smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)n1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000020677914 519921174 /nfs/dbraw/zinc/92/11/74/519921174.db2.gz JMWPZBDPXFMTNT-UHFFFAOYSA-N 1 0 436.516 3.525 50 5 IHBARO CC1CC[NH+](CCNC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000048288073 557053587 /nfs/dbraw/zinc/05/35/87/557053587.db2.gz MPWLTIIFSVLDFX-UHFFFAOYSA-N 1 0 447.539 3.838 50 5 IHBARO CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@@H]2CCC[N@H+](CC)C2)c([N+](=O)[O-])c1 ZINC000048325716 557066189 /nfs/dbraw/zinc/06/61/89/557066189.db2.gz GRZWTUNWXKBIEY-QGZVFWFLSA-N 1 0 432.546 3.706 50 5 IHBARO C[NH+](C)CCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000011614623 557209823 /nfs/dbraw/zinc/20/98/23/557209823.db2.gz LEJVNYZQYNDHJN-OAQYLSRUSA-N 1 0 443.459 3.961 50 5 IHBARO Cn1c(CC[NH+]2CCCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000009110235 562967008 /nfs/dbraw/zinc/96/70/08/562967008.db2.gz RUZXFDLVFQPARD-UHFFFAOYSA-N 1 0 437.500 3.527 50 5 IHBARO C[NH+](C)CCCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2cc3c(cc2s1)OCCO3 ZINC000010068213 562978394 /nfs/dbraw/zinc/97/83/94/562978394.db2.gz NXIUTMSOSWSBTP-UHFFFAOYSA-N 1 0 448.526 3.636 50 5 IHBARO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1ccc(OC)c(Cn2cc([N+](=O)[O-])cn2)c1 ZINC000032109695 568781477 /nfs/dbraw/zinc/78/14/77/568781477.db2.gz KKCYHNHNUZOMAW-JOCHJYFZSA-N 1 0 433.468 3.573 50 5 biogenic IHBARO CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@@H]2CC[N@@H+]3CCCC[C@H]23)c([N+](=O)[O-])c1 ZINC000036390275 569096555 /nfs/dbraw/zinc/09/65/55/569096555.db2.gz MYVOQYYQDHJDSU-NHCUHLMSSA-N 1 0 444.557 3.849 50 5 IHBARO O=C(NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000089780791 569162925 /nfs/dbraw/zinc/16/29/25/569162925.db2.gz GHYQAZXIUDKQIS-UHFFFAOYSA-N 1 0 436.434 3.556 50 5 IHBARO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC[C@H](c1ccco1)[NH+]1CCCCC1 ZINC000009119612 569503555 /nfs/dbraw/zinc/50/35/55/569503555.db2.gz NSWLXIPAZNVHTI-HXUWFJFHSA-N 1 0 448.545 3.611 50 5 IHBARO CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCC[NH+]2CCCC2)c([N+](=O)[O-])c1 ZINC000032743569 556304062 /nfs/dbraw/zinc/30/40/62/556304062.db2.gz HRQUMEFZNHWYQD-UHFFFAOYSA-N 1 0 432.546 3.708 50 5 IHBARO CC[N@H+](C)Cc1cccc(CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1 ZINC000048311286 557060992 /nfs/dbraw/zinc/06/09/92/557060992.db2.gz SAADTHZWSMVMRP-UHFFFAOYSA-N 1 0 446.573 3.833 50 5 IHBARO COCCN(C[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccccc1C)C(C)=O ZINC000105050652 557474761 /nfs/dbraw/zinc/47/47/61/557474761.db2.gz OXZHLFPYYRNLEK-URXFXBBRSA-N 1 0 425.529 3.614 50 5 IHBARO Cn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000009942351 569574030 /nfs/dbraw/zinc/57/40/30/569574030.db2.gz ULEYCVKBXMMQAP-UHFFFAOYSA-N 1 0 437.500 3.875 50 5 IHBARO CC(C)C[NH+]1CCC(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1 ZINC000012558020 519720702 /nfs/dbraw/zinc/72/07/02/519720702.db2.gz YSYVDLPKFWSYQN-UHFFFAOYSA-N 1 0 438.594 3.692 50 5 IHBARO CC[N@H+](C)Cc1cccc(CNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000048309593 557059878 /nfs/dbraw/zinc/05/98/78/557059878.db2.gz UWHRMVRNFGHASQ-UHFFFAOYSA-N 1 0 431.436 3.952 50 5 IHBARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)Cc4ccc([N+](=O)[O-])cc4)ccc3n2)CC1 ZINC000020108608 569334378 /nfs/dbraw/zinc/33/43/78/569334378.db2.gz FKGQCGFFUXHPNS-UHFFFAOYSA-N 1 0 433.512 3.775 50 5 IHBARO COc1ccc2nc(N(CC[NH+](C)C)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000009603833 569551746 /nfs/dbraw/zinc/55/17/46/569551746.db2.gz XIRIJNWXPAXVQH-WDZFZDKYSA-N 1 0 426.498 3.821 50 5 IHBARO Cc1ccc(-c2nn(-c3cc(N4CC[NH2+]CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc32)cc1 ZINC000008837850 132295687 /nfs/dbraw/zinc/29/56/87/132295687.db2.gz WLVLTISZBVVAIG-UHFFFAOYSA-N 1 0 441.491 3.679 50 5 IHBARO O=C(c1cc(N2CC[NH+](Cc3cccc4cccnc43)CC2)ccc1[N+](=O)[O-])N1CCCC1 ZINC000059734026 556412446 /nfs/dbraw/zinc/41/24/46/556412446.db2.gz FIPWBUFPHPMUEB-UHFFFAOYSA-N 1 0 445.523 3.701 50 5 IHBARO O=C1[C@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)[NH2+][C@@H](Cc3ccccc3)[C@H]2C(=O)N1c1ccccc1 ZINC000247331457 556840271 /nfs/dbraw/zinc/84/02/71/556840271.db2.gz OYYRYRGCYOYKDO-WBADGQHESA-N 1 0 427.460 3.656 50 5 IHBARO CC[NH+](CC)CCSc1nc2ccccc2c2nc(=O)c(-c3ccc(OC)cc3)nn12 ZINC000058046943 569445932 /nfs/dbraw/zinc/44/59/32/569445932.db2.gz SZROZBTVTDKYLP-UHFFFAOYSA-N 1 0 435.553 3.747 50 5 IHBARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000003358626 569447754 /nfs/dbraw/zinc/44/77/54/569447754.db2.gz LXBPRGBFEOMIHY-SJLPKXTDSA-N 1 0 444.944 3.879 50 5 IHBARO COc1cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000009934925 569573807 /nfs/dbraw/zinc/57/38/07/569573807.db2.gz