smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCC3(CC2)COCC[NH+]3Cc2ccc(F)cc2)nc1 ZINC001164677549 719529521 /nfs/dbraw/zinc/52/95/21/719529521.db2.gz FMVMOLCHXAXLGZ-SANMLTNESA-N 2 2 466.645 5.029 20 0 JKADLP CCC[N@H+]1CCCC[C@H]1c1ccc(N2CCC3(CC2)COCC[NH+]3Cc2ccc(F)cc2)nc1 ZINC001164677549 719529534 /nfs/dbraw/zinc/52/95/34/719529534.db2.gz FMVMOLCHXAXLGZ-SANMLTNESA-N 2 2 466.645 5.029 20 0 JKADLP CCC[NH+]1CCCC[C@H]1c1ccc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)nc1 ZINC001164677549 719529547 /nfs/dbraw/zinc/52/95/47/719529547.db2.gz FMVMOLCHXAXLGZ-SANMLTNESA-N 2 2 466.645 5.029 20 0 JKADLP CCC[NH+]1CCCC[C@H]1c1ccc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)nc1 ZINC001164677549 719529562 /nfs/dbraw/zinc/52/95/62/719529562.db2.gz FMVMOLCHXAXLGZ-SANMLTNESA-N 2 2 466.645 5.029 20 0 JKADLP Cc1nc(C[N@@H+]2CCCC23CCN(c2[nH+]cnc4c2ccn4Cc2ccc(F)cc2)CC3)cs1 ZINC001164694494 719809943 /nfs/dbraw/zinc/80/99/43/719809943.db2.gz ZAHGXQKBFODMQK-UHFFFAOYSA-N 2 2 476.625 5.019 20 0 JKADLP Cc1nc(C[N@H+]2CCCC23CCN(c2[nH+]cnc4c2ccn4Cc2ccc(F)cc2)CC3)cs1 ZINC001164694494 719809944 /nfs/dbraw/zinc/80/99/44/719809944.db2.gz ZAHGXQKBFODMQK-UHFFFAOYSA-N 2 2 476.625 5.019 20 0 JKADLP COC(=O)c1ccc(-c2ccc(N3CCC4(CCC[N@@H+]4Cc4csc(C)n4)CC3)[nH+]c2C)cc1 ZINC001164692645 719812520 /nfs/dbraw/zinc/81/25/20/719812520.db2.gz QJSZOBOOEIPDOZ-UHFFFAOYSA-N 2 2 476.646 5.244 20 0 JKADLP COC(=O)c1ccc(-c2ccc(N3CCC4(CCC[N@H+]4Cc4csc(C)n4)CC3)[nH+]c2C)cc1 ZINC001164692645 719812521 /nfs/dbraw/zinc/81/25/21/719812521.db2.gz QJSZOBOOEIPDOZ-UHFFFAOYSA-N 2 2 476.646 5.244 20 0 JKADLP Cc1nc(C[N@@H+]2CCCC23CCN(c2[nH+]cnc4c2c(C)c(C)n4Cc2ccccc2)CC3)cs1 ZINC001164692135 719814114 /nfs/dbraw/zinc/81/41/14/719814114.db2.gz MFMBGLSJKNIIME-UHFFFAOYSA-N 2 2 486.689 5.496 20 0 JKADLP Cc1nc(C[N@H+]2CCCC23CCN(c2[nH+]cnc4c2c(C)c(C)n4Cc2ccccc2)CC3)cs1 ZINC001164692135 719814115 /nfs/dbraw/zinc/81/41/15/719814115.db2.gz MFMBGLSJKNIIME-UHFFFAOYSA-N 2 2 486.689 5.496 20 0 JKADLP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCO[C@@H](c3[nH+]cn4c3cccc4Br)C2)nc1 ZINC001164416280 718890879 /nfs/dbraw/zinc/89/08/79/718890879.db2.gz CQQUCGUZCVMCBI-TZIWHRDSSA-N 2 2 484.442 5.007 20 0 JKADLP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCO[C@@H](c3[nH+]cn4c3cccc4Br)C2)nc1 ZINC001164416280 718890881 /nfs/dbraw/zinc/89/08/81/718890881.db2.gz