smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(C)[C@H](CNc2ccc([N+](=O)[O-])c(NC[C@H]3CN(C)CCN3C)n2)C1 ZINC000434100189 1069543051 /nfs/dbraw/zinc/54/30/51/1069543051.db2.gz QGTLYUKOVOTAJS-CVEARBPZSA-N 0 3 406.535 0.305 20 5 HBBDHN CN1CCN(C)[C@@H](CNc2ccc([N+](=O)[O-])c(NC[C@H]3CN(C)CCN3C)n2)C1 ZINC000434100190 1069543030 /nfs/dbraw/zinc/54/30/30/1069543030.db2.gz QGTLYUKOVOTAJS-HOTGVXAUSA-N 0 3 406.535 0.305 20 5 HBBDHN CN1CCN(C)[C@H](CNc2ccc([N+](=O)[O-])c(NC[C@@H]3CN(C)CCN3C)n2)C1 ZINC000434100191 1069543243 /nfs/dbraw/zinc/54/32/43/1069543243.db2.gz QGTLYUKOVOTAJS-HZPDHXFCSA-N 0 3 406.535 0.305 20 5 HBBDHN CN1CCN(C)[C@H](CNc2nc(NC[C@H]3CN(C)CCN3C)ccc2[N+](=O)[O-])C1 ZINC000434100192 1069543179 /nfs/dbraw/zinc/54/31/79/1069543179.db2.gz QGTLYUKOVOTAJS-JKSUJKDBSA-N 0 3 406.535 0.305 20 5 HBBDHN Cc1nc(NCCN2CCCOCC2)nc(NCCN2CCCOCC2)c1[N+](=O)[O-] ZINC000445664160 1071426270 /nfs/dbraw/zinc/42/62/70/1071426270.db2.gz JJDSLZCSIJRFFH-UHFFFAOYSA-N 0 3 423.518 -0.195 20 5 HBBDHN CN1CC[C@](O)(CNC(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000460267382 1071380892 /nfs/dbraw/zinc/38/08/92/1071380892.db2.gz VOOPWAURPMJENM-HNNXBMFYSA-N 0 3 401.445 -0.761 20 5 HBBDHN CN1CC[C@@](O)(CNC(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000460267383 1071380820 /nfs/dbraw/zinc/38/08/20/1071380820.db2.gz VOOPWAURPMJENM-OAHLLOKOSA-N 0 3 401.445 -0.761 20 5 HBBDHN CN1CC[C@](O)(CNC(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000460269242 1071380844 /nfs/dbraw/zinc/38/08/44/1071380844.db2.gz JRNIZZRPRQLBGA-HNNXBMFYSA-N 0 3 401.445 -0.761 20 5 HBBDHN CN1CC[C@@](O)(CNC(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000460269244 1071380531 /nfs/dbraw/zinc/38/05/31/1071380531.db2.gz JRNIZZRPRQLBGA-OAHLLOKOSA-N 0 3 401.445 -0.761 20 5 HBBDHN CN(C)[C@H]1CN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C[C@@H]1O ZINC000461864992 1069718362 /nfs/dbraw/zinc/71/83/62/1069718362.db2.gz LLOMLMHWSCIKOY-IRXDYDNUSA-N 0 3 413.500 -0.358 20 5 HBBDHN CN(C)[C@H]1CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C[C@@H]1O ZINC000461882952 1069720526 /nfs/dbraw/zinc/72/05/26/1069720526.db2.gz IZAIPINOJAXGCB-HOTGVXAUSA-N 0 3 400.457 -0.273 20 5 HBBDHN O=C([C@@H]1CN2CCN1CCC2)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000478061184 1069781708 /nfs/dbraw/zinc/78/17/08/1069781708.db2.gz KNTNSVFLQZTYSG-KRWDZBQOSA-N 0 3 423.495 -0.182 20 5 HBBDHN O=C([C@H]1CN2CCN1CCC2)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000478061185 1068682809 /nfs/dbraw/zinc/68/28/09/1068682809.db2.gz KNTNSVFLQZTYSG-QGZVFWFLSA-N 0 3 423.495 -0.182 20 5 HBBDHN