smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(C(N)=O)cc21 ZINC000026842408 563037534 /nfs/dbraw/zinc/03/75/34/563037534.db2.gz VMUWBRPSKWLVGH-UHFFFAOYSA-N 1 0 436.493 4.395 1 10 IICFRO Cc1ccc(NC(=O)C2=C(C)NC(=[NH+]Cc3ccccc3)N[C@H]2c2ccc(O)cc2O)cc1 ZINC000049068098 563137463 /nfs/dbraw/zinc/13/74/63/563137463.db2.gz MTMATWPRRFOMBX-DEOSSOPVSA-N 1 0 442.519 4.109 1 10 IICFRO Cc1ccc2c(cccc2N2CC[N@H+](CCc3c(C)ccc4c3ccc(=O)n4C)[C@@H](C)C2)n1 ZINC000064573276 563156430 /nfs/dbraw/zinc/15/64/30/563156430.db2.gz UUWQIBYZFVEIMA-NRFANRHFSA-N 1 0 440.591 4.457 1 10 IICFRO Cc1nnc2n1-c1ccc(N3CC[NH2+]CC3)cc1Cc1cc(-c3ccc(Cl)cc3)oc1-2 ZINC000073240412 563171286 /nfs/dbraw/zinc/17/12/86/563171286.db2.gz FHTHRPFHYIVJLA-UHFFFAOYSA-N 1 0 431.927 4.470 1 10 IICFRO COc1ccc2c(c1)CC[C@@H]1C[N@@H+](CCCCNC(=O)c3ccc4ccccc4c3)CCN21 ZINC000013643287 562998493 /nfs/dbraw/zinc/99/84/93/562998493.db2.gz UIDZLCOJXTUNII-RUZDIDTESA-N 1 0 443.591 4.495 1 10 IICFRO CC(=O)N(C)CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026847585 563037700 /nfs/dbraw/zinc/03/77/00/563037700.db2.gz PFVUSUOWGJLXLN-UHFFFAOYSA-N 1 0 448.548 4.352 1 10 IICFRO COc1ccc(N2CCN(c3nc(-c4cc(C(N)=[NH2+])sc4SC)cs3)CC2)cc1 ZINC000028003320 563049398 /nfs/dbraw/zinc/04/93/98/563049398.db2.gz ZBELKJWVARBDCT-UHFFFAOYSA-N 1 0 445.639 4.213 1 10 IICFRO Oc1ccc(Br)c2c1C[NH2+][C@@H](CN1CCC3(CCc4ccccc43)CC1)C2 ZINC000035951752 563090443 /nfs/dbraw/zinc/09/04/43/563090443.db2.gz NRBKSEMIVLUNEF-QGZVFWFLSA-N 1 0 427.386 4.149 1 10 IICFRO COc1ccc(N2CC[NH+](CC[C@@H](OC(N)=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000095577315 563186225 /nfs/dbraw/zinc/18/62/25/563186225.db2.gz VVYOUJKKGNZORZ-HXUWFJFHSA-N 1 0 438.355 4.351 1 10 IICFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCCO)Cc2ccccc2)c1 ZINC000013863523 563013395 /nfs/dbraw/zinc/01/33/95/563013395.db2.gz RIURYJFICKLHHI-ZQHSETAFSA-N 1 0 439.951 4.407 1 10 IICFRO CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(C)c3)CC1)CC2 ZINC000026166419 563029297 /nfs/dbraw/zinc/02/92/97/563029297.db2.gz MQAZMXBBLMPTKM-NTKDMRAZSA-N 1 0 435.612 4.448 1 10 IICFRO CN(C)C(=O)CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026847578 563037716 /nfs/dbraw/zinc/03/77/16/563037716.db2.gz JZQUOTUNONYSOX-UHFFFAOYSA-N 1 0 448.548 4.352 1 10 IICFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(N2CCOCC2)c1 ZINC000027204210 563040717 /nfs/dbraw/zinc/04/07/17/563040717.db2.gz ZGUVRRSERJHWLO-UHFFFAOYSA-N 1 0 448.548 4.340 1 10 IICFRO [NH3+]CCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(-c3ccccc3)ccc1-2 