smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name FC(F)(F)c1cc(C[N@H+]2CCCC3(CC[NH2+]CC3)C2)cc(C(F)(F)F)c1 ZINC000003956324 204022388 /nfs/dbraw/zinc/02/23/88/204022388.db2.gz QSADEYQVTBQHEC-UHFFFAOYSA-N 2 1 380.376 4.690 20 0 GJADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ccc(C(C)(C)C)cn3)C[C@H]21 ZINC001165025280 721831395 /nfs/dbraw/zinc/83/13/95/721831395.db2.gz MOGDBMWHSGETQJ-STZQEDGTSA-N 2 1 378.564 4.511 20 0 GJADMP Cc1ccc2cc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@H+](C)Cc5ccccn5)[C@@H]4C3)c2c1 ZINC001165025527 721811428 /nfs/dbraw/zinc/81/14/28/721811428.db2.gz NGOFYFRPDZIIGM-TUACAJSNSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1ccc2cc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@@H+](C)Cc5ccccn5)[C@@H]4C3)c2c1 ZINC001165025527 721811430 /nfs/dbraw/zinc/81/14/30/721811430.db2.gz NGOFYFRPDZIIGM-TUACAJSNSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cc2ccccc2c(N2C[C@@H]3CCC[C@H]([N@@H+](C)Cc4ccccn4)[C@@H]3C2)[nH+]1 ZINC001165028830 721818462 /nfs/dbraw/zinc/81/84/62/721818462.db2.gz XTTGATYZUOLMQO-ZTCOLXNVSA-N 2 1 386.543 4.675 20 0 GJADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ccc(C(C)(C)C)cn3)C[C@@H]21 ZINC001165025277 721831388 /nfs/dbraw/zinc/83/13/88/721831388.db2.gz MOGDBMWHSGETQJ-BVYCBKJFSA-N 2 1 378.564 4.511 20 0 GJADMP Cc1cc2ccccc2c(N2C[C@@H]3CCC[C@H]([N@@H+](C)Cc4ccccn4)[C@H]3C2)[nH+]1 ZINC001165028821 721818551 /nfs/dbraw/zinc/81/85/51/721818551.db2.gz XTTGATYZUOLMQO-OYDLWJJNSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2cc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@H+](C)Cc5ccccn5)[C@H]4C3)c12 ZINC001165028917 721827995 /nfs/dbraw/zinc/82/79/95/721827995.db2.gz VXRVTFOCNWAZBX-ACIOBRDBSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2cc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@@H+](C)Cc5ccccn5)[C@H]4C3)c12 ZINC001165028917 721827996 /nfs/dbraw/zinc/82/79/96/721827996.db2.gz VXRVTFOCNWAZBX-ACIOBRDBSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2cc[nH+]c(N3C[C@@H]4CCC[C@H]([N@H+](C)Cc5ccccn5)[C@@H]4C3)c12 ZINC001165028927 721828081 /nfs/dbraw/zinc/82/80/81/721828081.db2.gz VXRVTFOCNWAZBX-WWNPGLIZSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2cc[nH+]c(N3C[C@@H]4CCC[C@H]([N@@H+](C)Cc5ccccn5)[C@@H]4C3)c12 ZINC001165028927 721828085 /nfs/dbraw/zinc/82/80/85/721828085.db2.gz VXRVTFOCNWAZBX-WWNPGLIZSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2c1cc[nH+]c2N1C[C@@H]2CCC[C@H]([N@H+](C)Cc3ccccn3)[C@@H]2C1 ZINC001165025980 721812923 /nfs/dbraw/zinc/81/29/23/721812923.db2.gz OSMHINOFNSAGGR-IEXUWNMDSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2c1cc[nH+]c2N1C[C@@H]2CCC[C@H]([N@@H+](C)Cc3ccccn3)[C@@H]2C1 