CQQUCGUZCVMCBI-TZIWHRDSSA-N 2 2 484.442 5.007 20 0 JKADLP CC[NH+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc([C@H]3CCCC[N@H+]3CC)cn1)CC2 ZINC001164663415 719355066 /nfs/dbraw/zinc/35/50/66/719355066.db2.gz FDHCONYBYHEYRN-AREMUKBSSA-N 2 2 484.692 5.323 20 0 JKADLP CC[NH+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc([C@H]3CCCC[N@@H+]3CC)cn1)CC2 ZINC001164663415 719355070 /nfs/dbraw/zinc/35/50/70/719355070.db2.gz FDHCONYBYHEYRN-AREMUKBSSA-N 2 2 484.692 5.323 20 0 JKADLP CC[NH+]1CCCC[C@@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@H+]3CC)nc1 ZINC001164663415 719355073 /nfs/dbraw/zinc/35/50/73/719355073.db2.gz FDHCONYBYHEYRN-AREMUKBSSA-N 2 2 484.692 5.323 20 0 JKADLP CC[NH+]1CCCC[C@@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@@H+]3CC)nc1 ZINC001164663415 719355077 /nfs/dbraw/zinc/35/50/77/719355077.db2.gz FDHCONYBYHEYRN-AREMUKBSSA-N 2 2 484.692 5.323 20 0 JKADLP CC[NH+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc([C@@H]3CCCC[N@H+]3CC)cn1)CC2 ZINC001164663416 719355224 /nfs/dbraw/zinc/35/52/24/719355224.db2.gz FDHCONYBYHEYRN-SANMLTNESA-N 2 2 484.692 5.323 20 0 JKADLP CC[NH+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc([C@@H]3CCCC[N@@H+]3CC)cn1)CC2 ZINC001164663416 719355227 /nfs/dbraw/zinc/35/52/27/719355227.db2.gz FDHCONYBYHEYRN-SANMLTNESA-N 2 2 484.692 5.323 20 0 JKADLP CC[NH+]1CCCC[C@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@H+]3CC)nc1 ZINC001164663416 719355229 /nfs/dbraw/zinc/35/52/29/719355229.db2.gz FDHCONYBYHEYRN-SANMLTNESA-N 2 2 484.692 5.323 20 0 JKADLP CC[NH+]1CCCC[C@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@@H+]3CC)nc1 ZINC001164663416 719355230 /nfs/dbraw/zinc/35/52/30/719355230.db2.gz FDHCONYBYHEYRN-SANMLTNESA-N 2 2 484.692 5.323 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3CCC4(CC3)C[N@H+](Cc3cccs3)CCO4)c12 ZINC001164699296 719898207 /nfs/dbraw/zinc/89/82/07/719898207.db2.gz ZHXJIRJUAJSJDB-UHFFFAOYSA-N 2 2 487.673 5.029 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3CCC4(CC3)C[N@@H+](Cc3cccs3)CCO4)c12 ZINC001164699296 719898208 /nfs/dbraw/zinc/89/82/08/719898208.db2.gz ZHXJIRJUAJSJDB-UHFFFAOYSA-N 2 2 487.673 5.029 20 0 JKADLP CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N2CCC3(CC2)C[N@H+](Cc2cccs2)CCO3)n1 ZINC001164705946 719898465 /nfs/dbraw/zinc/89/84/65/719898465.db2.gz GHBOYIAZYWWKNK-UHFFFAOYSA-N 