smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(CCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CC[NH2+]CC2)CC1 ZINC000020575055 523903183 /nfs/dbraw/zinc/90/31/83/523903183.db2.gz GAUKRVWTMVWBLX-UHFFFAOYSA-N 1 1 441.536 1.225 50 5 IDBAMO Cc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[nH+]1 ZINC000015671256 568802346 /nfs/dbraw/zinc/80/23/46/568802346.db2.gz ZFRSGDWCGWONDZ-UHFFFAOYSA-N 1 1 432.506 1.804 50 5 IDBAMO NC(=O)CC[N@@H+](CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)Cc1ccccc1 ZINC000032858044 556434152 /nfs/dbraw/zinc/43/41/52/556434152.db2.gz BKUZGJWNBODVME-UHFFFAOYSA-N 1 1 425.489 1.621 50 5 IDBAMO O=C(N[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1CO)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000107367059 557535760 /nfs/dbraw/zinc/53/57/60/557535760.db2.gz BIEIUQDFFGXHKY-PXNSSMCTSA-N 1 1 436.472 1.788 50 5 IDBAMO O=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000025310215 568653017 /nfs/dbraw/zinc/65/30/17/568653017.db2.gz MEEGQCZROZNVFY-UHFFFAOYSA-N 1 1 441.440 1.867 50 5 IDBAMO CN(C)c1ccc(C(=O)NCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1[N+](=O)[O-] ZINC000040111558 569488874 /nfs/dbraw/zinc/48/88/74/569488874.db2.gz JECCFDLDJCTYEE-UHFFFAOYSA-N 1 1 425.489 1.978 50 5 IDBAMO CCN(CC)S(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CC[NH+](CC)CC2)c([N+](=O)[O-])c1 ZINC000032666639 556417678 /nfs/dbraw/zinc/41/76/78/556417678.db2.gz LNDQMBKOXYCUDV-HNNXBMFYSA-N 1 1 442.538 1.557 50 5 IDBAMO Cc1cccn2c1nc1c(cc(C(=O)N3CC[NH+](C)CC3)c(=N)n1Cc1ccco1)c2=O ZINC000008663646 557120978 /nfs/dbraw/zinc/12/09/78/557120978.db2.gz AGLYZAUVENWCIM-UHFFFAOYSA-N 1 1 432.484 1.466 50 5 IDBAMO C[C@@H]1C[NH+](C[C@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C[C@@H](C)O1 ZINC000025561384 568735634 /nfs/dbraw/zinc/73/56/34/568735634.db2.gz HDOREZNNQQLLOA-OAGGEKHMSA-N 1 1 443.522 1.228 50 5 IDBAMO CC(C)C[N@@H+](CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C[C@H](O)CN1CCOCC1 ZINC000036147704 568962518 /nfs/dbraw/zinc/96/25/18/568962518.db2.gz XVZVGNPJLULGRX-LJQANCHMSA-N 1 1 433.509 1.838 50 5 IDBAMO CCCC(=O)OC[C@@H](O)C[N@@H+](CCOC)CCc1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000036147572 568962554 /nfs/dbraw/zinc/96/25/54/568962554.db2.gz IVEVTBOSBOJITR-KRWDZBQOSA-N 1 1 436.465 1.840 50 5 IDBAMO CCc1cc(N2CC[NH+](CCN3CCNC3=O)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000058295050 569452487 /nfs/dbraw/zinc/45/24/87/569452487.db2.gz FNGVLMBUZIFEII-UHFFFAOYSA-N 1 1 425.493 1.761 50 5 IDBAMO C[C@H]1CN(c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])C[C@H](C)O1 ZINC000020480051 524675650 /nfs/dbraw/zinc/67/56/50/524675650.db2.gz NISOLURYZPRKDB-HOTGVXAUSA-N 1 1 427.509 1.903 50 5 IDBAMO