smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NC(=O)CN2CCN(c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3[N+](=O)[O-])CC2)no1 ZINC000010810271 1070374577 /nfs/dbraw/zinc/37/45/77/1070374577.db2.gz IWYCCWOBAWZXIQ-UHFFFAOYSA-N 1 0 495.562 0.492 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000015161363 1068014414 /nfs/dbraw/zinc/01/44/14/1068014414.db2.gz WRWYSAXYQDTSCV-UHFFFAOYSA-N 1 0 497.599 0.946 20 5 JCBDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000015406192 1068123044 /nfs/dbraw/zinc/12/30/44/1068123044.db2.gz ZISDFNXFGXFWAH-IBGZPJMESA-N 1 0 483.591 0.374 20 5 JCBDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000015406195 1068122568 /nfs/dbraw/zinc/12/25/68/1068122568.db2.gz ZISDFNXFGXFWAH-LJQANCHMSA-N 1 0 483.591 0.374 20 5 JCBDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000015406527 1068122895 /nfs/dbraw/zinc/12/28/95/1068122895.db2.gz AYHXIEOBEVGBJD-IBGZPJMESA-N 1 0 483.591 0.374 20 5 JCBDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000015406529 1068123115 /nfs/dbraw/zinc/12/31/15/1068123115.db2.gz AYHXIEOBEVGBJD-LJQANCHMSA-N 1 0 483.591 0.374 20 5 JCBDRO O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])NC1CC[NH+](C2CC2)CC1 ZINC000021827229 1069839754 /nfs/dbraw/zinc/83/97/54/1069839754.db2.gz FINSGWJMNGZNLE-UHFFFAOYSA-N 1 0 468.532 0.738 20 5 JCBDRO Cn1ncc2c1ncnc2N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000023618860 1067724315 /nfs/dbraw/zinc/72/43/15/1067724315.db2.gz AGAHHFZVPWVTDO-UHFFFAOYSA-N 1 0 489.562 0.438 20 5 JCBDRO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000023700378 1067738888 /nfs/dbraw/zinc/73/88/88/1067738888.db2.gz CLRSNSKGHCNLNL-MRXNPFEDSA-N 1 0 468.532 0.703 20 5 JCBDRO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 ZINC000023700381 1067739006 /nfs/dbraw/zinc/73/90/06/1067739006.db2.gz CLRSNSKGHCNLNL-INIZCTEOSA-N 1 0 468.532 0.703 20 5 JCBDRO O=C(CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)NC1CC[NH+](C2CC2)CC1 ZINC000025564996 1069658905 /nfs/dbraw/zinc/65/89/05/1069658905.db2.gz GHEDMRDGMLEBFY-UHFFFAOYSA-N 1 0 451.549 0.644 20 5 JCBDRO O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)NC1CC[NH+](C2CC2)CC1 ZINC000025565685 1069658888 /nfs/dbraw/zinc/65/88/88/1069658888.db2.gz SLWOQNHIQHJISE-UHFFFAOYSA-N 1 0 451.549 0.644 20 5 JCBDRO O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NC1CC[NH+](C2CC2)CC1 ZINC000025566331 1069659328 /nfs/dbraw/zinc/65/93/28/1069659328.db2.gz SZGNHADWLGKWHW-UHFFFAOYSA-N 1 0 451.549 0.644 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1 ZINC000025568257 1069659516 /nfs/dbraw/zinc/65/95/16/1069659516.db2.gz SVXLTJYSTMHZEE-UHFFFAOYSA-N 1 0 498.587 0.341 20 5 JCBDRO CN(C)C(=O)CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000025943732 1069707788 /nfs/dbraw/zinc/70/77/88/1069707788.db2.gz OMAHHHAEZJONRT-UHFFFAOYSA-N 1 0 455.537 0.216 20 5 JCBDRO NS(=O)(=O)c1ccc(CCNC(=O)CC[NH+]2CCN(c3ccc([N+](=O)[O-])nc3)CC2)cc1 ZINC000026595316 1070250598 /nfs/dbraw/zinc/25/05/98/1070250598.db2.gz XSWALBYWLHCORL-UHFFFAOYSA-N 1 0 462.532 0.508 20 5 JCBDRO CCN(CC)S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000028754172 1070336516 /nfs/dbraw/zinc/33/65/16/1070336516.db2.gz DXAZTSGUZPLORA-UHFFFAOYSA-N 1 0 492.624 0.143 20 5 JCBDRO CCCS(=O)(=O)NC1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000029587517 1070403258 /nfs/dbraw/zinc/40/32/58/1070403258.db2.gz QOSVHZWVQVLBJQ-UHFFFAOYSA-N 1 0 477.609 0.733 20 5 JCBDRO CN1CCN(S(=O)(=O)c2ccc(NCCCC[NH+]3CCN(C)CC3)c([N+](=O)[O-])c2)CC1 ZINC000029619419 1070414196 /nfs/dbraw/zinc/41/41/96/1070414196.db2.gz GEUPHDXRWIWPGI-UHFFFAOYSA-N 1 0 454.597 0.970 20 5 JCBDRO CC[NH+]1CCN(CCCNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000029620875 1070414118 /nfs/dbraw/zinc/41/41/18/1070414118.db2.gz BXDAJIXHSQKELC-UHFFFAOYSA-N 1 0 454.597 0.970 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c1 ZINC000029621441 1070414335 /nfs/dbraw/zinc/41/43/35/1070414335.db2.gz PHTOLMUBBHCFPZ-UHFFFAOYSA-N 1 0 451.505 0.990 20 5 JCBDRO CNS(=O)(=O)c1cccc(CNc2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])c1 ZINC000029621679 1070415036 /nfs/dbraw/zinc/41/50/36/1070415036.db2.gz TUJYFQWVYNZHQD-UHFFFAOYSA-N 1 0 471.561 0.955 20 5 JCBDRO CC[NH+]1CCC(NC(=O)CN2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)CC1 ZINC000030577997 1067809033 /nfs/dbraw/zinc/80/90/33/1067809033.db2.gz WQLGCDJSEANRSX-UHFFFAOYSA-N 1 0 453.565 0.810 20 5 JCBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC(=O)NC2CC[NH+](C3CC3)CC2)CC1 ZINC000030578561 1067808755 /nfs/dbraw/zinc/80/87/55/1067808755.db2.gz WFLWOOWAWOMZAG-UHFFFAOYSA-N 1 0 465.576 0.953 20 5 JCBDRO CN1CC[NH+](CCCCNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000031151903 1067820452 /nfs/dbraw/zinc/82/04/52/1067820452.db2.gz MZAKNVBUPCZLKP-UHFFFAOYSA-N 1 0 468.580 0.638 20 5 JCBDRO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCCCN1CCN(c2ncccn2)CC1 ZINC000032333231 1067957269 /nfs/dbraw/zinc/95/72/69/1067957269.db2.gz QTOBLMYYLJISIN-UHFFFAOYSA-N 1 0 453.459 0.309 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000045554971 1070533838 /nfs/dbraw/zinc/53/38/38/1070533838.db2.gz USZGYPPSTGIXFD-UHFFFAOYSA-N 1 0 482.607 0.569 20 5 JCBDRO CC[C@@H](C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000046577422 1070725770 /nfs/dbraw/zinc/72/57/70/1070725770.db2.gz JBFFQXIKXLKHQJ-MRXNPFEDSA-N 1 0 470.596 0.471 20 5 JCBDRO CC[C@H](C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000046577423 1070725971 /nfs/dbraw/zinc/72/59/71/1070725971.db2.gz JBFFQXIKXLKHQJ-INIZCTEOSA-N 1 0 470.596 0.471 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)c([N+](=O)[O-])c1 ZINC000104731302 1068039613 /nfs/dbraw/zinc/03/96/13/1068039613.db2.gz UYXUDTUQMHDMHT-SFHVURJKSA-N 1 0 455.537 0.262 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)[C@H]3CCCO3)CC2)c([N+](=O)[O-])c1 ZINC000104731304 1068040118 /nfs/dbraw/zinc/04/01/18/1068040118.db2.gz UYXUDTUQMHDMHT-GOSISDBHSA-N 1 0 455.537 0.262 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000104732532 1068040091 /nfs/dbraw/zinc/04/00/91/1068040091.db2.gz LPKLJIUUIGBGFK-UHFFFAOYSA-N 1 0 469.564 0.510 20 5 JCBDRO CC(C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000104826172 1069704342 /nfs/dbraw/zinc/70/43/42/1069704342.db2.gz GCSWBGQBPFZING-UHFFFAOYSA-N 1 0 456.569 0.081 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000104826732 1068043660 /nfs/dbraw/zinc/04/36/60/1068043660.db2.gz GCKBZUAUMLVBAE-UHFFFAOYSA-N 1 0 468.580 0.179 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000105134069 1068052090 /nfs/dbraw/zinc/05/20/90/1068052090.db2.gz QVRXQURQZLDKCB-UHFFFAOYSA-N 1 0 496.634 0.959 20 5 JCBDRO CCN(CC)C(=O)CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000105238206 1068053672 /nfs/dbraw/zinc/05/36/72/1068053672.db2.gz URJLQWZFBILDBP-UHFFFAOYSA-N 1 0 470.596 0.425 20 5 JCBDRO C[C@@H](C(=O)NC1CC1)N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000105431623 1068058592 /nfs/dbraw/zinc/05/85/92/1068058592.db2.gz BZKCHFYXEWMXKD-HNNXBMFYSA-N 1 0 468.580 0.224 20 5 JCBDRO C[C@H](C(=O)NC1CC1)N1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000105431626 1069975348 /nfs/dbraw/zinc/97/53/48/1069975348.db2.gz BZKCHFYXEWMXKD-OAHLLOKOSA-N 1 0 468.580 0.224 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC[C@H](C(=O)N3CCOCC3)C2)c([N+](=O)[O-])c1 ZINC000105498213 1069981322 /nfs/dbraw/zinc/98/13/22/1069981322.db2.gz CUKZSQKNFDEMHY-INIZCTEOSA-N 1 0 469.564 0.510 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)c([N+](=O)[O-])c1 ZINC000105498215 1069981621 /nfs/dbraw/zinc/98/16/21/1069981621.db2.gz CUKZSQKNFDEMHY-MRXNPFEDSA-N 1 0 469.564 0.510 20 5 JCBDRO C[C@@H]1CCCCN1C(=O)CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000105801898 1070227203 /nfs/dbraw/zinc/22/72/03/1070227203.db2.gz AHZMBNMDSGKAFS-GOSISDBHSA-N 1 0 496.634 0.958 20 5 JCBDRO C[C@H]1CCCCN1C(=O)CN1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000105801900 1070227440 /nfs/dbraw/zinc/22/74/40/1070227440.db2.gz AHZMBNMDSGKAFS-SFHVURJKSA-N 1 0 496.634 0.958 20 5 JCBDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)C1 ZINC000106190354 1068062103 /nfs/dbraw/zinc/06/21/03/1068062103.db2.gz QLBYYTHFFGVTMN-MRXNPFEDSA-N 1 0 469.502 0.963 20 5 JCBDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)Cn2cnc3c(cnn3-c3ccccc3[N+](=O)[O-])c2=O)C1 ZINC000106190357 1068062192 /nfs/dbraw/zinc/06/21/92/1068062192.db2.gz QLBYYTHFFGVTMN-INIZCTEOSA-N 1 0 469.502 0.963 20 5 JCBDRO CN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3[N+](=O)[O-])CC2)CC1 ZINC000108087625 1068031559 /nfs/dbraw/zinc/03/15/59/1068031559.db2.gz ARFWISMYDNABSM-UHFFFAOYSA-N 1 0 482.607 0.425 20 5 JCBDRO CCN(CC)C(=O)CN1CCCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000110198781 1067941774 /nfs/dbraw/zinc/94/17/74/1067941774.db2.gz CDWIBYKSAFNSIY-UHFFFAOYSA-N 1 0 484.623 0.815 20 5 JCBDRO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)Cn2cnc([N+](=O)[O-])n2)c1 ZINC000117373167 1070760228 /nfs/dbraw/zinc/76/02/28/1070760228.db2.gz LORHBEUFBLEGLO-UHFFFAOYSA-N 1 0 494.578 0.997 20 5 JCBDRO C[NH+](C)CCN1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000410317373 1070392636 /nfs/dbraw/zinc/39/26/36/1070392636.db2.gz CVNYIXSUMKNDNU-UHFFFAOYSA-N 1 0 468.580 0.637 20 5 JCBDRO C[NH+](C)CCN1CCC(NC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000410317778 1070393017 /nfs/dbraw/zinc/39/30/17/1070393017.db2.gz FRMWAURITSNZIJ-UHFFFAOYSA-N 1 0 468.580 0.637 20 5 JCBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)NC2CCN(CC[NH+](C)C)CC2)CC1 ZINC000410318952 1070393127 /nfs/dbraw/zinc/39/31/27/1070393127.db2.gz KTUYPWNKOBDVTE-UHFFFAOYSA-N 1 0 482.607 0.945 20 5 JCBDRO COc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CCN(CC[NH+](C)C)CC3)CC2)cc1[N+](=O)[O-] ZINC000410319115 