smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2[nH+]ccc(N3CCC(CC[NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000006716189 562948228 /nfs/dbraw/zinc/94/82/28/562948228.db2.gz DWWDQFMFFCHXAK-UHFFFAOYSA-N 2 0 447.539 3.366 1 0 IGAFRP FC1CCC[NH2+]CCN(Cc2ccc(C[NH2+]Cc3ccccn3)cc2)CC[NH2+]CCC1 ZINC000022451136 563025628 /nfs/dbraw/zinc/02/56/28/563025628.db2.gz KCIMFODBVYVAJW-UHFFFAOYSA-N 3 0 427.612 3.265 1 0 IGAFRP CC(C)[NH2+]C[C@@H](O)COc1ccc2c(c1)CC[C@H]1[C@@H]3C[C@@H](O)[C@@H]([NH+](C)C)[C@@]3(C)CC[C@H]21 ZINC000066263350 563160922 /nfs/dbraw/zinc/16/09/22/563160922.db2.gz DFGVLEYIPSNYJU-WUUZVMERSA-N 2 0 430.633 3.181 1 0 IGAFRP [NH3+]CCCNCCC[NH2+]CCCN1C(=O)c2cccc3c(-c4ccccc4)ccc(c32)C1=O ZINC000084731979 563178782 /nfs/dbraw/zinc/17/87/82/563178782.db2.gz LFTLPVNRNBRZHX-UHFFFAOYSA-N 2 0 444.579 3.411 1 0 IGAFRP Cc1cccc2c1cc(C(=O)NCc1cccc(C(N)=[NH2+])c1)n2Cc1cccc(C(N)=[NH2+])c1 ZINC000001490441 562922277 /nfs/dbraw/zinc/92/22/77/562922277.db2.gz FNQKXHHOHZTUGP-UHFFFAOYSA-N 2 0 438.535 3.496 1 0 IGAFRP CCN(Cc1cc[n+](C)cc1)C(=O)c1cc2ccccc2n1Cc1cccc(C(N)=[NH2+])c1 ZINC000013474292 562988723 /nfs/dbraw/zinc/98/87/23/562988723.db2.gz PKSYFZKONVXRJY-UHFFFAOYSA-N 2 0 426.544 3.460 1 0 IGAFRP CC(C)[NH2+]C[C@@H](O)COc1ccc2c(c1)CC[C@H]1[C@@H]3C[C@@H](O)[C@H]([NH+](C)C)[C@@]3(C)CC[C@H]21 ZINC000026504142 563032873 /nfs/dbraw/zinc/03/28/73/563032873.db2.gz DFGVLEYIPSNYJU-ORGVQKIISA-N 2 0 430.633 3.181 1 0 IGAFRP C[N@H+](CC(C)(C)C)CC1(O)CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000027073544 563038960 /nfs/dbraw/zinc/03/89/60/563038960.db2.gz HGZLPEHBCUIZNN-UHFFFAOYSA-N 2 0 438.620 3.486 1 0 IGAFRP [NH3+]CCC[NH2+]CCCC[N@H+](CCC[NH3+])CCCCNc1ccnc2cc(Cl)ccc21 ZINC000027187414 563040197 /nfs/dbraw/zinc/04/01/97/563040197.db2.gz MTXGDJFKNFWLMQ-UHFFFAOYSA-N 4 0 435.060 3.450 1 0 IGAFRP CN(C[C@@](C)(CC[N@@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000028133081 563051433 /nfs/dbraw/zinc/05/14/33/563051433.db2.gz BGPCWZSXSNZJJJ-IEZKXTBUSA-N 2 0 441.641 3.339 1 0 IGAFRP O=C(Cc1cccc2ccccc21)N1CCC(C[NH2+]CCCC[NH2+]C[C@H]2CCC[NH2+]2)CC1 ZINC000028254439 563052377 /nfs/dbraw/zinc/05/23/77/563052377.db2.gz ZEZBGTFQOONTEG-RUZDIDTESA-N 3 0 436.644 3.332 1 0 IGAFRP COC1CC[NH+](Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)CC1 ZINC000012316316 562981173 /nfs/dbraw/zinc/98/11/73/562981173.db2.gz