ZINC000028711242 563062706 /nfs/dbraw/zinc/06/27/06/563062706.db2.gz GRKMQFCRWYCSJE-UHFFFAOYSA-N 1 0 425.444 4.137 1 10 IICFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1 ZINC000040422579 563102441 /nfs/dbraw/zinc/10/24/41/563102441.db2.gz PGFSLUFAZXXCPT-RUZDIDTESA-N 1 0 446.591 4.220 1 10 IICFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3c(Cl)ccc4c3ccc(=O)n4C)CC2)n1 ZINC000064559654 563156126 /nfs/dbraw/zinc/15/61/26/563156126.db2.gz YSWZYQKMDBCHKA-UHFFFAOYSA-N 1 0 446.982 4.413 1 10 IICFRO Cc1ccc2c(cccc2N2CC[N@H+](CCc3c(C)ccc4c3ccc(=O)n4C)[C@H](C)C2)n1 ZINC000064560061 563156167 /nfs/dbraw/zinc/15/61/67/563156167.db2.gz UUWQIBYZFVEIMA-OAQYLSRUSA-N 1 0 440.591 4.457 1 10 IICFRO CS(=O)(=O)N1CCN(c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)CC1 ZINC000026842816 563037522 /nfs/dbraw/zinc/03/75/22/563037522.db2.gz CNJKGKJHCRPANB-UHFFFAOYSA-N 1 0 432.549 4.213 1 10 IICFRO Cc1ccc2c(cc(F)cc2N2CC[N@H+](CCc3cccc4c3ccc(=O)n4C)[C@@H](C)C2)n1 ZINC000064573298 563156417 /nfs/dbraw/zinc/15/64/17/563156417.db2.gz UFYNVMLPCYILNZ-IBGZPJMESA-N 1 0 444.554 4.287 1 10 IICFRO C[C@H](CCCCC(=O)Nc1cccc(C(F)(F)F)c1)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 ZINC000027558216 563043921 /nfs/dbraw/zinc/04/39/21/563043921.db2.gz NQHCZBDEMVZAEJ-VLIAUNLRSA-N 1 0 440.462 4.327 1 10 IICFRO O=C(NCc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1ccccc1Cl ZINC000028766040 563064143 /nfs/dbraw/zinc/06/41/43/563064143.db2.gz RUJULNCQXPSNRE-UHFFFAOYSA-N 1 0 427.976 4.167 1 10 IICFRO Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2[NH2+]CC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000026158069 563029143 /nfs/dbraw/zinc/02/91/43/563029143.db2.gz GZNKGESPXLKYIV-XMMPIXPASA-N 1 0 442.003 4.224 1 10 IICFRO COc1ccc(C[NH+]2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c(O)c1 ZINC000045324298 563130925 /nfs/dbraw/zinc/13/09/25/563130925.db2.gz JAQOZMBBMRBYSF-UHFFFAOYSA-N 1 0 432.564 4.325 1 10 IICFRO COc1cccc(-n2c(SC)nnc2C2CC[NH+](Cc3cccc(OC)c3O)CC2)c1 ZINC000012079392 562980702 /nfs/dbraw/zinc/98/07/02/562980702.db2.gz VRWUZFUFGOGSRW-UHFFFAOYSA-N 1 0 440.569 4.092 1 10 IICFRO COc1cccc(C[NH+]2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1O ZINC000012584424 562982757 /nfs/dbraw/zinc/98/27/57/562982757.db2.gz YRPXYONMHMSWGC-UHFFFAOYSA-N 1 0 448.567 4.396 3 10 IICFRO COc1cc2cc[n+](C)c([C@@H](C)c3cc(OC)c(OC)cc3/N=N/N(C)C)c2cc1OC ZINC000031871235 563083721 /nfs/dbraw/zinc/08/37/21/563083721.db2.gz LVRVAPYWIWZBJO-RZJDRKADSA-N 1 0 439.536 4.411 1 10 IICFRO