C[C@@H]1C[C@H](C)C[N@H+](CCNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C1 ZINC000032935532 556678275 /nfs/dbraw/zinc/67/82/75/556678275.db2.gz KFHHNQSXGYARCI-CALCHBBNSA-N 1 1 439.582 1.921 50 5 IDBAMO C[C@@H]1CCC[N@@H+](C[C@@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1 ZINC000013126759 562984934 /nfs/dbraw/zinc/98/49/34/562984934.db2.gz GWHXNEACRWHVJR-HZPDHXFCSA-N 1 1 427.523 1.851 50 5 IDBAMO C[N@@H+](CCC(=O)Nc1cc([N+](=O)[O-])ccc1F)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000253430839 569267768 /nfs/dbraw/zinc/26/77/68/569267768.db2.gz OLSILJQMQXQNKW-HOTGVXAUSA-N 1 1 426.445 1.975 50 5 IDBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(Cc4ccccc4)C3=O)[C@H]2C1 ZINC000245329025 569503472 /nfs/dbraw/zinc/50/34/72/569503472.db2.gz WUUBSLFGDOAHAQ-XXBNENTESA-N 1 1 449.467 1.741 50 5 IDBAMO C[C@@H]1CN(c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])C[C@H](C)O1 ZINC000013810892 132354928 /nfs/dbraw/zinc/35/49/28/132354928.db2.gz NISOLURYZPRKDB-IYBDPMFKSA-N 1 1 427.509 1.903 50 5 IDBAMO CCN(CC)S(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CC[NH+](CC)CC2)c([N+](=O)[O-])c1 ZINC000032666638 556417531 /nfs/dbraw/zinc/41/75/31/556417531.db2.gz LNDQMBKOXYCUDV-OAHLLOKOSA-N 1 1 442.538 1.557 50 5 IDBAMO Cc1cccn2c1nc1c(cc(C(=O)N3CC[NH+](C)CC3)c(=N)n1Cc1cccnc1)c2=O ZINC000008659822 557120611 /nfs/dbraw/zinc/12/06/11/557120611.db2.gz JAXWKUHNZQOPOL-UHFFFAOYSA-N 1 1 443.511 1.268 50 5 IDBAMO C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2[N+](=O)[O-])CC1 ZINC000004143613 568781923 /nfs/dbraw/zinc/78/19/23/568781923.db2.gz IHEUTERGJCQAHB-UHFFFAOYSA-N 1 1 445.545 1.858 50 5 IDBAMO O=C(NCCC[NH+]1CCOCC1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1 ZINC000025180012 568646741 /nfs/dbraw/zinc/64/67/41/568646741.db2.gz KSQMHJLOMQZBEX-OBGWFSINSA-N 1 1 428.445 1.797 50 5 IDBAMO C[NH+]1CC[N+]2(CCN(c3cc4c(cc3[N+](=O)[O-])c(=O)c(C(=O)[O-])cn4C3CC3)CC2)CC1 ZINC000040234021 569496991 /nfs/dbraw/zinc/49/69/91/569496991.db2.gz PBQIKADARWCHCR-UHFFFAOYSA-O 1 1 442.496 1.525 50 5 IDBAMO CS(=O)(=O)N(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000013153739 562985601 /nfs/dbraw/zinc/98/56/01/562985601.db2.gz GRLNRPFUYSRVRX-UHFFFAOYSA-N 1 1 432.502 1.705 50 5 IDBAMO Cc1cccn2c1nc1c(cc(C(=O)N3CC[NH+](C)CC3)c(=N)n1C[C@@H]1CCCO1)c2=O ZINC000015228435 563017754 /nfs/dbraw/zinc/01/77/54/563017754.db2.gz LNOLBRCJJVDDCL-INIZCTEOSA-N 1 1 436.516 1.004 50 5 IDBAMO O=C(NN1CC[NH+](Cc2ccccc2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000025326790 563027352 /nfs/dbraw/zinc/02/73/52/563027352.db2.gz YEWRLZVIBBLJEO-UHFFFAOYSA-N 1 1 425.489 1.894 50 5 IDBAMO O=[N+]([O-])c1c2nonc2c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1NCCO ZINC000058121446 563143407 /nfs/dbraw/zinc/14/34/07/563143407.db2.gz ZGOHIWSDVBOJMF-UHFFFAOYSA-N 1 1 442.432 1.586 50 5 IDBAMO CC(C)C[N@@H+](CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C[C@@H](O)CN1CCOCC1 ZINC000036147707 568962520 /nfs/dbraw/zinc/96/25/20/568962520.db2.gz XVZVGNPJLULGRX-IBGZPJMESA-N 1 1 433.509 1.838 50 5 IDBAMO Cc1[nH+]c(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c2n1CCCC2 ZINC000095443234 569366816 /nfs/dbraw/zinc/36/68/16/569366816.db2.gz KQWAMIPPVFCTAO-UHFFFAOYSA-N 1 1 448.549 1.984 50 5 IDBAMO CC1CCN(S(=O)(=O)c2ccc(NC3CC[NH+](CC(N)=O)CC3)c([N+](=O)[O-])c2)CC1 ZINC000012522744 521032637 /nfs/dbraw/zinc/03/26/37/521032637.db2.gz PICYUDBYPSOKSZ-UHFFFAOYSA-N 1 1 439.538 1.377 50 5 IDBAMO COc1ccc(NC(=O)[C@H](C)N2CCN(c3cc[nH+]c(N(C)C)n3)CC2)c([N+](=O)[O-])c1 ZINC000072292479 556501411 /nfs/dbraw/zinc/50/14/11/556501411.db2.gz XDJYDDMHMLIMLU-AWEZNQCLSA-N 1 1 429.481 1.609 50 5 IDBAMO C[C@H]1CCC[N@@H+](C[C@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1 ZINC000008156432 562949089 /nfs/dbraw/zinc/94/90/89/562949089.db2.gz GWHXNEACRWHVJR-HOTGVXAUSA-N 1 1 427.523 1.851 50 5 IDBAMO Cc1cccn2c1nc1c(cc(C(=O)N3CC[NH+](C)CC3)c(=N)n1C[C@H]1CCCO1)c2=O ZINC000015228436 563017780 /nfs/dbraw/zinc/01/77/80/563017780.db2.gz LNOLBRCJJVDDCL-MRXNPFEDSA-N 1 1 436.516 1.004 50 5 IDBAMO Cc1nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc(N2CCOCC2)[nH+]1 ZINC000015838393 568844518 /nfs/dbraw/zinc/84/45/18/568844518.db2.gz UJPSMQIHOQERQX-UHFFFAOYSA-N 1 1 448.505 1.041 50 5 IDBAMO C[C@@H]1C[NH+](C[C@@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C[C@@H](C)O1 ZINC000013147676 569311892 /nfs/dbraw/zinc/31/18/92/569311892.db2.gz HDOREZNNQQLLOA-BZUAXINKSA-N 1 1 443.522 1.228 50 5 IDBAMO CCOC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCC[NH+]2CCOCC2)c1=N ZINC000004318522 555986480 /nfs/dbraw/zinc/98/64/80/555986480.db2.gz HXGOTHFXGDGFSH-UHFFFAOYSA-N 1 1 425.489 1.336 50 5 IDBAMO O=C(N[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1CO)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000107367061 557535751 /nfs/dbraw/zinc/53/57/51/557535751.db2.gz BIEIUQDFFGXHKY-XLIONFOSSA-N 1 1 436.472 1.788 50 5 IDBAMO CC[NH+]1CCN(C(=O)c2n[nH]c3c2CN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC3)CC1 ZINC000034797223 568738286 /nfs/dbraw/zinc/73/82/86/568738286.db2.gz URWHJSYSSMUPHK-UHFFFAOYSA-N 1 1 426.477 1.223 50 5 IDBAMO CC[NH+]1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1 ZINC000016361054 568878583 /nfs/dbraw/zinc/87/85/83/568878583.db2.gz HWSPIEWREQPGOG-UHFFFAOYSA-N 1 1 432.502 1.954 50 5 IDBAMO CNS(=O)(=O)c1ccc(NC[C@H](c2cccs2)N2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000013040030 569307614 /nfs/dbraw/zinc/30/76/14/569307614.db2.gz JDFOYFXENJQSQH-QGZVFWFLSA-N 