ZINC001165025980 721812924 /nfs/dbraw/zinc/81/29/24/721812924.db2.gz OSMHINOFNSAGGR-IEXUWNMDSA-N 2 1 386.543 4.675 20 0 GJADMP CCC[N@H+]1CCCC[C@H]1c1ccc(N2CCCC[C@H]2CC[NH+]2CCCC2)nc1 ZINC001165047876 721978073 /nfs/dbraw/zinc/97/80/73/721978073.db2.gz BGHZEJHCEPMJJG-GOTSBHOMSA-N 2 1 384.612 4.863 20 0 GJADMP Cc1cc2ccccc2c(N2C[C@@H]3CCC[C@@H]([N@@H+](C)Cc4ccccn4)[C@H]3C2)[nH+]1 ZINC001165028816 721818390 /nfs/dbraw/zinc/81/83/90/721818390.db2.gz XTTGATYZUOLMQO-NKKJXINNSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cc2ccccc2c(N2C[C@@H]3CCC[C@@H]([N@@H+](C)Cc4ccccn4)[C@@H]3C2)[nH+]1 ZINC001165028825 721818673 /nfs/dbraw/zinc/81/86/73/721818673.db2.gz XTTGATYZUOLMQO-TUACAJSNSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2cc[nH+]c(N3C[C@@H]4CCC[C@H]([N@H+](C)Cc5ccccn5)[C@H]4C3)c12 ZINC001165028923 721828271 /nfs/dbraw/zinc/82/82/71/721828271.db2.gz VXRVTFOCNWAZBX-PMVMPFDFSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2cc[nH+]c(N3C[C@@H]4CCC[C@H]([N@@H+](C)Cc5ccccn5)[C@H]4C3)c12 ZINC001165028923 721828272 /nfs/dbraw/zinc/82/82/72/721828272.db2.gz VXRVTFOCNWAZBX-PMVMPFDFSA-N 2 1 386.543 4.675 20 0 GJADMP C[N@@H+](Cc1ccncc1)C1CC2(C1)CC[NH+](C(C)(C)c1ccnc(Cl)c1)CC2 ZINC001164795584 721504771 /nfs/dbraw/zinc/50/47/71/721504771.db2.gz LZJZACOIYDBHQP-UHFFFAOYSA-N 2 1 398.982 4.742 20 0 GJADMP C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[NH+](C(C)(C)c3ccnc(Cl)c3)C[C@@H]21 ZINC001165028221 721831655 /nfs/dbraw/zinc/83/16/55/721831655.db2.gz UWIFGYUECXHGNX-JRGCBEDISA-N 2 1 398.982 4.598 20 0 GJADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[NH+](C(C)(C)c3ccnc(Cl)c3)C[C@@H]21 ZINC001165028221 721831657 /nfs/dbraw/zinc/83/16/57/721831657.db2.gz UWIFGYUECXHGNX-JRGCBEDISA-N 2 1 398.982 4.598 20 0 GJADMP C[NH+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[N@@H+](C(C)(C)c3ccnc(Cl)c3)C[C@@H]21 ZINC001165028221 721831658 /nfs/dbraw/zinc/83/16/58/721831658.db2.gz UWIFGYUECXHGNX-JRGCBEDISA-N 2 1 398.982 4.598 20 0 GJADMP C[NH+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[N@H+](C(C)(C)c3ccnc(Cl)c3)C[C@@H]21 ZINC001165028221 721831661 /nfs/dbraw/zinc/83/16/61/721831661.db2.gz UWIFGYUECXHGNX-JRGCBEDISA-N 2 1 398.982 4.598 20 0 GJADMP Cc1ccc2cc[nH+]c(N3C[C@@H]4CCC[C@H]([N@H+](C)Cc5ccccn5)[C@H]4C3)c2c1 ZINC001165025526 721811592 /nfs/dbraw/zinc/81/15/92/721811592.db2.gz NGOFYFRPDZIIGM-OYDLWJJNSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1ccc2cc[nH+]c(N3C[C@@H]4CCC[C@H]([N@@H+](C)Cc5ccccn5)[C@H]4C3)c2c1 ZINC001165025526 721811593 /nfs/dbraw/zinc/81/15/93/721811593.db2.gz NGOFYFRPDZIIGM-OYDLWJJNSA-N 2 1 386.543 4.675 20 0 GJADMP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCCC[C@@H]2CC[NH+]2CCCC2)nc1 