smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009090412 132302615 /nfs/dbraw/zinc/30/26/15/132302615.db2.gz GRFNCMCJJARKOB-UNMCSNQZSA-N 1 1 434.540 4.342 50 5 IIBAMO CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CC[NH+](CC)CC2)cc1[N+](=O)[O-] ZINC000012858578 520919201 /nfs/dbraw/zinc/91/92/01/520919201.db2.gz HVKAEFGJZFITTE-UHFFFAOYSA-N 1 1 432.908 4.041 50 5 IIBAMO Cc1ccc(C(=O)Nc2cc(NC(=O)C[N@H+]3CCCC[C@@H]3C)ccc2F)cc1[N+](=O)[O-] ZINC000032931690 556674859 /nfs/dbraw/zinc/67/48/59/556674859.db2.gz RRNWDJSHZYDHLZ-HNNXBMFYSA-N 1 1 428.464 4.108 50 5 IIBAMO Cc1ccc(C(=O)Nc2cc(NC(=O)C[N@@H+]3CCCC[C@@H]3C)ccc2F)cc1[N+](=O)[O-] ZINC000032931690 556674860 /nfs/dbraw/zinc/67/48/60/556674860.db2.gz RRNWDJSHZYDHLZ-HNNXBMFYSA-N 1 1 428.464 4.108 50 5 IIBAMO Cc1ccc(-c2csc(NC(=O)c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)n2)cc1 ZINC000014376225 557336906 /nfs/dbraw/zinc/33/69/06/557336906.db2.gz XAWCDVXBLMKEQT-UHFFFAOYSA-N 1 1 437.525 4.031 50 5 IIBAMO CC(=O)N(CC(C)C)C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(F)c1 ZINC000245328322 569503816 /nfs/dbraw/zinc/50/38/16/569503816.db2.gz NCEAVTNSZSCJEN-GMAHTHKFSA-N 1 1 427.520 4.454 50 5 IIBAMO O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCC[N@H+](Cc2ccc(Cl)cc2)CC1 ZINC000023182664 557044290 /nfs/dbraw/zinc/04/42/90/557044290.db2.gz CZVXIVWXUBQFQX-UHFFFAOYSA-N 1 1 442.947 4.197 50 5 IIBAMO O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCC[N@@H+](Cc2ccc(Cl)cc2)CC1 ZINC000023182664 557044294 /nfs/dbraw/zinc/04/42/94/557044294.db2.gz CZVXIVWXUBQFQX-UHFFFAOYSA-N 1 1 442.947 4.197 50 5 IIBAMO O=[N+]([O-])c1cccc(OC[C@@H](O)C[N@@H+]2CCC[C@@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 ZINC000078970059 569321043 /nfs/dbraw/zinc/32/10/43/569321043.db2.gz AVYUXWLJBFZLIZ-HRAATJIYSA-N 1 1 442.903 4.215 50 5 IIBAMO O=[N+]([O-])c1cccc(OC[C@@H](O)C[N@H+]2CCC[C@@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 ZINC000078970059 569321044 /nfs/dbraw/zinc/32/10/44/569321044.db2.gz AVYUXWLJBFZLIZ-HRAATJIYSA-N 1 1 442.903 4.215 50 5 IIBAMO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc([N+](=O)[O-])cc4C)o2)N3)C1 ZINC000002785203 569421188 /nfs/dbraw/zinc/42/11/88/569421188.db2.gz SDURSGHJSODHDZ-HXUWFJFHSA-N 1 1 438.509 4.457 50 5 IIBAMO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000013059116 132343737 /nfs/dbraw/zinc/34/37/37/132343737.db2.gz CWBBVIFUXMBODQ-UHFFFAOYSA-N 1 1 429.826 4.468 50 5 IIBAMO COc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000019606443 569322940 /nfs/dbraw/zinc/32/29/40/569322940.db2.gz LPCDWXXCXBWRHP-UHFFFAOYSA-N 1 1 448.479 4.423 50 5 IIBAMO O=C(COc1ccc([N+](=O)[O-])cc1)NC1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000095394255 569363581 /nfs/dbraw/zinc/36/35/81/569363581.db2.gz