CKDBEBGMZGCAQR-OAQYLSRUSA-N 1 0 444.451 3.628 50 5 IHBARO C[NH+](C)CCCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2cc3c(cc2s1)OCO3 ZINC000010068098 569577639 /nfs/dbraw/zinc/57/76/39/569577639.db2.gz BDUBBNQMUOMMPE-UHFFFAOYSA-N 1 0 434.499 3.593 50 5 IHBARO O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000024871180 557173579 /nfs/dbraw/zinc/17/35/79/557173579.db2.gz JYUYANMFTIUUHQ-HXUWFJFHSA-N 1 0 428.558 3.826 50 5 IHBARO O=C1[C@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[NH2+][C@@H](Cc3ccccc3)[C@H]2C(=O)N1c1ccccc1 ZINC000217729914 569452303 /nfs/dbraw/zinc/45/23/03/569452303.db2.gz OYYRYRGCYOYKDO-AFXVXQJMSA-N 1 0 427.460 3.656 50 5 IHBARO CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009281978 569518669 /nfs/dbraw/zinc/51/86/69/569518669.db2.gz VMPPFJVZCMFYDD-NRFANRHFSA-N 1 0 435.480 3.978 50 5 IHBARO O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H](c1cccc2ccccc21)[NH+]1CCCC1 ZINC000010335664 569581118 /nfs/dbraw/zinc/58/11/18/569581118.db2.gz GKNIJYWTSZEZCI-OAQYLSRUSA-N 1 0 425.510 3.863 50 5 IHBARO O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cnn(-c2cccc(F)c2)c1C1CC[NH2+]CC1 ZINC000020575059 527198508 /nfs/dbraw/zinc/19/85/08/527198508.db2.gz WIKQQZNRMMAQHE-UHFFFAOYSA-N 1 0 427.411 3.778 50 5 IHBARO C[NH+](C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000011614688 557211123 /nfs/dbraw/zinc/21/11/23/557211123.db2.gz CZOIWNFHIFITGG-LJQANCHMSA-N 1 0 441.871 3.852 50 5 IHBARO CC[NH2+]Cc1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c(OC)c1 ZINC000061003242 557401780 /nfs/dbraw/zinc/40/17/80/557401780.db2.gz KMWMMBLSFHOZTE-UHFFFAOYSA-N 1 0 449.529 3.680 50 5 IHBARO COC(=O)c1cc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCC(C)CC2)cc([N+](=O)[O-])c1 ZINC000015692122 568807206 /nfs/dbraw/zinc/80/72/06/568807206.db2.gz QEFBUQZGTSKXOF-SFHVURJKSA-N 1 0 431.514 3.646 50 5 IHBARO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169677309 568989641 /nfs/dbraw/zinc/98/96/41/568989641.db2.gz JXVQTFCFHGFBLA-UPVQGACJSA-N 1 0 436.556 3.620 50 5 IHBARO CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@H]2CC[N@@H+]3CCCC[C@H]23)c([N+](=O)[O-])c1 ZINC000036390276 569096521 /nfs/dbraw/zinc/09/65/21/569096521.db2.gz MYVOQYYQDHJDSU-LEWJYISDSA-N 1 0 444.557 3.849 50 5 IHBARO COc1ccc([C@@H](CNC(=O)COc2ccccc2[N+](=O)[O-])[NH+]2CCCCCC2)cc1 ZINC000027583101 569274012 /nfs/dbraw/zinc/27/40/12/569274012.db2.gz BDDREQYGEXRCLC-OAQYLSRUSA-N 1 0 427.501 3.716 50 5 IHBARO COC(=O)[C@@H](C)C[N@H+](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C1CC1 ZINC000096003604 569379165 /nfs/dbraw/zinc/37/91/65/569379165.db2.gz WHTKNHPUNLAHFL-INIZCTEOSA-N 1 0 428.485 3.956 50 5 IHBARO CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000229660467 569461133 /nfs/dbraw/zinc/46/11/33/569461133.db2.gz AVKPDODUWHDKSE-WOZUAGRISA-N 1 0 445.475 3.725 50 5 IHBARO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCC[NH+](C)C)C3=O ZINC000010233146 569579471 /nfs/dbraw/zinc/57/94/71/569579471.db2.gz JOQUOMOKUYBJEZ-OAQYLSRUSA-N 1 0 435.480 3.815 50 5 IHBARO CC(C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035894520 519661537 /nfs/dbraw/zinc/66/15/37/519661537.db2.gz JXVQTFCFHGFBLA-LADGPHEKSA-N 1 0 436.556 3.620 50 5 IHBARO CC[NH+](CC)CCCNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000032962518 520609720 /nfs/dbraw/zinc/60/97/20/520609720.db2.gz HHRXLSMZXMLORC-UHFFFAOYSA-N 1 0 430.471 3.678 50 5 IHBARO O=C(Cc1ccccc1)Nc1ccc(N2CCC[N@@H+](Cc3ccccc3[N+](=O)[O-])CC2)nc1 ZINC000034681758 555815363 /nfs/dbraw/zinc/81/53/63/555815363.db2.gz OQMWVMLCWWKJNL-UHFFFAOYSA-N 1 0 445.523 3.883 50 5 IHBARO COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCC[C@H](C)C2)cc1 ZINC000033834179 556638735 /nfs/dbraw/zinc/63/87/35/556638735.db2.gz NKXMSFDXZUUCJC-QKKBWIMNSA-N 1 0 427.457 3.744 50 5 IHBARO CC[N@@H+]1CCC[C@@H](Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])C1 ZINC000048325650 557066245 /nfs/dbraw/zinc/06/62/45/557066245.db2.gz ZIJUAIFXZPKIBD-QGZVFWFLSA-N 1 0 432.546 3.909 50 5 IHBARO O=[N+]([O-])c1ccc(C2=[N+]3CCCCCN3[C@](O)(c3ccc(Br)cc3)C2)cc1 ZINC000025575990 568736171 /nfs/dbraw/zinc/73/61/71/568736171.db2.gz NDISJEXNOSHZJI-HXUWFJFHSA-N 1 0 431.310 3.809 50 5 IHBARO COCCN(C[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccccc1C)C(C)=O ZINC000034740577 568737760 /nfs/dbraw/zinc/73/77/60/568737760.db2.gz OXZHLFPYYRNLEK-QPPBQGQZSA-N 1 0 425.529 3.614 50 5 IHBARO CC(C)[C@@H]([NH2+]C[C@H](O)COCc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000036160367 568967334 /nfs/dbraw/zinc/96/73/34/568967334.db2.gz YYMADTVONDUUSN-VQTJNVASSA-N 1 0 426.473 3.509 50 5 IHBARO CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009281977 569518697 /nfs/dbraw/zinc/51/86/97/569518697.db2.gz VMPPFJVZCMFYDD-OAQYLSRUSA-N 1 0 435.480 3.978 50 5 