smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(C)C(=O)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C[C@@H]2CCOC2)CC1 ZINC001501401018 1069509625 /nfs/dbraw/zinc/50/96/25/1069509625.db2.gz DFJCXKOXBXHGCT-KRWDZBQOSA-N 0 3 457.535 1.490 20 5 JDBDHN CCN(C)C(=O)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C[C@H]2CCOC2)CC1 ZINC001501401019 1069510498 /nfs/dbraw/zinc/51/04/98/1069510498.db2.gz DFJCXKOXBXHGCT-QGZVFWFLSA-N 0 3 457.535 1.490 20 5 JDBDHN CCN(CC)CC(=O)N1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2Cc2cc(C)nn2C)CC1 ZINC001501901141 1069763564 /nfs/dbraw/zinc/76/35/64/1069763564.db2.gz FYMNBHDBFANJJH-UHFFFAOYSA-N 0 3 495.588 1.934 20 5 JDBDHN CCN1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CCN(C(C)=O)CC2)C[C@@H]1C ZINC001502248906 1069930343 /nfs/dbraw/zinc/93/03/43/1069930343.db2.gz DDVMYZRBZAGSOR-OALUTQOASA-N 0 3 484.605 1.936 20 5 JDBDHN COC[C@@H]1CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CCN(C)C(C)(C)C2)CCO1 ZINC001504712751 1071570686 /nfs/dbraw/zinc/57/06/86/1071570686.db2.gz JNRZTCHZKYWKKC-FQEVSTJZSA-N 0 3 473.578 1.731 20 5 JDBDHN CN(CCS(C)(=O)=O)c1nnc(-c2cccc([N+](=O)[O-])c2)n1CCN1CCN(C)C(C)(C)C1 ZINC001503635397 1071947062 /nfs/dbraw/zinc/94/70/62/1071947062.db2.gz MBOUXTCIWLJDFY-UHFFFAOYSA-N 0 3 479.607 1.360 20 5 JDBDHN Cc1cc(C(=O)N2CCC[C@@H]2C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)ccc1[N+](=O)[O-] ZINC001466279937 1067875051 /nfs/dbraw/zinc/87/50/51/1067875051.db2.gz CKHNTITZSLTVDN-WOJBJXKFSA-N 0 3 457.531 1.273 20 5 JDBDHN CCN(CC)S(=O)(=O)c1ccc(N2CCC(N3CCC[C@@H]3C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC001472737513 1069045506 /nfs/dbraw/zinc/04/55/06/1069045506.db2.gz LPPHROQIBZAJOT-GOSISDBHSA-N 0 3 453.565 1.544 20 5 JDBDHN CS[C@@H]1CN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C[C@@H]1N1CCCC1 ZINC001472762355 1069046490 /nfs/dbraw/zinc/04/64/90/1069046490.db2.gz KPHRDYRUPFTNMM-ZWKOTPCHSA-N 0 3 456.590 1.632 20 5 JDBDHN CN1CCN(CC2CN(c3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])C2)CC1 ZINC001472820446 1069048775 /nfs/dbraw/zinc/04/87/75/1069048775.db2.gz IOGVOHJDCJOJSN-UHFFFAOYSA-N 0 3 451.593 1.843 20 5 JDBDHN COC(=O)[C@@H]1CN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1c1ccc(Br)cc1 ZINC001473571176 1069183353 /nfs/dbraw/zinc/18/33/53/1069183353.db2.gz WVFYYRNEIRKEPY-YESZJQIVSA-N 0 3 453.293 1.803 20 5 JDBDHN CCN1CCN([C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N(C)C[C@H](C)C(=O)NC)CC1 ZINC001502311116 1070077994 /nfs/dbraw/zinc/07/79/94/1070077994.db2.gz MWXOGRDZPLZFSK-ZWKOTPCHSA-N 0 3 472.594 1.698 20 5 JDBDHN