XAGBOZOAVJSNPF-UHFFFAOYSA-N 1 1 438.311 4.061 50 5 IIBAMO CCOc1cc(C(=O)NCc2ccc(C[N@H+]3CCCC[C@@H]3C)cc2)c([N+](=O)[O-])cc1OC ZINC000046798960 557512668 /nfs/dbraw/zinc/51/26/68/557512668.db2.gz OLDVIYXMXIOXSE-KRWDZBQOSA-N 1 1 441.528 4.307 50 5 IIBAMO O=c1c([N+](=O)[O-])c(N2CC[NH+](Cc3ccccc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000019807907 569329823 /nfs/dbraw/zinc/32/98/23/569329823.db2.gz WPGVTLHKHDVJES-UHFFFAOYSA-N 1 1 440.503 4.221 50 5 IIBAMO Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000020052168 569332869 /nfs/dbraw/zinc/33/28/69/569332869.db2.gz OXTCIQYDHKSVIS-UHFFFAOYSA-N 1 1 439.519 4.097 50 5 IIBAMO CC[NH+]1CCN(C(=O)C[C@@H](c2c[nH]c3ccc(Cl)cc32)c2ccccc2[N+](=O)[O-])CC1 ZINC000096275209 569388327 /nfs/dbraw/zinc/38/83/27/569388327.db2.gz NGPORNBJORHAHV-GOSISDBHSA-N 1 1 440.931 4.416 50 5 IIBAMO CC[NH+]1CCN(C(=O)C[C@@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cc(C)ccc2F)CC1 ZINC000096290805 569391051 /nfs/dbraw/zinc/39/10/51/569391051.db2.gz SZSYIZANBCSSLA-GOSISDBHSA-N 1 1 438.503 4.210 50 5 IIBAMO O=[N+]([O-])c1cc(-c2noc(-c3ccccn3)n2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000020894463 527325386 /nfs/dbraw/zinc/32/53/86/527325386.db2.gz OGVVEAGYHGXDRI-UHFFFAOYSA-N 1 1 442.479 4.029 50 5 IIBAMO O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019644456 569325013 /nfs/dbraw/zinc/32/50/13/569325013.db2.gz ZNZDFRDFBBMKFS-UHFFFAOYSA-N 1 1 446.463 4.050 50 5 IIBAMO CC[NH+]1CCN(C(=O)C[C@H](CCc2ccccc2)c2c[nH]c3ccc([N+](=O)[O-])cc32)CC1 ZINC000096275224 569388268 /nfs/dbraw/zinc/38/82/68/569388268.db2.gz CRMAZSPORYUVCB-FQEVSTJZSA-N 1 1 434.540 4.347 50 5 IIBAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 ZINC000009235291 569514067 /nfs/dbraw/zinc/51/40/67/569514067.db2.gz ZYLRAWRWBDTNBO-SFHVURJKSA-N 1 1 444.900 4.412 50 5 IIBAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 ZINC000009235291 569514068 /nfs/dbraw/zinc/51/40/68/569514068.db2.gz ZYLRAWRWBDTNBO-SFHVURJKSA-N 1 1 444.900 4.412 50 5 IIBAMO O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@H]3[C@H]3CCC[N@H+]3Cc3ccccc3)n2)c1 ZINC000070017092 569528638 /nfs/dbraw/zinc/52/86/38/569528638.db2.gz VLUQRVXTTYLSGB-YADHBBJMSA-N 1 1 433.512 4.274 50 5 IIBAMO Cc1ccc(NC(=O)[C@@H]([NH2+]C[C@@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012599899 525198053 /nfs/dbraw/zinc/19/80/53/525198053.db2.gz KISILZSJGINQGN-JPYJTQIMSA-N 1 1 433.464 4.013 50 5 IIBAMO O=C(Nc1ccc(N2CCC[N@H+](Cc3cccc([N+](=O)[O-])c3)CC2)nc1)c1ccccc1F ZINC000034681716 557848417 /nfs/dbraw/zinc/84/84/17/557848417.db2.gz GFMUTSGJQWXRRV-UHFFFAOYSA-N 1 1 449.486 4.094 50 5 IIBAMO CCCC(=O)N(c1ccc(OC)c(OC)c1)C1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000037559646 569200976 /nfs/dbraw/zinc/20/09/76/569200976.db2.gz