O=C([C@@H]1CN2CCN1CCC2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000478063755 1069784036 /nfs/dbraw/zinc/78/40/36/1069784036.db2.gz QOOHSHOIPTXKDB-INIZCTEOSA-N 0 3 423.495 -0.182 20 5 HBBDHN O=C([C@H]1CN2CCN1CCC2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000478063759 1069784188 /nfs/dbraw/zinc/78/41/88/1069784188.db2.gz QOOHSHOIPTXKDB-MRXNPFEDSA-N 0 3 423.495 -0.182 20 5 HBBDHN CS(=O)(=O)c1ccc(NCCNC(=O)[C@@H]2CN3CCN2CCC3)c([N+](=O)[O-])c1 ZINC000479473103 1069985708 /nfs/dbraw/zinc/98/57/08/1069985708.db2.gz XYZBNGQVILCATQ-INIZCTEOSA-N 0 3 411.484 -0.084 20 5 HBBDHN CS(=O)(=O)c1ccc(NCCNC(=O)[C@H]2CN3CCN2CCC3)c([N+](=O)[O-])c1 ZINC000479473104 1069985856 /nfs/dbraw/zinc/98/58/56/1069985856.db2.gz XYZBNGQVILCATQ-MRXNPFEDSA-N 0 3 411.484 -0.084 20 5 HBBDHN Cn1c2ncn(CCN3CCC(n4ccc([N+](=O)[O-])n4)CC3)c2c(=O)n(C)c1=O ZINC000488746049 1070581599 /nfs/dbraw/zinc/58/15/99/1070581599.db2.gz MFQBEEGGIDISRY-UHFFFAOYSA-N 0 3 402.415 -0.125 20 5 HBBDHN CCN1CCN(CCNC(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000509137726 1069398835 /nfs/dbraw/zinc/39/88/35/1069398835.db2.gz JOSCVVIIEDHSJI-UHFFFAOYSA-N 0 3 413.500 -0.031 20 5 HBBDHN COCCNCC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 ZINC000509788392 1069413983 /nfs/dbraw/zinc/41/39/83/1069413983.db2.gz QULLITRWWYVSBK-UHFFFAOYSA-N 0 3 400.457 -0.028 20 5 HBBDHN COCCNCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 ZINC000509810750 1069427151 /nfs/dbraw/zinc/42/71/51/1069427151.db2.gz XWMNTIGSVVVPCZ-UHFFFAOYSA-N 0 3 416.456 -0.328 20 5 HBBDHN Cc1n[nH]c(C(=O)N(C)C2CCN(CC(=O)N3CCN(C)CC3)CC2)c1[N+](=O)[O-] ZINC000517985215 1070165599 /nfs/dbraw/zinc/16/55/99/1070165599.db2.gz IQUUWAVGOVWMDX-UHFFFAOYSA-N 0 3 407.475 -0.063 20 5 HBBDHN Cc1[nH]nc(C(=O)N(C)C2CCN(CC(=O)N3CCN(C)CC3)CC2)c1[N+](=O)[O-] ZINC000517985215 1070165588 /nfs/dbraw/zinc/16/55/88/1070165588.db2.gz IQUUWAVGOVWMDX-UHFFFAOYSA-N 0 3 407.475 -0.063 20 5 HBBDHN CN(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000523125724 1071318280 /nfs/dbraw/zinc/31/82/80/1071318280.db2.gz MBWAAPPYAYZFDK-UHFFFAOYSA-N 0 3 413.500 -0.031 20 5 HBBDHN COCCN1CC[C@@H](NC(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000523428966 1071354642 /nfs/dbraw/zinc/35/46/42/1071354642.db2.gz DSZGDRUORJFGQD-CYBMUJFWSA-N 0 3 415.472 -0.107 20 5 HBBDHN COCCN1CC[C@H](NC(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000523428967 1071354234 /nfs/dbraw/zinc/35/42/34/1071354234.db2.gz DSZGDRUORJFGQD-ZDUSSCGKSA-N 0 3 415.472 -0.107 20 5 HBBDHN CCn1cc(S(=O)(=O)N2CCN(C(=O)CN3CCCC3)CC2)c([N+](=O)[O-])n1 ZINC000533634137 1069300649 /nfs/dbraw/zinc/30/06/49/1069300649.db2.gz