1070393089 /nfs/dbraw/zinc/39/30/89/1070393089.db2.gz SRQQQGACBVJMEQ-UHFFFAOYSA-N 1 0 498.606 0.645 20 5 JCBDRO C[NH+](C)CCN1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000410320624 1070393788 /nfs/dbraw/zinc/39/37/88/1070393788.db2.gz TUMWZMCENIJHHW-UHFFFAOYSA-N 1 0 468.580 0.637 20 5 JCBDRO C[NH+](C)CCN1CCC(NC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CC1 ZINC000410323765 1070394119 /nfs/dbraw/zinc/39/41/19/1070394119.db2.gz OSJNFSCOSBDDAA-UHFFFAOYSA-N 1 0 482.607 0.856 20 5 JCBDRO C[NH+](C)CCN1CCC(NC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000410334325 1067877579 /nfs/dbraw/zinc/87/75/79/1067877579.db2.gz XQCRTYQQFVGPCZ-UHFFFAOYSA-N 1 0 456.569 0.735 20 5 JCBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000477382609 1067773850 /nfs/dbraw/zinc/77/38/50/1067773850.db2.gz GFZSTPSZGGMEIT-FQEVSTJZSA-N 1 0 497.618 0.683 20 5 JCBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)CC1 ZINC000477382610 1070078921 /nfs/dbraw/zinc/07/89/21/1070078921.db2.gz GFZSTPSZGGMEIT-HXUWFJFHSA-N 1 0 497.618 0.683 20 5 JCBDRO NS(=O)(=O)c1ccc(NCCC(=O)N2CCC(C[NH+]3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000483700733 1070226609 /nfs/dbraw/zinc/22/66/09/1070226609.db2.gz QOFMAFOBSHRQSI-UHFFFAOYSA-N 1 0 455.537 0.615 20 5 JCBDRO CC[NH+]1CCN(c2ccc(CNC(=O)CCNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])cn2)CC1 ZINC000484722218 1070242705 /nfs/dbraw/zinc/24/27/05/1070242705.db2.gz WUIIIDGXJSPKGO-UHFFFAOYSA-N 1 0 491.574 0.898 20 5 JCBDRO CC(=O)N1CCN(c2ccc(C(=O)N3CCN(C(=O)C[NH+]4CCCC4)CC3)cc2[N+](=O)[O-])CC1 ZINC000487505622 1069767735 /nfs/dbraw/zinc/76/77/35/1069767735.db2.gz DASGSSVCWNQJEC-UHFFFAOYSA-N 1 0 472.546 0.644 20 5 JCBDRO O=C(C[NH+]1CCCC1)N1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000487539605 1069912321 /nfs/dbraw/zinc/91/23/21/1069912321.db2.gz UKNOMXWWAHOVFG-FQEVSTJZSA-N 1 0 493.586 0.905 20 5 JCBDRO O=C(C[NH+]1CCCC1)N1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000487539607 1069912474 /nfs/dbraw/zinc/91/24/74/1069912474.db2.gz UKNOMXWWAHOVFG-HXUWFJFHSA-N 1 0 493.586 0.905 20 5 JCBDRO O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000487562837 1070305437 /nfs/dbraw/zinc/30/54/37/1070305437.db2.gz ITBAYIKAAJXEMY-UHFFFAOYSA-N 1 0 453.521 0.030 20 5 JCBDRO CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000487563426 1070306013 /nfs/dbraw/zinc/30/60/13/1070306013.db2.gz KZQORUOTUJOCDI-HNNXBMFYSA-N 1 0 467.548 0.806 20 5 JCBDRO CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000487563428 1070306050 /nfs/dbraw/zinc/30/60/50/1070306050.db2.gz KZQORUOTUJOCDI-OAHLLOKOSA-N 1 0 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QXZSWDTXSDDVQG-UHFFFAOYSA-N 1 0 480.591 0.275 20 5 JCBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000490084372 1070367975 /nfs/dbraw/zinc/36/79/75/1070367975.db2.gz FLNZZRGGBYSHES-UHFFFAOYSA-N 1 0 482.607 0.569 20 5 JCBDRO CC(C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000490091336 1070368835 /nfs/dbraw/zinc/36/88/35/1070368835.db2.gz QPFJGRSCRFVOJB-UHFFFAOYSA-N 1 0 470.596 0.471 20 5 JCBDRO C[NH+](C)CCN1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000491216279 1067755063 /nfs/dbraw/zinc/75/50/63/1067755063.db2.gz HKGXRHDLLWLKMA-IBGZPJMESA-N 1 0 453.565 0.844 20 5 JCBDRO C[NH+](C)CCN1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000491216280 1067754952 /nfs/dbraw/zinc/75/49/52/1067754952.db2.gz HKGXRHDLLWLKMA-LJQANCHMSA-N 1 0 453.565 0.844 20 5 JCBDRO CCNC(=O)CN1CCN(c2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000492700503 1067816547 /nfs/dbraw/zinc/81/65/47/1067816547.db2.gz 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/nfs/dbraw/zinc/28/77/73/1068287773.db2.gz IOZSPYWUCWNINQ-UHFFFAOYSA-N 1 0 481.622 0.225 20 5 JCBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(NCCS(=O)(=O)N2CCSCC2)c([N+](=O)[O-])c1 ZINC000501220814 1068285976 /nfs/dbraw/zinc/28/59/76/1068285976.db2.gz CKHATMKBGLACFS-UHFFFAOYSA-N 1 0 495.649 0.615 20 5 JCBDRO Cc1noc(CN2CCN(c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3[N+](=O)[O-])CC2)n1 ZINC000501223154 1068287034 /nfs/dbraw/zinc/28/70/34/1068287034.db2.gz ANVTZBIZJAWPNX-UHFFFAOYSA-N 1 0 453.525 0.448 20 5 JCBDRO Cc1noc(CN2CCN(c3ccc(S(=O)(=O)NCCC[NH+](C)C)cc3[N+](=O)[O-])CC2)n1 ZINC000501249401 1068290590 /nfs/dbraw/zinc/29/05/90/1068290590.db2.gz FMDQMWLCLXVULG-UHFFFAOYSA-N 1 0 467.552 0.838 20 5 JCBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCN(CC(=O)NC3CC3)CC2)c([N+](=O)[O-])c1 ZINC000501933427 1068331893 /nfs/dbraw/zinc/33/18/93/1068331893.db2.gz MZIVDSDRULRQFN-UHFFFAOYSA-N 1 0 468.580 0.225 20 5 JCBDRO CS(=O)(=O)c1ccc(N2CCN(C(=O)NCCCC[NH+]3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000502822297 1068390566 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Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCCCN2CC[NH2+]CC2)CC1 ZINC000558155726 1070424817 /nfs/dbraw/zinc/42/48/17/1070424817.db2.gz FUUWJIGHEKXJTH-UHFFFAOYSA-N 1 0 453.565 0.715 20 5 JCBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)CN3CC[NH+](CC)CC3)CC2)c([N+](=O)[O-])c1 ZINC000560604031 1070465126 /nfs/dbraw/zinc/46/51/26/1070465126.db2.gz LSLZZIKCJSWHLS-UHFFFAOYSA-N 1 0 496.634 0.911 20 5 JCBDRO CC(C)CSc1ccc(S(=O)(=O)NCC(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@H]3C2)cc1[N+](=O)[O-] ZINC000566021413 1070489601 /nfs/dbraw/zinc/48/96/01/1070489601.db2.gz XAZOSGMPBZAXPH-DZGCQCFKSA-N 1 0 485.588 0.392 20 5 JCBDRO CC(C)CSc1ccc(S(=O)(=O)NCC(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000566021414 1070489700 /nfs/dbraw/zinc/48/97/00/1070489700.db2.gz XAZOSGMPBZAXPH-HIFRSBDPSA-N 1 0 485.588 0.392 20 5 JCBDRO CC(C)CSc1ccc(S(=O)(=O)NCC(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000566021415 1070489767 /nfs/dbraw/zinc/48/97/67/1070489767.db2.gz XAZOSGMPBZAXPH-UKRRQHHQSA-N 1 0 485.588 0.392 20 5 JCBDRO CC(C)CSc1ccc(S(=O)(=O)NCC(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@H]3C2)cc1[N+](=O)[O-] ZINC000566021416 1070489798 /nfs/dbraw/zinc/48/97/98/1070489798.db2.gz XAZOSGMPBZAXPH-ZFWWWQNUSA-N 1 0 485.588 0.392 20 5 JCBDRO CS(=O)(=O)c1ccc(N2CCN(CC(=O)NC3CC[NH+](C4CC4)CC3)CC2)c([N+](=O)[O-])c1 ZINC000568757818 1070497340 /nfs/dbraw/zinc/49/73/40/1070497340.db2.gz HALSOABVBSMIJP-UHFFFAOYSA-N 1 0 465.576 0.863 20 5 JCBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@H]3C2)CC1 ZINC000571419259 1070440270 /nfs/dbraw/zinc/44/02/70/1070440270.db2.gz TZBMNJKGUVIOCG-DLBZAZTESA-N 1 0 465.532 0.074 20 5 JCBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@@H]3C2)CC1 ZINC000571419264 1070440149 /nfs/dbraw/zinc/44/01/49/1070440149.db2.gz TZBMNJKGUVIOCG-IAGOWNOFSA-N 1 0 465.532 0.074 20 5 JCBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@H]3C2)CC1 ZINC000571419266 1070440188 /nfs/dbraw/zinc/44/01/88/1070440188.db2.gz TZBMNJKGUVIOCG-IRXDYDNUSA-N 1 0 465.532 0.074 20 5 JCBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@@H]3C2)CC1 ZINC000571419267 1070440117 /nfs/dbraw/zinc/44/01/17/1070440117.db2.gz TZBMNJKGUVIOCG-SJORKVTESA-N 1 0 465.532 0.074 20 5 JCBDRO COc1c(S(=O)(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@H]3C2)cc(Br)c(C)c1[N+](=O)[O-] ZINC000576836876 1070510816 /nfs/dbraw/zinc/51/08/16/1070510816.db2.gz DCUMNODQRAOIMR-GXSJLCMTSA-N 1 0 463.310 0.607 20 5 JCBDRO COc1c(S(=O)(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@@H]3C2)cc(Br)c(C)c1[N+](=O)[O-] ZINC000576836878 1070510345 /nfs/dbraw/zinc/51/03/45/1070510345.db2.gz DCUMNODQRAOIMR-KOLCDFICSA-N 1 0 463.310 0.607 20 5 JCBDRO COc1c(S(=O)(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@@H]3C2)cc(Br)c(C)c1[N+](=O)[O-] ZINC000576836879 1070510659 /nfs/dbraw/zinc/51/06/59/1070510659.db2.gz DCUMNODQRAOIMR-MWLCHTKSSA-N 1 0 463.310 0.607 20 5 JCBDRO COc1c(S(=O)(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@H]3C2)cc(Br)c(C)c1[N+](=O)[O-] ZINC000576836880 1070510762 /nfs/dbraw/zinc/51/07/62/1070510762.db2.gz DCUMNODQRAOIMR-ONGXEEELSA-N 1 0 463.310 0.607 20 5 JCBDRO O=C(C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000584779972 1067976606 /nfs/dbraw/zinc/97/66/06/1067976606.db2.gz ZEYFSISAIOYHOV-HDICACEKSA-N 1 0 493.586 0.510 20 5 JCBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCC(NS(C)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000589821350 1070548025 /nfs/dbraw/zinc/54/80/25/1070548025.db2.gz WCFJRAWBFJFXQB-UHFFFAOYSA-N 1 0 463.582 0.343 20 5 JCBDRO C[NH+]1CCN(c2ccc(NC(=O)CCNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])cn2)CC1 ZINC000590766530 1070611535 /nfs/dbraw/zinc/61/15/35/1070611535.db2.gz RAYWXZHZGUGGMS-UHFFFAOYSA-N 1 0 463.520 0.830 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)N3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000591652147 1070686310 /nfs/dbraw/zinc/68/63/10/1070686310.db2.gz XNIMCLPNISRGMG-UHFFFAOYSA-N 1 0 454.553 0.773 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000591652151 1070686178 /nfs/dbraw/zinc/68/61/78/1070686178.db2.gz ZERGEXICEPOZTG-NRFANRHFSA-N 1 0 490.586 0.783 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000591652152 1070686237 /nfs/dbraw/zinc/68/62/37/1070686237.db2.gz ZERGEXICEPOZTG-OAQYLSRUSA-N 1 0 490.586 0.783 20 5 JCBDRO CC(C)CSc1ccc(S(=O)(=O)NCC(=O)NCCN2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000592747270 1070726820 /nfs/dbraw/zinc/72/68/20/1070726820.db2.gz TYRFPIXFDQNJLK-UHFFFAOYSA-N 1 0 473.621 0.985 20 5 JCBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1 ZINC000592959381 1070740451 /nfs/dbraw/zinc/74/04/51/1070740451.db2.gz IWORBQIAZOSPSD-UHFFFAOYSA-N 1 0 463.582 0.661 20 5 JCBDRO COc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CC[NH+](C4CC4)CC3)CC2)cc1[N+](=O)[O-] ZINC000598696165 1067663907 /nfs/dbraw/zinc/66/39/07/1067663907.db2.gz XEIRWXGZQBUWLK-UHFFFAOYSA-N 1 0 481.575 0.653 20 5 JCBDRO