PISFVUBHJGDNOK-UHFFFAOYSA-N 1 1 441.528 4.410 50 5 IIBAMO O=c1c2ccccc2c(=O)c2c3[nH]c4ccccc4oc3cc(NCC[NH+]3CCCC3)c12 ZINC000008964817 569491282 /nfs/dbraw/zinc/49/12/82/569491282.db2.gz MEWDVTBNEJPOBT-UHFFFAOYSA-N 1 1 425.488 4.449 50 5 biogenic IIBAMO C[C@H](NC(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000012522056 525218076 /nfs/dbraw/zinc/21/80/76/525218076.db2.gz AWWKFLKFVUKGRP-ZDUSSCGKSA-N 1 1 437.327 4.144 50 5 IIBAMO O=[N+]([O-])c1cc(-c2noc(-c3cccnc3)n2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000020894365 527324832 /nfs/dbraw/zinc/32/48/32/527324832.db2.gz PICGSWAGDIQUEL-UHFFFAOYSA-N 1 1 442.479 4.029 50 5 IIBAMO COc1cccc([C@H]2C[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740274 555883273 /nfs/dbraw/zinc/88/32/73/555883273.db2.gz XJDZFVMVURPDTA-WIOPSUGQSA-N 1 1 439.556 4.324 50 5 IIBAMO CCOc1cc(C(=O)NCc2ccc(C[N@H+]3CCCC[C@H]3C)cc2)c([N+](=O)[O-])cc1OC ZINC000046798963 557512751 /nfs/dbraw/zinc/51/27/51/557512751.db2.gz OLDVIYXMXIOXSE-QGZVFWFLSA-N 1 1 441.528 4.307 50 5 IIBAMO O=C(Nc1ccc(N2CCC[N@H+](Cc3cccc([N+](=O)[O-])c3)CC2)nc1)c1ccc(F)cc1 ZINC000034681649 557848438 /nfs/dbraw/zinc/84/84/38/557848438.db2.gz RKXLQIXVAZQTAU-UHFFFAOYSA-N 1 1 449.486 4.094 50 5 IIBAMO COc1cccc([C@@H]2C[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@H]2CN(CC(C)C)C(C)=O)c1 ZINC000253389956 569264236 /nfs/dbraw/zinc/26/42/36/569264236.db2.gz XJDZFVMVURPDTA-DHLKQENFSA-N 1 1 439.556 4.324 50 5 IIBAMO C[C@H](NC(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000012735769 525216840 /nfs/dbraw/zinc/21/68/40/525216840.db2.gz CSPABRNAMFNFAJ-ZDUSSCGKSA-N 1 1 437.327 4.144 50 5 IIBAMO Cc1cccc(C[NH+](CCC(=O)Nc2ccc([N+](=O)[O-])cc2C)Cc2cccc(C)n2)n1 ZINC000079052036 569323400 /nfs/dbraw/zinc/32/34/00/569323400.db2.gz ZAYQUCGVJVGNSM-UHFFFAOYSA-N 1 1 433.512 4.341 50 5 IIBAMO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000252508737 569188519 /nfs/dbraw/zinc/18/85/19/569188519.db2.gz XSBCQNRQRXEJMI-QAPCUYQASA-N 1 1 430.302 4.114 50 5 IIBAMO Cc1ccc(NS(=O)(=O)c2ccc(NC[C@H]3CC[N@H+](C(C)C)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000058161595 569449154 /nfs/dbraw/zinc/44/91/54/569449154.db2.gz IQZRWQBIZVVSEL-GOSISDBHSA-N 1 1 446.573 4.155 50 5 IIBAMO O=C(C[N@@H+](Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012877869 526698732 /nfs/dbraw/zinc/69/87/32/526698732.db2.gz QOVCAUXMPURDMJ-UHFFFAOYSA-N 1 1 431.876 4.360 50 5 IIBAMO O=C(Nc1ccc(N2CCC[N@H+](Cc3cccc([N+](=O)[O-])c3)CC2)nc1)C1CCCCC1 ZINC000034681961 557848453 /nfs/dbraw/zinc/84/84/53/557848453.db2.gz ZAWJPKSNVAGRJC-UHFFFAOYSA-N 1 1 437.544 4.221 50 5 IIBAMO COc1cccc([C@H]2C[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740275 568737783 /nfs/dbraw/zinc/73/77/83/568737783.db2.gz XJDZFVMVURPDTA-RCZVLFRGSA-N 1 1 439.556 4.324 50 5 IIBAMO