FJBCHMRLCOPGNO-UHFFFAOYSA-N 2 0 439.604 3.036 3 0 IGAFRP Fc1cc(OCCCCCOc2ccc(C3=[NH+]CCN3)c(F)c2)ccc1C1=[NH+]CCN1 ZINC000040949435 563113698 /nfs/dbraw/zinc/11/36/98/563113698.db2.gz NRXPMLJEVJKBHE-UHFFFAOYSA-N 2 0 428.483 3.293 1 0 IGAFRP Cc1ccccc1-c1nn(-c2cc(F)ccc2F)cc1C[NH2+]CCN1CC[NH+](C)CC1 ZINC000096938968 563199905 /nfs/dbraw/zinc/19/99/05/563199905.db2.gz YSVRDOPNVFBOKB-UHFFFAOYSA-N 2 0 425.527 3.463 1 0 IGAFRP Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1C[NH2+]CCN1CC[NH+](C)CC1 ZINC000096938987 563199993 /nfs/dbraw/zinc/19/99/93/563199993.db2.gz GTPYCMNQCRSJLQ-UHFFFAOYSA-N 2 0 425.527 3.463 1 0 IGAFRP c1cc(-c2nc3cc(C4=[NH+]CCN4)ccc3[nH]2)cc2nc(-c3ccc(C4=[NH+]CCN4)cc3)[nH]c12 ZINC000001587187 562923094 /nfs/dbraw/zinc/92/30/94/562923094.db2.gz IVQQTEARJPRCCB-UHFFFAOYSA-N 2 0 446.518 3.473 1 0 IGAFRP CS(=O)(=O)c1ccc(CC[NH2+]CCCCCC[NH2+][C@@H]2CCc3ncccc3C2)cc1 ZINC000027634364 563044847 /nfs/dbraw/zinc/04/48/47/563044847.db2.gz INPJGOTZEGMEJL-JOCHJYFZSA-N 2 0 429.630 3.325 1 0 IGAFRP COc1ccc(C(=O)N[C@H]2CC[N@H+](Cc3ccc(OCCC[NH+](C)C)cc3)C2)cc1OC ZINC000028470604 563055450 /nfs/dbraw/zinc/05/54/50/563055450.db2.gz OTVOCVOBLQFMNX-NRFANRHFSA-N 2 0 441.572 3.039 1 0 IGAFRP CCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC[NH+](C)C)[NH2+]C2 ZINC000058574850 563144748 /nfs/dbraw/zinc/14/47/48/563144748.db2.gz JAPRDKNCYQPDDQ-HSZRJFAPSA-N 2 0 449.555 3.069 1 0 IGAFRP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC[NH2+]CCCCCCC[NH3+] ZINC000035033607 563088914 /nfs/dbraw/zinc/08/89/14/563088914.db2.gz UQONPJCGCFSSPL-QHCPKHFHSA-N 2 0 448.652 3.005 1 0 IGAFRP C[NH+](C)Cc1ccc(CSCCNC(=O)CSCc2ccc(C[NH+](C)C)o2)o1 ZINC000013452542 562987511 /nfs/dbraw/zinc/98/75/11/562987511.db2.gz NFYOLQNDIDXOOH-UHFFFAOYSA-N 2 0 425.620 3.279 1 0 IGAFRP OCC[NH+]1CCN(Cc2ccc3c(c2)C[N@@H+](Cc2ccc4ccccc4c2)CCO3)CC1 ZINC000020207370 563023967 /nfs/dbraw/zinc/02/39/67/563023967.db2.gz WXGCZKXCATXSMJ-UHFFFAOYSA-N 2 0 431.580 3.344 1 0 IGAFRP C[NH2+]C[C@@H](c1ccccc1)N1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022939252 563026677 /nfs/dbraw/zinc/02/66/77/563026677.db2.gz QWIGHXLBCAYGOR-SANMLTNESA-N 2 0 443.599 3.260 1 0 IGAFRP COc1cc(C[NH2+]CCCC[NH2+]Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000028254732 563052371 /nfs/dbraw/zinc/05/23/71/563052371.db2.gz UVUZRAPSLXRFAP-UHFFFAOYSA-N 2 0 448.560 3.398 1 0 IGAFRP