CCN1CCN([C@@H]2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3C[C@@H](COC)OC)C2)CC1 ZINC001502334343 1070185553 /nfs/dbraw/zinc/18/55/53/1070185553.db2.gz GIUPIFXUZABVHE-RTWAWAEBSA-N 0 3 473.578 1.731 20 5 JDBDHN CCN1CCN(CCCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCS(=O)CC2)CC1 ZINC001502354702 1070282475 /nfs/dbraw/zinc/28/24/75/1070282475.db2.gz MXZOZMQMJVCCTF-UHFFFAOYSA-N 0 3 461.592 1.450 20 5 JDBDHN CCS(=O)(=O)NCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(CC(C)C)CC1 ZINC001503280274 1071419840 /nfs/dbraw/zinc/41/98/40/1071419840.db2.gz KTFABDAMIDIQMF-UHFFFAOYSA-N 0 3 465.580 1.571 20 5 JDBDHN COC[C@H]1CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CCN(C)C(C)(C)C2)CCO1 ZINC001504712752 1071570776 /nfs/dbraw/zinc/57/07/76/1071570776.db2.gz JNRZTCHZKYWKKC-HXUWFJFHSA-N 0 3 473.578 1.731 20 5 JDBDHN COCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001504822454 1071709096 /nfs/dbraw/zinc/70/90/96/1071709096.db2.gz VZXHYBHBUWAAIW-UHFFFAOYSA-N 0 3 457.535 1.634 20 5 JDBDHN COC1CCN(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC001465578147 1067812473 /nfs/dbraw/zinc/81/24/73/1067812473.db2.gz ZBZGASKEZKJCDP-MRXNPFEDSA-N 0 3 454.549 1.223 20 5 JDBDHN Cc1cc(C(=O)N2CCC[C@H]2C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)ccc1[N+](=O)[O-] ZINC001466279934 1067875116 /nfs/dbraw/zinc/87/51/16/1067875116.db2.gz CKHNTITZSLTVDN-PMACEKPBSA-N 0 3 457.531 1.273 20 5 JDBDHN COCCN(C)CCN1C[C@H](NC(=O)c2cc([N+](=O)[O-])cc(Br)c2C)CC1=O ZINC001468669787 1068344006 /nfs/dbraw/zinc/34/40/06/1068344006.db2.gz KYUNHLLIBGZAFV-CYBMUJFWSA-N 0 3 457.325 1.575 20 5 JDBDHN CCN1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CCN(C(C)=O)CC2)C[C@H]1C ZINC001502248905 1069931165 /nfs/dbraw/zinc/93/11/65/1069931165.db2.gz DDVMYZRBZAGSOR-MOPGFXCFSA-N 0 3 484.605 1.936 20 5 JDBDHN CCN1CCN([C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCN(C(C)=O)CC2)CC1 ZINC001502311483 1070079425 /nfs/dbraw/zinc/07/94/25/1070079425.db2.gz UCFOWTRPGXDLGD-GOSISDBHSA-N 0 3 470.578 1.548 20 5 JDBDHN CCN1CCN([C@@H]2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3C[C@H](COC)OC)C2)CC1 ZINC001502334342 1070184871 /nfs/dbraw/zinc/18/48/71/1070184871.db2.gz GIUPIFXUZABVHE-NHCUHLMSSA-N 0 3 473.578 1.731 20 5 JDBDHN CCN1CCN(C[C@@H](C)Cn2c(C)nnc2N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1 ZINC001502337149 1070202835 /nfs/dbraw/zinc/20/28/35/1070202835.db2.gz BQPUFGDXPLCBNR-GOSISDBHSA-N 0 3 457.583 1.490 20 5 JDBDHN CNC(=O)C(C)(C)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001503690371 1072026484 /nfs/dbraw/zinc/02/64/84/1072026484.db2.gz NPGIYKKSAXYRAM-IBGZPJMESA-N 0 3 498.588 1.368 