O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)no2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000015833867 568842401 /nfs/dbraw/zinc/84/24/01/568842401.db2.gz XAESINZHOSYPIE-UHFFFAOYSA-N 1 1 442.479 4.029 50 5 IIBAMO CC[NH+]1CCN(C(=O)C[C@@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(Cl)cc2)CC1 ZINC000096278500 569389075 /nfs/dbraw/zinc/38/90/75/569389075.db2.gz OAZKAVVOGKYWQS-LJQANCHMSA-N 1 1 440.931 4.416 50 5 IIBAMO COc1cc(C[N@H+](C)[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F ZINC000008684966 562962311 /nfs/dbraw/zinc/96/23/11/562962311.db2.gz HNZJOXPOTZEPRX-LLVKDONJSA-N 1 1 443.834 4.317 50 5 IIBAMO COc1cc(C[N@@H+](C)[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F ZINC000008684966 562962313 /nfs/dbraw/zinc/96/23/13/562962313.db2.gz HNZJOXPOTZEPRX-LLVKDONJSA-N 1 1 443.834 4.317 50 5 IIBAMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000053151164 563141029 /nfs/dbraw/zinc/14/10/29/563141029.db2.gz SFSBGPFLICSJSQ-UHFFFAOYSA-N 1 1 440.887 4.416 50 5 IIBAMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccccc1[N+](=O)[O-] ZINC000095483165 563180611 /nfs/dbraw/zinc/18/06/11/563180611.db2.gz OWNDZZWBAJLOHP-UHFFFAOYSA-N 1 1 434.471 4.308 50 5 IIBAMO O=[N+]([O-])c1cccc(OC[C@H](O)C[N@@H+]2CCC[C@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 ZINC000239539258 569139590 /nfs/dbraw/zinc/13/95/90/569139590.db2.gz AVYUXWLJBFZLIZ-IERDGZPVSA-N 1 1 442.903 4.215 50 5 IIBAMO O=[N+]([O-])c1cccc(OC[C@H](O)C[N@H+]2CCC[C@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 ZINC000239539258 569139592 /nfs/dbraw/zinc/13/95/92/569139592.db2.gz AVYUXWLJBFZLIZ-IERDGZPVSA-N 1 1 442.903 4.215 50 5 IIBAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 ZINC000009300996 569520701 /nfs/dbraw/zinc/52/07/01/569520701.db2.gz PNUZXEFYCZXCBH-GOSISDBHSA-N 1 1 444.900 4.412 50 5 IIBAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 ZINC000009300996 569520702 /nfs/dbraw/zinc/52/07/02/569520702.db2.gz PNUZXEFYCZXCBH-GOSISDBHSA-N 1 1 444.900 4.412 50 5 IIBAMO COc1cccc([C@@H]2C[N@@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@@H]2CN(CC(C)C)C(C)=O)c1 ZINC000106610968 557530382 /nfs/dbraw/zinc/53/03/82/557530382.db2.gz XJDZFVMVURPDTA-RDGATRHJSA-N 1 1 439.556 4.324 50 5 IIBAMO COc1ccc(NC(=O)c2ccc(N3CC[NH+](Cc4ccccc4)CC3)c([N+](=O)[O-])c2)cc1 ZINC000055455822 569405748 /nfs/dbraw/zinc/40/57/48/569405748.db2.gz CVNNWHSKOUUNBC-UHFFFAOYSA-N 1 1 446.507 4.178 50 5 IIBAMO CCOc1cc(C(=O)NC[C@@H](c2ccccc2Cl)[NH+]2CCCC2)c([N+](=O)[O-])cc1OC ZINC000012785275 520662877 /nfs/dbraw/zinc/66/28/77/520662877.db2.gz YOADPZXNIHAUNS-IBGZPJMESA-N 1 1 447.919 4.222 50 5 IIBAMO Cc1ccc(C[N@@H+]2CCCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)cc1 ZINC000012527486 524447767 /nfs/dbraw/zinc/44/77/67/524447767.db2.gz