CC[NH+](CC)CCNc1nc(NCC[NH+](CC)CC)nc(N2CCCc3ccccc32)n1 ZINC000058603636 563145822 /nfs/dbraw/zinc/14/58/22/563145822.db2.gz OSHRDZVEWTZTCI-UHFFFAOYSA-N 2 0 440.640 3.463 1 0 IGAFRP Cc1ccc(CCN(CCC(=O)Nc2cnc3ccccc3c2)C(=O)[C@H]([NH3+])CCC[NH3+])cc1 ZINC000013587006 562995514 /nfs/dbraw/zinc/99/55/14/562995514.db2.gz RSGISRLYKJQCON-HSZRJFAPSA-N 2 0 447.583 3.009 1 0 IGAFRP O=C(c1cccc(C(=O)N2CCC([NH+]3CCCC3)CC2)c1)N1CCC([NH+]2CCCC2)CC1 ZINC000096284376 563197284 /nfs/dbraw/zinc/19/72/84/563197284.db2.gz UGRLOOWORYVTGW-UHFFFAOYSA-N 2 0 438.616 3.087 1 0 IGAFRP CCCCCC[NH2+][C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040846666 563107497 /nfs/dbraw/zinc/10/74/97/563107497.db2.gz MUHQRFDXYSDWBJ-PUKUCHAGSA-N 2 0 426.601 3.495 1 0 IGAFRP C[NH2+][C@@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@@H](O)C[NH2+]C(C)(C)C)ccc4[C@H]3CC[C@@]21C ZINC000066058945 563156867 /nfs/dbraw/zinc/15/68/67/563156867.db2.gz WSCRKYFIJAKSPG-PVFPVTFUSA-N 2 0 430.633 3.229 1 0 IGAFRP CN(C(=O)[C@H]([NH3+])CCC[NH3+])[C@@H](CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000073224689 563171070 /nfs/dbraw/zinc/17/10/70/563171070.db2.gz PHQBPGSGLRRVOQ-RPWUZVMVSA-N 2 0 432.568 3.304 1 0 IGAFRP C[NH2+]C[C@H](c1ccccc1)N1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022939249 563026675 /nfs/dbraw/zinc/02/66/75/563026675.db2.gz QWIGHXLBCAYGOR-AREMUKBSSA-N 2 0 443.599 3.260 1 0 IGAFRP O=C(Cc1cccc2ccccc21)N1CCC(C[NH2+]CCCC[NH2+]C[C@@H]2CCC[NH2+]2)CC1 ZINC000028254433 563052352 /nfs/dbraw/zinc/05/23/52/563052352.db2.gz ZEZBGTFQOONTEG-VWLOTQADSA-N 3 0 436.644 3.332 1 0 IGAFRP C[NH+]1CCN(CC[NH2+]Cc2cn(-c3ccc(F)cc3F)nc2Cc2ccccc2)CC1 ZINC000096938563 563199799 /nfs/dbraw/zinc/19/97/99/563199799.db2.gz PKRYWOLGVWLJLL-UHFFFAOYSA-N 2 0 425.527 3.078 1 0 IGAFRP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC[NH2+]CCCCCC[NH3+] ZINC000035033599 563088909 /nfs/dbraw/zinc/08/89/09/563088909.db2.gz JXSCKVCFYMCUOS-QHCPKHFHSA-N 2 0 448.652 3.005 1 0 IGAFRP COc1ccc2cc3[n+](cc2c1OCC[n+]1ccccc1)CCc1cc2c(cc1-3)OCO2 ZINC000049808142 563140351 /nfs/dbraw/zinc/14/03/51/563140351.db2.gz SZJVMXBUMGSKBI-UHFFFAOYSA-N 2 0 428.488 3.454 1 0 IGAFRP CN(C(=O)[C@H]([NH3+])CCC[NH3+])[C@H](CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000073224690 563171055 /nfs/dbraw/zinc/17/10/55/563171055.db2.gz PHQBPGSGLRRVOQ-DNQXCXABSA-N 2 0 432.568 3.304 1 0 IGAFRP