COCCNC(=O)C1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000603438684 1067666265 /nfs/dbraw/zinc/66/62/65/1067666265.db2.gz FRPKCAIMSFUACW-UHFFFAOYSA-N 1 0 457.553 0.414 20 5 JCBDRO C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000603472710 1067670418 /nfs/dbraw/zinc/67/04/18/1067670418.db2.gz XOKNEKZKSLRSMB-UHFFFAOYSA-N 1 0 483.591 0.900 20 5 JCBDRO CC(C)C[NH+]1CCN(c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000603473077 1067670422 /nfs/dbraw/zinc/67/04/22/1067670422.db2.gz GQGVBMUAIQMTLA-UHFFFAOYSA-N 1 0 455.581 0.983 20 5 JCBDRO C[C@@H](CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)[NH+](C)C ZINC000603571564 1067677500 /nfs/dbraw/zinc/67/75/00/1067677500.db2.gz SIWWICHOMIAITA-INIZCTEOSA-N 1 0 483.591 0.898 20 5 JCBDRO C[C@H](CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)[NH+](C)C ZINC000603571565 1067677565 /nfs/dbraw/zinc/67/75/65/1067677565.db2.gz SIWWICHOMIAITA-MRXNPFEDSA-N 1 0 483.591 0.898 20 5 JCBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN(C(=O)C[NH+](C)C)CC2)CC1 ZINC000603593019 1067680645 /nfs/dbraw/zinc/68/06/45/1067680645.db2.gz KJDJVVRRUKQOJW-UHFFFAOYSA-N 1 0 481.575 0.536 20 5 JCBDRO CN1CC[NH+](CCCCNC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CC1 ZINC000603633864 1067684736 /nfs/dbraw/zinc/68/47/36/1067684736.db2.gz NXDAKNQINKTJBL-UHFFFAOYSA-N 1 0 482.607 0.858 20 5 JCBDRO CC[NH+](CC)CCNC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000603744871 1067695798 /nfs/dbraw/zinc/69/57/98/1067695798.db2.gz BYDNYAHSYOVQIQ-UHFFFAOYSA-N 1 0 498.606 0.789 20 5 JCBDRO C[NH+]1CCC(NC(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)CC1 ZINC000603746572 1067695750 /nfs/dbraw/zinc/69/57/50/1067695750.db2.gz ARNIOVSZTXTBSB-UHFFFAOYSA-N 1 0 496.590 0.542 20 5 JCBDRO CC(C)[C@H](CNC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])[NH+]1CCN(C)CC1 ZINC000603800866 1067706999 /nfs/dbraw/zinc/70/69/99/1067706999.db2.gz QGHZYSXYFFNSAY-IBGZPJMESA-N 1 0 470.596 0.981 20 5 JCBDRO CC(C)[C@@H](CNC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])[NH+]1CCN(C)CC1 ZINC000603800867 1067707108 /nfs/dbraw/zinc/70/71/08/1067707108.db2.gz QGHZYSXYFFNSAY-LJQANCHMSA-N 1 0 470.596 0.981 20 5 JCBDRO C[NH+]1CCN(C(C)(C)CNC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000603800904 1067707044 /nfs/dbraw/zinc/70/70/44/1067707044.db2.gz WTGMCXFJFHOLPX-UHFFFAOYSA-N 1 0 456.569 0.735 20 5 JCBDRO COc1ccc(S(=O)(=O)N2CCN(C(=O)NCC(C)(C)N3CC[NH+](C)CC3)CC2)cc1[N+](=O)[O-] ZINC000603805738 1067708343 /nfs/dbraw/zinc/70/83/43/1067708343.db2.gz ATJNBYORHPPBBQ-UHFFFAOYSA-N 1 0 498.606 0.645 20 5 JCBDRO C[NH+]1CCN(C(C)(C)CNC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CC1 ZINC000603805832 1067708826 /nfs/dbraw/zinc/70/88/26/1067708826.db2.gz FELGJEKAQSRIFE-UHFFFAOYSA-N 1 0 482.607 0.856 20 5 JCBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)NCC(C)(C)N2CC[NH+](C)CC2)CC1 ZINC000603806169 1067708749 /nfs/dbraw/zinc/70/87/49/1067708749.db2.gz KFOLPZOAYGKMNR-UHFFFAOYSA-N 1 0 482.607 0.945 20 5 JCBDRO C[NH+]1CCN(C(C)(C)CNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000603806250 1067708776 /nfs/dbraw/zinc/70/87/76/1067708776.db2.gz LWVOWWDJRXJNPV-UHFFFAOYSA-N 1 0 468.580 0.637 20 5 JCBDRO C[NH+]1CCN(C(C)(C)CNC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC000603806301 1067708721 /nfs/dbraw/zinc/70/87/21/1067708721.db2.gz OOKWSHDEGNMTLD-UHFFFAOYSA-N 1 0 468.580 0.637 20 5 JCBDRO C[NH+]1CCN(C(C)(C)CNC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000603806472 1067708112 /nfs/dbraw/zinc/70/81/12/1067708112.db2.gz SDLKRMDKEWBNQJ-UHFFFAOYSA-N 1 0 468.580 0.637 20 5 JCBDRO CC(C)[C@H](CNC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)[NH+]1CCN(C)CC1 ZINC000603806620 1067708278 /nfs/dbraw/zinc/70/82/78/1067708278.db2.gz YVCDLSFUTBGANS-IBGZPJMESA-N 1 0 482.607 0.883 20 5 JCBDRO CC(C)[C@@H](CNC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)[NH+]1CCN(C)CC1 ZINC000603806622 1067708371 /nfs/dbraw/zinc/70/83/71/1067708371.db2.gz YVCDLSFUTBGANS-LJQANCHMSA-N 1 0 482.607 0.883 20 5 JCBDRO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000603847603 1067710953 /nfs/dbraw/zinc/71/09/53/1067710953.db2.gz CAILJGRKUGHGLT-UHFFFAOYSA-N 1 0 462.532 0.792 20 5 JCBDRO CC(=O)N1CCN(CCNc2ccc(S(=O)(=O)NCCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000603855589 1067711438 /nfs/dbraw/zinc/71/14/38/1067711438.db2.gz IWFMYPPVWSDHLZ-UHFFFAOYSA-N 1 0 456.569 0.401 20 5 JCBDRO CC[NH+]1CCN([C@@H](C)CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000603855868 1067711509 /nfs/dbraw/zinc/71/15/09/1067711509.db2.gz BLUQNIOLMVJDKC-KRWDZBQOSA-N 1 0 454.597 0.969 20 5 JCBDRO CC[NH+]1CCN([C@H](C)CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000603855869 1067711265 /nfs/dbraw/zinc/71/12/65/1067711265.db2.gz BLUQNIOLMVJDKC-QGZVFWFLSA-N 1 0 454.597 0.969 20 5 JCBDRO CN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)NCCC[NH+](C)C)cc3[N+](=O)[O-])CC2)CC1 ZINC000603857957 1067711924 /nfs/dbraw/zinc/71/19/24/1067711924.db2.gz QNADBBYUOIYXAF-UHFFFAOYSA-N 1 0 496.634 0.815 20 5 JCBDRO 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/nfs/dbraw/zinc/72/47/09/1067724709.db2.gz ZKLLNKSNFYCMAX-UHFFFAOYSA-N 1 0 495.602 0.912 20 5 JCBDRO O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C[C@H](O)C[NH+]2CCCC2)CC1 ZINC000906780305 1070278185 /nfs/dbraw/zinc/27/81/85/1070278185.db2.gz MOCWYGVYQMPDMZ-GOSISDBHSA-N 1 0 483.591 0.194 20 5 JCBDRO O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C[C@@H](O)C[NH+]2CCCC2)CC1 ZINC000906780307 1070278247 /nfs/dbraw/zinc/27/82/47/1070278247.db2.gz MOCWYGVYQMPDMZ-SFHVURJKSA-N 1 0 483.591 0.194 20 5 JCBDRO C[NH+]1CCN(c2ccccc2NC(=O)C(=O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000915713923 1068037542 /nfs/dbraw/zinc/03/75/42/1068037542.db2.gz GSFQKCSMCRPKGA-AZUAARDMSA-N 1 0 457.487 0.496 20 5 JCBDRO C[NH+]1CCN(c2ccccc2NC(=O)C(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000915713924 1068037594 /nfs/dbraw/zinc/03/75/94/1068037594.db2.gz GSFQKCSMCRPKGA-ICSRJNTNSA-N 1 0 457.487 0.496 20 5 JCBDRO C[NH+]1CCN(c2ccccc2NC(=O)C(=O)N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000915713925 1068037346 /nfs/dbraw/zinc/03/73/46/1068037346.db2.gz GSFQKCSMCRPKGA-QUCCMNQESA-N 1 0 457.487 0.496 20 5 JCBDRO C[NH+]1CCN(c2ccccc2NC(=O)C(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000915713926 1068037473 /nfs/dbraw/zinc/03/74/73/1068037473.db2.gz GSFQKCSMCRPKGA-UYAOXDASSA-N 1 0 457.487 0.496 20 5 JCBDRO CC[NH+]1CCN(c2ccc(NC(=O)C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915714235 1068038638 /nfs/dbraw/zinc/03/86/38/1068038638.db2.gz VKDRORHRYYPKOT-LEWJYISDSA-N 1 0 471.514 0.886 20 5 JCBDRO CC[NH+]1CCN(c2ccc(NC(=O)C(=O)N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915714236 1068038947 /nfs/dbraw/zinc/03/89/47/1068038947.db2.gz VKDRORHRYYPKOT-NHCUHLMSSA-N 1 0 471.514 0.886 20 5 JCBDRO CC[NH+]1CCN(c2ccc(NC(=O)C(=O)N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915714237 1068039004 /nfs/dbraw/zinc/03/90/04/1068039004.db2.gz VKDRORHRYYPKOT-RTWAWAEBSA-N 1 0 471.514 0.886 20 5 JCBDRO CC[NH+]1CCN(c2ccc(NC(=O)C(=O)N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915714238 1068039144 /nfs/dbraw/zinc/03/91/44/1068039144.db2.gz VKDRORHRYYPKOT-SFTDATJTSA-N 1 0 471.514 0.886 20 5 JCBDRO CC[NH+]1CCN(Cc2ccc(NC(=O)C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915715831 1068039490 /nfs/dbraw/zinc/03/94/90/1068039490.db2.gz ULQYCNIDCPEPKH-FCHUYYIVSA-N 1 0 485.541 0.882 20 5 JCBDRO CC[NH+]1CCN(Cc2ccc(NC(=O)C(=O)N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915715834 1068039301 /nfs/dbraw/zinc/03/93/01/1068039301.db2.gz ULQYCNIDCPEPKH-FGZHOGPDSA-N 1 0 485.541 0.882 20 5 JCBDRO CC[NH+]1CCN(Cc2ccc(NC(=O)C(=O)N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915715837 1068039522 /nfs/dbraw/zinc/03/95/22/1068039522.db2.gz ULQYCNIDCPEPKH-VXKWHMMOSA-N 1 0 485.541 0.882 20 5 JCBDRO CC[NH+]1CCN(Cc2ccc(NC(=O)C(=O)N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000915715839 1068039576 /nfs/dbraw/zinc/03/95/76/1068039576.db2.gz ULQYCNIDCPEPKH-YADHBBJMSA-N 1 0 485.541 0.882 20 5 JCBDRO C[N@@H+]1CCCN(c2ccc(NC(=O)C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918239072 1068372150 /nfs/dbraw/zinc/37/21/50/1068372150.db2.gz VXWIEOYRTMHISH-LEWJYISDSA-N 1 0 471.514 0.886 20 5 JCBDRO C[N@@H+]1CCCN(c2ccc(NC(=O)C(=O)N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918239074 1068372091 /nfs/dbraw/zinc/37/20/91/1068372091.db2.gz VXWIEOYRTMHISH-NHCUHLMSSA-N 1 0 471.514 0.886 20 5 JCBDRO C[N@@H+]1CCCN(c2ccc(NC(=O)C(=O)N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918239076 1068371861 /nfs/dbraw/zinc/37/18/61/1068371861.db2.gz VXWIEOYRTMHISH-RTWAWAEBSA-N 1 0 471.514 0.886 20 5 JCBDRO C[N@@H+]1CCCN(c2ccc(NC(=O)C(=O)N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000918239078 1068371757 /nfs/dbraw/zinc/37/17/57/1068371757.db2.gz VXWIEOYRTMHISH-SFTDATJTSA-N 1 0 471.514 0.886 20 5 JCBDRO C[NH+]1CCN(Cc2cccc(NC(=O)C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)CC1 ZINC000920184116 1068834362 /nfs/dbraw/zinc/83/43/62/1068834362.db2.gz ZGIKOYWDUUUKNP-LEWJYISDSA-N 1 0 471.514 0.491 20 5 JCBDRO C[NH+]1CCN(Cc2cccc(NC(=O)C(=O)N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)CC1 ZINC000920184117 1068834843 /nfs/dbraw/zinc/83/48/43/1068834843.db2.gz ZGIKOYWDUUUKNP-NHCUHLMSSA-N 1 0 471.514 0.491 20 5 JCBDRO C[NH+]1CCN(Cc2cccc(NC(=O)C(=O)N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2)CC1 ZINC000920184118 1068834486 /nfs/dbraw/zinc/83/44/86/1068834486.db2.gz ZGIKOYWDUUUKNP-RTWAWAEBSA-N 1 0 471.514 0.491 20 5 JCBDRO C[NH+]1CCN(Cc2cccc(NC(=O)C(=O)N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2)CC1 ZINC000920184119 1068834571 /nfs/dbraw/zinc/83/45/71/1068834571.db2.gz ZGIKOYWDUUUKNP-SFTDATJTSA-N 