20 5 JDBDHN CN1CCN(Cc2cccc(CNC(=O)N3CCN(c4ncccc4[N+](=O)[O-])CC3)c2)CC1 ZINC001468580672 1068317690 /nfs/dbraw/zinc/31/76/90/1068317690.db2.gz CJWJECYFSIKERZ-UHFFFAOYSA-N 0 3 453.547 1.769 20 5 JDBDHN C[C@H]1C[C@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CN1C1CC1 ZINC001469355029 1068501584 /nfs/dbraw/zinc/50/15/84/1068501584.db2.gz REPMWMMJNOIKGE-GJZGRUSLSA-N 0 3 451.549 1.455 20 5 JDBDHN C[C@@H]1C[C@@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CN1C1CC1 ZINC001469355031 1068502364 /nfs/dbraw/zinc/50/23/64/1068502364.db2.gz REPMWMMJNOIKGE-HUUCEWRRSA-N 0 3 451.549 1.455 20 5 JDBDHN C[C@H]1C[C@@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CN1C1CC1 ZINC001469355033 1068502962 /nfs/dbraw/zinc/50/29/62/1068502962.db2.gz REPMWMMJNOIKGE-LSDHHAIUSA-N 0 3 451.549 1.455 20 5 JDBDHN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N1CCC(N2CCN(C)CC2)CC1 ZINC001471235541 1068845605 /nfs/dbraw/zinc/84/56/05/1068845605.db2.gz KGVRMJTUHLBOMF-INIZCTEOSA-N 0 3 453.565 1.278 20 5 JDBDHN CS[C@H]1CN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C[C@@H]1N1CCCC1 ZINC001472762353 1069046187 /nfs/dbraw/zinc/04/61/87/1069046187.db2.gz KPHRDYRUPFTNMM-ROUUACIJSA-N 0 3 456.590 1.632 20 5 JDBDHN CC(=O)NCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C2CCOCC2)CC1 ZINC001508389594 1073198518 /nfs/dbraw/zinc/19/85/18/1073198518.db2.gz LOYSXVJJKJWPFW-UHFFFAOYSA-N 0 3 457.535 1.681 20 5 JDBDHN CCN1CCN([C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCC[C@H](NC(C)=O)C2)CC1 ZINC001502311423 1070080132 /nfs/dbraw/zinc/08/01/32/1070080132.db2.gz SDLHZNOZJMSMCT-RXVVDRJESA-N 0 3 484.605 1.984 20 5 JDBDHN CCN1CCN([C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCC[C@@H](NC(C)=O)C2)CC1 ZINC001502311421 1070079115 /nfs/dbraw/zinc/07/91/15/1070079115.db2.gz SDLHZNOZJMSMCT-GHTZIAJQSA-N 0 3 484.605 1.984 20 5 JDBDHN CCN1CCN([C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCC[C@@H](NC(C)=O)C2)CC1 ZINC001502311424 1070079983 /nfs/dbraw/zinc/07/99/83/1070079983.db2.gz SDLHZNOZJMSMCT-WIYYLYMNSA-N 0 3 484.605 1.984 20 5 JDBDHN CCN1CCN([C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N(C)C[C@H](C)C(=O)NC)CC1 ZINC001502311115 1070078236 /nfs/dbraw/zinc/07/82/36/1070078236.db2.gz MWXOGRDZPLZFSK-ROUUACIJSA-N 0 3 472.594 1.698 20 5 JDBDHN CCN1CCN([C@H]2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3C[C@@H](COC)OC)C2)CC1 ZINC001502334344 1070185713 /nfs/dbraw/zinc/18/57/13/1070185713.db2.gz GIUPIFXUZABVHE-SFTDATJTSA-N 0 3 473.578 1.731 20 5 JDBDHN CCN1CCN([C@H]2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3CCC(=O)N(C)C)C2)CC1 ZINC001502334783 1070190387 /nfs/dbraw/zinc/19/03/87/1070190387.db2.gz QPYSJHXPXRFXBO-FQEVSTJZSA-N 0 3 470.578 1.548 20 5 JDBDHN CCN1CCN(C[C@H](C)Cn2c(C)nnc2N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1 ZINC001502337150 1070202589 /nfs/dbraw/zinc/20/25/89/1070202589.db2.gz BQPUFGDXPLCBNR-SFHVURJKSA-N 0 3 457.583 1.490 20 5 JDBDHN COCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1C[C@H](N2CCCN(C(C)=O)CC2)[C@@H](C)C1 ZINC001504891558 1071814909 /nfs/dbraw/zinc/81/49/09/1071814909.db2.gz IUDOPIRFULRSKO-UWJYYQICSA-N 0 3 471.562 1.879 20 5 JDBDHN Cc1cc(C(=O)N2CCC[C@@H]2C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)ccc1[N+](=O)[O-] ZINC001466279936 1067874981 /nfs/dbraw/zinc/87/49/81/1067874981.db2.gz CKHNTITZSLTVDN-VQTJNVASSA-N 0 3 457.531 1.273 20 5 JDBDHN COCCN(C)CCN1C[C@@H](NC(=O)c2cc([N+](=O)[O-])cc(Br)c2C)CC1=O ZINC001468669790 1068343919 /nfs/dbraw/zinc/34/39/19/1068343919.db2.gz KYUNHLLIBGZAFV-ZDUSSCGKSA-N 0 3 457.325 1.575 20 5 JDBDHN CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N1CCC(N2CCN(C)CC2)CC1 ZINC001471235542 1068845501 /nfs/dbraw/zinc/84/55/01/1068845501.db2.gz KGVRMJTUHLBOMF-MRXNPFEDSA-N 0 3 453.565 1.278 20 5 JDBDHN O=C(CN[C@@H]1CC=CC[C@H]1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001473738055 1069217609 /nfs/dbraw/zinc/21/76/09/1069217609.db2.gz HLQBNIDUEHMUBT-IAGOWNOFSA-N 0 3 476.477 1.914 20 5 JDBDHN CN(CCNC(=O)C1CCN(C(=O)NCCn2cc([N+](=O)[O-])cn2)CC1)Cc1ccccc1 ZINC001478171544 1069913712 /nfs/dbraw/zinc/91/37/12/1069913712.db2.gz VZOMJRLSCYDXAB-UHFFFAOYSA-N 0 3 457.535 1.461 20 5 JDBDHN COCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 ZINC001504891556 1071814887 /nfs/dbraw/zinc/81/48/87/1071814887.db2.gz IUDOPIRFULRSKO-UTKZUKDTSA-N 0 3 471.562 1.879 20 5 JDBDHN COCCN1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@H]2CN(CC(C)C)CCO2)CC1 ZINC001504912143 1071870078 /nfs/dbraw/zinc/87/00/78/1071870078.db2.gz YNMAPHTUHPMQRT-JOCHJYFZSA-N 0 3 487.605 1.979 20 5 JDBDHN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1CN1CCC(O)CC1 ZINC001465433767 1067799275 /nfs/dbraw/zinc/79/92/75/1067799275.db2.gz HPGLHCTVQMWAEY-UHFFFAOYSA-N 0 3 452.467 1.464 20 5 JDBDHN COC1CCN(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC001465578146 1067812557 /nfs/dbraw/zinc/81/25/57/1067812557.db2.gz ZBZGASKEZKJCDP-INIZCTEOSA-N 0 3 454.549 1.223 20 5 JDBDHN Cc1cc(C(=O)N2CCC[C@H]2C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)ccc1[N+](=O)[O-] ZINC001466279935 1067875030 /nfs/dbraw/zinc/87/50/30/1067875030.db2.gz CKHNTITZSLTVDN-UXHICEINSA-N 0 3 457.531 1.273 20 5 JDBDHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)NCc2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC001471198149 