smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cn3)cnc2n1 ZINC000001537971 562922552 /nfs/dbraw/zinc/92/25/52/562922552.db2.gz HRTMZTGVOSHAEF-LBPRGKRZSA-N -2 0 440.420 -0.188 1 0 IBAFRL Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])nc3)cnc2n1 ZINC000001537973 562922587 /nfs/dbraw/zinc/92/25/87/562922587.db2.gz BRMUUKXHRRCUMT-LBPRGKRZSA-N -2 0 440.420 -0.188 1 0 IBAFRL [NH3+]CC(=O)Nc1ccc(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c12 ZINC000001649356 562923786 /nfs/dbraw/zinc/92/37/86/562923786.db2.gz XUIJAFKFOSHHEL-UHFFFAOYSA-N -2 0 440.433 -0.523 1 0 IBAFRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])nc3)cnc2n1 ZINC000001763930 562924537 /nfs/dbraw/zinc/92/45/37/562924537.db2.gz UPOHOVJEYGHIPY-NSHDSACASA-N -2 0 441.408 -0.361 1 0 IBAFRL O=C([O-])CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])cc1)C(=O)[O-] ZINC000003870988 562939111 /nfs/dbraw/zinc/93/91/11/562939111.db2.gz NDDOUBGQRWFVQM-QWHCGFSZSA-N -3 0 428.419 -0.028 1 0 in-vivo IBAFRL Nc1nc(=O)c(CCCOc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(N)[nH]1 ZINC000004770750 562943554 /nfs/dbraw/zinc/94/35/54/562943554.db2.gz OMMVRUKMUVIFFB-ZDUSSCGKSA-N -2 0 433.421 -0.006 1 0 IBAFRL CNc1ncnc2c1ncn2[C@H]1C[C@@H](OP(=O)([O-])[O-])[C@H](COP(=O)([O-])[O-])O1 ZINC000008034977 562949013 /nfs/dbraw/zinc/94/90/13/562949013.db2.gz CCPLITQNIFLYQB-GJMOJQLCSA-N -4 0 425.231 -0.257 1 0 IBAFRL CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@H](COP(=O)([O-])[O-])O1 ZINC000008036055 562949097 /nfs/dbraw/zinc/94/90/97/562949097.db2.gz CCPLITQNIFLYQB-BIIVOSGPSA-N -4 0 425.231 -0.257 1 0 IBAFRL O=C([O-])CNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1 ZINC000013442982 562986555 /nfs/dbraw/zinc/98/65/55/562986555.db2.gz VKBJTKSBFZCOQD-GLKHRUGKSA-N -2 0 433.398 -0.843 1 0 IBAFRL Nc1nnc([C@@H]2CCN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C2=O)c(=O)[n-]1 ZINC000013453798 562987533 /nfs/dbraw/zinc/98/75/33/562987533.db2.gz BPPDXEYNAGIVIS-RYUDHWBXSA-N -3 0 444.404 -0.272 1 0 IBAFRL Nc1nnc([C@H]2CCN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C2=O)c(=O)[n-]1 ZINC000013453803 562987622 /nfs/dbraw/zinc/98/76/22/562987622.db2.gz BPPDXEYNAGIVIS-NEPJUHHUSA-N -3 0 444.404 -0.272 1 0 IBAFRL NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CC(=O)[O-])CC(=O)[O-])cc2s1 ZINC000013472916 562988162 /nfs/dbraw/zinc/98/81/62/562988162.db2.gz VKJHENWKCUYAKS-UHFFFAOYSA-N -2 0 447.447 -0.663 1 0 IBAFRL O=C([O-])CC[C@H](NC(=O)c1ccc(NC[C@H]2CNc3[nH]c(=O)[nH]c(=O)c3N2)cc1)C(=O)[O-] ZINC000013525743 560218689 /nfs/dbraw/zinc/21/86/89/560218689.db2.gz PYMHUTZITGQKAY-RYUDHWBXSA-N -2 0 446.420 -0.159 1 0 in-vitro IBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000013526360 562991758 /nfs/dbraw/zinc/99/17/58/562991758.db2.gz CMFBYJIEWMPQKB-LBPRGKRZSA-N -2 0 440.420 -0.122 1 0 IBAFRL Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1I ZINC000013547846 560219585 /nfs/dbraw/zinc/21/95/85/560219585.db2.gz JYCZFDPCUJKMMG-RRKCRQDMSA-N -2 0 433.095 -0.812 1 0 in-vitro IBAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O ZINC000013556651 562993200 /nfs/dbraw/zinc/99/32/00/562993200.db2.gz OEHQWQRKDKDFPD-STQMWFEESA-N -3 0 431.338 -0.960 1 0 IBAFRL [NH3+][C@H](CCC(=O)N[C@@H](CS[C@@H](C(=O)[O-])c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000013673723 563000308 /nfs/dbraw/zinc/00/03/08/563000308.db2.gz RPGCLEDOBWZAJI-TYNCELHUSA-N -2 0 441.462 -0.577 1 0 IBAFRL [NH3+][C@H](CCC(=O)N[C@@H](CS[C@H](C(=O)[O-])c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000013673727 563000312 /nfs/dbraw/zinc/00/03/12/563000312.db2.gz RPGCLEDOBWZAJI-XUJVJEKNSA-N -2 0 441.462 -0.577 1 0 IBAFRL Nc1nc(=O)c(CCCNc2cnc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s2)c(N)[nH]1 ZINC000013737687 563002581 /nfs/dbraw/zinc/00/25/81/563002581.db2.gz AYSIPLPKKFUMDU-QMMMGPOBSA-N -2 0 439.454 -0.517 1 0 IBAFRL Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O1 ZINC000013776830 563005907 /nfs/dbraw/zinc/00/59/07/563005907.db2.gz FCTUCHUTNSXNIZ-KVQBGUIXSA-N -4 0 445.649 -0.063 1 0 IBAFRL CN(C)c1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O1 ZINC000013776839 563005850 /nfs/dbraw/zinc/00/58/50/563005850.db2.gz TZNJXWNOXGZMDL-DJLDLDEBSA-N -4 0 439.258 -0.233 1 0 IBAFRL CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])C[C@H]1OP(=O)([O-])[O-] ZINC000013776847 563005874 /nfs/dbraw/zinc/00/58/74/563005874.db2.gz IZSBZSQDVKIOPM-MVKOHCKWSA-N -4 0 425.231 -0.257 1 0 IBAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000013779589 563006152 /nfs/dbraw/zinc/00/61/52/563006152.db2.gz WOLIJLUUAXNSEH-STQMWFEESA-N -4 0 432.322 -0.361 1 0 IBAFRL CNc1nc(N)nc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O1 ZINC000013797162 563007457 /nfs/dbraw/zinc/00/74/57/563007457.db2.gz CZSSROCWQDWVAX-RRKCRQDMSA-N -4 0 440.246 -0.675 1 0 IBAFRL Cc1nc2c(ncnc2N)n1[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O1 ZINC000013797167 563007504 /nfs/dbraw/zinc/00/75/04/563007504.db2.gz WSTAKHMZYILMNZ-XLPZGREQSA-N -4 0 425.231 -0.408 1 0 IBAFRL C=Cc1nc2c(ncnc2N)n1[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O1 ZINC000013797170 563007512 /nfs/dbraw/zinc/00/75/12/563007512.db2.gz QIVDTEHVUOJPAV-LKEWCRSYSA-N -4 0 437.242 -0.074 1 0 IBAFRL Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])S1 ZINC000013797173 563007463 /nfs/dbraw/zinc/00/74/63/563007463.db2.gz