C[C@@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-c4cccs4)cc3)c2)C[C@H](C)[NH2+]1 ZINC000095598535 563192135 /nfs/dbraw/zinc/19/21/35/563192135.db2.gz LULQURBMVALWSH-CALCHBBNSA-N 1 0 427.595 4.403 1 10 IICFRO COc1cc(N(C(C)=O)S(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000026852181 563037832 /nfs/dbraw/zinc/03/78/32/563037832.db2.gz DUIUCLKCVDGSMR-UHFFFAOYSA-N 1 0 435.505 4.453 1 10 IICFRO O=C(/C=C/c1ccc(O)c(O)c1)NCCNc1c2ccc(Cl)cc2[nH+]c2c1CCCC2 ZINC000095572977 563184958 /nfs/dbraw/zinc/18/49/58/563184958.db2.gz LSWZCBBLZDXUAT-UXBLZVDNSA-N 1 0 437.927 4.420 1 10 IICFRO COc1ccc(-n2c3ccc(O)c(C[NH+](C)C)c3c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000001663332 562924401 /nfs/dbraw/zinc/92/44/01/562924401.db2.gz ZZYHQOMQXQFRSH-UHFFFAOYSA-N 1 0 426.472 4.182 1 10 IICFRO Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2[NH2+]CC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000026158061 563029199 /nfs/dbraw/zinc/02/91/99/563029199.db2.gz GZNKGESPXLKYIV-DEOSSOPVSA-N 1 0 442.003 4.224 1 10 IICFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc([N+](=O)[O-])cc21 ZINC000026836055 563037361 /nfs/dbraw/zinc/03/73/61/563037361.db2.gz JKOYNQQYKVTJBL-UHFFFAOYSA-N 1 0 438.465 4.420 1 10 IICFRO C[C@@H](CCCCC(=O)Nc1ccccc1C(F)(F)F)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 ZINC000027556558 563043804 /nfs/dbraw/zinc/04/38/04/563043804.db2.gz YTLNSFLDZLUTKR-XOBRGWDASA-N 1 0 440.462 4.327 1 10 IICFRO COc1ccc(-n2cnc3cc(NCc4ccc(CN5CC[NH+](C)CC5)cc4)ccc32)cc1 ZINC000095582533 563187985 /nfs/dbraw/zinc/18/79/85/563187985.db2.gz DZWCFPPLSDCFPY-UHFFFAOYSA-N 1 0 441.579 4.394 1 10 IICFRO C[NH2+]Cc1cc(CCC(O)=CC(=O)CCCCCCc2cccc(O)c2)cc(OC)c1O ZINC000085627110 291381810 /nfs/dbraw/zinc/38/18/10/291381810.db2.gz YMJXGADQEOWJAY-UHFFFAOYSA-N 1 0 441.568 4.480 1 10 biogenic,in-vitro IICFRO Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 ZINC000026163816 563029238 /nfs/dbraw/zinc/02/92/38/563029238.db2.gz COFYUEXZEOUVDJ-DEOSSOPVSA-N 1 0 442.003 4.224 1 10 IICFRO O=C(NCc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1ccc(Cl)cc1 ZINC000028763946 563063858 /nfs/dbraw/zinc/06/38/58/563063858.db2.gz UKNMJEABPHDXPW-UHFFFAOYSA-N 1 0 427.976 4.167 1 10 IICFRO COCCOc1ccc(N2CC[NH+](CCCCc3c[nH]c4ccc(OC)cc34)CC2)cc1 ZINC000013582386 562994680 /nfs/dbraw/zinc/99/46/80/562994680.db2.gz IOGBAZGWYGPULK-UHFFFAOYSA-N 1 0 437.584 4.347 1 10 IICFRO Nc1nc(N)c2c(n1)nc1cc(Cl)ccc1c2Nc1ccc(O)c(C[NH+]2CCCC2)c1 ZINC000028369934 563053759 /nfs/dbraw/zinc/05/37/59/563053759.db2.gz DUZHFYJGKOAISZ-UHFFFAOYSA-N 1 0 435.919 4.041 1 10 