NNIGFXOIGQNOOE-UHFFFAOYSA-N 0 3 400.461 -0.260 20 5 HBBDHN CCN(CC)CC(=O)N1CCN(S(=O)(=O)c2cn(CC)nc2[N+](=O)[O-])CC1 ZINC000533636375 1069300719 /nfs/dbraw/zinc/30/07/19/1069300719.db2.gz LTIITKNPNZAUMU-UHFFFAOYSA-N 0 3 402.477 -0.014 20 5 HBBDHN CN(C)C1CN(c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2[N+](=O)[O-])C1 ZINC000543434644 1069342493 /nfs/dbraw/zinc/34/24/93/1069342493.db2.gz CCRGDKVZDOVVMB-UHFFFAOYSA-N 0 3 413.500 -0.045 20 5 HBBDHN CCn1cc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)c([N+](=O)[O-])n1 ZINC000549520303 1069192163 /nfs/dbraw/zinc/19/21/63/1069192163.db2.gz NORWASXMKZNELO-GFCCVEGCSA-N 0 3 400.461 -0.262 20 5 HBBDHN CCn1cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)c([N+](=O)[O-])n1 ZINC000549520322 1069192187 /nfs/dbraw/zinc/19/21/87/1069192187.db2.gz NORWASXMKZNELO-LBPRGKRZSA-N 0 3 400.461 -0.262 20 5 HBBDHN C[C@@H](CNC(=O)C(=O)N1CCC(n2ccc([N+](=O)[O-])n2)CC1)CN1CCN(C)CC1 ZINC000551482101 1069551176 /nfs/dbraw/zinc/55/11/76/1069551176.db2.gz FCZRCLZVXRBPPE-HNNXBMFYSA-N 0 3 421.502 -0.046 20 5 HBBDHN C[C@H](CNC(=O)C(=O)N1CCC(n2ccc([N+](=O)[O-])n2)CC1)CN1CCN(C)CC1 ZINC000551482104 1069551064 /nfs/dbraw/zinc/55/10/64/1069551064.db2.gz FCZRCLZVXRBPPE-OAHLLOKOSA-N 0 3 421.502 -0.046 20 5 HBBDHN COCCN1CCC(NC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1 ZINC000551662464 1069570956 /nfs/dbraw/zinc/57/09/56/1069570956.db2.gz KORQIBZIZRXVNF-UHFFFAOYSA-N 0 3 420.470 -0.135 20 5 HBBDHN N[C@@H]1C[C@H]2CN(C(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000572016462 1070746900 /nfs/dbraw/zinc/74/69/00/1070746900.db2.gz WQXOUHMLXSHAQN-GXTWGEPZSA-N 0 3 411.440 -0.966 20 5 HBBDHN N[C@H]1C[C@H]2CN(C(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000572016463 1070746773 /nfs/dbraw/zinc/74/67/73/1070746773.db2.gz WQXOUHMLXSHAQN-JSGCOSHPSA-N 0 3 411.440 -0.966 20 5 HBBDHN N[C@H]1C[C@@H]2CN(C(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000572016464 1070746696 /nfs/dbraw/zinc/74/66/96/1070746696.db2.gz WQXOUHMLXSHAQN-OCCSQVGLSA-N 0 3 411.440 -0.966 20 5 HBBDHN N[C@@H]1C[C@@H]2CN(C(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000572016465 1070746963 /nfs/dbraw/zinc/74/69/63/1070746963.db2.gz WQXOUHMLXSHAQN-TZMCWYRMSA-N 0 3 411.440 -0.966 20 5 HBBDHN N[C@@H]1C[C@H]2CN(C(=O)CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000582736806 1068722897 /nfs/dbraw/zinc/72/28/97/1068722897.db2.gz JHKSCRBJTVQBRG-GXTWGEPZSA-N 0 3 411.440 -0.966 20 5 HBBDHN N[C@H]1C[C@H]2CN(C(=O)CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000582736807 1068723082 /nfs/dbraw/zinc/72/30/82/1068723082.db2.gz JHKSCRBJTVQBRG-JSGCOSHPSA-N 