ZINC001165047872 721978162 /nfs/dbraw/zinc/97/81/62/721978162.db2.gz BGHZEJHCEPMJJG-DHIUTWEWSA-N 2 1 384.612 4.863 20 0 GJADMP Cc1cccc2c1cc[nH+]c2N1C[C@@H]2CCC[C@@H]([N@H+](C)Cc3ccccn3)[C@@H]2C1 ZINC001165025983 721813137 /nfs/dbraw/zinc/81/31/37/721813137.db2.gz OSMHINOFNSAGGR-WUMKDDEVSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2c1cc[nH+]c2N1C[C@@H]2CCC[C@@H]([N@@H+](C)Cc3ccccn3)[C@@H]2C1 ZINC001165025983 721813138 /nfs/dbraw/zinc/81/31/38/721813138.db2.gz OSMHINOFNSAGGR-WUMKDDEVSA-N 2 1 386.543 4.675 20 0 GJADMP CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCCC[C@H]2CC[NH+]2CCCC2)nc1 ZINC001165047880 721978256 /nfs/dbraw/zinc/97/82/56/721978256.db2.gz BGHZEJHCEPMJJG-XZOQPEGZSA-N 2 1 384.612 4.863 20 0 GJADMP Cc1nc(C[N@H+]2CCCC23CCN(c2[nH+]c(C)cc4ccccc42)CC3)cs1 ZINC001164691556 719811486 /nfs/dbraw/zinc/81/14/86/719811486.db2.gz HBLLILBMVKQNPR-UHFFFAOYSA-N 2 1 392.572 4.943 20 0 GJADMP Cc1cccc2c1cc[nH+]c2N1CCC2(CC([N@H+](C)Cc3ccncc3)C2)CC1 ZINC001164792905 721496038 /nfs/dbraw/zinc/49/60/38/721496038.db2.gz VFDDZLZIPPTYAI-UHFFFAOYSA-N 2 1 386.543 4.819 20 0 GJADMP Cc1cccc2c1cc[nH+]c2N1CCC2(CC([N@@H+](C)Cc3ccncc3)C2)CC1 ZINC001164792905 721496040 /nfs/dbraw/zinc/49/60/40/721496040.db2.gz VFDDZLZIPPTYAI-UHFFFAOYSA-N 2 1 386.543 4.819 20 0 GJADMP Cc1cc2ccccc2c(N2CCC3(CC([N@@H+](C)Cc4ccncc4)C3)CC2)[nH+]1 ZINC001164795721 721497977 /nfs/dbraw/zinc/49/79/77/721497977.db2.gz KQIWRCZGRLFENY-UHFFFAOYSA-N 2 1 386.543 4.819 20 0 GJADMP Cc1ccc2cc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@H+](C)Cc5ccccn5)[C@H]4C3)c2c1 ZINC001165025525 721811623 /nfs/dbraw/zinc/81/16/23/721811623.db2.gz NGOFYFRPDZIIGM-NKKJXINNSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1ccc2cc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@@H+](C)Cc5ccccn5)[C@H]4C3)c2c1 ZINC001165025525 721811624 /nfs/dbraw/zinc/81/16/24/721811624.db2.gz NGOFYFRPDZIIGM-NKKJXINNSA-N 2 1 386.543 4.675 20 0 GJADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ccc(C(C)(C)C)cn3)C[C@@H]21 ZINC001165025286 721831267 /nfs/dbraw/zinc/83/12/67/721831267.db2.gz MOGDBMWHSGETQJ-YUXAGFNASA-N 2 1 378.564 4.511 20 0 GJADMP C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2C[NH+](C(C)(C)c3ccnc(Cl)c3)C[C@H]21 ZINC001165028217 721831746 /nfs/dbraw/zinc/83/17/46/721831746.db2.gz UWIFGYUECXHGNX-IOMROCGXSA-N 2 1 398.982 4.598 20 0 GJADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2C[NH+](C(C)(C)c3ccnc(Cl)c3)C[C@H]21 ZINC001165028217 721831747 /nfs/dbraw/zinc/83/17/47/721831747.db2.gz UWIFGYUECXHGNX-IOMROCGXSA-N 2 1 398.982 4.598 20 0 GJADMP C[NH+](Cc1ccccn1)[C@@H]1CCC[C@H]2C[N@@H+](C(C)(C)c3ccnc(Cl)c3)C[C@H]21 