1068842357 /nfs/dbraw/zinc/84/23/57/1068842357.db2.gz RAJZVFILAJAGSA-HNNXBMFYSA-N 0 3 454.325 1.805 20 5 JDBDHN O=C(CN1CCCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC001474932827 1069308687 /nfs/dbraw/zinc/30/86/87/1069308687.db2.gz UTRZTZHEGPMFIF-UHFFFAOYSA-N 0 3 450.439 1.542 20 5 JDBDHN CC(=O)NCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001508388582 1073196899 /nfs/dbraw/zinc/19/68/99/1073196899.db2.gz DEWSWVWPZFDFHS-UHFFFAOYSA-N 0 3 484.561 1.124 20 5 JDBDHN CC(C)C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)C(=O)NCC[NH+](C)C ZINC001475158868 1069378566 /nfs/dbraw/zinc/37/85/66/1069378566.db2.gz DASWPIGMLWAUGB-AWEZNQCLSA-N 0 3 454.471 1.984 20 5 JDBDHN CN1CCC2(CC1)CN(S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-])CCO2 ZINC001475427942 1069465253 /nfs/dbraw/zinc/46/52/53/1069465253.db2.gz FIUDTQYNXYDBMQ-UHFFFAOYSA-N 0 3 452.302 1.982 20 5 JDBDHN CCN(C)C(=O)Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC(CN2CCOCC2)CC1 ZINC001501397691 1069508080 /nfs/dbraw/zinc/50/80/80/1069508080.db2.gz KFPMWAJPOBBTHR-UHFFFAOYSA-N 0 3 471.562 1.880 20 5 JDBDHN CCN(CC)CC(=O)N1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2(O)CCC2)CC1 ZINC001501901319 1069765373 /nfs/dbraw/zinc/76/53/73/1069765373.db2.gz LRKNQRFFRYENQI-UHFFFAOYSA-N 0 3 471.562 1.759 20 5 JDBDHN CCN(CC)CC(=O)N1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC(C)(C)O)CC1 ZINC001501901353 1069766508 /nfs/dbraw/zinc/76/65/08/1069766508.db2.gz MOVNUEUNNWMRFV-UHFFFAOYSA-N 0 3 459.551 1.615 20 5 JDBDHN CCN1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CCN(C(C)=O)CC2)C[C@H]1C ZINC001502248908 1069930763 /nfs/dbraw/zinc/93/07/63/1069930763.db2.gz DDVMYZRBZAGSOR-RTBURBONSA-N 0 3 484.605 1.936 20 5 JDBDHN CCN1CCN([C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCN(C(C)=O)CC2)CC1 ZINC001502311484 1070079572 /nfs/dbraw/zinc/07/95/72/1070079572.db2.gz UCFOWTRPGXDLGD-SFHVURJKSA-N 0 3 470.578 1.548 20 5 JDBDHN COCCN(C)CCn1c([C@H]2CCOC2)nnc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC001504856958 1071774116 /nfs/dbraw/zinc/77/41/16/1071774116.db2.gz DZIQCZNNPMHVFI-SFHVURJKSA-N 0 3 459.551 1.595 20 5 JDBDHN O=C(NC[C@@H](O)CN1CCc2ccccc2C1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 ZINC001468312114 1068241259 /nfs/dbraw/zinc/24/12/59/1068241259.db2.gz HCCCJNLMTCJNGG-QZTJIDSGSA-N 0 3 458.540 1.796 20 5 JDBDHN C[C@@H]1C[C@H](NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CN1C1CC1 ZINC001469355027 1068501660 /nfs/dbraw/zinc/50/16/60/1068501660.db2.gz REPMWMMJNOIKGE-CABCVRRESA-N 0 3 451.549 1.455 20 5 JDBDHN