0 3 411.440 -0.966 20 5 HBBDHN N[C@H]1C[C@@H]2CN(C(=O)CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000582736808 1068723041 /nfs/dbraw/zinc/72/30/41/1068723041.db2.gz JHKSCRBJTVQBRG-OCCSQVGLSA-N 0 3 411.440 -0.966 20 5 HBBDHN N[C@@H]1C[C@@H]2CN(C(=O)CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000582736809 1068723142 /nfs/dbraw/zinc/72/31/42/1068723142.db2.gz JHKSCRBJTVQBRG-TZMCWYRMSA-N 0 3 411.440 -0.966 20 5 HBBDHN CN(C)C[C@H](CO)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000589102081 1070764986 /nfs/dbraw/zinc/76/49/86/1070764986.db2.gz YXIFUXTUECLIHH-CYBMUJFWSA-N 0 3 401.489 -0.135 20 5 HBBDHN CN(C)C[C@@H](CO)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000589102086 1070764928 /nfs/dbraw/zinc/76/49/28/1070764928.db2.gz YXIFUXTUECLIHH-ZDUSSCGKSA-N 0 3 401.489 -0.135 20 5 HBBDHN CN1C[C@@H]2CCN(C(=O)[C@@H]3C[C@H](O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H]2C1 ZINC000590442876 1070810974 /nfs/dbraw/zinc/81/09/74/1070810974.db2.gz HRIJRWSNMHSGKM-DARAHFNDSA-N 0 3 424.479 -0.119 20 5 HBBDHN CN1C[C@@H]2CCN(C(=O)[C@@H]3C[C@@H](O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H]2C1 ZINC000590442890 1070811212 /nfs/dbraw/zinc/81/12/12/1070811212.db2.gz HRIJRWSNMHSGKM-LQKXBSAESA-N 0 3 424.479 -0.119 20 5 HBBDHN CN1C[C@H]2[C@@H](CCN2C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000590442893 1070812015 /nfs/dbraw/zinc/81/20/15/1070812015.db2.gz HRIJRWSNMHSGKM-SDADXPQNSA-N 0 3 424.479 -0.119 20 5 HBBDHN CN1C[C@H]2[C@@H](CCN2C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000590442895 1070811699 /nfs/dbraw/zinc/81/16/99/1070811699.db2.gz HRIJRWSNMHSGKM-XRGAULLZSA-N 0 3 424.479 -0.119 20 5 HBBDHN CN(C)[C@H]1CN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C[C@@H]1O ZINC000590553949 1070819863 /nfs/dbraw/zinc/81/98/63/1070819863.db2.gz MRTVETNLMLUMHQ-KBPBESRZSA-N 0 3 401.445 -0.823 20 5 HBBDHN COCCN1CC[C@@H](NC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000609347648 1072059158 /nfs/dbraw/zinc/05/91/58/1072059158.db2.gz XLNLXUXNFFVDSK-GFCCVEGCSA-N 0 3 415.472 -0.119 20 5 HBBDHN COCCN1CC[C@H](NC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000609347651 1072059191 /nfs/dbraw/zinc/05/91/91/1072059191.db2.gz XLNLXUXNFFVDSK-LBPRGKRZSA-N 0 3 415.472 -0.119 20 5 HBBDHN COCCN1CC[C@@H](NC(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000609920388 1072080142 /nfs/dbraw/zinc/08/01/42/1072080142.db2.gz JEYRXMDJJJSTOJ-CYBMUJFWSA-N 0 3 415.472 -0.107 20 5 HBBDHN COCCN1CC[C@H](NC(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000609920389 1072080305 /nfs/dbraw/zinc/08/03/05/1072080305.db2.gz