HEYHWCIASKGSFO-RRKCRQDMSA-N -4 0 427.272 0.000 1 0 IBAFRL CNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C1 ZINC000013797178 563007456 /nfs/dbraw/zinc/00/74/56/563007456.db2.gz IHQMVABLPLRMMJ-PRJMDXOYSA-N -4 0 438.274 -0.012 1 0 IBAFRL Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COC[P@@](=O)([O-])O)O1 ZINC000013797181 563007476 /nfs/dbraw/zinc/00/74/76/563007476.db2.gz GIIWFVBWXMGZIX-XLPZGREQSA-N -3 0 425.231 -0.674 1 0 IBAFRL Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C1 ZINC000013797184 563007518 /nfs/dbraw/zinc/00/75/18/563007518.db2.gz ATUACDJWYMPIOV-BIIVOSGPSA-N -4 0 425.231 -0.674 1 0 IBAFRL COc1nc2c(ncnc2N)n1[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O1 ZINC000013797189 563007464 /nfs/dbraw/zinc/00/74/64/563007464.db2.gz DGPPRNVAKDXMIM-RRKCRQDMSA-N -4 0 441.230 -0.708 1 0 IBAFRL CNc1nc2c(ncnc2N)n1[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O1 ZINC000013797195 563007465 /nfs/dbraw/zinc/00/74/65/563007465.db2.gz MWGMPNWVXBGNNP-RRKCRQDMSA-N -4 0 440.246 -0.675 1 0 IBAFRL CNc1ncnc2c1ncn2[C@@H]1CO[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C1 ZINC000013805580 563008413 /nfs/dbraw/zinc/00/84/13/563008413.db2.gz JAOJJWGDZVGRSB-XHNCKOQMSA-N -4 0 439.258 -0.215 1 0 IBAFRL O=c1nc(NO)c(I)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1 ZINC000013835499 563012162 /nfs/dbraw/zinc/01/21/62/563012162.db2.gz PQKOSAZYYLHUND-RRKCRQDMSA-N -2 0 449.094 -0.593 1 0 IBAFRL Nc1nc(N)c2nc(CNc3ccc(CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000017059597 563021360 /nfs/dbraw/zinc/02/13/60/563021360.db2.gz IGAXGPWXEIYUIR-LBPRGKRZSA-N -2 0 440.420 -0.217 1 0 IBAFRL O=C(Nc1ccn([C@@H]2CS[C@@H](COC(=O)P(=O)([O-])[O-])O2)c(=O)n1)P(=O)([O-])[O-] ZINC000026287564 563030817 /nfs/dbraw/zinc/03/08/17/563030817.db2.gz UKYAQIWVWULHGI-BQBZGAKWSA-N -4 0 445.239 -0.145 1 0 IBAFRL O=C(Nc1ccn([C@H]2CS[C@@H](COC(=O)P(=O)([O-])[O-])O2)c(=O)n1)P(=O)([O-])[O-] ZINC000026287569 563030834 /nfs/dbraw/zinc/03/08/34/563030834.db2.gz UKYAQIWVWULHGI-RQJHMYQMSA-N -4 0 445.239 -0.145 1 0 IBAFRL O=C(Nc1ccn([C@@H]2CS[C@H](COC(=O)P(=O)([O-])[O-])O2)c(=O)n1)P(=O)([O-])[O-] ZINC000026287575 563030827 /nfs/dbraw/zinc/03/08/27/563030827.db2.gz UKYAQIWVWULHGI-NKWVEPMBSA-N -4 0 445.239 -0.145 1 0 IBAFRL O=C(Nc1ccn([C@H]2CS[C@H](COC(=O)P(=O)([O-])[O-])O2)c(=O)n1)P(=O)([O-])[O-] ZINC000026287581 563030832 /nfs/dbraw/zinc/03/08/32/563030832.db2.gz UKYAQIWVWULHGI-RNFRBKRXSA-N -4 0 445.239 -0.145 1 0 IBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000026674901 563035456 /nfs/dbraw/zinc/03/54/56/563035456.db2.gz CMFBYJIEWMPQKB-GFCCVEGCSA-N -2 0 440.420 -0.122 1 0 IBAFRL Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])CC(=O)[O-])O2)cc1Br