CS[C@H]1CN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C[C@H]1N1CCCC1 ZINC001472762342 1069045646 /nfs/dbraw/zinc/04/56/46/1069045646.db2.gz KPHRDYRUPFTNMM-MSOLQXFVSA-N 0 3 456.590 1.632 20 5 JDBDHN CN(CCC1CCOCC1)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001473229715 1069101302 /nfs/dbraw/zinc/10/13/02/1069101302.db2.gz GCTDJXWUMJXHPV-UHFFFAOYSA-N 0 3 454.549 1.176 20 5 JDBDHN COC(=O)[C@@H]1CN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1c1ccc(Br)cc1 ZINC001473571175 1069182942 /nfs/dbraw/zinc/18/29/42/1069182942.db2.gz WVFYYRNEIRKEPY-IXDOHACOSA-N 0 3 453.293 1.803 20 5 JDBDHN CCN1CCN([C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N(C)C[C@@H](C)C(=O)NC)CC1 ZINC001502311114 1070078869 /nfs/dbraw/zinc/07/88/69/1070078869.db2.gz MWXOGRDZPLZFSK-QZTJIDSGSA-N 0 3 472.594 1.698 20 5 JDBDHN CCN1CCN([C@H]2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3C[C@H](COC)OC)C2)CC1 ZINC001502334341 1070183144 /nfs/dbraw/zinc/18/31/44/1070183144.db2.gz GIUPIFXUZABVHE-LEWJYISDSA-N 0 3 473.578 1.731 20 5 JDBDHN COCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1C[C@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 ZINC001504891554 1071814801 /nfs/dbraw/zinc/81/48/01/1071814801.db2.gz IUDOPIRFULRSKO-LAUBAEHRSA-N 0 3 471.562 1.879 20 5 JDBDHN COCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1C[C@@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 ZINC001504891551 1071814844 /nfs/dbraw/zinc/81/48/44/1071814844.db2.gz IUDOPIRFULRSKO-DYESRHJHSA-N 0 3 471.562 1.879 20 5 JDBDHN COCCN1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@H]2CN(CC(C)C)CCO2)CC1 ZINC001504912144 1071870049 /nfs/dbraw/zinc/87/00/49/1071870049.db2.gz YNMAPHTUHPMQRT-QFIPXVFZSA-N 0 3 487.605 1.979 20 5 JDBDHN CS(=O)(=O)NCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(CC2CC2)CC1 ZINC001505144951 1072368390 /nfs/dbraw/zinc/36/83/90/1072368390.db2.gz XMMRTKBKBBFLFG-UHFFFAOYSA-N 0 3 463.564 1.325 20 5 JDBDHN O=C(NC[C@@H](O)CN1CCc2ccccc2C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 ZINC001468312113 1068238405 /nfs/dbraw/zinc/23/84/05/1068238405.db2.gz HCCCJNLMTCJNGG-MSOLQXFVSA-N 0 3 458.540 1.796 20 5 JDBDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)NCc2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC001471198150 1068842380 /nfs/dbraw/zinc/84/23/80/1068842380.db2.gz RAJZVFILAJAGSA-OAHLLOKOSA-N 0 3 454.325 1.805 20 5 JDBDHN O=C(CN1CCC(C2CCC2)CC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001473628069 1069194642 /nfs/dbraw/zinc/19/46/42/1069194642.db2.gz ZLHVITVYMJQMPT-UHFFFAOYSA-N 0 3 450.561 1.940 20 5 JDBDHN COC(=O)c1ccc(S(=O)(=O)N2CCC(C)(CN3CCN(C)CC3)CC2)cc1[N+](=O)[O-] ZINC001475181118 