smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000013150500 534567905 /nfs/dbraw/zinc/56/79/05/534567905.db2.gz OFRDFNWDIPDQED-SFHVURJKSA-N 0 0 429.452 1.961 3 5 IDBFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c([C@@H](O)C[N+](=O)[O-])c1C3 ZINC000027315734 563041433 /nfs/dbraw/zinc/04/14/33/563041433.db2.gz XZRNYOJHSMDZJD-JTSKRJEESA-N 0 0 437.408 1.390 1 5 IDBFRN Cc1cn(CO[C@@H]2CO[P@@](=O)(Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2CF)c(=O)[nH]c1=O ZINC000027737169 563046501 /nfs/dbraw/zinc/04/65/01/563046501.db2.gz VFMWJZPDATTZBK-GKXFIBDASA-N 0 0 445.296 1.668 1 5 IDBFRN Nc1ccc([N+](=O)[O-])cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1 ZINC000029125946 563074508 /nfs/dbraw/zinc/07/45/08/563074508.db2.gz ARJKTLVBNOCOHR-OAHLLOKOSA-N 0 0 431.880 1.951 1 5 IDBFRN Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCCC(=O)OCCn1c(C)ncc1[N+](=O)[O-] ZINC000038800433 563098246 /nfs/dbraw/zinc/09/82/46/563098246.db2.gz MXWPWKGDICXNHS-UHFFFAOYSA-N 0 0 438.397 1.470 1 5 IDBFRN Nc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2nc(-c3ccco3)nn21 ZINC000073198884 563170087 /nfs/dbraw/zinc/17/00/87/563170087.db2.gz UBZZYIUJLAFYGC-UHFFFAOYSA-N 0 0 435.404 1.232 1 5 IDBFRN CN(CC(=O)N(C)Cc1ccccc1F)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000095604749 563193806 /nfs/dbraw/zinc/19/38/06/563193806.db2.gz VXJUKILRADOCFB-UHFFFAOYSA-N 0 0 437.449 1.868 1 5 IDBFRN Cc1cc2c(cc1C)[n+]([O-])c(C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)c(C)[n+]2[O-] ZINC000005597208 132275555 /nfs/dbraw/zinc/27/55/55/132275555.db2.gz IERWXMDRVHSQGZ-UHFFFAOYSA-N 0 0 437.456 1.902 1 5 IDBFRN O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)c2nc3ccc4cc5ccccc5cc4c3nc12 ZINC000001857648 562924958 /nfs/dbraw/zinc/92/49/58/562924958.db2.gz NGPQAQPGFXJSES-KURKYZTESA-N 0 0 430.420 1.580 1 5 IDBFRN O=c1[nH]c2c(nc3cc(S(=O)(=O)NCCCN4CCOCC4)ccn32)c2ccccc12 ZINC000045339658 563131933 /nfs/dbraw/zinc/13/19/33/563131933.db2.gz HJPDEFDJLREYSZ-UHFFFAOYSA-N 0 0 441.513 1.330 1 5 IDBFRN CN1C(=O)[C@](O)(Cc2ccccc2O)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12 ZINC000014765791 563015119 /nfs/dbraw/zinc/01/51/19/563015119.db2.gz XNRUYCJWMXPFHD-HTAPYJJXSA-N 0 0 438.440 1.555 1 5 IDBFRN C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2cn(C)cc2[N+](=O)[O-])CC[NH2+]1 ZINC000027099795 563039542 /nfs/dbraw/zinc/03/95/42/563039542.db2.gz AYQBFFNKMHKNDW-LLVKDONJSA-N 0 0 429.408 1.873 1 5 IDBFRN COc1ccc(NC(=O)CNc2c([N+](=O)[O-])cc(C(=O)NCCO)cc2[N+](=O)[O-])cc1 ZINC000027104851 563039789 /nfs/dbraw/zinc/03/97/89/563039789.db2.gz KKACZLLSFRWKSQ-UHFFFAOYSA-N 0 0 433.377 1.284 1 5 IDBFRN C[C@H](NC(=O)CC(=O)Cc1ccccc1)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000029404965 563079429 /nfs/dbraw/zinc/07/94/29/563079429.db2.gz FUHZUQWJUIRRSP-AWEZNQCLSA-N 0 0 426.429 1.356 1 5 IDBFRN COc1ccc(NC(=O)[C@@H](C)Nc2c([N+](=O)[O-])cc(C(=O)NCCO)cc2[N+](=O)[O-])cc1 ZINC000027104854 563039795 /nfs/dbraw/zinc/03/97/95/563039795.db2.gz GKHBUJIPKNYFBY-LLVKDONJSA-N 0 0 447.404 1.673 1 5 IDBFRN O=C(c1ccco1)N1CCN([C@@H]2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1 ZINC000061923712 563149633 /nfs/dbraw/zinc/14/96/33/563149633.db2.gz USJAADVCYSJIQO-QGZVFWFLSA-N 0 0 434.474 1.160 3 5 IDBFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cc4c(c([N+](=O)[O-])c2cc1C3)OCO4 ZINC000000586529 562918230 /nfs/dbraw/zinc/91/82/30/562918230.db2.gz DMUCLZLYDBNSRL-NRFANRHFSA-N 0 0 437.364 1.717 1 5 IDBFRN O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)c2nc3ccc4cc5ccccc5cc4c3nc12 ZINC000005822366 562944862 /nfs/dbraw/zinc/94/48/62/562944862.db2.gz NGPQAQPGFXJSES-BZSNNMDCSA-N 0 0 430.420 1.580 1 5 IDBFRN CN1C(=O)[C@](O)(Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12 ZINC000014765798 563015095 /nfs/dbraw/zinc/01/50/95/563015095.db2.gz KDCUAPBLIKCUCK-PGRDOPGGSA-N 0 0 438.440 1.555 1 5 IDBFRN C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2cn(C)cc2[N+](=O)[O-])CC[NH2+]1 ZINC000027099799 563039561 /nfs/dbraw/zinc/03/95/61/563039561.db2.gz AYQBFFNKMHKNDW-NSHDSACASA-N 0 0 429.408 1.873 1 5 IDBFRN COc1ccc(NC(=O)CN(C)c2c([N+](=O)[O-])cc(C(=O)NCCO)cc2[N+](=O)[O-])cc1 ZINC000027103683 563039781 /nfs/dbraw/zinc/03/97/81/563039781.db2.gz PTWZEQYMXHNTND-UHFFFAOYSA-N 0 0 447.404 1.309 1 5 IDBFRN O=c1cc[nH]c(=O)n1[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2CO1 ZINC000029128377 563075099 /nfs/dbraw/zinc/07/50/99/563075099.db2.gz KVWJNTPNOJAFQB-SFHVURJKSA-N 0 0 444.425 1.369 1 5 IDBFRN O=c1cc[nH]c(=O)n1[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2CO1 ZINC000029128375 563075150 /nfs/dbraw/zinc/07/51/50/563075150.db2.gz BGUATXCWHKONGP-GOSISDBHSA-N 0 0 444.425 1.369 1 5 IDBFRN CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O ZINC000035902321 563090384 /nfs/dbraw/zinc/09/03/84/563090384.db2.gz KWOVBFDCLPULRU-ICUGJSFKSA-N 0 0 443.430 1.199 1 5 IDBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1nnn(-c3ccc(OC(F)(F)F)cc3)n1)C2 ZINC000045253684 563126918 /nfs/dbraw/zinc/12/69/18/563126918.db2.gz BMWHXIOSTKATHX-NSHDSACASA-N 0 0 427.299 1.643 1 5 IDBFRN CN(Cc1ccccc1F)C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000095602578 563193225 /nfs/dbraw/zinc/19/32/25/563193225.db2.gz GIMGMABGNMEWQR-UHFFFAOYSA-N 0 0 437.449 1.916 1 5 IDBFRN O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C[NH+]4CCCCC4)c3)cc21 ZINC000001485751 562922173 /nfs/dbraw/zinc/92/21/73/562922173.db2.gz COZQTFPEKGKCBV-UHFFFAOYSA-N 0 0 427.417 1.459 1 5 IDBFRN Cn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2c1=O