1 0 471.514 0.491 20 5 JCBDRO C[NH+]1CCN(c2ccccc2NC(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000920205167 1068835796 /nfs/dbraw/zinc/83/57/96/1068835796.db2.gz IFBKHOCZNAXVGO-UHFFFAOYSA-N 1 0 490.542 0.380 20 5 JCBDRO C[NH+]1CCC(NC(=S)NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1 ZINC000920306973 1068846761 /nfs/dbraw/zinc/84/67/61/1068846761.db2.gz GQTBHRJPWKZPIZ-UHFFFAOYSA-N 1 0 458.566 0.501 20 5 JCBDRO COc1ccc(S(=O)(=O)N2CCN(C(=S)NC3CC[NH+](C)CC3)CC2)cc1[N+](=O)[O-] ZINC000920307816 1068847327 /nfs/dbraw/zinc/84/73/27/1068847327.db2.gz OONHSPBOWHVEAP-UHFFFAOYSA-N 1 0 457.578 0.878 20 5 JCBDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)COC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)C1 ZINC000920704177 1068916090 /nfs/dbraw/zinc/91/60/90/1068916090.db2.gz KFXYDCDLZSVFQQ-INIZCTEOSA-N 1 0 457.505 0.628 20 5 JCBDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)COC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)C1 ZINC000920704178 1068915958 /nfs/dbraw/zinc/91/59/58/1068915958.db2.gz KFXYDCDLZSVFQQ-MRXNPFEDSA-N 1 0 457.505 0.628 20 5 JCBDRO O=C(COC(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CC[NH+](C2CC2)CC1 ZINC000920710208 1068913311 /nfs/dbraw/zinc/91/33/11/1068913311.db2.gz VEUBXGYHKQNTCA-UHFFFAOYSA-N 1 0 454.505 0.549 20 5 JCBDRO O=C(COC(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NC1CC[NH+](C2CC2)CC1 ZINC000920717843 1068918500 /nfs/dbraw/zinc/91/85/00/1068918500.db2.gz INQAZTFOJYKNKF-UHFFFAOYSA-N 1 0 454.505 0.549 20 5 JCBDRO O=C(COC(=O)CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CC[NH+](C2CC2)CC1 ZINC000922028182 1069498320 /nfs/dbraw/zinc/49/83/20/1069498320.db2.gz HNFLJXCRRKDZTP-UHFFFAOYSA-N 1 0 474.923 0.813 20 5 JCBDRO CC(C)[NH+]1CCN(CCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC001135346047 1070280167 /nfs/dbraw/zinc/28/01/67/1070280167.db2.gz MEVWXRMVNZQHKH-UHFFFAOYSA-N 1 0 453.565 0.844 20 5 JCBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2cnn(CC[NH+](C)C)c2)CC1 ZINC001136110137 1070302523 /nfs/dbraw/zinc/30/25/23/1070302523.db2.gz YXINOGQPBCKNGV-UHFFFAOYSA-N 1 0 450.521 0.808 20 5 JCBDRO CC[NH+]1CCN(CCC(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)CC1 ZINC001136221536 1070314235 /nfs/dbraw/zinc/31/42/35/1070314235.db2.gz KWCUZBDNQIDLPW-UHFFFAOYSA-N 1 0 453.565 0.675 20 5 JCBDRO COCC[N@@H+]1CCCN(C(=O)CNS(=O)(=O)c2ccc(NC(C)C)c([N+](=O)[O-])c2)CC1 ZINC001136431970 1070340084 /nfs/dbraw/zinc/34/00/84/1070340084.db2.gz YAROAMQTZCUICG-UHFFFAOYSA-N 1 0 457.553 0.874 20 5 JCBDRO CN(CC(=O)N(CC[NH+](C)C)CC(=O)OC(C)(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001136499692 1070344203 /nfs/dbraw/zinc/34/42/03/1070344203.db2.gz KRJGTEFTBUPWDB-UHFFFAOYSA-N 1 0 458.537 0.947 20 5 JCBDRO O=C(CN1c2ccc([N+](=O)[O-])cc2C(F)(F)C1=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC001136743585 1070365948 /nfs/dbraw/zinc/36/59/48/1070365948.db2.gz WAYQAJCYLGVSAO-AWEZNQCLSA-N 1 0 453.446 0.556 20 5 JCBDRO O=C(CN1c2ccc([N+](=O)[O-])cc2C(F)(F)C1=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC001136743586 1070365912 /nfs/dbraw/zinc/36/59/12/1070365912.db2.gz WAYQAJCYLGVSAO-CQSZACIVSA-N 1 0 453.446 0.556 20 5 JCBDRO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001137720859 1071282449 /nfs/dbraw/zinc/28/24/49/1071282449.db2.gz WHAOMZSOMOCWFF-KRWDZBQOSA-N 1 0 453.521 0.028 20 5 JCBDRO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001137720860 1071283327 /nfs/dbraw/zinc/28/33/27/1071283327.db2.gz WHAOMZSOMOCWFF-QGZVFWFLSA-N 1 0 453.521 0.028 20 5 JCBDRO C[NH+]1CCC(N(CCO)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC001143821568 1070401861 /nfs/dbraw/zinc/40/18/61/1070401861.db2.gz CNIVBRLQBZKOOU-INIZCTEOSA-N 1 0 454.549 0.911 20 5 JCBDRO C[NH+]1CCC(N(CCO)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 ZINC001143821569 1070401756 /nfs/dbraw/zinc/40/17/56/1070401756.db2.gz CNIVBRLQBZKOOU-MRXNPFEDSA-N 1 0 454.549 0.911 20 5 JCBDRO C[NH+]1CCN(C(C)(C)CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001144189700 1070417469 /nfs/dbraw/zinc/41/74/69/1070417469.db2.gz HOBANFYJYHEGTA-GOSISDBHSA-N 1 0 453.565 0.890 20 5 JCBDRO C[NH+]1CCN(C(C)(C)CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001144189701 1070418267 /nfs/dbraw/zinc/41/82/67/1070418267.db2.gz HOBANFYJYHEGTA-SFHVURJKSA-N 1 0 453.565 0.890 20 5 JCBDRO CC(C)Nc1ccc(S(=O)(=O)NCC(=O)NC[C@H](C)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC001144227072 1070419486 /nfs/dbraw/zinc/41/94/86/1070419486.db2.gz RMXCTHBBGOKAIK-HNNXBMFYSA-N 1 0 456.569 0.446 20 5 JCBDRO CC(C)Nc1ccc(S(=O)(=O)NCC(=O)NC[C@@H](C)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC001144227074 1070419352 /nfs/dbraw/zinc/41/93/52/1070419352.db2.gz RMXCTHBBGOKAIK-OAHLLOKOSA-N 1 0 456.569 0.446 20 5 JCBDRO COC(=O)C1CC[NH+](CCCNC(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001144268389 1070420433 /nfs/dbraw/zinc/42/04/33/1070420433.db2.gz SZIXLEQFUFBYPM-UHFFFAOYSA-N 1 0 456.521 0.607 20 5 JCBDRO O=C(N[C@@H]1CC[N@H+](CCN2CCOCC2)C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 ZINC001146196200 1070476428 /nfs/dbraw/zinc/47/64/28/1070476428.db2.gz INAMKKPRJCFLDW-CVEARBPZSA-N 1 0 451.549 0.784 20 5 JCBDRO O=C(N[C@H]1CC[N@H+](CCN2CCOCC2)C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 ZINC001146196201 1070476417 /nfs/dbraw/zinc/47/64/17/1070476417.db2.gz INAMKKPRJCFLDW-HOTGVXAUSA-N 1 0 451.549 0.784 20 5 JCBDRO O=C(N[C@@H]1CC[N@H+](CCN2CCOCC2)C1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 ZINC001146196202 1070476503 /nfs/dbraw/zinc/47/65/03/1070476503.db2.gz INAMKKPRJCFLDW-HZPDHXFCSA-N 1 0 451.549 0.784 20 5 JCBDRO O=C(N[C@H]1CC[N@H+](CCN2CCOCC2)C1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 ZINC001146196203 1070476407 /nfs/dbraw/zinc/47/64/07/1070476407.db2.gz INAMKKPRJCFLDW-JKSUJKDBSA-N 1 0 451.549 0.784 20 5 JCBDRO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC[C@H]2C[N@H+](C)CCN2C)c([N+](=O)[O-])c1 ZINC001146389660 1070506221 /nfs/dbraw/zinc/50/62/21/1070506221.db2.gz TWPYBRHKJLUPHN-HNNXBMFYSA-N 1 0 457.553 0.366 20 5 JCBDRO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC[C@@H]2C[N@H+](C)CCN2C)c([N+](=O)[O-])c1 ZINC001146389664 1070506266 /nfs/dbraw/zinc/50/62/66/1070506266.db2.gz TWPYBRHKJLUPHN-OAHLLOKOSA-N 1 0 457.553 0.366 20 5 JCBDRO COC(=O)c1nc(Cl)nc(N2CCc3onc(C(=O)NCC[NH+](C)C)c3C2)c1[N+](=O)[O-] ZINC001164750474 720949581 /nfs/dbraw/zinc/94/95/81/720949581.db2.gz KDLJHVDBNGMRHW-UHFFFAOYSA-N 1 0 453.843 0.667 20 5 JCBDRO Cn1cnc2c1[C@H](COCCN1CCOCC1)CN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001164833197 720483723 /nfs/dbraw/zinc/48/37/23/720483723.db2.gz NGDCFBYYQLJZSJ-INIZCTEOSA-N 1 0 458.523 0.258 20 5 JCBDRO Cn1cnc2c1[C@@H](COCCN1CCOCC1)CN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001164833198 720484091 /nfs/dbraw/zinc/48/40/91/720484091.db2.gz NGDCFBYYQLJZSJ-MRXNPFEDSA-N 1 0 458.523 0.258 20 5 JCBDRO COC(=O)c1nc(Cl)nc(N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)c1[N+](=O)[O-] ZINC001164868991 721265290 /nfs/dbraw/zinc/26/52/90/721265290.db2.gz INHKRESVTONWEJ-UHFFFAOYSA-N 1 0 470.914 0.832 20 5 JCBDRO O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCO[C@]2(C1)COCCN(Cc1cccnc1)C2 ZINC001164910863 721773440 /nfs/dbraw/zinc/77/34/40/721773440.db2.gz CTANKIJGYHBMCH-JOCHJYFZSA-N 1 0 470.534 0.297 20 5 JCBDRO O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCO[C@@]2(C1)COCCN(Cc1cccnc1)C2 ZINC001164910868 721773901 /nfs/dbraw/zinc/77/39/01/721773901.db2.gz CTANKIJGYHBMCH-QFIPXVFZSA-N 1 0 470.534 0.297 20 5 JCBDRO Cc1nc(CN2CCOC[C@@]3(CN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])CCO3)C2)cs1 ZINC001164925555 721824842 /nfs/dbraw/zinc/82/48/42/721824842.db2.gz SCAOKTOOVDVYHI-NRFANRHFSA-N 1 0 490.590 0.667 20 5 JCBDRO Cc1nc(CN2CCOC[C@]3(CN(c4ncnc(N5CC[NH2+]CC5)c4[N+](=O)[O-])CCO3)C2)cs1 ZINC001164925558 721824810 /nfs/dbraw/zinc/82/48/10/721824810.db2.gz SCAOKTOOVDVYHI-OAQYLSRUSA-N 1 0 490.590 0.667 20 5 JCBDRO Cc1nc(CN2CCOC[C@@]3(CN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)CCO3)C2)cs1 ZINC001164925667 721834618 /nfs/dbraw/zinc/83/46/18/721834618.db2.gz PCLTVJHDNOZUEB-FQEVSTJZSA-N 1 0 461.548 0.944 20 5 JCBDRO Cc1nc(CN2CCOC[C@]3(CN(c4ncc([N+](=O)[O-])c(C5C[NH2+]C5)n4)CCO3)C2)cs1 ZINC001164925668 721834787 /nfs/dbraw/zinc/83/47/87/721834787.db2.gz PCLTVJHDNOZUEB-HXUWFJFHSA-N 1 0 461.548 0.944 20 5 JCBDRO Cn1ccc(CN2CCOCC23CCN(c2ncnc(N4CC[NH2+]CC4)c2[N+](=O)[O-])CC3)n1 ZINC001164933816 721903287 /nfs/dbraw/zinc/90/32/87/721903287.db2.gz RLZZUYPQZMIFDY-UHFFFAOYSA-N 1 0 457.539 0.399 20 5 JCBDRO O=C1NCCN(Cc2ccccc2)C12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])CC2 ZINC001164944986 721970829 /nfs/dbraw/zinc/97/08/29/721970829.db2.gz LXZQAZNOQBLBAE-UHFFFAOYSA-N 1 0 466.546 0.765 20 5 JCBDRO CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2 ZINC001165004235 722261445 /nfs/dbraw/zinc/26/14/45/722261445.db2.gz OVNJCWYIQTWKQC-JOCHJYFZSA-N 1 0 470.509 0.861 20 5 JCBDRO CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(c1ncnc(N3CC[NH2+]CC3)c1[N+](=O)[O-])C2 ZINC001165004236 722261486 /nfs/dbraw/zinc/26/14/86/722261486.db2.gz OVNJCWYIQTWKQC-QFIPXVFZSA-N 1 0 470.509 0.861 20 5 JCBDRO O=C1[C@H]2[C@H](CCCN2c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])C(=O)N1Cc1ccccc1 ZINC001167048274 1067642564 /nfs/dbraw/zinc/64/25/64/1067642564.db2.gz SGQRHHAIVGVADI-DLBZAZTESA-N 1 0 451.487 0.948 20 5 JCBDRO O=C1[C@@H]2CCCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])[C@H]2C(=O)N1Cc1ccccc1 ZINC001167048275 1067642488 /nfs/dbraw/zinc/64/24/88/1067642488.db2.gz SGQRHHAIVGVADI-IAGOWNOFSA-N 1 0 451.487 0.948 20 5 JCBDRO 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N=C(CCSCc1csc(NC(N)=[NH2+])n1)N([C@H]1CC[C@@H](C[N+](=O)[O-])C1)S(N)(=O)=O ZINC001168978646 