1069385845 /nfs/dbraw/zinc/38/58/45/1069385845.db2.gz QCXWXYSDFRQDSL-UHFFFAOYSA-N 0 3 454.549 1.420 20 5 JDBDHN CCN1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CCN(C(C)=O)CC2)C[C@@H]1C ZINC001502248907 1069929338 /nfs/dbraw/zinc/92/93/38/1069929338.db2.gz DDVMYZRBZAGSOR-RBUKOAKNSA-N 0 3 484.605 1.936 20 5 JDBDHN CCN1CCN([C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N(C)C[C@@H](C)C(=O)NC)CC1 ZINC001502311113 1070078758 /nfs/dbraw/zinc/07/87/58/1070078758.db2.gz MWXOGRDZPLZFSK-MSOLQXFVSA-N 0 3 472.594 1.698 20 5 JDBDHN CCN1CCN([C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCC[C@H](NC(C)=O)C2)CC1 ZINC001502311422 1070079363 /nfs/dbraw/zinc/07/93/63/1070079363.db2.gz SDLHZNOZJMSMCT-NQIIRXRSSA-N 0 3 484.605 1.984 20 5 JDBDHN CCN1CCN([C@@H]2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3CCC(=O)N(C)C)C2)CC1 ZINC001502334784 1070190524 /nfs/dbraw/zinc/19/05/24/1070190524.db2.gz QPYSJHXPXRFXBO-HXUWFJFHSA-N 0 3 470.578 1.548 20 5 JDBDHN CN(C)S(=O)(=O)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C2CCCC2)CC1 ZINC001503405882 1071676763 /nfs/dbraw/zinc/67/67/63/1071676763.db2.gz STYPAZSMPVDYFF-UHFFFAOYSA-N 0 3 477.591 1.809 20 5 JDBDHN COCCN(C)CCn1c([C@@H]2CCOC2)nnc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC001504856957 1071773119 /nfs/dbraw/zinc/77/31/19/1071773119.db2.gz DZIQCZNNPMHVFI-GOSISDBHSA-N 0 3 459.551 1.595 20 5 JDBDHN CN(Cc1ccccc1[N+](=O)[O-])c1nnc(CN2CCCC2=O)n1CCN1CCN(C)C(C)(C)C1 ZINC001503491089 1071805614 /nfs/dbraw/zinc/80/56/14/1071805614.db2.gz SOKWIEYAUPNELC-UHFFFAOYSA-N 0 3 484.605 1.971 20 5 JDBDHN CS(=O)(=O)N1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC=CCC2)CC1 ZINC001505138598 1072333171 /nfs/dbraw/zinc/33/31/71/1072333171.db2.gz RXZQVRNBMWKPEN-UHFFFAOYSA-N 0 3 461.548 1.197 20 5 JDBDHN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCC1(O)CCN(Cc2ccccc2)CC1 ZINC001469060810 1068433275 /nfs/dbraw/zinc/43/32/75/1068433275.db2.gz JJZBPUNLXDWKMF-UHFFFAOYSA-N 0 3 454.483 1.464 20 5 JDBDHN CCN(CC)S(=O)(=O)c1ccc(N2CCC(N3CCC[C@H]3C(N)=O)CC2)c([N+](=O)[O-])c1 ZINC001472737514 1069045576 /nfs/dbraw/zinc/04/55/76/1069045576.db2.gz LPPHROQIBZAJOT-SFHVURJKSA-N 0 3 453.565 1.544 20 5 JDBDHN CS[C@@H]1CN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C[C@H]1N1CCCC1 ZINC001472762348 1069046361 /nfs/dbraw/zinc/04/63/61/1069046361.db2.gz KPHRDYRUPFTNMM-QZTJIDSGSA-N 0 3 456.590 1.632 20 5 JDBDHN CC(C)(C)CN(CCCO)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001473156398 1069084291 /nfs/dbraw/zinc/08/42/91/1069084291.db2.gz VGGOJBPXPZZDKH-UHFFFAOYSA-N 0 3 456.565 1.158 20 5 JDBDHN