ZINC000013559494 562993941 /nfs/dbraw/zinc/99/39/41/562993941.db2.gz VZMPXRPOYBIXJK-UHFFFAOYSA-N 0 0 443.397 1.293 1 5 IDBFRN Cn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1=O ZINC000013559499 562993988 /nfs/dbraw/zinc/99/39/88/562993988.db2.gz WRKCXHQWGGFYMC-UHFFFAOYSA-N 0 0 443.397 1.293 1 5 IDBFRN CS(=O)(=O)Nc1ccc(CCN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000026717265 563035505 /nfs/dbraw/zinc/03/55/05/563035505.db2.gz RVAHUUFAVZNTAL-UHFFFAOYSA-N 0 0 432.502 1.967 1 5 IDBFRN COC(=O)C1(C(=O)OC)C/C=C\CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000095599881 563192528 /nfs/dbraw/zinc/19/25/28/563192528.db2.gz KOUZJCGNGGADQH-UTCJRWHESA-N 0 0 426.447 1.658 3 5 IDBFRN O=c1cccc2n(O)c3cc(CN4CCOCC4)c(CN4CCOCC4)cc3[n+]([O-])c1-2 ZINC000073258469 563171460 /nfs/dbraw/zinc/17/14/60/563171460.db2.gz UYSGRCKYQDYYNW-UHFFFAOYSA-O 0 0 427.481 1.316 1 5 IDBFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c([C@H](O)C[N+](=O)[O-])c1C3 ZINC000027315738 563041486 /nfs/dbraw/zinc/04/14/86/563041486.db2.gz XZRNYOJHSMDZJD-VGSWGCGISA-N 0 0 437.408 1.390 1 5 IDBFRN O=c1ccn([C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3CO2)c(=O)[nH]1 ZINC000029128505 563075105 /nfs/dbraw/zinc/07/51/05/563075105.db2.gz CMIXMRDCBQIEMG-SFHVURJKSA-N 0 0 444.425 1.369 1 5 IDBFRN O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)c2nc3ccc4cc5ccccc5cc4c3nc12 ZINC000031870804 563083636 /nfs/dbraw/zinc/08/36/36/563083636.db2.gz NGPQAQPGFXJSES-KSZLIROESA-N 0 0 430.420 1.580 1 5 IDBFRN Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc([N+](=O)[O-])ccc4O3)O2)c(=O)[nH]c1=O ZINC000032016777 563084033 /nfs/dbraw/zinc/08/40/33/563084033.db2.gz SRMWBQBYWCFQTM-QOVGUPBBSA-N 0 0 437.301 1.941 1 5 IDBFRN O=CNC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 ZINC000045256790 563127418 /nfs/dbraw/zinc/12/74/18/563127418.db2.gz JRAAASNPVXEUKL-INIZCTEOSA-N 0 0 447.423 1.720 1 5 IDBFRN O=C1COc2ccc([N+](=O)[O-])cc2N1C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000045339585 563131922 /nfs/dbraw/zinc/13/19/22/563131922.db2.gz VBLQABKHRASLQR-LJQANCHMSA-N 0 0 431.355 1.778 1 5 IDBFRN CS(=O)(=O)c1ccc(C(=O)NCC(=O)NC2C3CC4CC(C3)CC2C4)cc1[N+](=O)[O-] ZINC000064497244 563153738 /nfs/dbraw/zinc/15/37/38/563153738.db2.gz LVXSUFRCWLBLRU-UHFFFAOYSA-N 0 0 435.502 1.669 1 5 IDBFRN Cn1nnnc1-c1ccc(CC(=O)N2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000096938233 563199694 /nfs/dbraw/zinc/19/96/94/563199694.db2.gz LHOUVQXXRFEYKL-UHFFFAOYSA-N 0 0 435.488 1.715 1 5 IDBFRN Cn1nnc(-c2ccc(CC(=O)N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)cc2)n1 ZINC000096938238 563199729 /nfs/dbraw/zinc/19/97/29/563199729.db2.gz XBBSCMQUFYSXQP-UHFFFAOYSA-N 0 0 435.488 1.715 1 5 IDBFRN