1 1 439.563 1.965 50 5 IDBAMO O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)cc1Sc1nnnn1-c1ccccc1 ZINC000019954463 569332346 /nfs/dbraw/zinc/33/23/46/569332346.db2.gz FHBRSZQAIKPQBO-UHFFFAOYSA-N 1 1 427.490 1.836 50 5 IDBAMO C[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)n2)C[C@@H](C)O1 ZINC000057456731 569435350 /nfs/dbraw/zinc/43/53/50/569435350.db2.gz AXSLYFJCYUFESI-HZPDHXFCSA-N 1 1 427.509 1.903 50 5 IDBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(Cc4ccccc4)C3=O)[C@H]2C1 ZINC000245328711 569503445 /nfs/dbraw/zinc/50/34/45/569503445.db2.gz WUUBSLFGDOAHAQ-AUSIDOKSSA-N 1 1 449.467 1.741 50 5 IDBAMO C[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)n2)C[C@H](C)O1 ZINC000013769701 132354383 /nfs/dbraw/zinc/35/43/83/132354383.db2.gz AXSLYFJCYUFESI-IYBDPMFKSA-N 1 1 427.509 1.903 50 5 IDBAMO Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)n1 ZINC000012446650 525581045 /nfs/dbraw/zinc/58/10/45/525581045.db2.gz FAICOUUXIAATNQ-UHFFFAOYSA-N 1 1 441.448 1.293 50 5 IDBAMO Cc1nn(CC(=O)Nc2ccc(F)c(NC(=O)CC[NH+]3CCOCC3)c2)c(C)c1[N+](=O)[O-] ZINC000032935175 526268563 /nfs/dbraw/zinc/26/85/63/526268563.db2.gz CAVYWBSDTLHLKE-UHFFFAOYSA-N 1 1 448.455 1.847 50 5 IDBAMO C[C@H]1CCC[N@@H+](C[C@@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1 ZINC000013126765 562984940 /nfs/dbraw/zinc/98/49/40/562984940.db2.gz GWHXNEACRWHVJR-JKSUJKDBSA-N 1 1 427.523 1.851 50 5 IDBAMO CCCC(=O)OC[C@H](O)C[N@@H+](CCOC)CCc1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000036147569 568962515 /nfs/dbraw/zinc/96/25/15/568962515.db2.gz IVEVTBOSBOJITR-QGZVFWFLSA-N 1 1 436.465 1.840 50 5 IDBAMO C[C@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](Cc4ccccc4)CC3)n2)C[C@H](C)O1 ZINC000057456729 569435327 /nfs/dbraw/zinc/43/53/27/569435327.db2.gz AXSLYFJCYUFESI-HOTGVXAUSA-N 1 1 427.509 1.903 50 5 IDBAMO C[C@@H]1CN(c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1 ZINC000020480047 525074882 /nfs/dbraw/zinc/07/48/82/525074882.db2.gz NISOLURYZPRKDB-HZPDHXFCSA-N 1 1 427.509 1.903 50 5 IDBAMO CC1CCC(NS(=O)(=O)c2ccc(N3CC[NH+](CCO)CC3)c([N+](=O)[O-])c2)CC1 ZINC000015209371 568732193 /nfs/dbraw/zinc/73/21/93/568732193.db2.gz GYKPMGPHJRKFHO-UHFFFAOYSA-N 1 1 426.539 1.566 50 5 IDBAMO O=C(N[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1CO)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000084535867 568798624 /nfs/dbraw/zinc/79/86/24/568798624.db2.gz BIEIUQDFFGXHKY-YLJYHZDGSA-N 1 1 436.472 1.788 50 5 IDBAMO CC[NH+]1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000016361163 568878580 /nfs/dbraw/zinc/87/85/80/568878580.db2.gz CMXGQBMXAMOOGC-UHFFFAOYSA-N 1 1 432.502 1.954 50 5 IDBAMO CC(C)C[N@@H+](CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C[C@@H](O)CN1CCOCC1 