smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(Br)n(C[C@H](O)COc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O ZINC000000828745 557266722 /nfs/dbraw/zinc/26/67/22/557266722.db2.gz LSIRNUTZBSBOIZ-VIFPVBQESA-N 0 0 440.210 0.534 50 5 biogenic ICBARN Cn1c2nc(Br)n(C[C@@H](O)COc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O ZINC000000828746 557266617 /nfs/dbraw/zinc/26/66/17/557266617.db2.gz LSIRNUTZBSBOIZ-SECBINFHSA-N 0 0 440.210 0.534 50 5 biogenic ICBARN Cn1c2nc(N3CCCCC3)n(C[C@H](O)COc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O ZINC000000828747 557266580 /nfs/dbraw/zinc/26/65/80/557266580.db2.gz DLUNMKUJSGGFBH-AWEZNQCLSA-N 0 0 444.448 0.762 50 5 ICBARN Cn1c2nc(N3CCCCC3)n(C[C@@H](O)COc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O ZINC000000828748 557266677 /nfs/dbraw/zinc/26/66/77/557266677.db2.gz DLUNMKUJSGGFBH-CQSZACIVSA-N 0 0 444.448 0.762 50 5 ICBARN CN(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NN(C)C)ccc21 ZINC000001122991 555638906 /nfs/dbraw/zinc/63/89/06/555638906.db2.gz JYPQPXPGPYLGIZ-UHFFFAOYSA-N 0 0 440.503 0.456 50 5 ICBARN NC(=O)c1c(C(=O)NCC(=O)N2CCN(c3ccccc3F)CC2)cccc1[N+](=O)[O-] ZINC000001424402 132245276 /nfs/dbraw/zinc/24/52/76/132245276.db2.gz JIPRGDOPIDGTAO-UHFFFAOYSA-N 0 0 429.408 0.911 50 5 ICBARN COCCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c1nc1ccccn1c2=O ZINC000002508785 569180946 /nfs/dbraw/zinc/18/09/46/569180946.db2.gz NRLWWVNFDWDZDV-UHFFFAOYSA-N 0 0 440.504 0.227 50 5 ICBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3cccnc3)c(=N)n1CCOCCO)c2=O ZINC000002508802 569406478 /nfs/dbraw/zinc/40/64/78/569406478.db2.gz LPURTOKNQMJHIU-UHFFFAOYSA-N 0 0 448.483 0.771 50 5 ICBARN Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000002564011 569409481 /nfs/dbraw/zinc/40/94/81/569409481.db2.gz BRSNNJIJEZWSBU-SDPXSBNPSA-N 0 0 434.434 0.221 50 5 ICBARN COCCCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CCN2CCOCC2)c1=N ZINC000002696007 556121495 /nfs/dbraw/zinc/12/14/95/556121495.db2.gz QVHBMDWLZKECFC-UHFFFAOYSA-N 0 0 440.504 0.227 50 5 ICBARN Cc1c(S(=O)(=O)N2CCN(C(=O)CCn3cc(Cl)c([N+](=O)[O-])n3)CC2)cnn1C ZINC000002731073 569419032 /nfs/dbraw/zinc/41/90/32/569419032.db2.gz XUHRIKYGWUVJBY-UHFFFAOYSA-N 0 0 445.889 0.410 50 5 ICBARN Cn1cc(S(=O)(=O)N2CCN(C(=O)CCn3cc(Cl)c([N+](=O)[O-])n3)CC2)cn1 ZINC000002731357 569419114 /nfs/dbraw/zinc/41/91/14/569419114.db2.gz CCGGLNNJJQWKNN-UHFFFAOYSA-N 0 0 431.862 0.101 50 5 ICBARN Cn1cc(CNC(=O)c2c(NC(=O)CCn3cc(Cl)c([N+](=O)[O-])n3)cnn2C)cn1 ZINC000002731619 569419425 /nfs/dbraw/zinc/41/94/25/569419425.db2.gz OZWDKXAQMYDOSV-UHFFFAOYSA-N 0 0 435.832 0.871 50 5 ICBARN Cc1cc([N+](=O)[O-])nn1CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 ZINC000002732807 569419015 /nfs/dbraw/zinc/41/90/15/569419015.db2.gz JQTIQIKKAAALHG-AWEZNQCLSA-N 0 0 439.498 0.359 50 5 ICBARN Cc1cc([N+](=O)[O-])nn1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1 ZINC000002732808 569419056 /nfs/dbraw/zinc/41/90/56/569419056.db2.gz