IICFRO C[C@H](CCCCC(=O)Nc1cccc(C(F)(F)F)c1)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 ZINC000027558212 563043895 /nfs/dbraw/zinc/04/38/95/563043895.db2.gz NQHCZBDEMVZAEJ-JLTOFOAXSA-N 1 0 440.462 4.327 1 10 IICFRO Cc1cccc2c1cc(C(=O)NCc1ccc(N(C)C)cc1)n2Cc1cccc(C(N)=[NH2+])c1 ZINC000013474312 562988757 /nfs/dbraw/zinc/98/87/57/562988757.db2.gz PRIRHEBPAJTNLS-UHFFFAOYSA-N 1 0 439.563 4.278 1 10 IICFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)Cc2ccccc2)c1 ZINC000018067513 563022212 /nfs/dbraw/zinc/02/22/12/563022212.db2.gz CCUNZALZUAILKH-BYYHNAKLSA-N 1 0 425.924 4.017 1 10 IICFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1 ZINC000040422577 563102367 /nfs/dbraw/zinc/10/23/67/563102367.db2.gz PGFSLUFAZXXCPT-VWLOTQADSA-N 1 0 446.591 4.220 1 10 IICFRO Cc1cc(C)c(N2CCN(CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c(C)c1 ZINC000026165743 563029218 /nfs/dbraw/zinc/02/92/18/563029218.db2.gz TYUQHNIMJBIIDX-HHHXNRCGSA-N 1 0 449.639 4.496 1 10 IICFRO COc1cc2cc[n+](C)c([C@H](C)c3cc(OC)c(OC)cc3/N=N/N(C)C)c2cc1OC ZINC000001649537 562923773 /nfs/dbraw/zinc/92/37/73/562923773.db2.gz LVRVAPYWIWZBJO-HNSMJWMHSA-N 1 0 439.536 4.411 1 10 IICFRO CC(=O)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026940864 563037998 /nfs/dbraw/zinc/03/79/98/563037998.db2.gz YGYKWVXHIHQHGT-UHFFFAOYSA-N 1 0 448.548 4.400 1 10 IICFRO COc1ccc(N2CC(c3ccc([N+](=O)[O-])cc3)[N+](=O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000028949202 563069443 /nfs/dbraw/zinc/06/94/43/563069443.db2.gz JMGRHSLEUYSYHW-DEOSSOPVSA-N 1 0 432.480 4.188 1 10 IICFRO Cc1ccc(NC(=O)C2=C(C)NC(=[NH+]Cc3ccccc3)N[C@@H]2c2ccc(O)cc2O)cc1 ZINC000049068096 563137440 /nfs/dbraw/zinc/13/74/40/563137440.db2.gz MTMATWPRRFOMBX-XMMPIXPASA-N 1 0 442.519 4.109 1 10 IICFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)c(O)ccc2[C@H]1C[NH+]1CCCC1 ZINC000026816779 563036676 /nfs/dbraw/zinc/03/66/76/563036676.db2.gz RTZDYSUUDJFBTF-LJQANCHMSA-N 1 0 435.351 4.169 1 10 IICFRO C[C@@H](CCCCC(=O)Nc1cccc(C(F)(F)F)c1)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 ZINC000027558214 563043894 /nfs/dbraw/zinc/04/38/94/563043894.db2.gz NQHCZBDEMVZAEJ-XOBRGWDASA-N 1 0 440.462 4.327 1 10 IICFRO Cc1cc(C)c(N2CCN(CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c(C)c1 ZINC000026165748 563029245 /nfs/dbraw/zinc/02/92/45/563029245.db2.gz TYUQHNIMJBIIDX-MHZLTWQESA-N 1 0 449.639 4.496 1 10 IICFRO COc1cc2nc3c(cc2c(C[NH+]2CCN(C)CC2)c1O)CSc1cc(F)ccc1-3 ZINC000043076770 563118310 /nfs/dbraw/zinc/11/83/10/563118310.db2.gz QPGBPZZEMJEKJP-UHFFFAOYSA-N 1 0 425.529 