ZINC000027198331 563040509 /nfs/dbraw/zinc/04/05/09/563040509.db2.gz UPKYNEUSMMJCDQ-XLPZGREQSA-N -2 0 428.132 -0.477 1 0 IBAFRL Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cn3)cnc2n1 ZINC000027210603 563040982 /nfs/dbraw/zinc/04/09/82/563040982.db2.gz HRTMZTGVOSHAEF-GFCCVEGCSA-N -2 0 440.420 -0.188 1 0 IBAFRL Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])nc3)cnc2n1 ZINC000027214009 563041040 /nfs/dbraw/zinc/04/10/40/563041040.db2.gz BRMUUKXHRRCUMT-GFCCVEGCSA-N -2 0 440.420 -0.188 1 0 IBAFRL NC(=O)c1nc(CN(C=O)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)cnc1N ZINC000027523251 563042944 /nfs/dbraw/zinc/04/29/44/563042944.db2.gz KLGVXTQVHIXYED-ZDUSSCGKSA-N -2 0 444.404 -0.632 1 0 IBAFRL NC(=O)c1nc(CN(C=O)c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)cnc1N ZINC000027523252 563042889 /nfs/dbraw/zinc/04/28/89/563042889.db2.gz KLGVXTQVHIXYED-CYBMUJFWSA-N -2 0 444.404 -0.632 1 0 IBAFRL C[C@H](NC(=O)[C@]1(C)O[C@@]2(C)CCCC[C@@]2(C)NC1=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000027629411 563044733 /nfs/dbraw/zinc/04/47/33/563044733.db2.gz BKELOVOKSLIEEW-IJOGARHTSA-N -2 0 441.481 -0.078 1 0 IBAFRL C[C@H](NC(=O)[C@]1(C)O[C@]2(C)CCCC[C@@]2(C)NC1=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000027629422 563044713 /nfs/dbraw/zinc/04/47/13/563044713.db2.gz BKELOVOKSLIEEW-RMXLQIEMSA-N -2 0 441.481 -0.078 1 0 IBAFRL CNc1ncnc2c1ncn2[C@@H]1CO[C@@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C1 ZINC000027899825 563048257 /nfs/dbraw/zinc/04/82/57/563048257.db2.gz JAOJJWGDZVGRSB-CIUDSAMLSA-N -4 0 439.258 -0.215 1 0 IBAFRL CNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](COP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C1 ZINC000027978876 563048576 /nfs/dbraw/zinc/04/85/76/563048576.db2.gz IHQMVABLPLRMMJ-BWZBUEFSSA-N -4 0 438.274 -0.012 1 0 IBAFRL [NH3+][C@H](CCC(=O)N[C@H](CS[C@@H](C(=O)[O-])c1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000028525100 563056589 /nfs/dbraw/zinc/05/65/89/563056589.db2.gz RPGCLEDOBWZAJI-LALPHHSUSA-N -2 0 441.462 -0.577 1 0 IBAFRL CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O ZINC000028768872 563064364 /nfs/dbraw/zinc/06/43/64/563064364.db2.gz VRUZVBOLWDATIR-KBPBESRZSA-N -3 0 445.365 -0.699 1 0 IBAFRL Nc1nc(=O)c(CCCOc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(N)[nH]1 ZINC000029210086 563076523 /nfs/dbraw/zinc/07/65/23/563076523.db2.gz OMMVRUKMUVIFFB-CYBMUJFWSA-N -2 0 433.421 -0.006 1 0 IBAFRL Nc1nc(=O)c([C@@H]2CCN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C2=O)n[n-]1 ZINC000029210915 563076585 /nfs/dbraw/zinc/07/65/85/563076585.db2.gz 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