IHBARO Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc([N+](=O)[O-])c1)N(CC[NH+](C)C)C3=O ZINC000010233059 569579458 /nfs/dbraw/zinc/57/94/58/569579458.db2.gz DHQMEFRYMJXDHJ-LJQANCHMSA-N 1 0 441.871 3.770 50 5 IHBARO COc1ccccc1[C@@H](CNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1)[NH+](C)C ZINC000035681901 524736684 /nfs/dbraw/zinc/73/66/84/524736684.db2.gz HSPQIXLORZNSSP-MRXNPFEDSA-N 1 0 441.467 3.573 50 5 IHBARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000035529626 526214012 /nfs/dbraw/zinc/21/40/12/526214012.db2.gz LXBPRGBFEOMIHY-AEFFLSMTSA-N 1 0 444.944 3.879 50 5 IHBARO C[NH+](C)CCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000011614627 557210846 /nfs/dbraw/zinc/21/08/46/557210846.db2.gz UFXUBPUQNXRGCO-OAQYLSRUSA-N 1 0 443.459 3.961 50 5 IHBARO C[NH+](C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000011614687 557211311 /nfs/dbraw/zinc/21/13/11/557211311.db2.gz CZOIWNFHIFITGG-IBGZPJMESA-N 1 0 441.871 3.852 50 5 IHBARO C[C@H]1CCCN(S(=O)(=O)c2ccc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c([N+](=O)[O-])c2)C1 ZINC000008726077 569472216 /nfs/dbraw/zinc/47/22/16/569472216.db2.gz ADBANGOSUSAFQQ-HNNXBMFYSA-N 1 0 438.594 3.737 50 5 IHBARO COc1cc(/C=C/C(=O)NCCC[N@H+](C)Cc2ccccc2)c([N+](=O)[O-])cc1OC(F)F ZINC000040043408 569483313 /nfs/dbraw/zinc/48/33/13/569483313.db2.gz QAVHBKCSZDSORN-MDZDMXLPSA-N 1 0 449.454 3.856 50 5 IHBARO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035894518 519659469 /nfs/dbraw/zinc/65/94/69/519659469.db2.gz JXVQTFCFHGFBLA-ISKFKSNPSA-N 1 0 436.556 3.620 50 5 IHBARO CCOC(=O)C1=C(C[NH2+]C(C)(C)CC(C)(C)C)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000012412634 562982041 /nfs/dbraw/zinc/98/20/41/562982041.db2.gz VFEUQSFMTPCUMH-SFHVURJKSA-N 1 0 432.521 3.570 50 5 IHBARO COc1ccc([C@H](CNC(=O)COc2ccccc2[N+](=O)[O-])[NH+]2CCCCCC2)cc1 ZINC000027583108 569274014 /nfs/dbraw/zinc/27/40/14/569274014.db2.gz BDDREQYGEXRCLC-NRFANRHFSA-N 1 0 427.501 3.716 50 5 IHBARO C[N@H+](CCO)CCCNc1cc2oc3ccccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12 ZINC000009087042 569500726 /nfs/dbraw/zinc/50/07/26/569500726.db2.gz YCBVFMKGIBKARI-UHFFFAOYSA-N 1 0 443.503 3.667 50 5 IHBARO COc1ccc([C@H](CNC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)[NH+](C)C)cc1 ZINC000009339319 536916168 /nfs/dbraw/zinc/91/61/68/536916168.db2.gz GSBUKLWLEWWBEH-QFIPXVFZSA-N 1 0 426.517 3.626 50 5 IHBARO CNc1cc2c(nn1)CC[N+](C(=O)CCc1ccsc1)(C(=O)CCc1ccsc1)C2 ZINC000071924144 556340163 /nfs/dbraw/zinc/34/01/63/556340163.db2.gz MFCHRVUMRPTKRA-UHFFFAOYSA-N 1 0 441.602 3.833 50 5 IHBARO C[C@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000013008545 568899539 /nfs/dbraw/zinc/89/95/39/568899539.db2.gz KYOCDGYYPDZYDT-QGZVFWFLSA-N 1 0 439.512 3.945 50 5 IHBARO COc1cc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCC(C)CC2)c([N+](=O)[O-])cc1OC ZINC000027573057 569273505 /nfs/dbraw/zinc/27/35/05/569273505.db2.gz MOJJCKRZRFMZLJ-KRWDZBQOSA-N 1 0 433.530 3.877 50 5 IHBARO CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002408494 569300466 /nfs/dbraw/zinc/30/04/66/569300466.db2.gz ZELPWSOJRWOKDC-OAQYLSRUSA-N 1 0 435.480 3.978 50 5 IHBARO O=[N+]([O-])c1ccc(NCCCCCCC[NH+]2CCCC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000048353595 557072985 /nfs/dbraw/zinc/07/29/85/557072985.db2.gz GFZJGAOMIJNRDE-UHFFFAOYSA-N 1 0 438.594 3.838 50 5 IHBARO CC[NH+](CC)CCN[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000008685327 562962453 /nfs/dbraw/zinc/96/24/53/562962453.db2.gz BZKDRXCDYUNFMC-IBGZPJMESA-N 1 0 449.349 3.969 50 5 IHBARO CC[NH+](CC)CCOC(=O)c1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000002026463 568928393 /nfs/dbraw/zinc/92/83/93/568928393.db2.gz KYTLSZJSZPSBFM-UHFFFAOYSA-N 1 0 442.497 3.955 50 5 IHBARO Cc1ccc(CNc2ccc(S(=O)(=O)NCC[NH+](C(C)C)C(C)C)cc2[N+](=O)[O-])cc1 ZINC000013038959 569307600 /nfs/dbraw/zinc/30/76/00/569307600.db2.gz PCXOZUXJSYKRKI-UHFFFAOYSA-N 1 0 448.589 3.912 50 5 IHBARO CC(C)[NH+](CCNS(=O)(=O)c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1)C(C)C ZINC000013040761 569307625 /nfs/dbraw/zinc/30/76/25/569307625.db2.gz OCOXUDISUWMBPH-UHFFFAOYSA-N 1 0 448.589 3.628 50 5 IHBARO O=C1[C@@H]2[C@H](Cc3ccccc3)[NH2+][C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1 ZINC000230054264 569419503 /nfs/dbraw/zinc/41/95/03/569419503.db2.gz OYYRYRGCYOYKDO-GSPCLOLRSA-N 1 0 427.460 3.656 50 5 IHBARO CCOc1ccc(-c2c[nH+]c(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2CCOC)cc1 ZINC000009720789 569563334 /nfs/dbraw/zinc/56/33/34/569563334.db2.gz AFGGDGNCCOXONJ-UHFFFAOYSA-N 1 0 440.456 3.844 50 5 IHBARO O=C(NC[C@@H](c1cccc2ccccc21)[NH+]1CCCC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000010334240 569581126 /nfs/dbraw/zinc/58/11/26/569581126.db2.gz VWZGNNIWISBBKH-QFIPXVFZSA-N 1 0 432.480 3.640 50 5 IHBARO