Cc1cc(N)[nH+]c(CCc2cc(CCc3cc(C)cc(N)[nH+]3)cc(N3CC[NH2+]CC3)c2)c1 ZINC000095585778 563189044 /nfs/dbraw/zinc/18/90/44/563189044.db2.gz VRUCVWIGIZZYJZ-UHFFFAOYSA-N 3 0 430.600 3.238 1 0 IGAFRP CN(C(=O)Cc1cc(Cl)c(Cl)cc1NC(=O)C[NH3+])[C@H]1CCCC[C@@H]1[NH+]1CCCC1 ZINC000006017887 562945844 /nfs/dbraw/zinc/94/58/44/562945844.db2.gz NMMWAQQUKDRFRP-OALUTQOASA-N 2 0 441.403 3.299 1 0 IGAFRP Cc1cnc(N2CC[NH+](CC3CC[NH+](C)CC3)CC2)nc1Oc1ccc(-n2ccnc2)cc1 ZINC000045202968 563125177 /nfs/dbraw/zinc/12/51/77/563125177.db2.gz UUJAPKUGVZBRLZ-UHFFFAOYSA-N 2 0 447.587 3.227 1 0 IGAFRP COc1ccccc1CNCCC[NH2+]CCCC[NH2+]CCCNCc1ccccc1OC ZINC000013803017 563008102 /nfs/dbraw/zinc/00/81/02/563008102.db2.gz SPIYLWWOSSDUFV-UHFFFAOYSA-N 2 0 442.648 3.323 1 0 IGAFRP OC1(C[NH2+]Cc2ccccc2)CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000026992736 563038788 /nfs/dbraw/zinc/03/87/88/563038788.db2.gz XYDQALICSDUWGB-UHFFFAOYSA-N 2 0 444.583 3.298 1 0 IGAFRP CC(C)C[NH2+]CC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)C[NH2+]CC(C)C)ccc1-2 ZINC000096938164 563199751 /nfs/dbraw/zinc/19/97/51/563199751.db2.gz LKKBQUJXWYZCDZ-UHFFFAOYSA-N 2 0 436.556 3.266 1 0 IGAFRP [NH3+]CCCNC(=O)[C@H](C[NH2+]Cc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1 ZINC000038315918 563097407 /nfs/dbraw/zinc/09/74/07/563097407.db2.gz LEUXVEFDUIWOPN-VWLOTQADSA-N 2 0 429.568 3.034 1 0 IGAFRP c1ccc(C[NH2+]Cc2ccc(CN3CC[NH2+]CCc4cccc(c4)CC[NH2+]CC3)cc2)nc1 ZINC000045256182 563127320 /nfs/dbraw/zinc/12/73/20/563127320.db2.gz GWOIPJCJTOGWCG-UHFFFAOYSA-N 3 0 443.639 3.151 1 0 IGAFRP CN(C[C@@](C)(CC[N@@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038321306 563097386 /nfs/dbraw/zinc/09/73/86/563097386.db2.gz BGPCWZSXSNZJJJ-NQHRYMMQSA-N 2 0 441.641 3.339 1 0 IGAFRP c1ccc(C[NH2+]Cc2ccc(C[N@@H+]3CCNCC[NH2+]CCc4cccc(c4)CC3)cc2)nc1 ZINC000045245381 563126485 /nfs/dbraw/zinc/12/64/85/563126485.db2.gz MYSABICLLLMKTA-UHFFFAOYSA-N 3 0 443.639 3.151 1 0 IGAFRP CCCCN1C(=[NH2+])N([C@@H](C)C[N@@H+]2CCC[C@H]2CN2C(N)=[NH+]C[C@H]2C(C)C)C[C@H]1[C@H](C)CC ZINC000061947355 563151443 /nfs/dbraw/zinc/15/14/43/563151443.db2.gz KQHKKXWMEOLBKT-QCBQRGATSA-N 3 0 447.716 3.261 3 0 IGAFRP CC[N@H+](CCn1cccn1)Cc1ccccc1OC[C@@H](O)C[NH+]1CCc2ccccc2C1 ZINC000012712694 562982978 /nfs/dbraw/zinc/98/29/78/562982978.db2.gz RZHKRQGSCJWMLC-VWLOTQADSA-N 2 0 434.584 3.203 3 0 IGAFRP