1069939247 /nfs/dbraw/zinc/93/92/47/1069939247.db2.gz TZKWIDXDBWHYCY-KOLCDFICSA-N 1 0 464.599 1.000 20 5 JCBDRO N=C(CCSCc1csc(NC(N)=[NH2+])n1)N([C@@H]1CC[C@@H](C[N+](=O)[O-])C1)S(N)(=O)=O ZINC001168978647 1069939140 /nfs/dbraw/zinc/93/91/40/1069939140.db2.gz TZKWIDXDBWHYCY-MWLCHTKSSA-N 1 0 464.599 1.000 20 5 JCBDRO N=C(CCSCc1csc(NC(N)=[NH2+])n1)N([C@H]1CC[C@H](C[N+](=O)[O-])C1)S(N)(=O)=O ZINC001168978648 1069938679 /nfs/dbraw/zinc/93/86/79/1069938679.db2.gz TZKWIDXDBWHYCY-ONGXEEELSA-N 1 0 464.599 1.000 20 5 JCBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n([C@H]1CC[C@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168980431 1069939327 /nfs/dbraw/zinc/93/93/27/1069939327.db2.gz DUHZNDOXJAHVMZ-IHRRRGAJSA-N 1 0 451.484 0.294 20 5 JCBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n([C@@H]1CC[C@@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168980585 1069939075 /nfs/dbraw/zinc/93/90/75/1069939075.db2.gz DUHZNDOXJAHVMZ-MCIONIFRSA-N 1 0 451.484 0.294 20 5 JCBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n([C@@H]1CC[C@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168980586 1069939936 /nfs/dbraw/zinc/93/99/36/1069939936.db2.gz DUHZNDOXJAHVMZ-MJBXVCDLSA-N 1 0 451.484 0.294 20 5 JCBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n([C@H]1CC[C@@H](C[N+](=O)[O-])C1)c(N)nc2=O ZINC001168980587 1069940126 /nfs/dbraw/zinc/94/01/26/1069940126.db2.gz DUHZNDOXJAHVMZ-RDBSUJKOSA-N 1 0 451.484 0.294 20 5 JCBDRO CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H]([NH2+][C@@H]2CC[C@@H](C[N+](=O)[O-])C2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC001168980639 1069940064 /nfs/dbraw/zinc/94/00/64/1069940064.db2.gz FEZZBFHIYLSAER-BQTQRSMXSA-N 1 0 474.463 0.105 20 5 JCBDRO CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H]([NH2+][C@H]2CC[C@H](C[N+](=O)[O-])C2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC001168980658 1069940106 /nfs/dbraw/zinc/94/01/06/1069940106.db2.gz FEZZBFHIYLSAER-GNKITCRMSA-N 1 0 474.463 0.105 20 5 JCBDRO CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H]([NH2+][C@@H]2CC[C@H](C[N+](=O)[O-])C2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC001168980660 1069940143 /nfs/dbraw/zinc/94/01/43/1069940143.db2.gz FEZZBFHIYLSAER-PIQGRLPUSA-N 1 0 474.463 0.105 20 5 JCBDRO CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H]([NH2+][C@H]2CC[C@@H](C[N+](=O)[O-])C2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC001168980661 1069939963 /nfs/dbraw/zinc/93/99/63/1069939963.db2.gz FEZZBFHIYLSAER-UVIHBWEYSA-N 1 0 474.463 0.105 20 5 JCBDRO Cc1nc(CC[NH3+])nn1-c1cc2c(=O)oc(=O)c3c(Br)cc4c(=O)oc(=O)c1c4c23 ZINC001168987661 1069940908 /nfs/dbraw/zinc/94/09/08/1069940908.db2.gz VSFLUUKHBDXHGJ-UHFFFAOYSA-N 1 0 471.223 0.801 20 5 JCBDRO Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[NH2+][C@@H]2CC[C@H](C[N+](=O)[O-])C2)cc1 ZINC001168987782 1069940645 /nfs/dbraw/zinc/94/06/45/1069940645.db2.gz KGTZGLSHGDQTBS-MEEZROHZSA-N 1 0 488.497 0.776 20 5 JCBDRO Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[NH2+][C@H]2CC[C@@H](C[N+](=O)[O-])C2)cc1 ZINC001168987793 1069940706 /nfs/dbraw/zinc/94/07/06/1069940706.db2.gz KGTZGLSHGDQTBS-MOWBJLPSSA-N 1 0 488.497 0.776 20 5 JCBDRO Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[NH2+][C@H]2CC[C@H](C[N+](=O)[O-])C2)cc1 ZINC001168987794 1069940990 /nfs/dbraw/zinc/94/09/90/1069940990.db2.gz KGTZGLSHGDQTBS-UBPUBLDASA-N 1 0 488.497 0.776 20 5 JCBDRO Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[NH2+][C@@H]2CC[C@@H](C[N+](=O)[O-])C2)cc1 ZINC001168987795 1069940748 /nfs/dbraw/zinc/94/07/48/1069940748.db2.gz KGTZGLSHGDQTBS-XBBICBGYSA-N 1 0 488.497 0.776 20 5 JCBDRO NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[NH2+][C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168997289 1069940221 /nfs/dbraw/zinc/94/02/21/1069940221.db2.gz CGICPWMEQYAQBX-CPVUPJMFSA-N 1 0 498.650 0.888 20 5 JCBDRO NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[NH2+][C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168997299 1069940198 /nfs/dbraw/zinc/94/01/98/1069940198.db2.gz CGICPWMEQYAQBX-PRNMCOSDSA-N 1 0 498.650 0.888 20 5 JCBDRO NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[NH2+][C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001168997302 1069940159 /nfs/dbraw/zinc/94/01/59/1069940159.db2.gz CGICPWMEQYAQBX-UXDJLLJZSA-N 1 0 498.650 0.888 20 5 JCBDRO NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[NH2+][C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001168997307 1069939865 /nfs/dbraw/zinc/93/98/65/1069939865.db2.gz CGICPWMEQYAQBX-VBXOEGAOSA-N 1 0 498.650 0.888 20 5 JCBDRO COCCOCCOCCOCCOCCOCCOCC[NH2+][C@@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001169004060 1069940806 /nfs/dbraw/zinc/94/08/06/1069940806.db2.gz PMEACMKMRAFKJG-LEWJYISDSA-N 1 0 466.572 0.767 20 5 JCBDRO COCCOCCOCCOCCOCCOCCOCC[NH2+][C@@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001169004066 1069940755 /nfs/dbraw/zinc/94/07/55/1069940755.db2.gz PMEACMKMRAFKJG-NHCUHLMSSA-N 1 0 466.572 0.767 20 5 JCBDRO COCCOCCOCCOCCOCCOCCOCC[NH2+][C@H]1CC[C@@H](C[N+](=O)[O-])C1 ZINC001169004067 1069941001 /nfs/dbraw/zinc/94/10/01/1069941001.db2.gz PMEACMKMRAFKJG-RTWAWAEBSA-N 1 0 466.572 0.767 20 5 JCBDRO COCCOCCOCCOCCOCCOCCOCC[NH2+][C@H]1CC[C@H](C[N+](=O)[O-])C1 ZINC001169004069 1069940821 /nfs/dbraw/zinc/94/08/21/1069940821.db2.gz PMEACMKMRAFKJG-SFTDATJTSA-N 1 0 466.572 0.767 20 5 JCBDRO CS(=O)(=O)N1CC[C@@]2(C(=O)N3CCOCC3)CC[N@@H+]([C@H]3CC[C@H](C[N+](=O)[O-])C3)CC[C@@H]12 ZINC001169019839 1069944020 /nfs/dbraw/zinc/94/40/20/1069944020.db2.gz JXCIQONCSJVFJR-GNBUJSLZSA-N 1 0 458.581 0.407 20 5 JCBDRO CS(=O)(=O)N1CC[C@@]2(C(=O)N3CCOCC3)CC[N@@H+]([C@@H]3CC[C@@H](C[N+](=O)[O-])C3)CC[C@@H]12 ZINC001169019841 1069944201 /nfs/dbraw/zinc/94/42/01/1069944201.db2.gz JXCIQONCSJVFJR-MLYOOKFZSA-N 1 0 458.581 0.407 20 5 JCBDRO CS(=O)(=O)N1CC[C@@]2(C(=O)N3CCOCC3)CC[N@@H+]([C@H]3CC[C@@H](C[N+](=O)[O-])C3)CC[C@@H]12 ZINC001169019842 1069944296 /nfs/dbraw/zinc/94/42/96/1069944296.db2.gz JXCIQONCSJVFJR-RMJJICAUSA-N 1 0 458.581 0.407 20 5 JCBDRO CS(=O)(=O)N1CC[C@@]2(C(=O)N3CCOCC3)CC[N@@H+]([C@@H]3CC[C@H](C[N+](=O)[O-])C3)CC[C@@H]12 ZINC001169019843 1069944141 /nfs/dbraw/zinc/94/41/41/1069944141.db2.gz JXCIQONCSJVFJR-XFKSJGNHSA-N 1 0 458.581 0.407 20 5 JCBDRO CCOC(=O)[C@H](Nc1ncnc(C2C[NH2+]C2)c1[N+](=O)[O-])[C@@H](O)c1ccc(S(C)(=O)=O)cc1 ZINC001169041771 1069943140 /nfs/dbraw/zinc/94/31/40/1069943140.db2.gz VVDOAHHUFMLJNK-WBVHZDCISA-N 1 0 465.488 0.552 20 5 JCBDRO Cn1cc(C(C)(C)[NH2+]CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cn1 ZINC001169044267 1069943094 /nfs/dbraw/zinc/94/30/94/1069943094.db2.gz JUWGDWGVGIWBQG-UHFFFAOYSA-N 1 0 450.521 0.686 20 5 JCBDRO COC[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccco1 ZINC001169101652 1069944959 /nfs/dbraw/zinc/94/49/59/1069944959.db2.gz GQXQTSMJCXRZEK-KRWDZBQOSA-N 1 0 452.489 0.998 20 5 JCBDRO COC[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccco1 ZINC001169101654 1069944989 /nfs/dbraw/zinc/94/49/89/1069944989.db2.gz GQXQTSMJCXRZEK-QGZVFWFLSA-N 1 0 452.489 0.998 20 5 JCBDRO O=C(C[N@@H+]1CCOCC2(CCC2)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001169153149 1069946837 /nfs/dbraw/zinc/94/68/37/1069946837.db2.gz PFEHIWKEEHXSRF-UHFFFAOYSA-N 1 0 452.533 0.930 20 5 JCBDRO Cc1c[n+]([O-])c(N(C(=N)CCSCc2csc(NC(N)=[NH2+])n2)S(N)(=O)=O)cc1[N+](=O)[O-] ZINC001169180404 1069964753 /nfs/dbraw/zinc/96/47/53/1069964753.db2.gz JEGBMHDYMXKPTR-UHFFFAOYSA-N 1 0 489.565 0.609 20 5 JCBDRO N=C(CCSCc1csc(NC(N)=[NH2+])n1)N(c1c(F)c([N+](=O)[O-])cc[n+]1[O-])S(N)(=O)=O ZINC001169180409 1069964672 /nfs/dbraw/zinc/96/46/72/1069964672.db2.gz JLFSJSIWNLLCIN-UHFFFAOYSA-N 1 0 493.528 0.440 20 5 JCBDRO Cn1cc(N(C(=N)CCSCc2csc(NC(N)=[NH2+])n2)S(N)(=O)=O)cc([N+](=O)[O-])c1=O ZINC001169180572 1069964542 /nfs/dbraw/zinc/96/45/42/1069964542.db2.gz MJXLYPOKCHQIAY-UHFFFAOYSA-N 1 0 489.565 0.366 20 5 JCBDRO N=C(CCSCc1csc(NC(N)=[NH2+])n1)N(c1ncc([N+](=O)[O-])cn1)S(N)(=O)=O ZINC001169180664 1069965436 /nfs/dbraw/zinc/96/54/36/1069965436.db2.gz QALZVAADMAOXKQ-UHFFFAOYSA-N 1 0 460.527 0.457 20 5 JCBDRO N=C(CCSCc1csc(NC(N)=[NH2+])n1)N(c1nccnc1[N+](=O)[O-])S(N)(=O)=O ZINC001169181056 1069965216 /nfs/dbraw/zinc/96/52/16/1069965216.db2.gz XIEWWTUUECSIHW-UHFFFAOYSA-N 1 0 460.527 0.457 20 5 JCBDRO N=C(CCSCc1csc(NC(N)=[NH2+])n1)N(c1cnc([N+](=O)[O-])cn1)S(N)(=O)=O ZINC001169181807 1069967235 /nfs/dbraw/zinc/96/72/35/1069967235.db2.gz HKZJGGJTRRNRAE-UHFFFAOYSA-N 1 0 460.527 0.457 20 5 JCBDRO N=C(CCSCc1csc(NC(N)=[NH2+])n1)N(c1c[n+]([O-])ccc1[N+](=O)[O-])S(N)(=O)=O ZINC001169182489 1069968054 /nfs/dbraw/zinc/96/80/54/1069968054.db2.gz XOWLUNPRIJSNQR-UHFFFAOYSA-N 1 0 475.538 0.301 20 5 JCBDRO CN(CCC[NH+]1CCCC1)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001169760748 1070001599 /nfs/dbraw/zinc/00/15/99/1070001599.db2.gz ABXGFZSHTTYIHI-UHFFFAOYSA-N 1 0 453.565 0.845 20 5 JCBDRO CCOc1cc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)ccc1[N+](=O)[O-] ZINC001169979537 1070012767 /nfs/dbraw/zinc/01/27/67/1070012767.db2.gz AIIZTKOQSYXFJR-INIZCTEOSA-N 1 0 489.489 0.972 20 5 JCBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ccc(N(C)C)cc1[N+](=O)[O-])c(N)nc2=O ZINC001169979981 1070010796 /nfs/dbraw/zinc/01/07/96/1070010796.db2.gz JMSAOZHKRGDXFO-INIZCTEOSA-N 1 0 488.505 0.639 20 5 JCBDRO COc1cc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)cc([N+](=O)[O-])c1C ZINC001169980269 1070011804 /nfs/dbraw/zinc/01/18/04/1070011804.db2.gz MWZDDZQZEDVKPK-INIZCTEOSA-N 1 0 489.489 0.890 20 5 JCBDRO CCOc1cc([N+](=O)[O-])ccc1-n1c2c(ncn2COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N ZINC001169981350 1070015584 /nfs/dbraw/zinc/01/55/84/1070015584.db2.gz GARDEQZBXZSESZ-INIZCTEOSA-N 1 0 489.489 0.972 20 5 JCBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1c(Cl)cncc1[N+](=O)[O-])c(N)nc2=O