JQTIQIKKAAALHG-CQSZACIVSA-N 0 0 439.498 0.359 50 5 ICBARN Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCn3cc([N+](=O)[O-])cn3)C2)cnn1C ZINC000002732884 569418970 /nfs/dbraw/zinc/41/89/70/569418970.db2.gz PIFSIXRHSZLNIU-CYBMUJFWSA-N 0 0 425.471 0.050 50 5 ICBARN Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)NCCn3cc([N+](=O)[O-])cn3)C2)cnn1C ZINC000002732885 569419009 /nfs/dbraw/zinc/41/90/09/569419009.db2.gz PIFSIXRHSZLNIU-ZDUSSCGKSA-N 0 0 425.471 0.050 50 5 ICBARN O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002749770 562930087 /nfs/dbraw/zinc/93/00/87/562930087.db2.gz AGJBCVULVQCCCS-UHFFFAOYSA-N 0 0 425.353 0.733 50 5 ICBARN O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002750507 569420319 /nfs/dbraw/zinc/42/03/19/569420319.db2.gz LXOTZWQQBHEHBE-UHFFFAOYSA-N 0 0 425.353 0.733 50 5 ICBARN Cc1c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cnn1C ZINC000002804088 569422333 /nfs/dbraw/zinc/42/23/33/569422333.db2.gz SOCUCGGUJMKSDR-UHFFFAOYSA-N 0 0 429.480 0.332 50 5 ICBARN CCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C)n1 ZINC000002804308 569422306 /nfs/dbraw/zinc/42/23/06/569422306.db2.gz BKULEHMWWHAQEA-UHFFFAOYSA-N 0 0 443.507 0.815 50 5 ICBARN Cc1c([N+](=O)[O-])cnn1CCC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2C)CC1 ZINC000002804607 569422319 /nfs/dbraw/zinc/42/23/19/569422319.db2.gz QKHLSTNOAHYPKH-UHFFFAOYSA-N 0 0 425.471 0.065 50 5 ICBARN CCn1cc(S(=O)(=O)N2CCN(C(=O)CCn3ncc([N+](=O)[O-])c3C)CC2)c(C)n1 ZINC000002804654 569422276 /nfs/dbraw/zinc/42/22/76/569422276.db2.gz HAEBINNAJIETQB-UHFFFAOYSA-N 0 0 439.498 0.548 50 5 ICBARN CCOC(=O)CS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1[N+](=O)[O-] ZINC000003023957 569436154 /nfs/dbraw/zinc/43/61/54/569436154.db2.gz ZLIPIMNIISUYMB-UHFFFAOYSA-N 0 0 442.446 0.911 50 5 ICBARN CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(S(=O)(=O)c3ccccc3)CC2)N1C ZINC000003190069 569441415 /nfs/dbraw/zinc/44/14/15/569441415.db2.gz DPZIVWPFFOESGS-UHFFFAOYSA-N 0 0 438.466 0.439 50 5 ICBARN CCN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 ZINC000003358549 569447772 /nfs/dbraw/zinc/44/77/72/569447772.db2.gz GNLHUEDANWLGQJ-GFCCVEGCSA-N 0 0 448.475 0.191 50 5 ICBARN O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCOCC1 ZINC000003364414 562934887 /nfs/dbraw/zinc/93/48/87/562934887.db2.gz NJCYLKPWIXIYAH-UHFFFAOYSA-N 0 0 440.478 0.067 50 5 ICBARN COCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cccc([N+](=O)[O-])c2)c1=O ZINC000003370701 132264877 /nfs/dbraw/zinc/26/48/77/132264877.db2.gz IHQBANYUGUPXJW-UHFFFAOYSA-N 0 0 446.464 0.776 50 5 ICBARN NS(=O)(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000003378494 556816285 /nfs/dbraw/zinc/81/62/85/556816285.db2.gz DOBUQLLXJMEQSR-UHFFFAOYSA-N 0 0 436.402 0.154 50 5 ICBARN CCN(C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000003450689 562935996 /nfs/dbraw/zinc/93/59/96/562935996.db2.gz NVCJIJPZSNFWJE-LLVKDONJSA-N 0 0 430.435 0.804 50 5 