CC(C)C[NH+]1CCC(Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1 ZINC000012516744 519720920 /nfs/dbraw/zinc/72/09/20/519720920.db2.gz FVOYABQFOSWNBB-UHFFFAOYSA-N 1 0 438.594 3.548 50 5 IHBARO O=C(Nc1cc([N+](=O)[O-])ccc1F)c1cnn(-c2cccc(F)c2)c1C1CC[NH2+]CC1 ZINC000020575058 527132235 /nfs/dbraw/zinc/13/22/35/527132235.db2.gz CSIUQFAYZNCAFF-UHFFFAOYSA-N 1 0 427.411 3.778 50 5 IHBARO O=C1[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[NH2+][C@@H](Cc3ccccc3)[C@H]2C(=O)N1c1ccccc1 ZINC000100210654 557368107 /nfs/dbraw/zinc/36/81/07/557368107.db2.gz OYYRYRGCYOYKDO-BJESRGMDSA-N 1 0 427.460 3.656 50 5 IHBARO COc1c2c(cc3c1[C@H](C[C@@H](O)c1ccc(Br)cc1)[N+](C)(C)CC3)OCO2 ZINC000001839101 568916281 /nfs/dbraw/zinc/91/62/81/568916281.db2.gz MNEMBLITWSCIAC-DLBZAZTESA-N 1 0 435.338 3.984 50 5 biogenic IHBARO C[NH+](C)CC[C@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])C(C)(C)C ZINC000089621497 569159912 /nfs/dbraw/zinc/15/99/12/569159912.db2.gz JBMCGSZKIKDKAB-IBGZPJMESA-N 1 0 426.583 3.548 50 5 IHBARO Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc([N+](=O)[O-])cc1)N(CC[NH+](C)C)C3=O ZINC000010233061 569299432 /nfs/dbraw/zinc/29/94/32/569299432.db2.gz HMDNANUIVKTBKV-LJQANCHMSA-N 1 0 441.871 3.770 50 5 IHBARO O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]([NH2+]CCCN1CCCC1=O)c1ccccc1 ZINC000013146052 569311474 /nfs/dbraw/zinc/31/14/74/569311474.db2.gz NHTHFYGGSRXLBL-HXUWFJFHSA-N 1 0 430.892 3.530 50 5 IHBARO Cc1ccc(-c2noc(CN3CC[N+](C)(Cc4nc(-c5ccc(C)cc5)no4)CC3)n2)cc1 ZINC000003643134 569455573 /nfs/dbraw/zinc/45/55/73/569455573.db2.gz QFQRVYQAMSELPR-UHFFFAOYSA-N 1 0 445.547 3.866 50 5 IHBARO CCc1c(C(=O)N2CCC[N@H+](Cc3cccs3)CC2)cnn1-c1ccc([N+](=O)[O-])cc1 ZINC000040089146 569487073 /nfs/dbraw/zinc/48/70/73/569487073.db2.gz VYXXOPIJXSVMLP-UHFFFAOYSA-N 1 0 439.541 3.753 50 5 IHBARO CC(C)n1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000020677612 519920941 /nfs/dbraw/zinc/92/09/41/519920941.db2.gz OGRJOAMIAABZRG-UHFFFAOYSA-N 1 0 436.516 3.525 50 5 IHBARO COC(=O)c1ccccc1C(=O)c1ccc(NC2CC[NH+](C(C)C)CC2)c([N+](=O)[O-])c1 ZINC000012763432 522256794 /nfs/dbraw/zinc/25/67/94/522256794.db2.gz LJHYBJJRIGHJIH-UHFFFAOYSA-N 1 0 425.485 3.897 50 5 IHBARO CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000008857517 535748554 /nfs/dbraw/zinc/74/85/54/535748554.db2.gz QWHKCHXOPPEACM-UHFFFAOYSA-N 1 0 438.406 3.888 50 5 IHBARO COC(=O)c1cc(C(=O)NC[C@H](c2cccs2)[NH+]2CCC(C)CC2)cc([N+](=O)[O-])c1 ZINC000015692120 568807306 /nfs/dbraw/zinc/80/73/06/568807306.db2.gz QEFBUQZGTSKXOF-GOSISDBHSA-N 1 0 431.514 3.646 50 5 IHBARO CC[NH+](CC)[C@@H](CNC(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)Cc1ccccc1 ZINC000036394782 569096567 /nfs/dbraw/zinc/09/65/67/569096567.db2.gz BFAHEGXPSAPCCR-NELJVSICSA-N 1 0 439.512 3.544 50 5 IHBARO Cc1ccc([N+](=O)[O-])cc1NC(=O)C[N@H+](C)CCCc1cc(-c2ccc(F)cc2)n[nH]1 ZINC000089644382 569160217 /nfs/dbraw/zinc/16/02/17/569160217.db2.gz DVTJXIDXNHCIME-UHFFFAOYSA-N 1 0 425.464 3.936 50 5 IHBARO COc1cc(C(=O)NC[C@H](c2cccs2)[NH+]2CCC(C)CC2)c([N+](=O)[O-])cc1OC ZINC000027573052 569273594 /nfs/dbraw/zinc/27/35/94/569273594.db2.gz MOJJCKRZRFMZLJ-QGZVFWFLSA-N 1 0 433.530 3.877 50 5 IHBARO COc1ccc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000019355962 569318830 /nfs/dbraw/zinc/31/88/30/569318830.db2.gz UIWGRPNPJUZXRY-NRFANRHFSA-N 1 0 444.451 3.819 50 5 IHBARO C[C@H](Nc1cc(N2CC[NH+](CCO)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000019418214 569319407 /nfs/dbraw/zinc/31/94/07/569319407.db2.gz UFWACGHASKRRJQ-QZGUCNERSA-N 1 0 428.577 3.726 50 5 IHBARO C[C@H](Nc1cc(N2CC[NH+](CCO)CC2)ccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000019648635 569325076 /nfs/dbraw/zinc/32/50/76/569325076.db2.gz NXBSFISOTGDCJX-HNNXBMFYSA-N 1 0 449.349 3.645 50 5 IHBARO O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)cc1NC(c1ccccc1)c1ccccc1 ZINC000019792775 569329265 /nfs/dbraw/zinc/32/92/65/569329265.db2.gz VBJVGPZGOMTOND-UHFFFAOYSA-N 1 0 432.524 3.911 50 5 IHBARO O=C(CC[NH+]1CCC(C(=O)Nc2ccc(F)cc2)CC1)Nc1cc([N+](=O)[O-])ccc1F ZINC000096012985 569380126 /nfs/dbraw/zinc/38/01/26/569380126.db2.gz CPIZWVWYWWXZAA-UHFFFAOYSA-N 1 0 432.427 3.552 50 5 IHBARO Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc([N+](=O)[O-])c1)N(CC[NH+](C)C)C3=O ZINC000010233060 569579445 /nfs/dbraw/zinc/57/94/45/569579445.db2.gz DHQMEFRYMJXDHJ-IBGZPJMESA-N 1 0 441.871 3.770 50 5 IHBARO COc1ccc([C@@H](CNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)[NH+]2CCCC2)cc1 ZINC000012548892 525184879 /nfs/dbraw/zinc/18/48/79/525184879.db2.gz YZTNNDRESZZXOB-HSZRJFAPSA-N 1 0 438.528 3.771 50 5 IHBARO COc1ccc([C@H](CNC(=O)COc2ccc([N+](=O)[O-])cc2)[NH+]2CCCCCC2)cc1 ZINC000027583152 569274025 /nfs/dbraw/zinc/27/40/25/569274025.db2.gz DQIWYUTZKRTDNQ-QFIPXVFZSA-N 1 0 427.501 3.716 50 5 IHBARO