10 10 JJCERN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCOC)C2=O)cc1 ZINC000002967977 194185745 /nfs/dbraw/zinc/18/57/45/194185745.db2.gz IJLDDKLUTPOEST-RCCKNPSSSA-N 0 0 465.600 4.786 10 10 JJCERN CCCC[C@@H](CC)CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCC2)SC1=S ZINC000033444748 521026488 /nfs/dbraw/zinc/02/64/88/521026488.db2.gz SJTYUDHYZMEPJG-VXNZKSKFSA-N 0 0 470.664 4.712 10 10 JJCERN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3nnc(CC(C)C)s3)C2=O)cc1 ZINC000033590446 523873876 /nfs/dbraw/zinc/87/38/76/523873876.db2.gz LQHICXYRKNOPFA-GHRIWEEISA-N 0 0 474.677 4.919 10 10 JJCERN Cc1cc(C=C2NC(=S)NC2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000033352239 526091283 /nfs/dbraw/zinc/09/12/83/526091283.db2.gz RXNNYJATMMGWEV-NDENLUEZSA-N 0 0 450.545 4.910 10 10 JJCERN Cc1ccc2nc(NCC(C)C)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1 ZINC000033351667 526253784 /nfs/dbraw/zinc/25/37/84/526253784.db2.gz FKXPGBRATMANMO-DEDYPNTBSA-N 0 0 478.643 4.515 10 10 JJCERN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2c(O)ccc3ccccc32)NC(=O)N1 ZINC000020568885 555822297 /nfs/dbraw/zinc/82/22/97/555822297.db2.gz SJVPNURISMSAGT-HXUWFJFHSA-N 0 0 452.308 4.575 10 10 JJCERN COc1ccc(N2CCN(C(=O)c3cc(-c4cccc(OC)c4)nc4ccccc43)CC2)cc1 ZINC000016568248 524418761 /nfs/dbraw/zinc/41/87/61/524418761.db2.gz AVITWHRSNLCUHI-UHFFFAOYSA-N 0 0 453.542 4.881 10 10 JJCERN COc1ccc(N2CCN(c3nc(Cl)nc(Nc4cccc(C(F)(F)F)c4)n3)CC2)cc1 ZINC000020249085 555743371 /nfs/dbraw/zinc/74/33/71/555743371.db2.gz RVKZQKCVCQOXNT-UHFFFAOYSA-N 0 0 464.879 4.623 10 10 JJCERN CCN1C(=O)/C(=C\c2cccc(OC)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])SC1=S ZINC000034702102 563114714 /nfs/dbraw/zinc/11/47/14/563114714.db2.gz LGCMVDLTQWHUBD-SXGWCWSVSA-N 0 0 461.477 4.525 10 10 JJCERN Cc1ccc2nc(NCC(C)C)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 ZINC000033351589 526254272 /nfs/dbraw/zinc/25/42/72/526254272.db2.gz IAVYFGHHOOGHPY-WOJGMQOQSA-N 0 0 456.637 4.605 10 10 JJCERN CCCn1cnc2sc(C(=O)N(Cc3ccco3)Cc3ccc(N(C)C)cc3)c(C)c2c1=O ZINC000002921666 554410929 /nfs/dbraw/zinc/41/09/29/554410929.db2.gz VAQJDTYPSGOXGM-UHFFFAOYSA-N 0 0 464.591 4.678 10 10 JJCERN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2c(O)ccc3ccccc32)NC(=O)N1 ZINC000020568884 555822271 /nfs/dbraw/zinc/82/22/71/555822271.db2.gz SJVPNURISMSAGT-FQEVSTJZSA-N 0 0 452.308 4.575 10 10 JJCERN COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4C[C@H](C)O[C@@H](C)C4)c32)cc1Cl ZINC000017418527 556260826 /nfs/dbraw/zinc/26/08/26/556260826.db2.gz VKYLTUMTTHDGNC-KBPBESRZSA-N 0 0 458.942 4.970 10 10 JJCERN O=[N+]([O-])c1cc(Cl)c(/N=N/c2ccc(N(CCO)CCO)cc2Cl)c(Br)c1 ZINC000031319265 556395841 /nfs/dbraw/zinc/39/58/41/556395841.db2.gz WZYPIHOBHDXNJL-QZQOTICOSA-N 0 0 478.130 4.871 10 10 JJCERN CCCCCCN1C(=O)/C(=C\c2c(NCC(C)C)nc3ccc(C)cn3c2=O)SC1=S ZINC000033351513 520075268 /nfs/dbraw/zinc/07/52/68/520075268.db2.gz QEARMMQTDWQESB-LDADJPATSA-N 0 0 458.653 4.852 10 10 JJCERN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=C(C)NCc2ccc(F)cc2)cc1 ZINC000020288578 523878467 /nfs/dbraw/zinc/87/84/67/523878467.db2.gz QQSNZSZNXIQRCA-XQNSMLJCSA-N 0 0 460.465 4.557 10 10 JJCERN CCOC(=O)[C@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C ZINC000040430317 563143656 /nfs/dbraw/zinc/14/36/56/563143656.db2.gz ZFKIBWYUMBAGLZ-XMMPIXPASA-N 0 0 471.575 4.506 10 10 JJCERN CCCC[C@H](CC)CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCC2)SC1=S ZINC000033444749 521167911 /nfs/dbraw/zinc/16/79/11/521167911.db2.gz SJTYUDHYZMEPJG-BYFYWULKSA-N 0 0 470.664 4.712 10 10 JJCERN Oc1ccc(I)cc1[C@@H](Nc1ccccn1)c1ccc2cccnc2c1O ZINC000036245361 526350689 /nfs/dbraw/zinc/35/06/89/526350689.db2.gz KDYSFBKHDIGEIC-FQEVSTJZSA-N 0 0 469.282 4.847 10 10 JJCERN Cc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1c(C)cccc1C ZINC000003659406 194354866 /nfs/dbraw/zinc/35/48/66/194354866.db2.gz FAGUBAKOHOWKCY-UCQKPKSFSA-N 0 0 456.546 4.551 10 10 JJCERN CC(C)CNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2Cl)C1=O ZINC000033351723 519749626 /nfs/dbraw/zinc/74/96/26/519749626.db2.gz BOLHRSXXEYEYLL-WOJGMQOQSA-N 0 0 485.034 4.817 10 10 JJCERN CC[C@@H]1CCCCN1C(=O)CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000033390276 523150180 /nfs/dbraw/zinc/15/01/80/523150180.db2.gz ZWLJICFFQRRKDS-UDLNKVAWSA-N 0 0 467.454 4.832 10 10 JJCERN COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5ccc(OC)c(OC)c5)cc43)CC2)cc1 ZINC000035512232 569698491 /nfs/dbraw/zinc/69/84/91/569698491.db2.gz LDRNTJACLULVSP-UHFFFAOYSA-N 0 0 498.583 4.840 10 10 JJCERN