ZINC001169981358 1070015216 /nfs/dbraw/zinc/01/52/16/1070015216.db2.gz GKXJHZVMRWRDGG-LBPRGKRZSA-N 1 0 480.869 0.622 20 5 JCBDRO Cc1cccc([N+](=O)[O-])c1-n1c2c(ncn2COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N ZINC001169982230 1070017175 /nfs/dbraw/zinc/01/71/75/1070017175.db2.gz LCXUVVZYDWSCTC-AWEZNQCLSA-N 1 0 459.463 0.882 20 5 JCBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1c(Cl)nccc1[N+](=O)[O-])c(N)nc2=O ZINC001169982956 1070019746 /nfs/dbraw/zinc/01/97/46/1070019746.db2.gz RNEOHSQVXHNISE-NSHDSACASA-N 1 0 480.869 0.622 20 5 JCBDRO Cc1cccc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)c1[N+](=O)[O-] ZINC001169982959 1070019616 /nfs/dbraw/zinc/01/96/16/1070019616.db2.gz RPQOXGPNELMQJD-AWEZNQCLSA-N 1 0 459.463 0.882 20 5 JCBDRO Cc1cnc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)cc1[N+](=O)[O-] ZINC001169983284 1070019988 /nfs/dbraw/zinc/01/99/88/1070019988.db2.gz URCRAPFLPOCFNT-AWEZNQCLSA-N 1 0 460.451 0.277 20 5 JCBDRO COc1cccc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)c1[N+](=O)[O-] ZINC001169983307 1070020577 /nfs/dbraw/zinc/02/05/77/1070020577.db2.gz VQAJZKYESJBXDB-AWEZNQCLSA-N 1 0 475.462 0.582 20 5 JCBDRO Cc1ccc([N+](=O)[O-])c(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)n1 ZINC001169983311 1070020548 /nfs/dbraw/zinc/02/05/48/1070020548.db2.gz VVSKBNDUJJNUAZ-ZDUSSCGKSA-N 1 0 460.451 0.277 20 5 JCBDRO COc1cc(C)c([N+](=O)[O-])cc1-n1c2c(ncn2COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N ZINC001169983312 1070020677 /nfs/dbraw/zinc/02/06/77/1070020677.db2.gz VZHPIHMFAZNCCB-INIZCTEOSA-N 1 0 489.489 0.890 20 5 JCBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1nc(Cl)ccc1[N+](=O)[O-])c(N)nc2=O ZINC001169983331 1070020380 /nfs/dbraw/zinc/02/03/80/1070020380.db2.gz XHFPHGUWVTVMBC-LBPRGKRZSA-N 1 0 480.869 0.622 20 5 JCBDRO Cc1cc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)ncc1[N+](=O)[O-] ZINC001169983332 1070020607 /nfs/dbraw/zinc/02/06/07/1070020607.db2.gz XHKYEILGMLVLSA-AWEZNQCLSA-N 1 0 460.451 0.277 20 5 JCBDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cnc(Cl)cc1[N+](=O)[O-])c(N)nc2=O ZINC001169983375 1070021900 /nfs/dbraw/zinc/02/19/00/1070021900.db2.gz ZODSUACLEGMZFQ-ZDUSSCGKSA-N 1 0 480.869 0.622 20 5 JCBDRO O=c1oc(=O)c2c(NC[C@@H]3COCC[NH2+]3)cc3c(=O)oc(=O)c4c(Br)cc1c2c34 ZINC001170042566 1070037553 /nfs/dbraw/zinc/03/75/53/1070037553.db2.gz BSBUFYQLCIWTDX-SSDOTTSWSA-N 1 0 461.224 0.811 20 5 JCBDRO O=c1oc(=O)c2c(NC[C@H]3COCC[NH2+]3)cc3c(=O)oc(=O)c4c(Br)cc1c2c34 ZINC001170042568 1070037996 /nfs/dbraw/zinc/03/79/96/1070037996.db2.gz BSBUFYQLCIWTDX-ZETCQYMHSA-N 1 0 461.224 0.811 20 5 JCBDRO [NH3+]CCN(c1ncnc(N2CCOCC2)c1[N+](=O)[O-])S(=O)(=O)c1cccc2cnccc21 ZINC001170065355 1070046846 /nfs/dbraw/zinc/04/68/46/1070046846.db2.gz CSQYBERDZKONSU-UHFFFAOYSA-N 1 0 459.488 0.924 20 5 JCBDRO COc1ccc(C[C@H](C)n2c3c(ncn3[C@H]3C[C@H]([NH3+])[C@@H](CO)O3)c(=O)nc2N)c([N+](=O)[O-])c1 ZINC001170322376 1070081557 /nfs/dbraw/zinc/08/15/57/1070081557.db2.gz FKOYOCISTCKMME-SQWYCQTGSA-N 1 0 459.463 0.503 20 5 JCBDRO COc1ccc(C[C@@H](C)n2c3c(ncn3[C@H]3C[C@H]([NH3+])[C@@H](CO)O3)c(=O)nc2N)c([N+](=O)[O-])c1 ZINC001170322377 1070081857 /nfs/dbraw/zinc/08/18/57/1070081857.db2.gz FKOYOCISTCKMME-UCDYDWOKSA-N 1 0 459.463 0.503 20 5 JCBDRO COc1ccc(C[C@H](C)[NH2+][C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(N)=O)[C@@H](C)O)c([N+](=O)[O-])c1 ZINC001170326626 1070081759 /nfs/dbraw/zinc/08/17/59/1070081759.db2.gz AURXVCDHLKOQAB-AAJFEFCHSA-N 1 0 474.514 0.792 20 5 JCBDRO COc1ccc(C[C@@H](C)[NH2+][C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(N)=O)[C@@H](C)O)c([N+](=O)[O-])c1 ZINC001170326627 1070081928 /nfs/dbraw/zinc/08/19/28/1070081928.db2.gz AURXVCDHLKOQAB-QTLPIUPCSA-N 1 0 474.514 0.792 20 5 JCBDRO COc1ccc(C[C@H](C)[NH2+][C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(N)=O)c([N+](=O)[O-])c1 ZINC001170328330 1070081893 /nfs/dbraw/zinc/08/18/93/1070081893.db2.gz JWILEZIGBHBQCS-AGRHKRQWSA-N 1 0 460.487 0.403 20 5 JCBDRO COc1ccc(C[C@@H](C)[NH2+][C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(N)=O)c([N+](=O)[O-])c1 ZINC001170328331 1070081788 /nfs/dbraw/zinc/08/17/88/1070081788.db2.gz JWILEZIGBHBQCS-VMDGZTHMSA-N 1 0 460.487 0.403 20 5 JCBDRO CN(CC[NH3+])CCNc1cc2c(=O)oc(=O)c3c(Br)cc4c(=O)oc(=O)c1c4c23 ZINC001170502854 1070148942 /nfs/dbraw/zinc/14/89/42/1070148942.db2.gz QXXZRWBYJKIBLL-UHFFFAOYSA-N 1 0 462.256 0.714 20 5 JCBDRO [NH3+]CCOCCOCCNc1cc2c(=O)oc(=O)c3c(Br)cc4c(=O)oc(=O)c1c4c23 ZINC001170510958 1070155107 /nfs/dbraw/zinc/15/51/07/1070155107.db2.gz INTZFOZHUZDSPF-UHFFFAOYSA-N 1 0 493.266 0.815 20 5 JCBDRO O=c1oc(=O)c2c(N[C@H]3C[NH2+]C[C@@H]3CO)cc3c(=O)oc(=O)c4c(Br)cc1c2c34 ZINC001170782276 1070276345 /nfs/dbraw/zinc/27/63/45/1070276345.db2.gz UQXPNHWCCMQUHS-KBUNVGBDSA-N 1 0 461.224 0.403 20 5 JCBDRO O=c1oc(=O)c2c(N[C@H]3C[NH2+]C[C@H]3CO)cc3c(=O)oc(=O)c4c(Br)cc1c2c34 ZINC001170782277 1070276617 /nfs/dbraw/zinc/27/66/17/1070276617.db2.gz UQXPNHWCCMQUHS-KGFZYKRKSA-N 1 0 461.224 0.403 20 5 JCBDRO O=c1oc(=O)c2c(N[C@@H]3C[NH2+]C[C@@H]3CO)cc3c(=O)oc(=O)c4c(Br)cc1c2c34 ZINC001170782278 1070276367 /nfs/dbraw/zinc/27/63/67/1070276367.db2.gz UQXPNHWCCMQUHS-KSBSHMNSSA-N 1 0 461.224 0.403 20 5 JCBDRO O=c1oc(=O)c2c(N[C@@H]3C[NH2+]C[C@H]3CO)cc3c(=O)oc(=O)c4c(Br)cc1c2c34 ZINC001170782279 1070276543 /nfs/dbraw/zinc/27/65/43/1070276543.db2.gz UQXPNHWCCMQUHS-UPONEAKYSA-N 1 0 461.224 0.403 20 5 JCBDRO CCOC(=O)CN(CC[NH3+])c1cc2c(=O)oc(=O)c3c(Br)cc4c(=O)oc(=O)c1c4c23 ZINC001170995776 1070352985 /nfs/dbraw/zinc/35/29/85/1070352985.db2.gz VNEHRBLKFPINAQ-UHFFFAOYSA-N 1 0 491.250 0.739 20 5 JCBDRO CCCSc1nc(Cl)c([N+](=O)[O-])c(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N)c(=O)n2)n1 ZINC001171260963 1070467489 /nfs/dbraw/zinc/46/74/89/1070467489.db2.gz HTMFJRUASDYMCT-NKNIEXMISA-N 1 0 473.899 0.253 20 5 JCBDRO O=C(CN1CCOC[C@H]1C1CCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001171471552 1068228679 /nfs/dbraw/zinc/22/86/79/1068228679.db2.gz RZSFEQIDXRAYEI-IBGZPJMESA-N 1 0 452.533 0.929 20 5 JCBDRO O=C(CN1CCOC[C@@H]1C1CCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001171471553 1068228745 /nfs/dbraw/zinc/22/87/45/1068228745.db2.gz RZSFEQIDXRAYEI-LJQANCHMSA-N 1 0 452.533 0.929 20 5 JCBDRO Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[NH2+][C@H]1CCc2ccc([N+](=O)[O-])cc2CC1 ZINC001172902009 1068257631 /nfs/dbraw/zinc/25/76/31/1068257631.db2.gz SQOPSSGVVLFKFW-MLBLMLBUSA-N 1 0 455.475 0.473 20 5 JCBDRO Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[NH2+][C@@H]1CCc2ccc([N+](=O)[O-])cc2CC1 ZINC001172902010 1068257251 /nfs/dbraw/zinc/25/72/51/1068257251.db2.gz SQOPSSGVVLFKFW-XQSVYHAFSA-N 1 0 455.475 0.473 20 5 JCBDRO Nc1nc(=O)c2ncn([C@H]3C[C@H]([NH3+])[C@@H](CO)O3)c2n1[C@H]1CCc2ccc([N+](=O)[O-])cc2CC1 ZINC001172903828 1068257412 /nfs/dbraw/zinc/25/74/12/1068257412.db2.gz JPTFSTQZFORZKI-QMCVQRASSA-N 1 0 455.475 0.811 20 5 JCBDRO Nc1nc(=O)c2ncn([C@H]3C[C@H]([NH3+])[C@@H](CO)O3)c2n1[C@@H]1CCc2ccc([N+](=O)[O-])cc2CC1 ZINC001172903829 1068258231 /nfs/dbraw/zinc/25/82/31/1068258231.db2.gz JPTFSTQZFORZKI-XLNGHYISSA-N 1 0 455.475 0.811 20 5 JCBDRO Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([NH2+][C@H]2CCc3ccc([N+](=O)[O-])cc3CC2)[C@H]1O ZINC001172906835 1068258172 /nfs/dbraw/zinc/25/81/72/1068258172.db2.gz PEBFDCVFIHOHTB-MLBLMLBUSA-N 1 0 455.475 0.473 20 5 JCBDRO Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([NH2+][C@@H]2CCc3ccc([N+](=O)[O-])cc3CC2)[C@H]1O ZINC001172906837 1068258402 /nfs/dbraw/zinc/25/84/02/1068258402.db2.gz PEBFDCVFIHOHTB-XQSVYHAFSA-N 1 0 455.475 0.473 20 5 JCBDRO C[C@H]([NH2+][C@@H]1CCc2ccc([N+](=O)[O-])cc2CC1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC001172907521 1068258216 /nfs/dbraw/zinc/25/82/16/1068258216.db2.gz GVHWZWMSZFICHV-LYLBAIIYSA-N 1 0 497.552 0.855 20 5 JCBDRO C[C@H]([NH2+][C@H]1CCc2ccc([N+](=O)[O-])cc2CC1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC001172907522 1068258343 /nfs/dbraw/zinc/25/83/43/1068258343.db2.gz GVHWZWMSZFICHV-OHEPNIRZSA-N 1 0 497.552 0.855 20 5 JCBDRO NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@@H]1CCc2ccc([N+](=O)[O-])cc2CC1 ZINC001172909124 1068259156 /nfs/dbraw/zinc/25/91/56/1068259156.db2.gz PDLFLZPXPZUNDE-QMMLZNLJSA-N 1 0 456.499 0.711 20 5 JCBDRO NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@H]1CCc2ccc([N+](=O)[O-])cc2CC1 ZINC001172909128 1068259050 /nfs/dbraw/zinc/25/90/50/1068259050.db2.gz PDLFLZPXPZUNDE-YYWHXJBOSA-N 1 0 456.499 0.711 20 5 JCBDRO CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([NH2+][C@@H]2CCc3ccc([N+](=O)[O-])cc3CC2)[C@H]1O ZINC001172912695 1068259813 /nfs/dbraw/zinc/25/98/13/1068259813.db2.gz ONMWTRWWETVGHY-IAFYPDMOSA-N 1 0 483.529 0.957 20 5 JCBDRO CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([NH2+][C@H]2CCc3ccc([N+](=O)[O-])cc3CC2)[C@H]1O ZINC001172912698 1068259729 /nfs/dbraw/zinc/25/97/29/1068259729.db2.gz ONMWTRWWETVGHY-VWNCEIJUSA-N 1 0 483.529 0.957 20 5 JCBDRO CCOC(=O)CNC(=O)CNC(=O)C[NH2+]C1CCN(c2c(F)cc([N+](=O)[O-])cc2F)CC1 ZINC001173008653 1068261882 /nfs/dbraw/zinc/26/18/82/1068261882.db2.gz DKCQULLBWOJDFB-UHFFFAOYSA-N 1 0 457.434 0.227 20 5 JCBDRO O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[NH2+]C2CCN(c3c(F)cc([N+](=O)[O-])cc3F)CC2)c(=O)[nH]1 ZINC001173008813 1068261775 /nfs/dbraw/zinc/26/17/75/1068261775.db2.gz GVVWBIKSJNQAJU-YCEFEEMOSA-N 1 0 483.428 0.013 20 5 JCBDRO Cc1cn(CC(=O)NCC[NH2+]C2CCN(c3c(F)cc([N+](=O)[O-])cc3F)CC2)c(=O)[nH]c1=O ZINC001173009092 1068261989 /nfs/dbraw/zinc/26/19/89/1068261989.db2.gz MAFRXBSKYIDBCF-UHFFFAOYSA-N 1 0 466.445 0.819 20 5 JCBDRO NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)C[NH2+]C1CCN(c2c(F)cc([N+](=O)[O-])cc2F)CC1 ZINC001173014176 1068261630 /nfs/dbraw/zinc/26/16/30/1068261630.db2.gz MMRSFTSDNZUHTQ-INIZCTEOSA-N 