ZINC001165028217 721831749 /nfs/dbraw/zinc/83/17/49/721831749.db2.gz UWIFGYUECXHGNX-IOMROCGXSA-N 2 1 398.982 4.598 20 0 GJADMP C[NH+](Cc1ccccn1)[C@@H]1CCC[C@H]2C[N@H+](C(C)(C)c3ccnc(Cl)c3)C[C@H]21 ZINC001165028217 721831750 /nfs/dbraw/zinc/83/17/50/721831750.db2.gz UWIFGYUECXHGNX-IOMROCGXSA-N 2 1 398.982 4.598 20 0 GJADMP CCC[N@H+]1CCCC[C@H]1c1ccc(N2CCCC[C@@H]2CC[NH+]2CCCC2)nc1 ZINC001165047878 721978169 /nfs/dbraw/zinc/97/81/69/721978169.db2.gz BGHZEJHCEPMJJG-PKTZIBPZSA-N 2 1 384.612 4.863 20 0 GJADMP Cc1nc(C[N@@H+]2CCCC23CCN(c2[nH+]ccc4cccc(C)c42)CC3)cs1 ZINC001164693483 719815305 /nfs/dbraw/zinc/81/53/05/719815305.db2.gz VJEDPHZQVOHFES-UHFFFAOYSA-N 2 1 392.572 4.943 20 0 GJADMP Cc1nc(C[N@H+]2CCCC23CCN(c2[nH+]ccc4cccc(C)c42)CC3)cs1 ZINC001164693483 719815306 /nfs/dbraw/zinc/81/53/06/719815306.db2.gz VJEDPHZQVOHFES-UHFFFAOYSA-N 2 1 392.572 4.943 20 0 GJADMP Cc1cccc2c1cc[nH+]c2N1C[C@@H]2CCC[C@H]([N@H+](C)Cc3ccccn3)[C@H]2C1 ZINC001165025981 721812725 /nfs/dbraw/zinc/81/27/25/721812725.db2.gz OSMHINOFNSAGGR-IGKWTDBASA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2c1cc[nH+]c2N1C[C@@H]2CCC[C@H]([N@@H+](C)Cc3ccccn3)[C@H]2C1 ZINC001165025981 721812727 /nfs/dbraw/zinc/81/27/27/721812727.db2.gz OSMHINOFNSAGGR-IGKWTDBASA-N 2 1 386.543 4.675 20 0 GJADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ccc(C(C)(C)C)cn3)C[C@H]21 ZINC001165025283 721831465 /nfs/dbraw/zinc/83/14/65/721831465.db2.gz MOGDBMWHSGETQJ-VLCRHTCISA-N 2 1 378.564 4.511 20 0 GJADMP Cc1ccc2cc[nH+]c(N3C[C@@H]4CCC[C@H]([N@H+](C)Cc5ccccn5)[C@@H]4C3)c2c1 ZINC001165025528 721811630 /nfs/dbraw/zinc/81/16/30/721811630.db2.gz NGOFYFRPDZIIGM-ZTCOLXNVSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1ccc2cc[nH+]c(N3C[C@@H]4CCC[C@H]([N@@H+](C)Cc5ccccn5)[C@@H]4C3)c2c1 ZINC001165025528 721811631 /nfs/dbraw/zinc/81/16/31/721811631.db2.gz NGOFYFRPDZIIGM-ZTCOLXNVSA-N 2 1 386.543 4.675 20 0 GJADMP C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[NH+](C(C)(C)c3ccnc(Cl)c3)C[C@H]21 ZINC001165028213 721831676 /nfs/dbraw/zinc/83/16/76/721831676.db2.gz UWIFGYUECXHGNX-DUXKGJEZSA-N 2 1 398.982 4.598 20 0 GJADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[NH+](C(C)(C)c3ccnc(Cl)c3)C[C@H]21 ZINC001165028213 721831677 /nfs/dbraw/zinc/83/16/77/721831677.db2.gz UWIFGYUECXHGNX-DUXKGJEZSA-N 2 1 398.982 4.598 20 0 GJADMP C[NH+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[N@@H+](C(C)(C)c3ccnc(Cl)c3)C[C@H]21 ZINC001165028213 721831679 /nfs/dbraw/zinc/83/16/79/721831679.db2.gz UWIFGYUECXHGNX-DUXKGJEZSA-N 2 1 398.982 4.598 20 0 GJADMP C[NH+](Cc1ccccn1)[C@@H]1CCC[C@@H]2C[N@H+](C(C)(C)c3ccnc(Cl)c3)C[C@H]21 ZINC001165028213 721831681 /nfs/dbraw/zinc/83/16/81/721831681.db2.gz