ICBARN Cn1c(=O)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(N)n(Cc2ccccc2)c1=O ZINC000003571606 556817664 /nfs/dbraw/zinc/81/76/64/556817664.db2.gz IQLVUTQLKLFHFB-UHFFFAOYSA-N 0 0 428.357 0.718 50 5 ICBARN CC(=O)OCCn1c(=O)c2ccc3c(=O)n(CCOC(C)=O)c(=O)c4ccc(c1=O)c2c34 ZINC000003975311 555951740 /nfs/dbraw/zinc/95/17/40/555951740.db2.gz SIJOBQPRDLGSBC-UHFFFAOYSA-N 0 0 438.392 0.192 50 5 ICBARN O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000004215678 562942783 /nfs/dbraw/zinc/94/27/83/562942783.db2.gz MMDWBZHWHFGVHF-UHFFFAOYSA-N 0 0 430.420 0.760 50 5 in-man ICBARN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000004261942 291316102 /nfs/dbraw/zinc/31/61/02/291316102.db2.gz BRSNNJIJEZWSBU-XNIJJKJLSA-N 0 0 434.434 0.221 50 5 ICBARN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000004467863 556315584 /nfs/dbraw/zinc/31/55/84/556315584.db2.gz BRSNNJIJEZWSBU-QZDOHJIMSA-N 0 0 434.434 0.221 50 5 ICBARN CN1CCN(C[C@@H](CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(C)CC2)CC1 ZINC000004776301 557101821 /nfs/dbraw/zinc/10/18/21/557101821.db2.gz MWCZENCTECDNFX-SFHVURJKSA-N 0 0 425.555 0.232 50 5 ICBARN CN1CCN(C[C@H](CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(C)CC2)CC1 ZINC000004776302 557102015 /nfs/dbraw/zinc/10/20/15/557102015.db2.gz MWCZENCTECDNFX-GOSISDBHSA-N 0 0 425.555 0.232 50 5 ICBARN CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(N)=O ZINC000008687801 562963092 /nfs/dbraw/zinc/96/30/92/562963092.db2.gz ARVGFCPNEYVUTC-INIZCTEOSA-N 0 0 444.466 0.081 50 5 ICBARN Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000008754941 562963896 /nfs/dbraw/zinc/96/38/96/562963896.db2.gz XWXWAJPFHCIETP-UHFFFAOYSA-N 0 0 430.464 0.666 50 5 ICBARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000008825391 569477379 /nfs/dbraw/zinc/47/73/79/569477379.db2.gz NTIQJOCTEWOAHY-UHFFFAOYSA-N 0 0 436.446 0.725 50 5 ICBARN NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)c1 ZINC000008826377 569477597 /nfs/dbraw/zinc/47/75/97/569477597.db2.gz WNQCJMAGJQVORY-UHFFFAOYSA-N 0 0 438.418 0.442 50 5 ICBARN CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1 ZINC000008883098 569482963 /nfs/dbraw/zinc/48/29/63/569482963.db2.gz ZEBZGWDZNKBPCN-UHFFFAOYSA-N 0 0 443.434 0.456 50 5 ICBARN CCC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1 ZINC000009009945 132300674 /nfs/dbraw/zinc/30/06/74/132300674.db2.gz PEZKVRPMSYTPBL-HNNXBMFYSA-N 0 0 429.433 0.615 50 5 ICBARN CCC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 ZINC000009009946 132300718 /nfs/dbraw/zinc/30/07/18/132300718.db2.gz PEZKVRPMSYTPBL-OAHLLOKOSA-N 0 0 429.433 0.615 50 5 ICBARN CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCC4(C[C@@H]32)OCCO4)C1=O ZINC000009060876 536321017 /nfs/dbraw/zinc/32/10/17/536321017.db2.gz OJAMCPGSKPVNCD-OAHLLOKOSA-N 0 0 430.417 0.900 50 5 ICBARN CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCC4(C[C@H]32)OCCO4)C1=O ZINC000009060877 536320587 /nfs/dbraw/zinc/32/05/87/536320587.db2.gz