2 2 499.750 5.083 20 0 JKADLP CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N2CCC3(CC2)C[N@@H+](Cc2cccs2)CCO3)n1 ZINC001164705946 719898467 /nfs/dbraw/zinc/89/84/67/719898467.db2.gz GHBOYIAZYWWKNK-UHFFFAOYSA-N 2 2 499.750 5.083 20 0 JKADLP Cc1cccc2c(C)cc(N3CC[C@@]4(C3)C[N@H+](CC3CC3)C[C@H]4COCc3cccnc3)[nH+]c12 ZINC001164748443 720873434 /nfs/dbraw/zinc/87/34/34/720873434.db2.gz DTZARSJVOJLVLQ-SVEHJYQDSA-N 2 2 456.634 5.002 20 0 JKADLP Cc1cccc2c(C)cc(N3CC[C@@]4(C3)C[N@@H+](CC3CC3)C[C@H]4COCc3cccnc3)[nH+]c12 ZINC001164748443 720873437 /nfs/dbraw/zinc/87/34/37/720873437.db2.gz DTZARSJVOJLVLQ-SVEHJYQDSA-N 2 2 456.634 5.002 20 0 JKADLP Cc1sc2nc(C[NH+]3CCCC3)nc(N3CC(c4[nH+]cn5cc(-c6ccoc6)ccc45)C3)c2c1C ZINC001165016290 721768354 /nfs/dbraw/zinc/76/83/54/721768354.db2.gz VRUINPYWMDEKAV-UHFFFAOYSA-N 2 2 484.629 5.415 20 0 JKADLP COC(=O)c1ccc(-c2ccc(N3CCC4(C[C@H]([N@H+](C)Cc5ccccc5)CO4)CC3)[nH+]c2C)cc1 ZINC001164842301 720708146 /nfs/dbraw/zinc/70/81/46/720708146.db2.gz XYAMTPAMQKIBNT-SANMLTNESA-N 2 2 485.628 5.104 20 0 JKADLP COC(=O)c1ccc(-c2ccc(N3CCC4(C[C@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)[nH+]c2C)cc1 ZINC001164842301 720708158 /nfs/dbraw/zinc/70/81/58/720708158.db2.gz XYAMTPAMQKIBNT-SANMLTNESA-N 2 2 485.628 5.104 20 0 JKADLP COC(=O)c1ccc(-c2ccc(N3CCC4(CC([N@H+](C)Cc5ccncc5)C4)CC3)[nH+]c2C)cc1 ZINC001164795055 721499073 /nfs/dbraw/zinc/49/90/73/721499073.db2.gz BUTDXQGWQZOAHG-UHFFFAOYSA-N 2 2 470.617 5.120 20 0 JKADLP COC(=O)c1ccc(-c2ccc(N3CCC4(CC([N@@H+](C)Cc5ccncc5)C4)CC3)[nH+]c2C)cc1 ZINC001164795055 721499077 /nfs/dbraw/zinc/49/90/77/721499077.db2.gz BUTDXQGWQZOAHG-UHFFFAOYSA-N 2 2 470.617 5.120 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@H+](C)Cc5ccccn5)[C@@H]4C3)c12 ZINC001165026754 721823936 /nfs/dbraw/zinc/82/39/36/721823936.db2.gz QASOBKVQBCXQAU-WYMJOSIYSA-N 2 2 480.660 5.228 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@@H+](C)Cc5ccccn5)[C@@H]4C3)c12 ZINC001165026754 721823937 /nfs/dbraw/zinc/82/39/37/721823937.db2.gz QASOBKVQBCXQAU-WYMJOSIYSA-N 2 2 480.660 5.228 20 0 JKADLP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[NH+]3CC)nc1 ZINC001164665414 719355625 /nfs/dbraw/zinc/35/56/25/719355625.db2.gz WTHRDBZDBAUIMO-HHHXNRCGSA-N 2 2 498.719 5.713 20 0 JKADLP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[NH+]3CC)nc1 ZINC001164665414 719355628 /nfs/dbraw/zinc/35/56/28/719355628.db2.gz WTHRDBZDBAUIMO-HHHXNRCGSA-N 2 2 498.719 5.713 20 0 JKADLP CCC[NH+]1CCCC[C@@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@H+]3CC)nc1 ZINC001164665414 719355631 /nfs/dbraw/zinc/35/56/31/719355631.db2.gz WTHRDBZDBAUIMO-HHHXNRCGSA-N 2 2 498.719 5.713 20 0 JKADLP CCC[NH+]1CCCC[C@@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@@H+]3CC)nc1 ZINC001164665414 719355634 /nfs/dbraw/zinc/35/56/34/719355634.db2.gz WTHRDBZDBAUIMO-HHHXNRCGSA-N 2 2 498.719 5.713 20 0 JKADLP Cc1cccc2c(C)cc(N3CC[C@]4(C3)C[N@H+](CC3CC3)C[C@H]4COCc3cccnc3)[nH+]c12 ZINC001164748438 720873146 /nfs/dbraw/zinc/87/31/46/720873146.db2.gz DTZARSJVOJLVLQ-ABYGYWHVSA-N 2 2 456.634 5.002 20 0 JKADLP Cc1cccc2c(C)cc(N3CC[C@]4(C3)C[N@@H+](CC3CC3)C[C@H]4COCc3cccnc3)[nH+]c12 ZINC001164748438 720873148 /nfs/dbraw/zinc/87/31/48/720873148.db2.gz DTZARSJVOJLVLQ-ABYGYWHVSA-N 2 2 456.634 5.002 20 0 JKADLP Cc1cccc2c(C)cc(N3CC[C@]4(C3)C[N@H+](CC3CC3)C[C@@H]4COCc3cccnc3)[nH+]c12 ZINC001164748445 720873164 /nfs/dbraw/zinc/87/31/64/720873164.db2.gz DTZARSJVOJLVLQ-VAVYLYDRSA-N 2 2 456.634 5.002 20 0 JKADLP Cc1cccc2c(C)cc(N3CC[C@]4(C3)C[N@@H+](CC3CC3)C[C@@H]4COCc3cccnc3)[nH+]c12 ZINC001164748445 720873167 /nfs/dbraw/zinc/87/31/67/720873167.db2.gz DTZARSJVOJLVLQ-VAVYLYDRSA-N 2 2 456.634 5.002 20 0 JKADLP CC(C)[N@H+](C)Cc1cnc2n1CCN(c1nc(C[NH+](C)C)nc3scc(-c4ccccc4)c31)[C@@H]2C ZINC001164862401 721013642 /nfs/dbraw/zinc/01/36/42/721013642.db2.gz QFMXYJYXLSVIPX-LJQANCHMSA-N 2 2 489.693 5.038 20 0 JKADLP CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1nc(C[NH+](C)C)nc3scc(-c4ccccc4)c31)[C@@H]2C ZINC001164862401 721013645 /nfs/dbraw/zinc/01/36/45/721013645.db2.gz QFMXYJYXLSVIPX-LJQANCHMSA-N 2 2 489.693 5.038 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3C[C@@H]4CCC[C@H]([N@H+](C)Cc5ccccn5)[C@H]4C3)c12 ZINC001165026753 721823960 /nfs/dbraw/zinc/82/39/60/721823960.db2.gz QASOBKVQBCXQAU-URORMMCBSA-N 2 2 480.660 5.228 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3C[C@@H]4CCC[C@H]([N@@H+](C)Cc5ccccn5)[C@H]4C3)c12 ZINC001165026753 721823962 /nfs/dbraw/zinc/82/39/62/721823962.db2.gz QASOBKVQBCXQAU-URORMMCBSA-N 2 2 480.660 5.228 20 0 JKADLP CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCO[C@@H](c3[nH+]cn4c3cccc4Br)C2)nc1 ZINC001164416279 718890959 /nfs/dbraw/zinc/89/09/59/718890959.db2.gz CQQUCGUZCVMCBI-PZJWPPBQSA-N 