UWIFGYUECXHGNX-DUXKGJEZSA-N 2 1 398.982 4.598 20 0 GJADMP Cc1cccc2c1cc[nH+]c2N1C[C@@H]2CCC[C@@H]([N@H+](C)Cc3ccccn3)[C@H]2C1 ZINC001165025982 721812656 /nfs/dbraw/zinc/81/26/56/721812656.db2.gz OSMHINOFNSAGGR-WDJPJFJCSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2c1cc[nH+]c2N1C[C@@H]2CCC[C@@H]([N@@H+](C)Cc3ccccn3)[C@H]2C1 ZINC001165025982 721812657 /nfs/dbraw/zinc/81/26/57/721812657.db2.gz OSMHINOFNSAGGR-WDJPJFJCSA-N 2 1 386.543 4.675 20 0 GJADMP C[N@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2C[NH+](C(C)(C)c3ccnc(Cl)c3)C[C@@H]21 ZINC001165028215 721831867 /nfs/dbraw/zinc/83/18/67/721831867.db2.gz UWIFGYUECXHGNX-DZFGPLHGSA-N 2 1 398.982 4.598 20 0 GJADMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2C[NH+](C(C)(C)c3ccnc(Cl)c3)C[C@@H]21 ZINC001165028215 721831869 /nfs/dbraw/zinc/83/18/69/721831869.db2.gz UWIFGYUECXHGNX-DZFGPLHGSA-N 2 1 398.982 4.598 20 0 GJADMP C[NH+](Cc1ccccn1)[C@@H]1CCC[C@H]2C[N@@H+](C(C)(C)c3ccnc(Cl)c3)C[C@@H]21 ZINC001165028215 721831870 /nfs/dbraw/zinc/83/18/70/721831870.db2.gz UWIFGYUECXHGNX-DZFGPLHGSA-N 2 1 398.982 4.598 20 0 GJADMP C[NH+](Cc1ccccn1)[C@@H]1CCC[C@H]2C[N@H+](C(C)(C)c3ccnc(Cl)c3)C[C@@H]21 ZINC001165028215 721831872 /nfs/dbraw/zinc/83/18/72/721831872.db2.gz UWIFGYUECXHGNX-DZFGPLHGSA-N 2 1 398.982 4.598 20 0 GJADMP C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(c1ccc(C(C)(C)C)cn1)CC2 ZINC001164794972 721503608 /nfs/dbraw/zinc/50/36/08/721503608.db2.gz GQNQJODVVUTNLF-UHFFFAOYSA-N 2 1 378.564 4.655 20 0 GJADMP Cc1ccc2cc[nH+]c(N3CCC4(CC([N@H+](C)Cc5ccncc5)C4)CC3)c2c1 ZINC001164791359 721495337 /nfs/dbraw/zinc/49/53/37/721495337.db2.gz BQUBUNACIZFIAW-UHFFFAOYSA-N 2 1 386.543 4.819 20 0 GJADMP Cc1ccc2cc[nH+]c(N3CCC4(CC([N@@H+](C)Cc5ccncc5)C4)CC3)c2c1 ZINC001164791359 721495339 /nfs/dbraw/zinc/49/53/39/721495339.db2.gz BQUBUNACIZFIAW-UHFFFAOYSA-N 2 1 386.543 4.819 20 0 GJADMP Cc1cccc2cc[nH+]c(N3CCC4(CC([N@H+](C)Cc5ccncc5)C4)CC3)c12 ZINC001164795953 721502079 /nfs/dbraw/zinc/50/20/79/721502079.db2.gz NUAQMNWMKJVQDC-UHFFFAOYSA-N 2 1 386.543 4.819 20 0 GJADMP Cc1cccc2cc[nH+]c(N3CCC4(CC([N@@H+](C)Cc5ccncc5)C4)CC3)c12 ZINC001164795953 721502084 /nfs/dbraw/zinc/50/20/84/721502084.db2.gz NUAQMNWMKJVQDC-UHFFFAOYSA-N 2 1 386.543 4.819 20 0 GJADMP Cc1cccc2cc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@H+](C)Cc5ccccn5)[C@@H]4C3)c12 ZINC001165028919 721827892 /nfs/dbraw/zinc/82/78/92/721827892.db2.gz VXRVTFOCNWAZBX-MDNUFGMLSA-N 2 1 386.543 4.675 20 0 GJADMP Cc1cccc2cc[nH+]c(N3C[C@@H]4CCC[C@@H]([N@@H+](C)Cc5ccccn5)[C@@H]4C3)c12 ZINC001165028919 721827893 /nfs/dbraw/zinc/82/78/93/721827893.db2.gz VXRVTFOCNWAZBX-MDNUFGMLSA-N 2 1 386.543 4.675 20 0 GJADMP