CC[NH+](CC)[C@H](CNc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])c1ccccc1 ZINC000013031530 569307514 /nfs/dbraw/zinc/30/75/14/569307514.db2.gz UJJXYHMZZYKSHF-OAQYLSRUSA-N 1 0 434.562 3.777 50 5 IHBARO CC1CC[NH+](Cc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1 ZINC000020893183 521025221 /nfs/dbraw/zinc/02/52/21/521025221.db2.gz FOZPZDORXWYOOX-UHFFFAOYSA-N 1 0 437.500 3.731 50 5 IHBARO CC[NH+]1CCN(c2ccccc2NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)CC1 ZINC000032888350 556511194 /nfs/dbraw/zinc/51/11/94/556511194.db2.gz MNNNZPOAYQIKHP-UHFFFAOYSA-N 1 0 440.547 3.935 50 5 IHBARO CCN(CC)S(=O)(=O)c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000015207665 568732197 /nfs/dbraw/zinc/73/21/97/568732197.db2.gz BKZVFTQDVSPFOG-UHFFFAOYSA-N 1 0 446.573 3.702 50 5 IHBARO C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000013008547 568899489 /nfs/dbraw/zinc/89/94/89/568899489.db2.gz KYOCDGYYPDZYDT-KRWDZBQOSA-N 1 0 439.512 3.945 50 5 IHBARO CC(C)[C@@H]([NH2+]C[C@@H](O)COCc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000036160376 568967471 /nfs/dbraw/zinc/96/74/71/568967471.db2.gz YYMADTVONDUUSN-WOJBJXKFSA-N 1 0 426.473 3.509 50 5 IHBARO C[NH+](C)CC[C@@H](Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])C(C)(C)C ZINC000089621494 569159960 /nfs/dbraw/zinc/15/99/60/569159960.db2.gz JBMCGSZKIKDKAB-LJQANCHMSA-N 1 0 426.583 3.548 50 5 IHBARO CC(C)[NH+](CCNc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-])C(C)C ZINC000013040488 569307583 /nfs/dbraw/zinc/30/75/83/569307583.db2.gz KVDRSRYSAVSCQY-UHFFFAOYSA-N 1 0 426.583 3.546 50 5 IHBARO COc1ccc([C@H](CNC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)[NH+]2CCCC2)cc1 ZINC000012548893 525359482 /nfs/dbraw/zinc/35/94/82/525359482.db2.gz YZTNNDRESZZXOB-QHCPKHFHSA-N 1 0 438.528 3.771 50 5 IHBARO O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c1 ZINC000012428570 527355013 /nfs/dbraw/zinc/35/50/13/527355013.db2.gz QVRGDWSAAYRQOJ-UHFFFAOYSA-N 1 0 439.965 3.523 50 5 IHBARO O=[N+]([O-])c1ccc(-c2ncn(C[N@@H+]3CCC[C@@H](c4nc(-c5cccc(F)c5)no4)C3)n2)cc1 ZINC000058161891 569449300 /nfs/dbraw/zinc/44/93/00/569449300.db2.gz ICXKTDGZXGQMGA-QGZVFWFLSA-N 1 0 449.446 3.880 50 5 IHBARO CC[NH+](CC)CCCN(c1ccc(OC)cc1[N+](=O)[O-])S(=O)(=O)c1ccc(C)cc1 ZINC000008694308 569470087 /nfs/dbraw/zinc/47/00/87/569470087.db2.gz NOLVUNAKNOGMRF-UHFFFAOYSA-N 1 0 435.546 3.839 50 5 IHBARO C[NH+]1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1 ZINC000004044510 132268856 /nfs/dbraw/zinc/26/88/56/132268856.db2.gz PLHTVUFOHHOCSF-UHFFFAOYSA-N 1 0 441.491 3.713 50 5 IHBARO O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000012522886 527358727 /nfs/dbraw/zinc/35/87/27/527358727.db2.gz DAOHHXXVQPGLFI-UHFFFAOYSA-N 1 0 425.532 3.936 50 5 IHBARO CC(C)NC(=O)c1ccc(N2CC[NH+](Cc3cccc4cccnc43)CC2)c([N+](=O)[O-])c1 ZINC000032899466 556530732 /nfs/dbraw/zinc/53/07/32/556530732.db2.gz ARGAGQFHAGNHBS-UHFFFAOYSA-N 1 0 433.512 3.603 50 5 IHBARO C[NH+](C)CCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000011614622 557208312 /nfs/dbraw/zinc/20/83/12/557208312.db2.gz LEJVNYZQYNDHJN-NRFANRHFSA-N 1 0 443.459 3.961 50 5 IHBARO O=C(Cc1ccccc1)Nc1ccc(N2CCC[N@@H+](Cc3ccc([N+](=O)[O-])cc3)CC2)nc1 ZINC000034681757 555815300 /nfs/dbraw/zinc/81/53/00/555815300.db2.gz BXFRTBIXWPNEJL-UHFFFAOYSA-N 1 0 445.523 3.883 50 5 IHBARO CCCCN(CCCC)C(=O)CN(CC[NH+](CC)CC)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004578251 556528868 /nfs/dbraw/zinc/52/88/68/556528868.db2.gz UNCUVQJOQYIGLC-UHFFFAOYSA-N 1 0 434.581 3.808 50 5 IHBARO CC[NH+](CC)CCN[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 ZINC000008685328 562962470 /nfs/dbraw/zinc/96/24/70/562962470.db2.gz BZKDRXCDYUNFMC-LJQANCHMSA-N 1 0 449.349 3.969 50 5 IHBARO C[NH+]1CCN(Cc2cc(Cl)c3cccnc3c2OC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000006144600 568846031 /nfs/dbraw/zinc/84/60/31/568846031.db2.gz ASEHFZKCYYKAEB-UHFFFAOYSA-N 1 0 440.887 3.763 50 5 IHBARO C[C@@H](Nc1cc(N2CC[NH+](CCO)CC2)ccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000019648632 569325099 /nfs/dbraw/zinc/32/50/99/569325099.db2.gz NXBSFISOTGDCJX-OAHLLOKOSA-N 1 0 449.349 3.645 50 5 IHBARO CC1CC[NH+](Cc2ccc(NC(=O)CSc3ccc(C(N)=O)cc3[N+](=O)[O-])cc2)CC1 ZINC000040139060 569490840 /nfs/dbraw/zinc/49/08/40/569490840.db2.gz MJJHRXZRTCRMDB-UHFFFAOYSA-N 1 0 442.541 3.656 50 5 IHBARO Cn1c2ccccc2c(N2CC[NH+](Cc3cccc4ccccc43)CC2)c([N+](=O)[O-])c1=O ZINC000012428086 527109149 /nfs/dbraw/zinc/10/91/49/527109149.db2.gz MXCLREQESQMKOK-UHFFFAOYSA-N 1 0 428.492 3.922 50 5 IHBARO O=[N+]([O-])c1ccc([N+]2=C3SCCCN3C[C@@]2(O)c2ccc(Br)cc2)cc1 ZINC000004531455 556419185 /nfs/dbraw/zinc/41/91/85/556419185.db2.gz NHTRYYMZHFFXEK-GOSISDBHSA-N 1 0 435.323 3.528 50 5 IHBARO CCOC(=O)C1=C(C[NH2+]C(C)(C)CC(C)(C)C)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000012412632 