JEYRXMDJJJSTOJ-ZDUSSCGKSA-N 0 3 415.472 -0.107 20 5 HBBDHN COCCN1CC[C@@H](NC(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000609920565 1072079772 /nfs/dbraw/zinc/07/97/72/1072079772.db2.gz QTMDFPAPOMQHBQ-CYBMUJFWSA-N 0 3 415.472 -0.107 20 5 HBBDHN COCCN1CC[C@H](NC(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000609920566 1072080342 /nfs/dbraw/zinc/08/03/42/1072080342.db2.gz QTMDFPAPOMQHBQ-ZDUSSCGKSA-N 0 3 415.472 -0.107 20 5 HBBDHN CN(C)CCNS(=O)(=O)c1ccc(N2CCCN(CCO)CC2)c([N+](=O)[O-])c1 ZINC000610075944 1072086605 /nfs/dbraw/zinc/08/66/05/1072086605.db2.gz GKZWEOKWXAAPOG-UHFFFAOYSA-N 0 3 415.516 -0.061 20 5 HBBDHN CN1CCC[C@H]1CNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641370 1068707167 /nfs/dbraw/zinc/70/71/67/1068707167.db2.gz BCPNPPCFRMRLNV-GUTXKFCHSA-N 0 3 412.468 -0.071 20 5 HBBDHN CN1CCC[C@@H]1CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641371 1068707363 /nfs/dbraw/zinc/70/73/63/1068707363.db2.gz BCPNPPCFRMRLNV-IPYPFGDCSA-N 0 3 412.468 -0.071 20 5 HBBDHN CN1CCC[C@@H]1CNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641372 1068707280 /nfs/dbraw/zinc/70/72/80/1068707280.db2.gz BCPNPPCFRMRLNV-NFAWXSAZSA-N 0 3 412.468 -0.071 20 5 HBBDHN CN1CCC[C@H]1CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641373 1068707072 /nfs/dbraw/zinc/70/70/72/1068707072.db2.gz BCPNPPCFRMRLNV-YDHLFZDLSA-N 0 3 412.468 -0.071 20 5 HBBDHN CN(C)CCN(C)C(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611653523 1068709017 /nfs/dbraw/zinc/70/90/17/1068709017.db2.gz CHLAMKUNTYMLHH-JSGCOSHPSA-N 0 3 400.457 -0.261 20 5 HBBDHN CN(C)CCN(C)C(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611653524 1068722407 /nfs/dbraw/zinc/72/24/07/1068722407.db2.gz CHLAMKUNTYMLHH-OCCSQVGLSA-N 0 3 400.457 -0.261 20 5 HBBDHN NS(=O)(=O)c1ccc(NCCC(=O)N[C@@H](CO)CN2CCCC2)c([N+](=O)[O-])c1 ZINC000808221135 1070725777 /nfs/dbraw/zinc/72/57/77/1070725777.db2.gz DHLJHCRHYUREID-GFCCVEGCSA-N 0 3 415.472 -0.383 20 5 HBBDHN NS(=O)(=O)c1ccc(NCCC(=O)N[C@H](CO)CN2CCCC2)c([N+](=O)[O-])c1 ZINC000808221136 1070725694 /nfs/dbraw/zinc/72/56/94/1070725694.db2.gz DHLJHCRHYUREID-LBPRGKRZSA-N 0 3 415.472 -0.383 20 5 HBBDHN CC(COC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1)[N+](=O)[O-] ZINC000813115111 1070848404 /nfs/dbraw/zinc/84/84/04/1070848404.db2.gz KTLXXXZAUFOFIO-AAEUAGOBSA-N 0 3 408.454 -0.023 20 5 HBBDHN CC(COC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1)[N+](=O)[O-] ZINC000813115112 1070848552 /nfs/dbraw/zinc/84/85/52/1070848552.db2.gz KTLXXXZAUFOFIO-DGCLKSJQSA-N 0 3 408.454 -0.023 20 5 HBBDHN CC(COC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1)[N+](=O)[O-] ZINC000813115113 