ZINC000036147585 568962552 /nfs/dbraw/zinc/96/25/52/568962552.db2.gz HXQVCKIXXALMQV-IBGZPJMESA-N 1 1 433.509 1.838 50 5 IDBAMO CC(C)(C)OC(=O)N1CC[NH+](CCCNc2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1 ZINC000036391580 569098010 /nfs/dbraw/zinc/09/80/10/569098010.db2.gz RNBFJGNFIWLNGP-UHFFFAOYSA-N 1 1 432.481 1.957 50 5 IDBAMO COc1cc(C(=O)NCCC[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1OC ZINC000030643791 569445562 /nfs/dbraw/zinc/44/55/62/569445562.db2.gz AJFJJLFGYSZWDQ-UHFFFAOYSA-N 1 1 430.465 1.344 50 5 IDBAMO O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000058159147 569448856 /nfs/dbraw/zinc/44/88/56/569448856.db2.gz VKDMATXKVJNHRF-UHFFFAOYSA-N 1 1 446.529 1.938 50 5 IDBAMO CCN1CCN(c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])CC1 ZINC000004305995 132271444 /nfs/dbraw/zinc/27/14/44/132271444.db2.gz NDJRECHYTIGUJV-UHFFFAOYSA-N 1 1 426.525 1.431 50 5 IDBAMO C[N@@H+]1CC=C(c2noc(CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)CC1 ZINC000020467436 523748511 /nfs/dbraw/zinc/74/85/11/523748511.db2.gz ATMCCNCBYKKZJO-UHFFFAOYSA-N 1 1 426.477 1.978 50 5 IDBAMO C[C@@H]1CCC[N@@H+](C[C@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1 ZINC000008156431 562949074 /nfs/dbraw/zinc/94/90/74/562949074.db2.gz GWHXNEACRWHVJR-CVEARBPZSA-N 1 1 427.523 1.851 50 5 IDBAMO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000055202278 563142485 /nfs/dbraw/zinc/14/24/85/563142485.db2.gz FNEJZMABDUCNBN-UHFFFAOYSA-N 1 1 446.529 1.938 50 5 IDBAMO C[C@@H]1C[N@@H+](C[C@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000013147678 569311883 /nfs/dbraw/zinc/31/18/83/569311883.db2.gz HDOREZNNQQLLOA-XHSDSOJGSA-N 1 1 443.522 1.228 50 5 IDBAMO C[C@@H]1C[N@H+](C[C@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000013147678 569311885 /nfs/dbraw/zinc/31/18/85/569311885.db2.gz HDOREZNNQQLLOA-XHSDSOJGSA-N 1 1 443.522 1.228 50 5 IDBAMO CN(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1nc2ccccn2c(=O)c1[N+](=O)[O-] ZINC000012822875 522439210 /nfs/dbraw/zinc/43/92/10/522439210.db2.gz IZSBQMRQGQERNK-UHFFFAOYSA-N 1 1 436.472 1.383 50 5 IDBAMO CCOC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CCC[NH+]2CCOCC2)c1=N ZINC000001160257 555661519 /nfs/dbraw/zinc/66/15/19/555661519.db2.gz MHLSFYHVAYWZBY-UHFFFAOYSA-N 1 1 425.489 1.336 50 5 IDBAMO C[NH+]1CCN(C(=O)C2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)CC1 ZINC000032928211 556656613 /nfs/dbraw/zinc/65/66/13/556656613.db2.gz OTVCVBRRHJLQBS-UHFFFAOYSA-N 1 1 445.520 1.058 50 5 IDBAMO Cc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[nH+]1 ZINC000015838390 568844381 /nfs/dbraw/zinc/84/43/81/568844381.db2.gz DADAFRUJBDQOJM-UHFFFAOYSA-N 1 1 432.506 1.804 50 5 IDBAMO CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCOC)C3=O)[C@@H]2C1 