OJAMCPGSKPVNCD-HNNXBMFYSA-N 0 0 430.417 0.900 50 5 ICBARN O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])NC[C@@H]1CCCO1 ZINC000009119877 569503618 /nfs/dbraw/zinc/50/36/18/569503618.db2.gz IMDVXIRXOHFFDY-ZDUSSCGKSA-N 0 0 429.451 0.290 50 5 ICBARN O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])NC[C@H]1CCCO1 ZINC000009119878 569503649 /nfs/dbraw/zinc/50/36/49/569503649.db2.gz IMDVXIRXOHFFDY-CYBMUJFWSA-N 0 0 429.451 0.290 50 5 ICBARN NC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])c1 ZINC000009127533 132305581 /nfs/dbraw/zinc/30/55/81/132305581.db2.gz DHFARFLEILRQGE-UHFFFAOYSA-N 0 0 448.457 0.976 50 5 ICBARN NS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1 ZINC000009127659 132305570 /nfs/dbraw/zinc/30/55/70/132305570.db2.gz AEJBISCVWYSWMP-UHFFFAOYSA-N 0 0 432.505 0.815 50 5 ICBARN N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 ZINC000009184573 556250177 /nfs/dbraw/zinc/25/01/77/556250177.db2.gz ADPLJOMNXXMAJE-UHFFFAOYSA-N 0 0 448.483 0.984 50 5 ICBARN CCNC(=O)COC(=O)CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1 ZINC000009283560 569518906 /nfs/dbraw/zinc/51/89/06/569518906.db2.gz KVEQQSLQSNKQNY-UHFFFAOYSA-N 0 0 440.434 0.758 50 5 ICBARN Cn1c(N)c(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n(C)c1=O ZINC000009283944 569518978 /nfs/dbraw/zinc/51/89/78/569518978.db2.gz PERRSMKMRKDWQR-UHFFFAOYSA-N 0 0 428.357 0.874 50 5 ICBARN Cn1c2nc(N3CCOCC3)n(CC(=O)c3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O ZINC000009312571 569521873 /nfs/dbraw/zinc/52/18/73/569521873.db2.gz GTKBDMUZTAREFV-UHFFFAOYSA-N 0 0 428.405 0.061 50 5 ICBARN CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]2C1 ZINC000009487069 535549561 /nfs/dbraw/zinc/54/95/61/535549561.db2.gz BXQJZILBJOAUSY-LQGCGHSZSA-N 0 0 430.417 0.994 50 5 ICBARN O=[N+]([O-])c1ccc(N2CCN(c3ncccn3)CC2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000009492670 132319351 /nfs/dbraw/zinc/31/93/51/132319351.db2.gz YSMCGNVSQJXYKG-UHFFFAOYSA-N 0 0 434.478 0.732 50 5 ICBARN CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-] ZINC000009507854 569542180 /nfs/dbraw/zinc/54/21/80/569542180.db2.gz MPCLJGVIFZECEN-UHFFFAOYSA-N 0 0 428.345 0.137 50 5 ICBARN CNc1ccc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-] ZINC000009508310 569542281 /nfs/dbraw/zinc/54/22/81/569542281.db2.gz YHTKZXQLCOZAHN-UHFFFAOYSA-N 0 0 436.446 0.800 50 5 ICBARN CCN(C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000009510164 562972645 /nfs/dbraw/zinc/97/26/45/562972645.db2.gz NVCJIJPZSNFWJE-NSHDSACASA-N 0 0 430.435 0.804 50 5 ICBARN CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000009510323 562972712 /nfs/dbraw/zinc/97/27/12/562972712.db2.gz QUSZZSXOSWCKDE-CQSZACIVSA-N 0 0 425.463 0.997 50 5 ICBARN 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Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(c4ccccc4NC3=O)[C@H]2C1=O ZINC000106534834 557529842 /nfs/dbraw/zinc/52/98/42/557529842.db2.gz QWDFWGBBKHHBQF-VVGBGTGLSA-N 