PHISKXMQTAZGDW-UHFFFAOYSA-N 1 1 439.559 4.198 50 5 IIBAMO Cc1ccc(C[N@H+]2CCCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)cc1 ZINC000012527486 524447774 /nfs/dbraw/zinc/44/77/74/524447774.db2.gz PHISKXMQTAZGDW-UHFFFAOYSA-N 1 1 439.559 4.198 50 5 IIBAMO Cc1ccc(NC(=O)[C@@H]([NH2+]C[C@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012599902 525196599 /nfs/dbraw/zinc/19/65/99/525196599.db2.gz KISILZSJGINQGN-MBSDFSHPSA-N 1 1 433.464 4.013 50 5 IIBAMO O=C(Nc1ccc(N2CCC[N@H+](Cc3ccccc3[N+](=O)[O-])CC2)nc1)c1ccc(F)cc1 ZINC000034681659 557848430 /nfs/dbraw/zinc/84/84/30/557848430.db2.gz DHWFWJWSVSALKT-UHFFFAOYSA-N 1 1 449.486 4.094 50 5 IIBAMO CC(=O)N(CC(C)C)C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(F)c1 ZINC000034740448 568737765 /nfs/dbraw/zinc/73/77/65/568737765.db2.gz NCEAVTNSZSCJEN-JTHBVZDNSA-N 1 1 427.520 4.454 50 5 IIBAMO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc([N+](=O)[O-])cc4C)o2)N3)C1 ZINC000002785205 569421152 /nfs/dbraw/zinc/42/11/52/569421152.db2.gz SDURSGHJSODHDZ-FQEVSTJZSA-N 1 1 438.509 4.457 50 5 IIBAMO O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@@H]3[C@H]3CCC[N@H+]3Cc3ccccc3)n2)c1 ZINC000247349020 556996566 /nfs/dbraw/zinc/99/65/66/556996566.db2.gz VLUQRVXTTYLSGB-FGZHOGPDSA-N 1 1 433.512 4.274 50 5 IIBAMO O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@@H]3[C@@H]3CCC[N@H+]3Cc3ccccc3)n2)c1 ZINC000106761315 557532698 /nfs/dbraw/zinc/53/26/98/557532698.db2.gz VLUQRVXTTYLSGB-FCHUYYIVSA-N 1 1 433.512 4.274 50 5 IIBAMO O=[N+]([O-])c1cc(-c2nc(-c3cccnc3)no2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000015833837 568842413 /nfs/dbraw/zinc/84/24/13/568842413.db2.gz SJRNDEPXOKQPQA-UHFFFAOYSA-N 1 1 442.479 4.029 50 5 IIBAMO O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@H]3[C@@H]3CCC[N@H+]3Cc3ccccc3)n2)c1 ZINC000070017096 569528614 /nfs/dbraw/zinc/52/86/14/569528614.db2.gz VLUQRVXTTYLSGB-VXKWHMMOSA-N 1 1 433.512 4.274 50 5 IIBAMO Cc1ccc(NC(=O)[C@H]([NH2+]C[C@@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012599900 525217798 /nfs/dbraw/zinc/21/77/98/525217798.db2.gz KISILZSJGINQGN-WZONZLPQSA-N 1 1 433.464 4.013 50 5 IIBAMO COc1cccc([C@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740276 568737754 /nfs/dbraw/zinc/73/77/54/568737754.db2.gz CNLJHQDOHPCXDM-LADGPHEKSA-N 1 1 439.556 4.324 50 5 IIBAMO O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000021004241 526628550 /nfs/dbraw/zinc/62/85/50/526628550.db2.gz OANCUCAXCCPCAI-UHFFFAOYSA-N 1 1 446.463 4.050 50 5 IIBAMO CC[NH+]1CCN(C(=O)C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2ccc(Cl)cc2)CC1 ZINC000096278499 569389116 /nfs/dbraw/zinc/38/91/16/569389116.db2.gz OAZKAVVOGKYWQS-IBGZPJMESA-N 1 1 440.931 4.416 50 5 IIBAMO CC[NH+]1CCN(C(=O)C[C@H](c2c[nH]c3ccc([N+](=O)[O-])cc32)c2cc(C)ccc2F)CC1 