2 2 484.442 5.007 20 0 JKADLP CCC[N@H+]1CCCC[C@H]1c1ccc(N2CCO[C@@H](c3[nH+]cn4c3cccc4Br)C2)nc1 ZINC001164416279 718890962 /nfs/dbraw/zinc/89/09/62/718890962.db2.gz CQQUCGUZCVMCBI-PZJWPPBQSA-N 2 2 484.442 5.007 20 0 JKADLP Cc1nc(C[N@@H+]2CCCC23CCN(c2[nH+]cnc4c2ccn4Cc2cccc(F)c2)CC3)cs1 ZINC001164694029 719809861 /nfs/dbraw/zinc/80/98/61/719809861.db2.gz UBMWSBQSTIXXDP-UHFFFAOYSA-N 2 2 476.625 5.019 20 0 JKADLP Cc1nc(C[N@H+]2CCCC23CCN(c2[nH+]cnc4c2ccn4Cc2cccc(F)c2)CC3)cs1 ZINC001164694029 719809862 /nfs/dbraw/zinc/80/98/62/719809862.db2.gz UBMWSBQSTIXXDP-UHFFFAOYSA-N 2 2 476.625 5.019 20 0 JKADLP COC(=O)c1ccc(-c2ccc(N3CCC4(C[C@@H]([N@H+](C)Cc5ccccc5)CO4)CC3)[nH+]c2C)cc1 ZINC001164842300 720709002 /nfs/dbraw/zinc/70/90/02/720709002.db2.gz XYAMTPAMQKIBNT-AREMUKBSSA-N 2 2 485.628 5.104 20 0 JKADLP COC(=O)c1ccc(-c2ccc(N3CCC4(C[C@@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)[nH+]c2C)cc1 ZINC001164842300 720709011 /nfs/dbraw/zinc/70/90/11/720709011.db2.gz XYAMTPAMQKIBNT-AREMUKBSSA-N 2 2 485.628 5.104 20 0 JKADLP c1cc(-c2ccc3c(C4CN(c5ccc6c(n5)CC[N@@H+](Cc5ccccc5)C6)C4)[nH+]cn3c2)co1 ZINC001165016492 721767376 /nfs/dbraw/zinc/76/73/76/721767376.db2.gz XDWQYODYTYRAAI-UHFFFAOYSA-N 2 2 461.569 5.151 20 0 JKADLP c1cc(-c2ccc3c(C4CN(c5ccc6c(n5)CC[N@H+](Cc5ccccc5)C6)C4)[nH+]cn3c2)co1 ZINC001165016492 721767380 /nfs/dbraw/zinc/76/73/80/721767380.db2.gz XDWQYODYTYRAAI-UHFFFAOYSA-N 2 2 461.569 5.151 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3C[C@@H]4CCC[C@H]([N@H+](C)Cc5ccccn5)[C@@H]4C3)c12 ZINC001165026752 721823793 /nfs/dbraw/zinc/82/37/93/721823793.db2.gz QASOBKVQBCXQAU-OIKPOIBNSA-N 2 2 480.660 5.228 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3C[C@@H]4CCC[C@H]([N@@H+](C)Cc5ccccn5)[C@@H]4C3)c12 ZINC001165026752 721823795 /nfs/dbraw/zinc/82/37/95/721823795.db2.gz QASOBKVQBCXQAU-OIKPOIBNSA-N 2 2 480.660 5.228 20 0 JKADLP C[NH+](C)Cc1nc2scc(-c3ccccc3)c2c(N2CCC3(CC[N@H+](Cc4cccnc4)C3)CC2)n1 ZINC001164964192 722023554 /nfs/dbraw/zinc/02/35/54/722023554.db2.gz VSUUAESPVKDCEZ-UHFFFAOYSA-N 2 2 498.700 5.307 20 0 JKADLP C[NH+](C)Cc1nc2scc(-c3ccccc3)c2c(N2CCC3(CC[N@@H+](Cc4cccnc4)C3)CC2)n1 ZINC001164964192 722023557 /nfs/dbraw/zinc/02/35/57/722023557.db2.gz VSUUAESPVKDCEZ-UHFFFAOYSA-N 2 2 498.700 5.307 20 0 JKADLP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCO[C@H](c3[nH+]cn4c3cccc4Br)C2)nc1 