4.108 1 10 IICFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)CCc2ccccc2)c1 ZINC000013863525 563013343 /nfs/dbraw/zinc/01/33/43/563013343.db2.gz RLEJHLSMYJWTRJ-ZQHSETAFSA-N 1 0 439.951 4.060 1 10 IICFRO Oc1ccc(Br)c2c1C[NH2+][C@H](CN1CCC3(CCc4ccccc43)CC1)C2 ZINC000035951751 563090430 /nfs/dbraw/zinc/09/04/30/563090430.db2.gz NRBKSEMIVLUNEF-KRWDZBQOSA-N 1 0 427.386 4.149 1 10 IICFRO COc1ccc(C[NH2+]C[C@@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1 ZINC000040847304 563107597 /nfs/dbraw/zinc/10/75/97/563107597.db2.gz XRQGLMKDHXEOLH-XMMPIXPASA-N 1 0 432.564 4.178 1 10 IICFRO CCCc1nc(-c2ccccc2)c(C[NH2+]CCN2CCN(c3ccc(OC)cc3)CC2)o1 ZINC000053226460 563141297 /nfs/dbraw/zinc/14/12/97/563141297.db2.gz RBLNWJMOLVPPAV-UHFFFAOYSA-N 1 0 434.584 4.215 1 10 IICFRO COc1ccc(N2CC[NH+](CC[C@H](OC(N)=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000095577314 563186238 /nfs/dbraw/zinc/18/62/38/563186238.db2.gz VVYOUJKKGNZORZ-FQEVSTJZSA-N 1 0 438.355 4.351 1 10 IICFRO CCCC[C@H](C[NH2+]CCC)COC(=O)[C@]12O[C@@]1(CC=C(C)C)C(=O)c1ccccc1C2=O ZINC000085592742 291381188 /nfs/dbraw/zinc/38/11/88/291381188.db2.gz VGHMHIXWHHCMDA-PBXQCXKZSA-N 1 0 441.568 4.279 1 10 biogenic,in-vitro IICFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)c(O)ccc2[C@@H]1C[NH+]1CCCC1 ZINC000026816784 563036696 /nfs/dbraw/zinc/03/66/96/563036696.db2.gz RTZDYSUUDJFBTF-IBGZPJMESA-N 1 0 435.351 4.169 1 10 IICFRO Cc1ccc2c(cc(F)cc2N2CC[NH+](CCc3c(C)ccc4c3ccc(=O)n4C)CC2)n1 ZINC000064560029 563156190 /nfs/dbraw/zinc/15/61/90/563156190.db2.gz HRWBYOOBXRZGGR-UHFFFAOYSA-N 1 0 444.554 4.207 1 10 IICFRO Nc1ccc2c(c1)[nH+]c1cc(N)ccc1c2Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000029309431 563077529 /nfs/dbraw/zinc/07/75/29/563077529.db2.gz HEFRYKPNILBQQC-UHFFFAOYSA-N 1 0 447.564 4.471 1 10 IICFRO CC1=C(C(=O)N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)C[NH2+]CC1 ZINC000040421140 563102260 /nfs/dbraw/zinc/10/22/60/563102260.db2.gz KWVRZYCMJDHZQT-UHFFFAOYSA-N 1 0 443.881 4.303 1 10 IICFRO Cc1ccccc1NC(=O)Cc1c[s+]c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n12 ZINC000073242848 563171412 /nfs/dbraw/zinc/17/14/12/563171412.db2.gz YQXBNZFUGJWMHY-ZDLGFXPLSA-O 1 0 438.510 4.220 1 10 IICFRO CN(C)c1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(N)=[NH2+])c2)cc1 ZINC000013474313 562988709 /nfs/dbraw/zinc/98/87/09/562988709.db2.gz KCIYEKHGUZISEW-UHFFFAOYSA-N 1 0 443.526 4.109 1 10 IICFRO CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026841850 563037500 /nfs/dbraw/zinc/03/75/00/563037500.db2.gz MVRWKMNDFGGSIA-UHFFFAOYSA-N 