ZINC000096290804 569391020 /nfs/dbraw/zinc/39/10/20/569391020.db2.gz SZSYIZANBCSSLA-SFHVURJKSA-N 1 1 438.503 4.210 50 5 IIBAMO CCOc1cc(C(=O)NC[C@H](c2ccccc2Cl)[NH+]2CCCC2)c([N+](=O)[O-])cc1OC ZINC000012785270 520663953 /nfs/dbraw/zinc/66/39/53/520663953.db2.gz YOADPZXNIHAUNS-LJQANCHMSA-N 1 1 447.919 4.222 50 5 IIBAMO Cc1ccc(NC(=O)[C@H]([NH2+]C[C@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012599904 525218209 /nfs/dbraw/zinc/21/82/09/525218209.db2.gz KISILZSJGINQGN-FDDCHVKYSA-N 1 1 433.464 4.013 50 5 IIBAMO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@@H+](Cc2ccc3c(c2)OCO3)C2CCCC2)c1C ZINC000012860528 526060040 /nfs/dbraw/zinc/06/00/40/526060040.db2.gz OTHMIURJFKWQJR-UHFFFAOYSA-N 1 1 425.485 4.324 50 5 IIBAMO O=[N+]([O-])c1cccc(OC[C@H](O)C[N@@H+]2CCC[C@@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 ZINC000107066900 557534505 /nfs/dbraw/zinc/53/45/05/557534505.db2.gz AVYUXWLJBFZLIZ-IIBYNOLFSA-N 1 1 442.903 4.215 50 5 IIBAMO O=[N+]([O-])c1cccc(OC[C@H](O)C[N@H+]2CCC[C@@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 ZINC000107066900 557534508 /nfs/dbraw/zinc/53/45/08/557534508.db2.gz AVYUXWLJBFZLIZ-IIBYNOLFSA-N 1 1 442.903 4.215 50 5 IIBAMO CC[NH+]1CCN(C(=O)C[C@H](c2c[nH]c3ccc(Cl)cc32)c2ccccc2[N+](=O)[O-])CC1 ZINC000096275208 569388311 /nfs/dbraw/zinc/38/83/11/569388311.db2.gz NGPORNBJORHAHV-SFHVURJKSA-N 1 1 440.931 4.416 50 5 IIBAMO COc1cc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F ZINC000008684965 562962299 /nfs/dbraw/zinc/96/22/99/562962299.db2.gz HNZJOXPOTZEPRX-NSHDSACASA-N 1 1 443.834 4.317 50 5 IIBAMO COc1cc(C[N@@H+](C)[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F ZINC000008684965 562962301 /nfs/dbraw/zinc/96/23/01/562962301.db2.gz HNZJOXPOTZEPRX-NSHDSACASA-N 1 1 443.834 4.317 50 5 IIBAMO CCc1cccc2c([C@@H](CC(=O)N3CC[NH+](CC)CC3)c3ccccc3[N+](=O)[O-])c[nH]c21 ZINC000096276721 569388648 /nfs/dbraw/zinc/38/86/48/569388648.db2.gz MPWFIWIYDUUUGV-NRFANRHFSA-N 1 1 434.540 4.325 50 5 IIBAMO CCc1cccc2c([C@H](CC(=O)N3CC[NH+](CC)CC3)c3ccccc3[N+](=O)[O-])c[nH]c21 ZINC000096276722 569388654 /nfs/dbraw/zinc/38/86/54/569388654.db2.gz MPWFIWIYDUUUGV-OAQYLSRUSA-N 1 1 434.540 4.325 50 5 IIBAMO CCc1cccc2c([C@H](CC(=O)N3CC[NH+](CC)CC3)c3ccc([N+](=O)[O-])cc3)c[nH]c21 ZINC000096275843 569388364 /nfs/dbraw/zinc/38/83/64/569388364.db2.gz KGPAUQPBUJUVLO-JOCHJYFZSA-N 1 1 434.540 4.325 50 5 IIBAMO Cc1ccc2c(c1)[C@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009090411 132302571 /nfs/dbraw/zinc/30/25/71/132302571.db2.gz GRFNCMCJJARKOB-IRLDBZIGSA-N 1 1 434.540 4.342 50 5 IIBAMO C[C@@H](NC(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000012735767 525329250 /nfs/dbraw/zinc/32/92/50/525329250.db2.gz CSPABRNAMFNFAJ-CYBMUJFWSA-N 1 1 437.327 4.144 50 5 