1 0 468.461 0.024 20 5 JCBDRO COc1ccc([N+](=O)[O-])c(C[C@@H](C)[NH2+][C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1F ZINC001173183741 1068265909 /nfs/dbraw/zinc/26/59/09/1068265909.db2.gz JCPOAROBSXXNDW-COXVUDFISA-N 1 0 462.478 0.837 20 5 JCBDRO COc1ccc([N+](=O)[O-])c(C[C@H](C)[NH2+][C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1F ZINC001173183746 1068265859 /nfs/dbraw/zinc/26/58/59/1068265859.db2.gz JCPOAROBSXXNDW-JQFCIGGWSA-N 1 0 462.478 0.837 20 5 JCBDRO COc1ccc([N+](=O)[O-])c(C[C@@H](C)[NH2+][C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(N)=O)c1F ZINC001173185602 1068265824 /nfs/dbraw/zinc/26/58/24/1068265824.db2.gz PMQQRSVQYHFHPU-DQYPLSBCSA-N 1 0 478.477 0.542 20 5 JCBDRO COc1ccc([N+](=O)[O-])c(C[C@H](C)[NH2+][C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(N)=O)c1F ZINC001173185828 1068265525 /nfs/dbraw/zinc/26/55/25/1068265525.db2.gz PMQQRSVQYHFHPU-ZLIFDBKOSA-N 1 0 478.477 0.542 20 5 JCBDRO COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH2+][C@@H](C)Cc1c(F)c(OC)ccc1[N+](=O)[O-] ZINC001173186801 1068265895 /nfs/dbraw/zinc/26/58/95/1068265895.db2.gz UUCIPOUMLZWVPM-CYDGBPFRSA-N 1 0 456.471 0.834 20 5 JCBDRO COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH2+][C@H](C)Cc1c(F)c(OC)ccc1[N+](=O)[O-] ZINC001173186803 1068265738 /nfs/dbraw/zinc/26/57/38/1068265738.db2.gz UUCIPOUMLZWVPM-VOAKCMCISA-N 1 0 456.471 0.834 20 5 JCBDRO COc1ccc([N+](=O)[O-])c(C[C@H](C)[NH2+][C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(N)=O)[C@@H](C)O)c1F ZINC001173187147 1068266503 /nfs/dbraw/zinc/26/65/03/1068266503.db2.gz XXXRUCVJSRXDGV-CXCSCZSYSA-N 1 0 492.504 0.931 20 5 JCBDRO COc1ccc([N+](=O)[O-])c(C[C@@H](C)[NH2+][C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(N)=O)[C@@H](C)O)c1F ZINC001173187265 1068266581 /nfs/dbraw/zinc/26/65/81/1068266581.db2.gz XXXRUCVJSRXDGV-SMPSEYGHSA-N 1 0 492.504 0.931 20 5 JCBDRO C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH2+][C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1CO ZINC001173220139 1068266527 /nfs/dbraw/zinc/26/65/27/1068266527.db2.gz UPPSLQQBNINHEL-OSGHAGJZSA-N 1 0 457.491 0.641 20 5 JCBDRO C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH2+][C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1CO ZINC001173220140 1068266622 /nfs/dbraw/zinc/26/66/22/1068266622.db2.gz UPPSLQQBNINHEL-UWTHKBNHSA-N 1 0 457.491 0.641 20 5 JCBDRO C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH2+][C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC001173224923 1068266609 /nfs/dbraw/zinc/26/66/09/1068266609.db2.gz IJCIOMSERUOZGX-AVYPCKFXSA-N 1 0 471.514 0.539 20 5 JCBDRO C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH2+][C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC001173224924 1068266558 /nfs/dbraw/zinc/26/65/58/1068266558.db2.gz IJCIOMSERUOZGX-SIFCLUCFSA-N 1 0 471.514 0.539 20 5 JCBDRO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC([NH2+]CCOCCOCCOCCO)CC1 ZINC001173691103 1068286648 /nfs/dbraw/zinc/28/66/48/1068286648.db2.gz IPXJPUNNIKGVKO-UHFFFAOYSA-N 1 0 461.537 0.380 20 5 JCBDRO COC(=O)[C@@H](N)CCCNC(=[NH2+])NC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173691686 1068286894 /nfs/dbraw/zinc/28/68/94/1068286894.db2.gz ODRULGMIKUNJSE-AWEZNQCLSA-N 1 0 456.525 0.142 20 5 JCBDRO CC(=O)N[C@@H](CCCC[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C(N)=O ZINC001173693876 1068287551 /nfs/dbraw/zinc/28/75/51/1068287551.db2.gz CJMLFDZJLCPSDV-INIZCTEOSA-N 1 0 455.537 0.498 20 5 JCBDRO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC([NH2+][C@@H](Cc2ccc(O)cc2)C(O)O)CC1 ZINC001173693885 1068287693 /nfs/dbraw/zinc/28/76/93/1068287693.db2.gz CRFGFUYQMOJXME-KRWDZBQOSA-N 1 0 451.501 0.965 20 5 JCBDRO COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173694084 1068287512 /nfs/dbraw/zinc/28/75/12/1068287512.db2.gz LAPQTWVVEVIUCW-YOEHRIQHSA-N 1 0 468.532 0.890 20 5 JCBDRO CC(C)(C)OC(=O)C[C@H]([NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C(N)=O ZINC001173694144 1068287800 /nfs/dbraw/zinc/28/78/00/1068287800.db2.gz ANIMPZKLKRWGGO-AWEZNQCLSA-N 1 0 456.521 0.923 20 5 JCBDRO [NH3+]CCC(=O)NCCc1cncn1C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173694506 1068287770 /nfs/dbraw/zinc/28/77/70/1068287770.db2.gz RVICWUVEMKILRZ-UHFFFAOYSA-N 1 0 450.521 0.825 20 5 JCBDRO NC(=O)CNC(=O)[C@H](Cc1ccccc1)[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173695052 1068287700 /nfs/dbraw/zinc/28/77/00/1068287700.db2.gz IFUUGDZPTUICFV-SFHVURJKSA-N 1 0 489.554 0.550 20 5 JCBDRO CN(C)C(=O)COC[C@]12COC[C@H]1C[N@@H+](C1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)C2 ZINC001173695111 1068287531 /nfs/dbraw/zinc/28/75/31/1068287531.db2.gz BPBCOEKBTCBZMU-VGSWGCGISA-N 1 0 496.586 0.801 20 5 JCBDRO CN(C)C(=O)CO[C@@H]1C[N@@H+](C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)[C@@H]2COC[C@H]12 ZINC001173695156 1068287672 /nfs/dbraw/zinc/28/76/72/1068287672.db2.gz DPBKSDCILWXEII-QXAKKESOSA-N 1 0 482.559 0.552 20 5 JCBDRO O=C([C@H]1C[C@@H]2[C@@H](CC[N@H+]2C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)O1)N1CCOCC1 ZINC001173695165 1068287615 /nfs/dbraw/zinc/28/76/15/1068287615.db2.gz DUIUAQBUJYNPPP-VAMGGRTRSA-N 1 0 494.570 0.839 20 5 JCBDRO NC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173695225 1068287605 /nfs/dbraw/zinc/28/76/05/1068287605.db2.gz IUPOUJHGAPXPBZ-SFHVURJKSA-N 1 0 489.554 0.550 20 5 JCBDRO COCCN1C[C@@H]2C[N@@H+](C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C[C@@H]2C1=O ZINC001173695370 1068287653 /nfs/dbraw/zinc/28/76/53/1068287653.db2.gz FEPLFZIRSHBMRR-WBVHZDCISA-N 1 0 452.533 0.785 20 5 JCBDRO CNC(=O)[C@@]12CCO[C@@H]1CC[N@@H+](C1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)C2 ZINC001173695500 1068287787 /nfs/dbraw/zinc/28/77/87/1068287787.db2.gz IFDZPVMHUMQVLY-UYAOXDASSA-N 1 0 452.533 0.975 20 5 JCBDRO CC(C)[C@H](NC(=O)[C@H](C)[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C(N)=O ZINC001173695620 1068287569 /nfs/dbraw/zinc/28/75/69/1068287569.db2.gz NWVNHXXWHIFLGS-GUYCJALGSA-N 1 0 455.537 0.352 20 5 JCBDRO CS(=O)(=O)N(Cc1noc2c1C[NH2+]CC2)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173695722 1068288454 /nfs/dbraw/zinc/28/84/54/1068288454.db2.gz JWNGUPLYMNKZMW-UHFFFAOYSA-N 1 0 499.571 0.843 20 5 JCBDRO CN1CCN(C)C2(CC[NH+](C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)CC2)C1=O ZINC001173695917 1068288210 /nfs/dbraw/zinc/28/82/10/1068288210.db2.gz MLUISNWZFVUQIV-UHFFFAOYSA-N 1 0 465.576 0.986 20 5 JCBDRO O=C(c1nn(C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2c1C[NH2+]C2)N1CCOCC1 ZINC001173696067 1068288187 /nfs/dbraw/zinc/28/81/87/1068288187.db2.gz QBVBXAFSOJUGEQ-UHFFFAOYSA-N 1 0 490.542 0.893 20 5 JCBDRO COCCN1CCO[C@H]2C[N@@H+](C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)CC[C@H]2C1=O ZINC001173696253 1068288322 /nfs/dbraw/zinc/28/83/22/1068288322.db2.gz REXHWFMBQYZSTD-QUCCMNQESA-N 1 0 496.586 0.944 20 5 JCBDRO CC(C)C[C@H]([NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C(=O)NCC(N)=O ZINC001173696478 1068288369 /nfs/dbraw/zinc/28/83/69/1068288369.db2.gz YMSHNHNTHRNIPU-HNNXBMFYSA-N 1 0 455.537 0.354 20 5 JCBDRO CN(C)C(=O)CN1C(=O)C[C@H]2[C@@H]1CC[N@H+]2C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173696577 1068288350 /nfs/dbraw/zinc/28/83/50/1068288350.db2.gz CXETVFXUNRSZPY-WMZOPIPTSA-N 1 0 479.559 0.511 20 5 JCBDRO COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CC[N@@H+]2C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)O1 ZINC001173696800 1068288256 /nfs/dbraw/zinc/28/82/56/1068288256.db2.gz WIULLMLYZCKVQT-QRVBRYPASA-N 1 0 482.559 0.742 20 5 JCBDRO CNC(=O)CN1C(=O)CC[C@@]12CCC[N@@H+](C1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)C2 ZINC001173696814 1068288380 /nfs/dbraw/zinc/28/83/80/1068288380.db2.gz WPVAUFBEEKQBEV-JOCHJYFZSA-N 1 0 493.586 0.951 20 5 JCBDRO CNC(=O)CN1C(=O)CC[C@]12CCC[N@@H+](C1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)C2 ZINC001173696820 1068288283 /nfs/dbraw/zinc/28/82/83/1068288283.db2.gz WPVAUFBEEKQBEV-QFIPXVFZSA-N 1 0 493.586 0.951 20 5 JCBDRO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC([NH2+]CCCN2CCS(=O)(=O)CC2)CC1 ZINC001173696892 1068288176 /nfs/dbraw/zinc/28/81/76/1068288176.db2.gz JGLQRWGTTKLFNI-UHFFFAOYSA-N 1 0 460.578 0.458 20 5 JCBDRO CNC(=O)[C@H](CCCC[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NC(C)=O ZINC001173697082 1068288232 /nfs/dbraw/zinc/28/82/32/1068288232.db2.gz GAFQAJSBCUKBOJ-KRWDZBQOSA-N 1 0 469.564 0.759 20 5 JCBDRO O=C1C=CC(=O)N1CCOCC[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173697297 1068288315 /nfs/dbraw/zinc/28/83/15/1068288315.db2.gz MKEOHWMCEZMBBM-UHFFFAOYSA-N 1 0 452.489 0.279 20 5 JCBDRO CC(=O)N1CC(=O)NC[C@]12CC[N@@H+](C1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)C2 ZINC001173698839 1068289172 /nfs/dbraw/zinc/28/91/72/1068289172.db2.gz QZAWDLQYBQPNST-FQEVSTJZSA-N 1 0 465.532 0.171 20 5 JCBDRO CC(=O)N1CC(=O)NC[C@@]12CC[N@@H+](C1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)C2 ZINC001173698840 1068288732 /nfs/dbraw/zinc/28/87/32/1068288732.db2.gz QZAWDLQYBQPNST-HXUWFJFHSA-N 1 0 465.532 0.171 20 5 JCBDRO C[NH+](C)CCN1CCN(C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CCC1=O ZINC001173699116 1068289151 /nfs/dbraw/zinc/28/91/51/1068289151.db2.gz BWFNBRDWZNJDBI-UHFFFAOYSA-N 1 0 453.565 0.844 20 5 JCBDRO O=C1NC(=O)C2(C[C@H]3CC[C@@H](C2)[N@H+]3C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)N1 ZINC001173699505 1068289109 /nfs/dbraw/zinc/28/91/09/1068289109.db2.gz OVFUKSQIHSIRCV-DBIVSCPCSA-N 1 0 463.516 0.953 20 5 JCBDRO CC(=O)N1CC2(C1)C[N@H+](C1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)C[C@@H]2C(=O)N(C)C ZINC001173699931 1068289770 /nfs/dbraw/zinc/28/97/70/1068289770.db2.gz BIEPNKRQTSQOLY-GOSISDBHSA-N 1 0 493.586 0.616 20 5 JCBDRO