O=C(c1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)s1)N1CCC([NH+]2CCCC2)CC1 ZINC000096284322 563197312 /nfs/dbraw/zinc/19/73/12/563197312.db2.gz DXYZHMYQVXITLW-UHFFFAOYSA-N 2 0 444.645 3.149 1 0 IGAFRP CN(CC[NH+](C)C)c1nc([C@H]([NH3+])Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc21 ZINC000095585981 563189078 /nfs/dbraw/zinc/18/90/78/563189078.db2.gz RMLVHGIFSMSTPF-OAQYLSRUSA-N 2 0 433.535 3.399 1 0 IGAFRP [NH3+]Cc1ccc2c(c1)c(C1CC[NH+](CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000001493955 562922364 /nfs/dbraw/zinc/92/23/64/562922364.db2.gz PBYSLXLVOFLVAY-UHFFFAOYSA-N 2 0 435.547 3.433 1 0 IGAFRP CCc1ccc2[nH]c(=O)c(CN(CC[NH+](CC)CC)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006197726 562946507 /nfs/dbraw/zinc/94/65/07/562946507.db2.gz FZIIYIFHVVITMU-UHFFFAOYSA-N 2 0 445.677 3.061 1 0 IGAFRP CN1CCC[NH+]=C1c1ccc(N2CCN(c3ccc(C4=[NH+]CCCN4C)cc3)CC2)cc1 ZINC000026650256 563034591 /nfs/dbraw/zinc/03/45/91/563034591.db2.gz QBMFUNRMWNDGKK-UHFFFAOYSA-N 2 0 430.600 3.177 1 0 IGAFRP CS(=O)(=O)c1ccc(CC[NH2+]CCCCCC[NH2+][C@H]2CCc3ncccc3C2)cc1 ZINC000027634370 563044814 /nfs/dbraw/zinc/04/48/14/563044814.db2.gz INPJGOTZEGMEJL-QFIPXVFZSA-N 2 0 429.630 3.325 1 0 IGAFRP COC(=O)CCC[NH+]1CCC(C[NH+]2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1 ZINC000029132902 563075801 /nfs/dbraw/zinc/07/58/01/563075801.db2.gz PEGDQHRHFLHPBP-UHFFFAOYSA-N 2 0 438.996 3.341 1 0 IGAFRP C[NH2+][C@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@@H](O)C[NH2+]C(C)(C)C)ccc4[C@H]3CC[C@]12C ZINC000066058944 563156877 /nfs/dbraw/zinc/15/68/77/563156877.db2.gz WSCRKYFIJAKSPG-XCERMYCBSA-N 2 0 430.633 3.229 1 0 IGAFRP [NH3+]Cc1ccc(CCC[NH2+]CCNS(=O)(=O)c2ccc3ccccc3c2Cl)cc1 ZINC000001554301 562922954 /nfs/dbraw/zinc/92/29/54/562922954.db2.gz MFKKOBLWAUMGNF-UHFFFAOYSA-N 2 0 431.989 3.453 1 0 IGAFRP O=C1N[C@@H](Cc2ccc3[nH]cc(CC[N@@H+]4CC[C@@H](C[NH2+]Cc5ccccc5)C4)c3c2)CO1 ZINC000027761021 563046921 /nfs/dbraw/zinc/04/69/21/563046921.db2.gz DZFRWAZJFQMVAM-GMAHTHKFSA-N 2 0 432.568 3.473 1 0 IGAFRP OCCCc1ccc[n+](CCCc2ccc(CCC[n+]3cccc(CCCO)c3)cc2)c1 ZINC000045358635 563132898 /nfs/dbraw/zinc/13/28/98/563132898.db2.gz GEULRYBTHRKHBT-UHFFFAOYSA-N 2 0 434.624 3.377 1 0 IGAFRP C[NH2+][C@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@H](O)C[NH2+]C(C)(C)C)ccc4[C@H]3CC[C@]12C ZINC000066058942 563156875 /nfs/dbraw/zinc/15/68/75/563156875.db2.gz WSCRKYFIJAKSPG-PLRMLGKISA-N 