IIBAMO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012524569 526194268 /nfs/dbraw/zinc/19/42/68/526194268.db2.gz GRFNCMCJJARKOB-RBBKRZOGSA-N 1 1 434.540 4.342 50 5 IIBAMO O=[N+]([O-])c1cc(-c2noc(-c3ccncc3)n2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000020894405 527324547 /nfs/dbraw/zinc/32/45/47/527324547.db2.gz LUZCLWAOXPUKKU-UHFFFAOYSA-N 1 1 442.479 4.029 50 5 IIBAMO CCc1cccc2c([C@@H](CC(=O)N3CC[NH+](CC)CC3)c3ccc([N+](=O)[O-])cc3)c[nH]c21 ZINC000096275842 569388415 /nfs/dbraw/zinc/38/84/15/569388415.db2.gz KGPAUQPBUJUVLO-QFIPXVFZSA-N 1 1 434.540 4.325 50 5 IIBAMO COc1cccc([C@@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(CC(C)C)C(C)=O)c1 ZINC000253389876 569264241 /nfs/dbraw/zinc/26/42/41/569264241.db2.gz CNLJHQDOHPCXDM-UPVQGACJSA-N 1 1 439.556 4.324 50 5 IIBAMO O=[N+]([O-])c1cccc(OC[C@@H](O)C[N@@H+]2CCC[C@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 ZINC000078970054 569320950 /nfs/dbraw/zinc/32/09/50/569320950.db2.gz AVYUXWLJBFZLIZ-KKSFZXQISA-N 1 1 442.903 4.215 50 5 IIBAMO O=[N+]([O-])c1cccc(OC[C@@H](O)C[N@H+]2CCC[C@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 ZINC000078970054 569320952 /nfs/dbraw/zinc/32/09/52/569320952.db2.gz AVYUXWLJBFZLIZ-KKSFZXQISA-N 1 1 442.903 4.215 50 5 IIBAMO COc1cc([N+](=O)[O-])ccc1NC(=O)N1CC[NH+](Cc2ccc(C(C)(C)C)cc2)CC1 ZINC000013322861 569155090 /nfs/dbraw/zinc/15/50/90/569155090.db2.gz XPDVZDQWISMZRP-UHFFFAOYSA-N 1 1 426.517 4.251 50 5 IIBAMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000057243094 569430068 /nfs/dbraw/zinc/43/00/68/569430068.db2.gz HSVFLBVBEOFZKR-UHFFFAOYSA-N 1 1 434.471 4.308 50 5 IIBAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 ZINC000009300993 569520720 /nfs/dbraw/zinc/52/07/20/569520720.db2.gz PNUZXEFYCZXCBH-SFHVURJKSA-N 1 1 444.900 4.412 50 5 IIBAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 ZINC000009300993 569520721 /nfs/dbraw/zinc/52/07/21/569520721.db2.gz PNUZXEFYCZXCBH-SFHVURJKSA-N 1 1 444.900 4.412 50 5 IIBAMO C[C@@H](NC(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000012522055 525329014 /nfs/dbraw/zinc/32/90/14/525329014.db2.gz AWWKFLKFVUKGRP-CYBMUJFWSA-N 1 1 437.327 4.144 50 5 IIBAMO COc1cccc([C@@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(CC(C)C)C(C)=O)c1 ZINC000106610972 557530485 /nfs/dbraw/zinc/53/04/85/557530485.db2.gz CNLJHQDOHPCXDM-VWNXMTODSA-N 1 1 439.556 4.324 50 5 IIBAMO O=[N+]([O-])c1cc(-c2nc(-c3ccco3)no2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000015833905 568842386 /nfs/dbraw/zinc/84/23/86/568842386.db2.gz FRLFXWYYMMMZKN-UHFFFAOYSA-N 1 1 431.452 4.227 50 5 IIBAMO CC[NH+]1CCN(C(=O)C[C@@H](CCc2ccccc2)c2c[nH]c3ccc([N+](=O)[O-])cc32)CC1 ZINC000096275223 569388320 /nfs/dbraw/zinc/38/83/20/569388320.db2.gz CRMAZSPORYUVCB-HXUWFJFHSA-N 1 1 434.540 4.347 50 