1 0 434.521 4.009 1 10 IICFRO Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2ccncn2)CC1 ZINC000045288155 563128551 /nfs/dbraw/zinc/12/85/51/563128551.db2.gz NBMKXKHRZJDJHI-UHFFFAOYSA-N 1 0 446.942 4.450 1 10 IICFRO C[NH+]1CCN(c2ccc(N=Nc3nc4[nH]cnc4c(OCc4ccccc4)n3)cc2)CC1 ZINC000095597341 563191903 /nfs/dbraw/zinc/19/19/03/563191903.db2.gz XCYCLMGBKCGPNT-ZQHSETAFSA-N 1 0 428.500 4.099 1 10 IICFRO COC(=O)CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026844658 563037642 /nfs/dbraw/zinc/03/76/42/563037642.db2.gz PYBMLWLHMBPDNY-UHFFFAOYSA-N 1 0 435.505 4.436 1 10 IICFRO COC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1)S(C)(=O)=O ZINC000026939227 563037976 /nfs/dbraw/zinc/03/79/76/563037976.db2.gz YGCPRTROJRKEKF-UHFFFAOYSA-N 1 0 436.493 4.246 1 10 IICFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCn3cnc([N+](=O)[O-])n3)c2c1 ZINC000073168707 563169742 /nfs/dbraw/zinc/16/97/42/563169742.db2.gz JJORRMKINKWIIJ-UHFFFAOYSA-N 1 0 426.864 4.442 1 10 IICFRO Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 ZINC000026163824 563029278 /nfs/dbraw/zinc/02/92/78/563029278.db2.gz COFYUEXZEOUVDJ-XMMPIXPASA-N 1 0 442.003 4.224 1 10 IICFRO C[C@@H](CCCCC(=O)Nc1ccccc1C(F)(F)F)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 ZINC000027556554 563043795 /nfs/dbraw/zinc/04/37/95/563043795.db2.gz YTLNSFLDZLUTKR-VBKZILBWSA-N 1 0 440.462 4.327 1 10 IICFRO [NH3+]CCCS(=O)(=O)c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000028016101 563049881 /nfs/dbraw/zinc/04/98/81/563049881.db2.gz CBXFTPWXCIWFFV-UHFFFAOYSA-N 1 0 436.493 4.162 1 10 IICFRO COc1cc(C[C@@H]2c3cc(O)c(O)cc3CC[N@H+]2Cc2ccccc2)cc(OC)c1OC ZINC000029312817 563077653 /nfs/dbraw/zinc/07/76/53/563077653.db2.gz KQHZCEHMSOQMKM-OAQYLSRUSA-N 1 0 435.520 4.466 1 10 IICFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3c(C)ccc4c3ccc(=O)n4C)CC2)n1 ZINC000064549647 563155724 /nfs/dbraw/zinc/15/57/24/563155724.db2.gz ZJRBDUXTOJWXLZ-UHFFFAOYSA-N 1 0 426.564 4.068 1 10 IICFRO CN1OC[C@@H]2C[N@H+](Cc3ccc4c(c3)OCO4)[C@H](c3ccc(N4CCCCC4)cc3)C[C@@H]21 ZINC000072104581 563162931 /nfs/dbraw/zinc/16/29/31/563162931.db2.gz SGHUCSJRSXPCST-XWGVYQGASA-N 1 0 435.568 4.214 3 10 IICFRO C[C@H](CCCCC(=O)Nc1ccccc1C(F)(F)F)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 ZINC000027556556 563043789 /nfs/dbraw/zinc/04/37/89/563043789.db2.gz YTLNSFLDZLUTKR-JLTOFOAXSA-N 1 0 440.462 4.327 1 10 IICFRO C[C@H](CCCCC(=O)Nc1ccccc1C(F)(F)F)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 ZINC000027556560 563043791 /nfs/dbraw/zinc/04/37/91/563043791.db2.gz