1070848211 /nfs/dbraw/zinc/84/82/11/1070848211.db2.gz KTLXXXZAUFOFIO-WCQYABFASA-N 0 3 408.454 -0.023 20 5 HBBDHN CC(COC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1)[N+](=O)[O-] ZINC000813115114 1070848761 /nfs/dbraw/zinc/84/87/61/1070848761.db2.gz KTLXXXZAUFOFIO-YPMHNXCESA-N 0 3 408.454 -0.023 20 5 HBBDHN C[C@@H](CNC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-])CN1CCN(C)CC1 ZINC001144209423 1071041485 /nfs/dbraw/zinc/04/14/85/1071041485.db2.gz GMDMYJJMOSQACR-AWEZNQCLSA-N 0 3 413.500 -0.127 20 5 HBBDHN C[C@H](CNC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-])CN1CCN(C)CC1 ZINC001144209424 1071041525 /nfs/dbraw/zinc/04/15/25/1071041525.db2.gz GMDMYJJMOSQACR-CQSZACIVSA-N 0 3 413.500 -0.127 20 5 HBBDHN CN(C)CCN(CC(=O)N(C)C)C(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC001146782375 1071099102 /nfs/dbraw/zinc/09/91/02/1071099102.db2.gz NZMSXDRRZIFTOD-UHFFFAOYSA-N 0 3 415.472 -0.649 20 5 HBBDHN CCOC(=O)CNC(=O)CNC(=O)CN[C@H](C)Cc1ccc(OC)cc1[N+](=O)[O-] ZINC001170315841 1070513916 /nfs/dbraw/zinc/51/39/16/1070513916.db2.gz YPJULHQLJRDOAE-GFCCVEGCSA-N 0 3 410.427 -0.081 20 5 HBBDHN CCOC(=O)CNC(=O)CNC(=O)CN[C@@H](C)Cc1ccc(OC)cc1[N+](=O)[O-] ZINC001170315847 1070514061 /nfs/dbraw/zinc/51/40/61/1070514061.db2.gz YPJULHQLJRDOAE-LBPRGKRZSA-N 0 3 410.427 -0.081 20 5 HBBDHN COc1ccc(C[C@@H](C)NCC(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c([N+](=O)[O-])c1 ZINC001170325856 1070514074 /nfs/dbraw/zinc/51/40/74/1070514074.db2.gz ATNJWHWGCMUTEM-DOMZBBRYSA-N 0 3 421.454 -0.284 20 5 HBBDHN COc1ccc(C[C@H](C)NCC(=O)N2CCC[C@H]2C(=O)NCC(N)=O)c([N+](=O)[O-])c1 ZINC001170325857 1070513950 /nfs/dbraw/zinc/51/39/50/1070513950.db2.gz ATNJWHWGCMUTEM-WFASDCNBSA-N 0 3 421.454 -0.284 20 5 HBBDHN O=[N+]([O-])c1cc(F)c(N2CCC(N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O)CC2)c(F)c1 ZINC001173008175 1071183214 /nfs/dbraw/zinc/18/32/14/1071183214.db2.gz PAYBQSPUNRGWMV-HSMRXVHUSA-N 0 3 419.381 -0.769 20 5 HBBDHN O=[N+]([O-])c1cc(F)c(N2CCC(N[C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)CC2)c(F)c1 ZINC001173008176 1071183030 /nfs/dbraw/zinc/18/30/30/1071183030.db2.gz PAYBQSPUNRGWMV-PVTMVUMOSA-N 0 3 419.381 -0.769 20 5 HBBDHN CS(=O)(=O)N1CC(NC2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C1 ZINC001173691143 1071191435 /nfs/dbraw/zinc/19/14/35/1071191435.db2.gz JPIKLADWTWFRKL-UHFFFAOYSA-N 0 3 418.497 -0.019 20 5 HBBDHN CN(C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)S(=O)(=O)CCN ZINC001173692826 1071191310 /nfs/dbraw/zinc/19/13/10/1071191310.db2.gz PQTIWHPSITXFIF-UHFFFAOYSA-N 0 3 406.486 -0.032 20 5 HBBDHN