ZINC001164416277 718890936 /nfs/dbraw/zinc/89/09/36/718890936.db2.gz CQQUCGUZCVMCBI-CTNGQTDRSA-N 2 2 484.442 5.007 20 0 JKADLP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCO[C@H](c3[nH+]cn4c3cccc4Br)C2)nc1 ZINC001164416277 718890938 /nfs/dbraw/zinc/89/09/38/718890938.db2.gz CQQUCGUZCVMCBI-CTNGQTDRSA-N 2 2 484.442 5.007 20 0 JKADLP CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)ccc1C[NH+]1CCCC1)CC2 ZINC001164659523 719351264 /nfs/dbraw/zinc/35/12/64/719351264.db2.gz QJUVWFLDFJEZRH-UHFFFAOYSA-N 2 2 491.083 5.026 20 0 JKADLP CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)ccc1C[NH+]1CCCC1)CC2 ZINC001164659523 719351265 /nfs/dbraw/zinc/35/12/65/719351265.db2.gz QJUVWFLDFJEZRH-UHFFFAOYSA-N 2 2 491.083 5.026 20 0 JKADLP Cc1cccc2c(C)cc(N3CC[C@@]4(C3)C[N@H+](CC3CC3)C[C@@H]4COCc3cccnc3)[nH+]c12 ZINC001164748441 720873273 /nfs/dbraw/zinc/87/32/73/720873273.db2.gz DTZARSJVOJLVLQ-IRPSRAIASA-N 2 2 456.634 5.002 20 0 JKADLP Cc1cccc2c(C)cc(N3CC[C@@]4(C3)C[N@@H+](CC3CC3)C[C@@H]4COCc3cccnc3)[nH+]c12 ZINC001164748441 720873276 /nfs/dbraw/zinc/87/32/76/720873276.db2.gz DTZARSJVOJLVLQ-IRPSRAIASA-N 2 2 456.634 5.002 20 0 JKADLP CC(C)[N@H+](C)Cc1cnc2n1CCN(c1nc(C[NH+](C)C)nc3scc(-c4ccccc4)c31)[C@H]2C ZINC001164862399 721013585 /nfs/dbraw/zinc/01/35/85/721013585.db2.gz QFMXYJYXLSVIPX-IBGZPJMESA-N 2 2 489.693 5.038 20 0 JKADLP CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1nc(C[NH+](C)C)nc3scc(-c4ccccc4)c31)[C@H]2C ZINC001164862399 721013591 /nfs/dbraw/zinc/01/35/91/721013591.db2.gz QFMXYJYXLSVIPX-IBGZPJMESA-N 2 2 489.693 5.038 20 0 JKADLP Brc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Br)c1OCc1ccccc1 ZINC000010314159 555679177 /nfs/dbraw/zinc/67/91/77/555679177.db2.gz SCUXRFQNHUUBRP-UHFFFAOYSA-N 2 2 479.216 5.167 20 0 JKADLP CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCO[C@H](c3[nH+]cn4c3cccc4Br)C2)nc1 ZINC001164416278 718891272 /nfs/dbraw/zinc/89/12/72/718891272.db2.gz CQQUCGUZCVMCBI-FPOVZHCZSA-N 2 2 484.442 5.007 20 0 JKADLP CCC[N@H+]1CCCC[C@H]1c1ccc(N2CCO[C@H](c3[nH+]cn4c3cccc4Br)C2)nc1 ZINC001164416278 718891273 /nfs/dbraw/zinc/89/12/73/718891273.db2.gz CQQUCGUZCVMCBI-FPOVZHCZSA-N 2 2 484.442 5.007 20 0 JKADLP CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[NH+]3CC)nc1 ZINC001164665415 719355195 /nfs/dbraw/zinc/35/51/95/719355195.db2.gz WTHRDBZDBAUIMO-MHZLTWQESA-N 2 2 