YTLNSFLDZLUTKR-VLIAUNLRSA-N 1 0 440.462 4.327 1 10 IICFRO C[NH+](C)CCCOc1ccc(-c2nc3c(ccc4c3C(=O)c3ccccc3C4=O)[nH]2)cc1 ZINC000028643203 563060640 /nfs/dbraw/zinc/06/06/40/563060640.db2.gz CBEFMPLKIOMHJH-UHFFFAOYSA-N 1 0 425.488 4.336 1 10 IICFRO COc1cc(C[C@H]2c3cc(O)c(O)cc3CC[N@H+]2Cc2ccccc2)cc(OC)c1OC ZINC000029312813 563077636 /nfs/dbraw/zinc/07/76/36/563077636.db2.gz KQHZCEHMSOQMKM-NRFANRHFSA-N 1 0 435.520 4.466 1 10 IICFRO COc1ccc(C[NH2+]C[C@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1 ZINC000040847302 563107606 /nfs/dbraw/zinc/10/76/06/563107606.db2.gz XRQGLMKDHXEOLH-DEOSSOPVSA-N 1 0 432.564 4.178 1 10 IICFRO Cc1ccc2c(cc(F)cc2N2CC[N@H+](CCc3cccc4c3ccc(=O)n4C)[C@H](C)C2)n1 ZINC000064559549 563156149 /nfs/dbraw/zinc/15/61/49/563156149.db2.gz UFYNVMLPCYILNZ-LJQANCHMSA-N 1 0 444.554 4.287 1 10 IICFRO CC(C)n1cnc2c1nc(NC1CCC([NH3+])CC1)nc2NCc1cc(Cl)ccc1O ZINC000095602807 563193279 /nfs/dbraw/zinc/19/32/79/563193279.db2.gz HZNHFNRGJQRTTG-UHFFFAOYSA-N 1 0 429.956 4.060 1 10 IICFRO C[NH+]1CCN(c2ccc(-c3nc4ccc(I)cc4s3)cc2)CC1 ZINC000000591049 132227566 /nfs/dbraw/zinc/22/75/66/132227566.db2.gz LGPNBDUEKJEVNY-UHFFFAOYSA-N 1 0 435.334 4.320 1 10 IICFRO Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4cc[nH+]cc4)CC3)ccc2F)cc1 ZINC000012355245 562981289 /nfs/dbraw/zinc/98/12/89/562981289.db2.gz USYBQIBCQASYJA-UHFFFAOYSA-N 1 0 448.542 4.071 1 10 IICFRO COc1ccc2c(c1)CC[C@H]1C[N@@H+](CCCCNC(=O)c3ccc4ccccc4c3)CCN21 ZINC000013643291 562998681 /nfs/dbraw/zinc/99/86/81/562998681.db2.gz UIDZLCOJXTUNII-VWLOTQADSA-N 1 0 443.591 4.495 1 10 IICFRO CCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1)S(C)(=O)=O ZINC000026852190 563037790 /nfs/dbraw/zinc/03/77/90/563037790.db2.gz ATDZXRDAHGDCQE-UHFFFAOYSA-N 1 0 434.521 4.416 1 10 IICFRO O=C(NCc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1cccc(Cl)c1 ZINC000028765307 563063985 /nfs/dbraw/zinc/06/39/85/563063985.db2.gz RPYZNFWCUSKOEQ-UHFFFAOYSA-N 1 0 427.976 4.167 1 10 IICFRO Cc1ccc2c(cccc2N2CC[N@H+](CCc3cccc4c3ccc(=O)n4C)[C@@H](C)C2)n1 ZINC000064559550 563156056 /nfs/dbraw/zinc/15/60/56/563156056.db2.gz DEGNGOWCMPZWDE-FQEVSTJZSA-N 1 0 426.564 4.148 1 10 IICFRO CC(=O)N(C)c1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026844528 563037612 /nfs/dbraw/zinc/03/76/12/563037612.db2.gz GTPMGZXKVAHSPF-UHFFFAOYSA-N 1 0 434.521 4.486 1 10 IICFRO C[C@@H](CCCCC(=O)Nc1cccc(C(F)(F)F)c1)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 ZINC000027558210 563043923 /nfs/dbraw/zinc/04/39/23/563043923.db2.gz NQHCZBDEMVZAEJ-VBKZILBWSA-N 1 0 440.462 4.327 1 10 IICFRO