562982015 /nfs/dbraw/zinc/98/20/15/562982015.db2.gz VFEUQSFMTPCUMH-GOSISDBHSA-N 1 0 432.521 3.570 50 5 IHBARO C[N+](C)(CCNc1cc2n(c(=O)n1)CCc1ccc(O)cc1-2)Cc1ccccc1Cl ZINC000001274196 568775804 /nfs/dbraw/zinc/77/58/04/568775804.db2.gz YVAWJMDLIUUZSV-UHFFFAOYSA-O 1 0 425.940 3.514 50 5 IHBARO COc1c2c(cc3c1[C@H](C[C@H](O)c1ccc(Br)cc1)[N+](C)(C)CC3)OCO2 ZINC000001839099 568916327 /nfs/dbraw/zinc/91/63/27/568916327.db2.gz MNEMBLITWSCIAC-IRXDYDNUSA-N 1 0 435.338 3.984 50 5 biogenic IHBARO C[NH+](C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008834892 569477938 /nfs/dbraw/zinc/47/79/38/569477938.db2.gz UYJMLOFRIIKCKI-LJQANCHMSA-N 1 0 441.871 3.852 50 5 IHBARO COc1ccccc1[C@@H](CNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(C)cc2)n1)[NH+](C)C ZINC000170621887 569147788 /nfs/dbraw/zinc/14/77/88/569147788.db2.gz PXFTWWIUDGPWRJ-QGZVFWFLSA-N 1 0 437.504 3.742 50 5 IHBARO O=C(NC[C@H](c1cccc2ccccc21)[NH+]1CCCC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000010334236 569581063 /nfs/dbraw/zinc/58/10/63/569581063.db2.gz VWZGNNIWISBBKH-JOCHJYFZSA-N 1 0 432.480 3.640 50 5 IHBARO COc1ccccc1[C@H](CNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1)[NH+](C)C ZINC000035681900 524794554 /nfs/dbraw/zinc/79/45/54/524794554.db2.gz HSPQIXLORZNSSP-INIZCTEOSA-N 1 0 441.467 3.573 50 5 IHBARO COCCN(C[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1C)C(C)=O ZINC000034740576 568737749 /nfs/dbraw/zinc/73/77/49/568737749.db2.gz OXZHLFPYYRNLEK-ZJSXRUAMSA-N 1 0 425.529 3.614 50 5 IHBARO COc1ccc([C@@H](CNC(=O)COc2ccc([N+](=O)[O-])cc2)[NH+]2CCCCCC2)cc1 ZINC000027583146 569274068 /nfs/dbraw/zinc/27/40/68/569274068.db2.gz DQIWYUTZKRTDNQ-JOCHJYFZSA-N 1 0 427.501 3.716 50 5 IHBARO O=[N+]([O-])c1ccc([N+]2=C3SCCCN3C[C@]2(O)c2ccc(Br)cc2)cc1 ZINC000004531456 556419160 /nfs/dbraw/zinc/41/91/60/556419160.db2.gz NHTRYYMZHFFXEK-SFHVURJKSA-N 1 0 435.323 3.528 50 5 IHBARO C[N+](C)(CCOC(=O)[C@](O)(c1ccccc1)C1CCCC1)COC(=O)c1cccc(F)c1 ZINC000098086595 557123281 /nfs/dbraw/zinc/12/32/81/557123281.db2.gz AQQJRMOBICZDRD-VWLOTQADSA-N 1 0 444.523 3.638 50 5 IHBARO O=[N+]([O-])c1ccc(C2=[N+]3CCCCCN3[C@@](O)(c3ccc(Br)cc3)C2)cc1 ZINC000025575996 568736197 /nfs/dbraw/zinc/73/61/97/568736197.db2.gz NDISJEXNOSHZJI-FQEVSTJZSA-N 1 0 431.310 3.809 50 5 IHBARO Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc([N+](=O)[O-])cc1)N(CC[NH+](C)C)C3=O ZINC000010233062 569299434 /nfs/dbraw/zinc/29/94/34/569299434.db2.gz HMDNANUIVKTBKV-IBGZPJMESA-N 1 0 441.871 3.770 50 5 IHBARO CC(C)[NH+](CCNS(=O)(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1)C(C)C ZINC000013038376 569307766 /nfs/dbraw/zinc/30/77/66/569307766.db2.gz XIZMWQMVUIHAJE-UHFFFAOYSA-N 1 0 434.562 3.604 50 5 IHBARO C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c([N+](=O)[O-])c2)C1 ZINC000008726076 569472197 /nfs/dbraw/zinc/47/21/97/569472197.db2.gz ADBANGOSUSAFQQ-OAHLLOKOSA-N 1 0 438.594 3.737 50 5 IHBARO COCCN(C[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1C)C(C)=O ZINC000245328723 569503952 /nfs/dbraw/zinc/50/39/52/569503952.db2.gz OXZHLFPYYRNLEK-XUZZJYLKSA-N 1 0 425.529 3.614 50 5 IHBARO COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2cccc(C)c2)c1C1CC[NH2+]CC1 ZINC000020940924 525469774 /nfs/dbraw/zinc/46/97/74/525469774.db2.gz OPFGNSVEEDDXHL-UHFFFAOYSA-N 1 0 435.484 3.817 50 5 IHBARO COc1ccc(NC(=O)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000033834180 556638598 /nfs/dbraw/zinc/63/85/98/556638598.db2.gz PSNZJLQSLBJKCF-DFFLPILJSA-N 1 0 441.484 3.990 50 5 IHBARO O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000024871189 557173566 /nfs/dbraw/zinc/17/35/66/557173566.db2.gz JYUYANMFTIUUHQ-FQEVSTJZSA-N 1 0 428.558 3.826 50 5 IHBARO CC[NH+](CC)[C@H](CNC(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2)Cc1ccccc1 ZINC000036394781 569096503 /nfs/dbraw/zinc/09/65/03/569096503.db2.gz BFAHEGXPSAPCCR-NEQMZLFVSA-N 1 0 439.512 3.544 50 5 IHBARO COc1ccccc1Nc1nc(NC[C@H](c2ccco2)[NH+]2CCCC2)nc(N)c1[N+](=O)[O-] ZINC000035681903 524649771 /nfs/dbraw/zinc/64/97/71/524649771.db2.gz BTVBDPANZYBMPH-OAHLLOKOSA-N 1 0 439.476 3.561 50 5 IHBARO C[N+](C)(CCOC(=O)[C@@](O)(c1ccccc1)C1CCCC1)COC(=O)c1cccc(F)c1 ZINC000098086594 557123287 /nfs/dbraw/zinc/12/32/87/557123287.db2.gz AQQJRMOBICZDRD-RUZDIDTESA-N 1 0 444.523 3.638 50 5 IHBARO CC(C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169677308 568989740 /nfs/dbraw/zinc/98/97/40/568989740.db2.gz JXVQTFCFHGFBLA-VWNXMTODSA-N 1 0 436.556 3.620 50 5 IHBARO CC[NH+](CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002408493 569300486 /nfs/dbraw/zinc/30/04/86/569300486.db2.gz ZELPWSOJRWOKDC-NRFANRHFSA-N 1 0 435.480 3.978 50 5 IHBARO O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000055529223 569363571 /nfs/dbraw/zinc/36/35/71/569363571.db2.gz KELYLWFDJYYPOJ-UHFFFAOYSA-N 1 0 446.507 3.935 50 5 