498.719 5.713 20 0 JKADLP CCC[N@H+]1CCCC[C@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[NH+]3CC)nc1 ZINC001164665415 719355198 /nfs/dbraw/zinc/35/51/98/719355198.db2.gz WTHRDBZDBAUIMO-MHZLTWQESA-N 2 2 498.719 5.713 20 0 JKADLP CCC[NH+]1CCCC[C@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@H+]3CC)nc1 ZINC001164665415 719355201 /nfs/dbraw/zinc/35/52/01/719355201.db2.gz WTHRDBZDBAUIMO-MHZLTWQESA-N 2 2 498.719 5.713 20 0 JKADLP CCC[NH+]1CCCC[C@H]1c1ccc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@@H+]3CC)nc1 ZINC001164665415 719355203 /nfs/dbraw/zinc/35/52/03/719355203.db2.gz WTHRDBZDBAUIMO-MHZLTWQESA-N 2 2 498.719 5.713 20 0 JKADLP CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CC2)COCC[NH+]3Cc2ccc(F)cc2)nc1 ZINC001164677548 719531009 /nfs/dbraw/zinc/53/10/09/719531009.db2.gz FMVMOLCHXAXLGZ-AREMUKBSSA-N 2 2 466.645 5.029 20 0 JKADLP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CC2)COCC[NH+]3Cc2ccc(F)cc2)nc1 ZINC001164677548 719531026 /nfs/dbraw/zinc/53/10/26/719531026.db2.gz FMVMOLCHXAXLGZ-AREMUKBSSA-N 2 2 466.645 5.029 20 0 JKADLP CCC[NH+]1CCCC[C@@H]1c1ccc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)nc1 ZINC001164677548 719531036 /nfs/dbraw/zinc/53/10/36/719531036.db2.gz FMVMOLCHXAXLGZ-AREMUKBSSA-N 2 2 466.645 5.029 20 0 JKADLP CCC[NH+]1CCCC[C@@H]1c1ccc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)nc1 ZINC001164677548 719531049 /nfs/dbraw/zinc/53/10/49/719531049.db2.gz FMVMOLCHXAXLGZ-AREMUKBSSA-N 2 2 466.645 5.029 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3CCC4(CC([N@H+](C)Cc5ccncc5)C4)CC3)c12 ZINC001164796960 721500166 /nfs/dbraw/zinc/50/01/66/721500166.db2.gz ZZDDLDKFCSWGGC-UHFFFAOYSA-N 2 2 480.660 5.372 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3CCC4(CC([N@@H+](C)Cc5ccncc5)C4)CC3)c12 ZINC001164796960 721500171 /nfs/dbraw/zinc/50/01/71/721500171.db2.gz ZZDDLDKFCSWGGC-UHFFFAOYSA-N 2 2 480.660 5.372 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@H+](C)Cc5ccccn5)[C@H]4C3)c12 ZINC001165026751 721823852 /nfs/dbraw/zinc/82/38/52/721823852.db2.gz QASOBKVQBCXQAU-DOEKTCAHSA-N 2 2 480.660 5.228 20 0 JKADLP Cc1c(C)n(Cc2ccccc2)c2nc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@@H+](C)Cc5ccccn5)[C@H]4C3)c12 ZINC001165026751 721823854 /nfs/dbraw/zinc/82/38/54/721823854.db2.gz QASOBKVQBCXQAU-DOEKTCAHSA-N 2 2 480.660 5.228 20 0 JKADLP