0 0 449.423 0.704 50 5 ICBARN COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677221 568989490 /nfs/dbraw/zinc/98/94/90/568989490.db2.gz ZVSGBDZUPHKNKP-QUCCMNQESA-N 0 0 445.520 0.643 50 5 ICBARN COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(CC(=O)N3CCCC3)C[C@@H]12 ZINC000169677222 568989745 /nfs/dbraw/zinc/98/97/45/568989745.db2.gz ZVSGBDZUPHKNKP-ICSRJNTNSA-N 0 0 445.520 0.643 50 5 ICBARN CC1CCC(NS(=O)(=O)c2ccc(N3CC[C@](O)(C(N)=O)C3)c([N+](=O)[O-])c2)CC1 ZINC000170606540 569144376 /nfs/dbraw/zinc/14/43/76/569144376.db2.gz OXUMOOOUYWCUNV-PWGQDJSOSA-N 0 0 426.495 0.878 50 5 ICBARN CC1CCC(NS(=O)(=O)c2ccc(N3CC[C@@](O)(C(N)=O)C3)c([N+](=O)[O-])c2)CC1 ZINC000170606541 569144340 /nfs/dbraw/zinc/14/43/40/569144340.db2.gz OXUMOOOUYWCUNV-KJBLDROHSA-N 0 0 426.495 0.878 50 5 ICBARN CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)N1CC[C@H](CN2CCOCC2)C1 ZINC000170610321 569144935 /nfs/dbraw/zinc/14/49/35/569144935.db2.gz INWWJXSQJXTRIO-CQSZACIVSA-N 0 0 426.495 0.687 50 5 ICBARN CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)N1CC[C@@H](CN2CCOCC2)C1 ZINC000170610322 569144871 /nfs/dbraw/zinc/14/48/71/569144871.db2.gz INWWJXSQJXTRIO-AWEZNQCLSA-N 0 0 426.495 0.687 50 5 ICBARN CN(C)S(=O)(=O)NCCNc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-] ZINC000239653746 569139754 /nfs/dbraw/zinc/13/97/54/569139754.db2.gz BLBJRWWHSBPLML-UHFFFAOYSA-N 0 0 449.555 0.967 50 5 ICBARN COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)cc1[N+](=O)[O-] ZINC000253420267 569266740 /nfs/dbraw/zinc/26/67/40/569266740.db2.gz VJSZMSJICLKKOD-UHFFFAOYSA-N 0 0 431.452 0.022 50 5 ICBARN O=[N+]([O-])c1ccc(N[C@@H]2[C@H](OCc3ccccc3)O[C@H](CO)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 ZINC000257347911 568731090 /nfs/dbraw/zinc/73/10/90/568731090.db2.gz YTLQCQXGFDPYOV-HVMFNXBNSA-N 0 0 435.389 0.939 50 5 ICBARN O=[N+]([O-])c1ccc(N[C@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OCc2ccccc2)c([N+](=O)[O-])c1 ZINC000257347912 568731101 /nfs/dbraw/zinc/73/11/01/568731101.db2.gz YTLQCQXGFDPYOV-ICBNADEASA-N 0 0 435.389 0.939 50 5 ICBARN O=[N+]([O-])c1ccc(N[C@@H]2[C@H](OCc3ccccc3)O[C@H](CO)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1 ZINC000257347913 569301870 /nfs/dbraw/zinc/30/18/70/569301870.db2.gz YTLQCQXGFDPYOV-MTHXSQLBSA-N 0 0 435.389 0.939 50 5 ICBARN C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCNC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000524732966 569126935 /nfs/dbraw/zinc/12/69/35/569126935.db2.gz GRJBZIQCMSAMSC-NQYLQCIDSA-N 0 0 442.432 0.134 50 5 ICBARN C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000524732967 569127006 /nfs/dbraw/zinc/12/70/06/569127006.db2.gz GRJBZIQCMSAMSC-VHFSOBRXSA-N 0 0 442.432 0.134 50 5 ICBARN O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1C[C@H]2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2 ZINC000604406345 569448308 /nfs/dbraw/zinc/44/83/08/569448308.db2.gz MYPWPHBLSVSGHY-OLZOCXBDSA-N 0 0 437.412 0.818 50 5 biogenic ICBARN