IHBARO CC1(C)CC(NC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)CC(C)(C)[NH2+]1 ZINC000002799701 569421749 /nfs/dbraw/zinc/42/17/49/569421749.db2.gz KAKRZLUMORKIKW-UHFFFAOYSA-N 1 0 435.912 3.520 50 5 IHBARO O=[N+]([O-])c1ccc(-c2ncn(C[N@@H+]3CCC[C@H](c4nc(-c5cccc(F)c5)no4)C3)n2)cc1 ZINC000058161892 569449278 /nfs/dbraw/zinc/44/92/78/569449278.db2.gz ICXKTDGZXGQMGA-KRWDZBQOSA-N 1 0 449.446 3.880 50 5 IHBARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000016035744 556577703 /nfs/dbraw/zinc/57/77/03/556577703.db2.gz LXBPRGBFEOMIHY-WMZOPIPTSA-N 1 0 444.944 3.879 50 5 IHBARO Cc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000033729995 556627977 /nfs/dbraw/zinc/62/79/77/556627977.db2.gz LOVWLZVLDXRDAT-UHFFFAOYSA-N 1 0 445.523 3.863 50 5 IHBARO CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@H]2CC[N@@H+]3CCCC[C@@H]23)c([N+](=O)[O-])c1 ZINC000032932668 556675814 /nfs/dbraw/zinc/67/58/14/556675814.db2.gz MYVOQYYQDHJDSU-SFTDATJTSA-N 1 0 444.557 3.849 50 5 IHBARO C[NH+](C)CCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000011614626 557210743 /nfs/dbraw/zinc/21/07/43/557210743.db2.gz UFXUBPUQNXRGCO-NRFANRHFSA-N 1 0 443.459 3.961 50 5 IHBARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000016035743 568867459 /nfs/dbraw/zinc/86/74/59/568867459.db2.gz LXBPRGBFEOMIHY-FUHWJXTLSA-N 1 0 444.944 3.879 50 5 IHBARO CC(C)[C@H]([NH2+]C[C@@H](O)COCc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000036160371 568967453 /nfs/dbraw/zinc/96/74/53/568967453.db2.gz YYMADTVONDUUSN-UXHICEINSA-N 1 0 426.473 3.509 50 5 IHBARO COC(=O)[C@H](C)C[N@H+](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C1CC1 ZINC000096003605 569379175 /nfs/dbraw/zinc/37/91/75/569379175.db2.gz WHTKNHPUNLAHFL-MRXNPFEDSA-N 1 0 428.485 3.956 50 5 IHBARO O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H]([NH2+]CCCN1CCCC1=O)c1ccccc1 ZINC000009283082 569518766 /nfs/dbraw/zinc/51/87/66/569518766.db2.gz NHTHFYGGSRXLBL-FQEVSTJZSA-N 1 0 430.892 3.530 50 5 IHBARO CCOc1ccccc1NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1 ZINC000020941160 521552157 /nfs/dbraw/zinc/55/21/57/521552157.db2.gz LNEMVQUKEZYAQU-UHFFFAOYSA-N 1 0 435.484 3.899 50 5 IHBARO O=C(NCc1cccc(Cl)c1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1 ZINC000020941179 526717495 /nfs/dbraw/zinc/71/74/95/526717495.db2.gz PRXJTQLVGSSWCI-UHFFFAOYSA-N 1 0 439.903 3.831 50 5 IHBARO O=c1[nH]nc(-c2ccc(N3CCC([NH+]4CCCCC4)CC3)c([N+](=O)[O-])c2)c2ccccc12 ZINC000035984426 527446668 /nfs/dbraw/zinc/44/66/68/527446668.db2.gz FLINEJJSEZXYAL-UHFFFAOYSA-N 1 0 433.512 3.953 50 5 IHBARO CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@@H]2CC[N@@H+]3CCCC[C@@H]23)c([N+](=O)[O-])c1 ZINC000032932667 556675792 /nfs/dbraw/zinc/67/57/92/556675792.db2.gz MYVOQYYQDHJDSU-RTWAWAEBSA-N 1 0 444.557 3.849 50 5 IHBARO COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000010077066 569299330 /nfs/dbraw/zinc/29/93/30/569299330.db2.gz HAQVUGIMKMDKJV-UHFFFAOYSA-N 1 0 448.523 3.903 50 5 IHBARO CC[NH+](CC)CCN(C(=O)c1ccc([N+](=O)[O-])o1)c1nc2cc3c(cc2s1)OCCO3 ZINC000010066921 569577605 /nfs/dbraw/zinc/57/76/05/569577605.db2.gz WPOIRWVRBBHCHH-UHFFFAOYSA-N 1 0 446.485 3.557 50 5 IHBARO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(CCC[NH+](C)C)C3=O ZINC000010233145 569579517 /nfs/dbraw/zinc/57/95/17/569579517.db2.gz JOQUOMOKUYBJEZ-NRFANRHFSA-N 1 0 435.480 3.815 50 5 IHBARO CC[N@@H+]1CCC[C@H](Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])C1 ZINC000048325649 557066287 /nfs/dbraw/zinc/06/62/87/557066287.db2.gz ZIJUAIFXZPKIBD-KRWDZBQOSA-N 1 0 432.546 3.909 50 5 IHBARO O=[N+]([O-])c1cc(S(=O)(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)ccc1Cl ZINC000008867910 569480324 /nfs/dbraw/zinc/48/03/24/569480324.db2.gz HXGMTZWMLHUKLN-UHFFFAOYSA-N 1 0 439.965 3.523 50 5 IHBARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2nc3cc(Cl)ccc3c(=O)n2c1 ZINC000009475133 569539121 /nfs/dbraw/zinc/53/91/21/569539121.db2.gz UVZVNVGKVZLTRV-UHFFFAOYSA-N 1 0 446.938 3.896 50 5 IHBARO O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@H](c1cccc2ccccc21)[NH+]1CCCC1 ZINC000010335669 569581097 /nfs/dbraw/zinc/58/10/97/569581097.db2.gz GKNIJYWTSZEZCI-NRFANRHFSA-N 1 0 425.510 3.863 50 5 IHBARO COc1ccc([C@@H](CNC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)[NH+](C)C)cc1 ZINC000009339320 132230375 /nfs/dbraw/zinc/23/03/75/132230375.db2.gz GSBUKLWLEWWBEH-JOCHJYFZSA-N 1 0 426.517 3.626 50 5 IHBARO COc1ccc([N+](=O)[O-])cc1NC(=O)c1cnn(-c2cccc(F)c2)c1C1CC[NH2+]CC1 ZINC000020575060 525470056 /nfs/dbraw/zinc/47/00/56/525470056.db2.gz NNGGTADXNSKJFA-UHFFFAOYSA-N 1 0 439.447 3.648 50 5 IHBARO CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@H]2CCC[N@H+](CC)C2)c([N+](=O)[O-])c1 ZINC000048325715 557066199 /nfs/dbraw/zinc/06/61/99/557066199.db2.gz GRZWTUNWXKBIEY-KRWDZBQOSA-N 1 