5 IIBAMO Cc1ccc(NS(=O)(=O)c2ccc(NC[C@@H]3CC[N@H+](C(C)C)C3)c([N+](=O)[O-])c2)c(C)c1 ZINC000058161594 569449171 /nfs/dbraw/zinc/44/91/71/569449171.db2.gz IQZRWQBIZVVSEL-SFHVURJKSA-N 1 1 446.573 4.155 50 5 IIBAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 ZINC000009235296 569514027 /nfs/dbraw/zinc/51/40/27/569514027.db2.gz ZYLRAWRWBDTNBO-GOSISDBHSA-N 1 1 444.900 4.412 50 5 IIBAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 ZINC000009235296 569514028 /nfs/dbraw/zinc/51/40/28/569514028.db2.gz ZYLRAWRWBDTNBO-GOSISDBHSA-N 1 1 444.900 4.412 50 5 IIBAMO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CC[NH+](CCOc2cccc(Cl)c2)CC1 ZINC000013039977 132343201 /nfs/dbraw/zinc/34/32/01/132343201.db2.gz VVRZTXHFDNGPHC-UHFFFAOYSA-N 1 1 429.826 4.468 50 5 IIBAMO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3F)CC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000012861305 527226848 /nfs/dbraw/zinc/22/68/48/527226848.db2.gz JKUPZGSOUBYPOO-UHFFFAOYSA-N 1 1 434.471 4.308 50 5 IIBAMO O=[N+]([O-])c1cc(-c2nc(-c3ccccn3)no2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000015833887 568842357 /nfs/dbraw/zinc/84/23/57/568842357.db2.gz JKARWQBLHBBLAE-UHFFFAOYSA-N 1 1 442.479 4.029 50 5 IIBAMO Cc1c[nH+]cn1CCc1nc2c3ccccc3nc(SCc3cccc([N+](=O)[O-])c3)n2n1 ZINC000002969502 569433252 /nfs/dbraw/zinc/43/32/52/569433252.db2.gz ZRBLOSVIROQKER-UHFFFAOYSA-N 1 1 445.508 4.226 50 5 IIBAMO CC(=O)N(CC(C)C)C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(F)c1 ZINC000245328321 569503826 /nfs/dbraw/zinc/50/38/26/569503826.db2.gz NCEAVTNSZSCJEN-GGAORHGYSA-N 1 1 427.520 4.454 50 5 IIBAMO CC(=O)N(CC(C)C)C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(F)c1 ZINC000034740449 568737745 /nfs/dbraw/zinc/73/77/45/568737745.db2.gz NCEAVTNSZSCJEN-FYYLOGMGSA-N 1 1 427.520 4.454 50 5 IIBAMO Cc1ccc(C(=O)Nc2cc(NC(=O)C[N@H+]3CCCC[C@H]3C)ccc2F)cc1[N+](=O)[O-] ZINC000032931689 556674840 /nfs/dbraw/zinc/67/48/40/556674840.db2.gz RRNWDJSHZYDHLZ-OAHLLOKOSA-N 1 1 428.464 4.108 50 5 IIBAMO Cc1ccc(C(=O)Nc2cc(NC(=O)C[N@@H+]3CCCC[C@H]3C)ccc2F)cc1[N+](=O)[O-] ZINC000032931689 556674842 /nfs/dbraw/zinc/67/48/42/556674842.db2.gz RRNWDJSHZYDHLZ-OAHLLOKOSA-N 1 1 428.464 4.108 50 5 IIBAMO Cc1ccc(-c2noc(CCC[NH+]3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1 ZINC000024661010 557122389 /nfs/dbraw/zinc/12/23/89/557122389.db2.gz WIHQSNUYPBCSKH-UHFFFAOYSA-N 1 1 441.919 4.361 50 5 IIBAMO Cc1ccc(-c2csc3nc4c5ccccc5c(N5CC[NH+](C)CC5)nn4c(=O)c23)cc1 ZINC000012625034 525786986 /nfs/dbraw/zinc/78/69/86/525786986.db2.gz ONUFCMHACHFBHO-UHFFFAOYSA-N 1 1 441.560 4.185 50 5 IIBAMO COc1cccc([C@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740277 568737728 /nfs/dbraw/zinc/73/77/28/568737728.db2.gz CNLJHQDOHPCXDM-ISKFKSNPSA-N 1 1 439.556 4.324 50 5 IIBAMO