CC(=O)N1CC2(C1)C[N@H+](C1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)C[C@H]2C(=O)N(C)C ZINC001173699935 1068289496 /nfs/dbraw/zinc/28/94/96/1068289496.db2.gz BIEPNKRQTSQOLY-SFHVURJKSA-N 1 0 493.586 0.616 20 5 JCBDRO CN(C)CC(=O)N[C@@H]1CCC[N@@H+](C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C1 ZINC001173702175 1068289681 /nfs/dbraw/zinc/28/96/81/1068289681.db2.gz QSVGSAUCQGDGHE-MRXNPFEDSA-N 1 0 453.565 0.890 20 5 JCBDRO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CC[C@](O)(C[NH+](C)C)C2)c([N+](=O)[O-])c1 ZINC001175118089 1068311177 /nfs/dbraw/zinc/31/11/77/1068311177.db2.gz GLPISHIDWNBORE-IBGZPJMESA-N 1 0 458.537 0.529 20 5 JCBDRO CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CC[C@@](O)(C[NH+](C)C)C2)c([N+](=O)[O-])c1 ZINC001175118090 1068310858 /nfs/dbraw/zinc/31/08/58/1068310858.db2.gz GLPISHIDWNBORE-LJQANCHMSA-N 1 0 458.537 0.529 20 5 JCBDRO COC(=O)[C@@]1(C)C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C[C@@H]1C ZINC001175300512 1068313953 /nfs/dbraw/zinc/31/39/53/1068313953.db2.gz FMLXVGWLAIXBKN-YWZLYKJASA-N 1 0 468.532 0.559 20 5 JCBDRO C[N@@H+]1CCC[C@H]2[C@H]1CCN2CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001175883134 1068323690 /nfs/dbraw/zinc/32/36/90/1068323690.db2.gz QKKKLJAAPHBIKR-MOPGFXCFSA-N 1 0 451.549 0.596 20 5 JCBDRO C[N@@H+]1CCC[C@H]2[C@@H]1CCN2CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001175883135 1068323552 /nfs/dbraw/zinc/32/35/52/1068323552.db2.gz QKKKLJAAPHBIKR-OALUTQOASA-N 1 0 451.549 0.596 20 5 JCBDRO C[N@@H+]1CCC[C@@H]2[C@@H]1CCN2CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001175883136 1068323733 /nfs/dbraw/zinc/32/37/33/1068323733.db2.gz QKKKLJAAPHBIKR-RBUKOAKNSA-N 1 0 451.549 0.596 20 5 JCBDRO C[N@@H+]1CCC[C@@H]2[C@H]1CCN2CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001175883137 1068323805 /nfs/dbraw/zinc/32/38/05/1068323805.db2.gz QKKKLJAAPHBIKR-RTBURBONSA-N 1 0 451.549 0.596 20 5 JCBDRO O=C(N[C@H]1CCC[N@H+](CCN2CCOCC2)C1)c1ccc(N2C(=O)CCC2=O)c([N+](=O)[O-])c1 ZINC001175930540 1068325703 /nfs/dbraw/zinc/32/57/03/1068325703.db2.gz AZVSTXOQIOFLSO-KRWDZBQOSA-N 1 0 459.503 0.775 20 5 JCBDRO O=C(N[C@@H]1CCC[N@H+](CCN2CCOCC2)C1)c1ccc(N2C(=O)CCC2=O)c([N+](=O)[O-])c1 ZINC001175930541 1068325567 /nfs/dbraw/zinc/32/55/67/1068325567.db2.gz AZVSTXOQIOFLSO-QGZVFWFLSA-N 1 0 459.503 0.775 20 5 JCBDRO NC(=O)c1ccc(SCC(=O)N[C@H]2CCC[N@H+](CCN3CCOCC3)C2)c([N+](=O)[O-])c1 ZINC001175932597 1068325793 /nfs/dbraw/zinc/32/57/93/1068325793.db2.gz MDVZBGMCUREFQS-INIZCTEOSA-N 1 0 451.549 0.699 20 5 JCBDRO NC(=O)c1ccc(SCC(=O)N[C@@H]2CCC[N@H+](CCN3CCOCC3)C2)c([N+](=O)[O-])c1 ZINC001175932599 1068325345 /nfs/dbraw/zinc/32/53/45/1068325345.db2.gz MDVZBGMCUREFQS-MRXNPFEDSA-N 1 0 451.549 0.699 20 5 JCBDRO C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001176069152 1068328168 /nfs/dbraw/zinc/32/81/68/1068328168.db2.gz GTSDKFMAXMHEOI-FUHWJXTLSA-N 1 0 451.549 0.596 20 5 JCBDRO COC(=O)C[C@@H]1C[N@H+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C[C@H]1C ZINC001176209929 1068329792 /nfs/dbraw/zinc/32/97/92/1068329792.db2.gz NETZBOACWWJHJX-HZPDHXFCSA-N 1 0 468.532 0.559 20 5 JCBDRO CC(C)C1(O)CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001176920470 1068385122 /nfs/dbraw/zinc/38/51/22/1068385122.db2.gz BEGHLYYHGLKBDN-UHFFFAOYSA-N 1 0 454.549 0.911 20 5 JCBDRO O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)C[C@@]34CC[N@H+](C3)CCC4)CC2)c1 ZINC001184483812 1068933456 /nfs/dbraw/zinc/93/34/56/1068933456.db2.gz MFTLRFJVLFSQLU-SFHVURJKSA-N 1 0 458.562 0.717 20 5 JCBDRO C[C@H]1CN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC[N@@H+]1CC(C)(C)O ZINC001186130824 1069079415 /nfs/dbraw/zinc/07/94/15/1069079415.db2.gz GEYZQWNPPNEUHG-INIZCTEOSA-N 1 0 455.581 0.812 20 5 JCBDRO C[C@@H]1CN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC[N@@H+]1CC(C)(C)O ZINC001186130825 1069079346 /nfs/dbraw/zinc/07/93/46/1069079346.db2.gz GEYZQWNPPNEUHG-MRXNPFEDSA-N 1 0 455.581 0.812 20 5 JCBDRO CN1CCN(S(=O)(=O)c2ccc(N3CCOC4(CC[NH+](C)CC4)C3)c([N+](=O)[O-])c2)CC1 ZINC001186805811 1069192511 /nfs/dbraw/zinc/19/25/11/1069192511.db2.gz YJBVJLURDIPECJ-UHFFFAOYSA-N 1 0 453.565 0.832 20 5 JCBDRO CN1CCN(S(=O)(=O)c2ccc(N3CC(C[NH+]4CCN(C)CC4)C3)c([N+](=O)[O-])c2)CC1 ZINC001186881254 1069203304 /nfs/dbraw/zinc/20/33/04/1069203304.db2.gz JGIDDOIYIAPESH-UHFFFAOYSA-N 1 0 452.581 0.215 20 5 JCBDRO CC(C)(C)[NH+]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001190466489 1069363376 /nfs/dbraw/zinc/36/33/76/1069363376.db2.gz YRPJDBSGPUSUST-UHFFFAOYSA-N 1 0 453.565 0.844 20 5 JCBDRO C[N@H+](CCCn1ccnc1)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001192928604 1069478437 /nfs/dbraw/zinc/47/84/37/1069478437.db2.gz MDPOLYIPUPJEBH-UHFFFAOYSA-N 1 0 450.521 0.646 20 5 JCBDRO CCOC(=O)[C@H](C)[C@H](C)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001193094920 1069487141 /nfs/dbraw/zinc/48/71/41/1069487141.db2.gz VMGAUAYCJGBWSV-CABCVRRESA-N 1 0 456.521 0.605 20 5 JCBDRO CCOC(=O)[C@@H](C)[C@H](C)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001193094921 1069487014 /nfs/dbraw/zinc/48/70/14/1069487014.db2.gz VMGAUAYCJGBWSV-GJZGRUSLSA-N 1 0 456.521 0.605 20 5 JCBDRO CCOC(=O)[C@H](C)[C@@H](C)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001193094922 1069487091 /nfs/dbraw/zinc/48/70/91/1069487091.db2.gz VMGAUAYCJGBWSV-HUUCEWRRSA-N 1 0 456.521 0.605 20 5 JCBDRO CCOC(=O)[C@@H](C)[C@@H](C)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001193094923 1069487066 /nfs/dbraw/zinc/48/70/66/1069487066.db2.gz VMGAUAYCJGBWSV-LSDHHAIUSA-N 1 0 456.521 0.605 20 5 JCBDRO O=C(C[N@@H+]1CCOCC2(CCC2)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC001193274887 1069495493 /nfs/dbraw/zinc/49/54/93/1069495493.db2.gz ZZZJICWIGKDYNP-UHFFFAOYSA-N 1 0 452.533 0.930 20 5 JCBDRO COC(=O)[C@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]1C ZINC001193472588 1069505503 /nfs/dbraw/zinc/50/55/03/1069505503.db2.gz IYMFRZJZXMLLDG-PBHICJAKSA-N 1 0 454.505 0.311 20 5 JCBDRO COC(=O)[C@@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]1C ZINC001193472590 1069505540 /nfs/dbraw/zinc/50/55/40/1069505540.db2.gz IYMFRZJZXMLLDG-RHSMWYFYSA-N 1 0 454.505 0.311 20 5 JCBDRO COC(=O)[C@@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@H]1C ZINC001193472592 1069505249 /nfs/dbraw/zinc/50/52/49/1069505249.db2.gz IYMFRZJZXMLLDG-WMLDXEAASA-N 1 0 454.505 0.311 20 5 JCBDRO COC(=O)[C@H]1CC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@H]1C ZINC001193472594 1069505731 /nfs/dbraw/zinc/50/57/31/1069505731.db2.gz IYMFRZJZXMLLDG-YOEHRIQHSA-N 1 0 454.505 0.311 20 5 JCBDRO C[C@H]1CC[C@](CO)([N@H+](C)CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001193712683 1069516294 /nfs/dbraw/zinc/51/62/94/1069516294.db2.gz ARKNEFQQFKNOQD-JXFKEZNVSA-N 1 0 454.549 0.911 20 5 JCBDRO C[C@H]1CC[C@@](CO)([N@H+](C)CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001193712684 1069516320 /nfs/dbraw/zinc/51/63/20/1069516320.db2.gz ARKNEFQQFKNOQD-OXJNMPFZSA-N 1 0 454.549 0.911 20 5 JCBDRO C[C@@H]1CC[C@@](CO)([N@H+](C)CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001193712685 1069516256 /nfs/dbraw/zinc/51/62/56/1069516256.db2.gz ARKNEFQQFKNOQD-OXQOHEQNSA-N 1 0 454.549 0.911 20 5 JCBDRO C[C@@H]1CC[C@](CO)([N@H+](C)CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC001193712686 1069516027 /nfs/dbraw/zinc/51/60/27/1069516027.db2.gz ARKNEFQQFKNOQD-UZLBHIALSA-N 1 0 454.549 0.911 20 5 JCBDRO O=C(C[NH2+]C1(C2CC2)CCOCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001194205258 1069531565 /nfs/dbraw/zinc/53/15/65/1069531565.db2.gz ZUALIQMRIHBNHQ-UHFFFAOYSA-N 1 0 452.533 0.977 20 5 JCBDRO CC(C)(CO)[C@@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1CC1 ZINC001194745814 1069554657 /nfs/dbraw/zinc/55/46/57/1069554657.db2.gz NLSQOCLEFYFWMM-IBGZPJMESA-N 1 0 454.549 0.814 20 5 JCBDRO CC(C)(CO)[C@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1CC1 ZINC001194745818 1069554670 /nfs/dbraw/zinc/55/46/70/1069554670.db2.gz NLSQOCLEFYFWMM-LJQANCHMSA-N 1 0 454.549 0.814 20 5 JCBDRO CON1CCC([N@H+](C)CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 ZINC001194921709 1069562343 /nfs/dbraw/zinc/56/23/43/1069562343.db2.gz FGWIVWCTWCVQFX-UHFFFAOYSA-N 1 0 455.537 0.385 20 5 JCBDRO CC(C)(CN1CCCC1)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001195241723 1069573824 /nfs/dbraw/zinc/57/38/24/1069573824.db2.gz LYXNGLJVIZBMRK-UHFFFAOYSA-N 1 0 453.565 0.892 20 5 JCBDRO C[C@@]12COC[C@]1(C)C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC1)C2 ZINC001195937291 1069606811 /nfs/dbraw/zinc/60/68/11/1069606811.db2.gz BJHRLIDQTPBZOG-BGYRXZFFSA-N 1 0 452.533 0.786 20 5 JCBDRO O=C(C[N@@H+]1C[C@@H]2C[C@H](O)CC[C@@H]2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC001196083046 1069617257 /nfs/dbraw/zinc/61/72/57/1069617257.db2.gz HGAALWJCDQLKNN-SOLBZPMBSA-N 1 0 452.533 0.521 20 5 JCBDRO CC(C)C1(O)CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC001198676211 1069762121 /nfs/dbraw/zinc/76/21/21/1069762121.db2.gz KJVGYBHVZOTCGV-UHFFFAOYSA-N 1 0 454.549 0.911 20 5 JCBDRO C[NH+]1CCC(CNC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])(N2CCOCC2)CC1 ZINC001275942925 1070367066 /nfs/dbraw/zinc/36/70/66/1070367066.db2.gz NWNNKMKTIPQENX-UHFFFAOYSA-N 1 0 451.549 0.699 20 5 JCBDRO CNS(=O)(=O)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC001299303712 1069618975 /nfs/dbraw/zinc/61/89/75/1069618975.db2.gz VIXQQKVLZBXVHS-KRWDZBQOSA-N 1 0 493.590 0.951 20 5 JCBDRO COCC[N@H+](C)CCN1C[C@H](NS(=O)(=O)c2cc(Cl)c(F)cc2[N+](=O)[O-])CC1=O ZINC001670968883 1069452516 /nfs/dbraw/zinc/45/25/16/1069452516.db2.gz FNXUFFYOQUZAEV-LLVKDONJSA-N 1 0 452.892 0.845 20 5 JCBDRO COCC[N@H+](C)CCN1C[C@@H](NS(=O)(=O)c2cc(Cl)c(F)cc2[N+](=O)[O-])CC1=O ZINC001670968885 1069452778 /nfs/dbraw/zinc/45/27/78/1069452778.db2.gz FNXUFFYOQUZAEV-NSHDSACASA-N 1 0 452.892 0.845 20 5 JCBDRO