0 432.546 3.706 50 5 IHBARO O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NC(c1ccccc1)c1ccccc1 ZINC000034851933 568738452 /nfs/dbraw/zinc/73/84/52/568738452.db2.gz BSWIEQNRLZFPTR-UHFFFAOYSA-N 1 0 430.508 3.623 50 5 IHBARO COc1c2c(cc3c1[C@@H](C[C@H](O)c1ccc(Br)cc1)[N+](C)(C)CC3)OCO2 ZINC000001839098 568916321 /nfs/dbraw/zinc/91/63/21/568916321.db2.gz MNEMBLITWSCIAC-SJORKVTESA-N 1 0 435.338 3.984 50 5 biogenic IHBARO COc1ccccc1[C@H](CNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(C)cc2)n1)[NH+](C)C ZINC000170621888 569147751 /nfs/dbraw/zinc/14/77/51/569147751.db2.gz PXFTWWIUDGPWRJ-KRWDZBQOSA-N 1 0 437.504 3.742 50 5 IHBARO CC[NH+](CC)[C@@H](CNc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])c1ccccc1 ZINC000013031527 569307507 /nfs/dbraw/zinc/30/75/07/569307507.db2.gz UJJXYHMZZYKSHF-NRFANRHFSA-N 1 0 434.562 3.777 50 5 IHBARO C[C@@H](Nc1cc(N2CC[NH+](CCO)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000019418212 569319429 /nfs/dbraw/zinc/31/94/29/569319429.db2.gz UFWACGHASKRRJQ-OQOKOFKUSA-N 1 0 428.577 3.726 50 5 IHBARO O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000057247672 569430184 /nfs/dbraw/zinc/43/01/84/569430184.db2.gz NWSYAVTYFICFAI-UHFFFAOYSA-N 1 0 446.507 3.935 50 5 IHBARO COc1cc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000009934926 569573802 /nfs/dbraw/zinc/57/38/02/569573802.db2.gz CKDBEBGMZGCAQR-NRFANRHFSA-N 1 0 444.451 3.628 50 5 IHBARO C[N@H+](CCCNC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1)Cc1ccccc1 ZINC000020957800 522770486 /nfs/dbraw/zinc/77/04/86/522770486.db2.gz KYPVSIQKNQWVLJ-UHFFFAOYSA-N 1 0 436.468 3.692 50 5 IHBARO COc1ccccc1Nc1nc(NC[C@@H](c2ccco2)[NH+]2CCCC2)nc(N)c1[N+](=O)[O-] ZINC000035681902 524651379 /nfs/dbraw/zinc/65/13/79/524651379.db2.gz BTVBDPANZYBMPH-HNNXBMFYSA-N 1 0 439.476 3.561 50 5 IHBARO C[N@@H+]1CCN(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C2(CCCCC2)C1 ZINC000072308919 556568229 /nfs/dbraw/zinc/56/82/29/556568229.db2.gz HLNPUPDURJIPIO-UHFFFAOYSA-N 1 0 429.546 3.607 50 5 IHBARO C[NH+](C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008834893 569477925 /nfs/dbraw/zinc/47/79/25/569477925.db2.gz UYJMLOFRIIKCKI-IBGZPJMESA-N 1 0 441.871 3.852 50 5 IHBARO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000009119613 569503602 /nfs/dbraw/zinc/50/36/02/569503602.db2.gz NSWLXIPAZNVHTI-FQEVSTJZSA-N 1 0 448.545 3.611 50 5 IHBARO O=C(NC[C@H](c1cccc2ccccc21)[NH+]1CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000010333854 569581049 /nfs/dbraw/zinc/58/10/49/569581049.db2.gz XTGCGCDRHUFLAY-JOCHJYFZSA-N 1 0 432.480 3.640 50 5 IHBARO COc1cc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])cc1OC ZINC000024978292 557339984 /nfs/dbraw/zinc/33/99/84/557339984.db2.gz MYOBPEJFKIRLLZ-UHFFFAOYSA-N 1 0 433.892 3.660 50 5 IHBARO Cc1ccc(C(=O)C(C(=S)NCc2ccccc2)[n+]2cccc(CO)c2)cc1[N+](=O)[O-] ZINC000015953149 563020424 /nfs/dbraw/zinc/02/04/24/563020424.db2.gz ACROSYWKLRCRSZ-UHFFFAOYSA-O 1 0 436.513 3.684 50 5 IHBARO COc1c2c(cc3c1[C@@H](C[C@@H](O)c1ccc(Br)cc1)[N+](C)(C)CC3)OCO2 ZINC000001839100 568916428 /nfs/dbraw/zinc/91/64/28/568916428.db2.gz MNEMBLITWSCIAC-IAGOWNOFSA-N 1 0 435.338 3.984 50 5 biogenic IHBARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2nc3ccc(Cl)cc3c(=O)n2c1 ZINC000009475126 569539080 /nfs/dbraw/zinc/53/90/80/569539080.db2.gz ZZWSZELWJBCIEC-UHFFFAOYSA-N 1 0 446.938 3.896 50 5 IHBARO O=C(NC[C@@H](c1cccc2ccccc21)[NH+]1CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000010333859 569581039 /nfs/dbraw/zinc/58/10/39/569581039.db2.gz XTGCGCDRHUFLAY-QFIPXVFZSA-N 1 0 432.480 3.640 50 5 IHBARO CC(C)n1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020677608 519920982 /nfs/dbraw/zinc/92/09/82/519920982.db2.gz BGPKTWNQNGDBSG-UHFFFAOYSA-N 1 0 436.516 3.525 50 5 IHBARO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1ccc(OC)c(Cn2cc([N+](=O)[O-])cn2)c1 ZINC000032109696 568781479 /nfs/dbraw/zinc/78/14/79/568781479.db2.gz KKCYHNHNUZOMAW-QFIPXVFZSA-N 1 0 433.468 3.573 50 5 biogenic IHBARO CC(C)[C@H]([NH2+]C[C@H](O)COCc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1 ZINC000036160364 568967501 /nfs/dbraw/zinc/96/75/01/568967501.db2.gz YYMADTVONDUUSN-PMACEKPBSA-N 1 0 426.473 3.509 50 5 IHBARO O=C1OCCN1c1cc([N+](=O)[O-])ccc1N1CCC[N@H+](Cc2ccc(Cl)cc2)CC1 ZINC000078903676 569320244 /nfs/dbraw/zinc/32/02/44/569320244.db2.gz DFEIHXZWOCPLQA-UHFFFAOYSA-N 1 0 430.892 3.917 50 5 IHBARO CC1CCN(S(=O)(=O)c2ccc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c([N+](=O)[O-])c2)CC1 ZINC000008708446 569470665 /nfs/dbraw/zinc/47/06/65/569470665.db2.gz QGRBTXDACVCRJP-UHFFFAOYSA-N 1 0 438.594 3.737 50 5 IHBARO COc1ccc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000019355957 569318901 /nfs/dbraw/zinc/31/89/01/569318901.db2.gz UIWGRPNPJUZXRY-OAQYLSRUSA-N 1 0 444.451 3.819 50 5 IHBARO