Cn1cc([N+](=O)[O-])c(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCC[NH2+]CC4)cc32)c1 ZINC000027099789 563039575 /nfs/dbraw/zinc/03/95/75/563039575.db2.gz FAFGMPBZUQCBQQ-UHFFFAOYSA-N 0 0 429.408 1.874 1 5 IDBFRN O=c1cc[nH]c(=O)n1[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2CO1 ZINC000029128378 563075157 /nfs/dbraw/zinc/07/51/57/563075157.db2.gz KVWJNTPNOJAFQB-GOSISDBHSA-N 0 0 444.425 1.369 1 5 IDBFRN C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000066076324 563157618 /nfs/dbraw/zinc/15/76/18/563157618.db2.gz DKYGXOQSYMXXJT-OYHNWAKOSA-N 0 0 440.456 1.909 1 5 IDBFRN O=c1n(-c2ccc([N+](=O)[O-])cc2)cnn1C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000072176329 563165582 /nfs/dbraw/zinc/16/55/82/563165582.db2.gz ZCYCXFPWFXTFLT-LJQANCHMSA-N 0 0 443.370 1.400 1 5 IDBFRN O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)c2nc3ccc4cc5ccccc5cc4c3nc12 ZINC000005822368 562944883 /nfs/dbraw/zinc/94/48/83/562944883.db2.gz NGPQAQPGFXJSES-SQNIBIBYSA-N 0 0 430.420 1.580 1 5 IDBFRN CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000011671923 562978955 /nfs/dbraw/zinc/97/89/55/562978955.db2.gz PJPNJBQLHZDAMO-UHFFFAOYSA-N 0 0 447.469 1.504 1 5 IDBFRN COCCCNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)nc1NC[C@@H]1CCCO1 ZINC000019234385 563022595 /nfs/dbraw/zinc/02/25/95/563022595.db2.gz HTZSQZKOKLLZAK-HNNXBMFYSA-N 0 0 425.489 1.908 3 5 IDBFRN O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12 ZINC000027553575 563043544 /nfs/dbraw/zinc/04/35/44/563043544.db2.gz JKOZBARPXVOBPO-UHFFFAOYSA-N 0 0 433.218 1.746 1 5 IDBFRN Cc1cn(CO[C@@H]2CO[P@](=O)(Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2CF)c(=O)[nH]c1=O ZINC000027737182 563046459 /nfs/dbraw/zinc/04/64/59/563046459.db2.gz VFMWJZPDATTZBK-PWRODJMOSA-N 0 0 445.296 1.668 1 5 IDBFRN CC(=O)Oc1cc(C(=O)OCCn2c(C)ncc2[N+](=O)[O-])cc(OC(C)=O)c1OC(C)=O ZINC000029335709 563078261 /nfs/dbraw/zinc/07/82/61/563078261.db2.gz QVPVOHFTLQBVHC-UHFFFAOYSA-N 0 0 449.372 1.733 1 5 IDBFRN O=c1ccn(CO[C@@H]2CO[P@](=O)(Oc3ccc([N+](=O)[O-])cc3)O[C@H]2CF)c(=O)[nH]1 ZINC000040720184 563106015 /nfs/dbraw/zinc/10/60/15/563106015.db2.gz DYBFLTDKRZVCBB-WZJAAPJDSA-N 0 0 431.269 1.360 1 5 IDBFRN CC(=O)NCC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 ZINC000072937956 563168483 /nfs/dbraw/zinc/16/84/83/563168483.db2.gz VOWQOZHXRVMDBT-KAWXRDEMSA-N 0 0 449.441 1.079 1 5 IDBFRN CN(CC(=O)N1CCc2ccccc2C1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000095602925 563193286 /nfs/dbraw/zinc/19/32/86/563193286.db2.gz ODWVTFODQGMPAH-UHFFFAOYSA-N 0 0 431.470 1.655 1 5 IDBFRN Cc1nnnn1-c1ccc(CC(=O)N2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000096938232 563199745 /nfs/dbraw/zinc/19/97/45/563199745.db2.gz OSVNJXOSFVZKDW-UHFFFAOYSA-N 0 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