2 0 430.633 3.229 1 0 IGAFRP Cc1ccc(-c2nn(-c3ccc(F)cc3F)cc2C[NH2+]CCN2CC[NH+](C)CC2)cc1 ZINC000096938980 563199873 /nfs/dbraw/zinc/19/98/73/563199873.db2.gz IEAYGPILWPRSDR-UHFFFAOYSA-N 2 0 425.527 3.463 1 0 IGAFRP C[NH2+][C@@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@H](O)C[NH2+]C(C)(C)C)ccc4[C@H]3CC[C@@]21C ZINC000066058943 563156913 /nfs/dbraw/zinc/15/69/13/563156913.db2.gz WSCRKYFIJAKSPG-LZYLELPKSA-N 2 0 430.633 3.229 1 0 IGAFRP CC[N@H+](CCn1cccn1)Cc1ccccc1OC[C@H](O)C[NH+]1CCc2ccccc2C1 ZINC000012712698 562983013 /nfs/dbraw/zinc/98/30/13/562983013.db2.gz RZHKRQGSCJWMLC-RUZDIDTESA-N 2 0 434.584 3.203 3 0 IGAFRP COc1ccc2cc3[n+](cc2c1OCCC[n+]1ccn(C)c1)CCc1cc2c(cc1-3)OCO2 ZINC000040972781 563114939 /nfs/dbraw/zinc/11/49/39/563114939.db2.gz MMSCJIMOLGRVCE-UHFFFAOYSA-N 2 0 445.519 3.183 1 0 IGAFRP COc1ccc(-c2nn(-c3ccc(F)cc3F)cc2C[NH2+]CCN2CC[NH+](C)CC2)cc1 ZINC000096938557 563199816 /nfs/dbraw/zinc/19/98/16/563199816.db2.gz LOYMVXNPXFNJMK-UHFFFAOYSA-N 2 0 441.526 3.163 1 0 IGAFRP Cn1ccc2c1cc[nH+]c2N1CC[NH+](CCCCN2C(=O)SC3(CCCC3)C2=O)CC1 ZINC000034186868 563085746 /nfs/dbraw/zinc/08/57/46/563085746.db2.gz ORDSVYXFMRRIFU-UHFFFAOYSA-N 2 0 441.601 3.484 1 0 IGAFRP C[NH2+]C[C@H]1CC[C@@H]2C[C@@]34[C@@H](C[C@@]35CCC[C@H]5[C@H]2[NH2+]1)[C@@]1(O)C[C@H]2C=C[C@@H]([C@@H]4O)[C@](C)(C2)C1 ZINC000085547424 291356312 /nfs/dbraw/zinc/35/63/12/291356312.db2.gz XUSOODGIZUATTI-YKHCFIHCSA-N 2 0 426.645 3.237 1 0 biogenic,in-vitro IGAFRP CC(C)[NH2+]C[C@H](O)COc1ccc2c(c1)CC[C@H]1[C@@H]3C[C@@H](O)[C@H]([NH+](C)C)[C@@]3(C)CC[C@H]21 ZINC000026504146 563032879 /nfs/dbraw/zinc/03/28/79/563032879.db2.gz DFGVLEYIPSNYJU-WUBDEBRNSA-N 2 0 430.633 3.181 1 0 IGAFRP Cc1cccc(-c2nn(-c3ccc(F)cc3F)cc2C[NH2+]CCN2CC[NH+](C)CC2)c1 ZINC000096938984 563199865 /nfs/dbraw/zinc/19/98/65/563199865.db2.gz QPBDINQDHOOPHU-UHFFFAOYSA-N 2 0 425.527 3.463 1 0 IGAFRP COc1cc2nc(CC[NH2+]Cc3ccccc3)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000036382574 563094043 /nfs/dbraw/zinc/09/40/43/563094043.db2.gz JHEBBNFXKOVQOF-UHFFFAOYSA-N 2 0 435.572 3.485 1 0 IGAFRP C[NH+](C)C1CCN(Cc2ccc(N3CC[NH+](Cc4cccc5[nH]ccc54)CC3)nc2)CC1 ZINC000045201466 563124663 /nfs/dbraw/zinc/12/46/63/563124663.db2.gz LSNLBGYBSAQEMH-UHFFFAOYSA-N 2 0 432.616 3.411 1 0 IGAFRP CC(C)[NH2+]C[C@H](O)COc1ccc2c(c1)CC[C@H]1[C@@H]3C[C@@H](O)[C@@H]([NH+](C)C)[C@@]3(C)CC[C@H]21 ZINC000066263349 