ZINC000017028524 569171170 /nfs/dbraw/zinc/17/11/70/569171170.db2.gz JTTPYSVJXJKWNC-JXFKEZNVSA-N 1 1 431.449 1.213 50 5 IDBAMO COc1ccc(NC(=O)[C@@H](C)N2CCN(c3cc[nH+]c(N(C)C)n3)CC2)c([N+](=O)[O-])c1 ZINC000072292480 556501431 /nfs/dbraw/zinc/50/14/31/556501431.db2.gz XDJYDDMHMLIMLU-CQSZACIVSA-N 1 1 429.481 1.609 50 5 IDBAMO Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1 ZINC000095462064 569370050 /nfs/dbraw/zinc/37/00/50/569370050.db2.gz TVQGZZLXLYCOJT-UHFFFAOYSA-N 1 1 433.914 1.404 50 5 IDBAMO O=C(N[C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1CO)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000084535869 568798526 /nfs/dbraw/zinc/79/85/26/568798526.db2.gz BIEIUQDFFGXHKY-FXAWDEMLSA-N 1 1 436.472 1.788 50 5 IDBAMO Cc1nc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc(N2CCOCC2)[nH+]1 ZINC000015671305 568802562 /nfs/dbraw/zinc/80/25/62/568802562.db2.gz CZZPKGUZCMKUQR-UHFFFAOYSA-N 1 1 448.505 1.041 50 5 IDBAMO CC[NH+]1CCN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000016345970 568877339 /nfs/dbraw/zinc/87/73/39/568877339.db2.gz WPAXFILYGOMYRJ-UHFFFAOYSA-N 1 1 432.502 1.954 50 5 IDBAMO CC(C)C[N@@H+](CCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C[C@H](O)CN1CCOCC1 ZINC000036147582 568962496 /nfs/dbraw/zinc/96/24/96/568962496.db2.gz HXQVCKIXXALMQV-LJQANCHMSA-N 1 1 433.509 1.838 50 5 IDBAMO C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000013147677 569311898 /nfs/dbraw/zinc/31/18/98/569311898.db2.gz HDOREZNNQQLLOA-OWCLPIDISA-N 1 1 443.522 1.228 50 5 IDBAMO C[C@@H]1C[N@H+](C[C@@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000013147677 569311899 /nfs/dbraw/zinc/31/18/99/569311899.db2.gz HDOREZNNQQLLOA-OWCLPIDISA-N 1 1 443.522 1.228 50 5 IDBAMO COc1ccc(OC)c(Nc2nc(NCCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])c1 ZINC000020267712 569358523 /nfs/dbraw/zinc/35/85/23/569358523.db2.gz JNKIULTVEXNDCY-UHFFFAOYSA-N 1 1 433.469 1.862 50 5 IDBAMO CC[NH+]1CCN(C(=O)Cn2c3ccccc3c(=O)n(-c3cccc([N+](=O)[O-])c3)c2=O)CC1 ZINC000096317823 569392319 /nfs/dbraw/zinc/39/23/19/569392319.db2.gz OQAMHEGKVNYRPT-UHFFFAOYSA-N 1 1 437.456 1.225 50 5 IDBAMO CC[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)CC1 ZINC000005100427 132275070 /nfs/dbraw/zinc/27/50/70/132275070.db2.gz QZSGEBARJRNXBW-UHFFFAOYSA-N 1 1 426.525 1.431 50 5 IDBAMO CNS(=O)(=O)c1ccc(NC[C@@H](c2cccs2)N2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000013040031 569307638 /nfs/dbraw/zinc/30/76/38/569307638.db2.gz JDFOYFXENJQSQH-KRWDZBQOSA-N 1 1 439.563 1.965 50 5 IDBAMO O=C(CC[NH+]1CCOCC1)Nc1cccc(CNC(=O)COc2cccc([N+](=O)[O-])c2)c1 ZINC000040156825 569494147 /nfs/dbraw/zinc/49/41/47/569494147.db2.gz ZNVVGDLWFUIXNA-UHFFFAOYSA-N 1 1 442.472 1.951 50 5 IDBAMO