563160899 /nfs/dbraw/zinc/16/08/99/563160899.db2.gz DFGVLEYIPSNYJU-YYQJHMLJSA-N 2 0 430.633 3.181 1 0 IGAFRP [NH3+]Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000026665506 563035199 /nfs/dbraw/zinc/03/51/99/563035199.db2.gz YPCHFWUHJRFFHL-NVSKSXHLSA-N 2 0 443.547 3.031 1 0 IGAFRP COc1ccc(C[NH+]2CCN(c3ccccc3)CC2)c2cc(C(=O)NCC[NH+](C)C)oc21 ZINC000028878108 563067685 /nfs/dbraw/zinc/06/76/85/563067685.db2.gz ZTTSTCRESZJJKC-UHFFFAOYSA-N 2 0 436.556 3.055 1 0 IGAFRP OCc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(CO)cc4)cc3)cc2)cc1 ZINC000013837767 563012334 /nfs/dbraw/zinc/01/23/34/563012334.db2.gz VKFHWTITHYBCOA-UHFFFAOYSA-N 2 0 426.560 3.128 1 0 IGAFRP COc1ccc(C(=O)NCCC[NH+]2CCN(CCC[NH+](CC(C)C)CC(C)C)CC2)cc1 ZINC000027206878 563040808 /nfs/dbraw/zinc/04/08/08/563040808.db2.gz OYNBJJSKHZSHAY-UHFFFAOYSA-N 2 0 446.680 3.437 1 0 IGAFRP C[NH+](C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2cc(Cl)ccc2CN1 ZINC000058569285 563144671 /nfs/dbraw/zinc/14/46/71/563144671.db2.gz DTFXMUGNPMSNRG-NRFANRHFSA-N 2 0 439.947 3.324 1 0 IGAFRP Cc1ccccc1-c1nn(-c2ccc(F)c(F)c2)cc1C[NH2+]CCN1CC[NH+](C)CC1 ZINC000096938539 563199824 /nfs/dbraw/zinc/19/98/24/563199824.db2.gz ZKISFLMCKNMGLB-UHFFFAOYSA-N 2 0 425.527 3.463 1 0 IGAFRP O=C(c1ccc(C(=O)N2CC[NH+](C3CCCC3)CC2)cc1)N1CCC([NH+]2CCCC2)CC1 ZINC000096284360 563197280 /nfs/dbraw/zinc/19/72/80/563197280.db2.gz NZTCAQVBEQXBEV-UHFFFAOYSA-N 2 0 438.616 3.087 1 0 IGAFRP Cc1c(C)c(S(=O)(=O)N(CCCCC[NH3+])OCCC[NH3+])c(C)c2c1OC(C)(C)CC2 ZINC000001655140 562924036 /nfs/dbraw/zinc/92/40/36/562924036.db2.gz WSBBVDBQRGSDHL-UHFFFAOYSA-N 2 0 441.638 3.116 1 0 IGAFRP [NH3+]CCNC(=O)[C@H](C[NH2+]Cc1ccc2ccccc2c1)NCc1ccc2ccccc2c1 ZINC000022924629 563025759 /nfs/dbraw/zinc/02/57/59/563025759.db2.gz QZPYDAAHESFSIR-SANMLTNESA-N 2 0 426.564 3.316 1 0 IGAFRP C[NH+]1CCN(c2ccc(-c3cc(NCCN4CCOCC4)c4ccccc4[nH+]3)cc2)CC1 ZINC000028640384 563060156 /nfs/dbraw/zinc/06/01/56/563060156.db2.gz LFDVGAYUTSPXPS-UHFFFAOYSA-N 2 0 431.584 3.398 1 0 IGAFRP O=C(c1ccccc1C(=O)N1CCC([NH+]2CCCC2)CC1)N1CCC([NH+]2CCCC2)CC1 ZINC000096284374 563197267 /nfs/dbraw/zinc/19/72/67/563197267.db2.gz ISABJSIQAAPABZ-UHFFFAOYSA-N 2 0 438.616 3.087 1 0 IGAFRP Cc1c(CCO)sc[n+]1CCCc1ccc(CCC[n+]2csc(CCO)c2C)cc1 ZINC000095595621 563191399 /nfs/dbraw/zinc/19/13/99/563191399.db2.gz AGWBZKGXKKRVBZ-UHFFFAOYSA-N 2 0 446.682 3.337 1 0 IGAFRP