smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(N[C@H]1CC[N@@H+](Cc2ccc(OC3CC[NH2+]CC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1 ZINC000003964104 561691302 /nfs/dbraw/zinc/69/13/02/561691302.db2.gz SXVZDDYARZWATR-KRWDZBQOSA-N 2 2 527.290 4.891 10 0 in-vitro KJAELP O=C(N[C@H]1CC[N@H+](Cc2ccc(OC3CC[NH2+]CC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1 ZINC000003964104 561691301 /nfs/dbraw/zinc/69/13/01/561691301.db2.gz SXVZDDYARZWATR-KRWDZBQOSA-N 2 2 527.290 4.891 10 0 in-vitro KJAELP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCCn3cc[nH+]c3)C[C@@H](c3ccccc3F)N21 ZINC000008636138 291866918 /nfs/dbraw/zinc/86/69/18/291866918.db2.gz SDLOMCXOGDYEDI-ABXDHCHGSA-N 2 2 501.606 4.528 10 0 KJAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](CC(C)C)C[C@@H]2CCC(=O)NCCc2ccccc2Cl)CC1 ZINC000012099119 553351194 /nfs/dbraw/zinc/35/11/94/553351194.db2.gz YUCBQNPGANCDJS-XTEPFMGCSA-N 2 2 541.180 4.956 10 0 KJAELP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](CC(C)C)C[C@@H]2CCC(=O)NCCc2ccccc2Cl)CC1 ZINC000012099119 553351191 /nfs/dbraw/zinc/35/11/91/553351191.db2.gz YUCBQNPGANCDJS-XTEPFMGCSA-N 2 2 541.180 4.956 10 0 KJAELP COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NC1CC1)CC2 ZINC000014980942 553523211 /nfs/dbraw/zinc/52/32/11/553523211.db2.gz YKLVACUQRPNASV-BKMJKUGQSA-N 2 2 512.094 4.665 10 0 KJAELP COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NC1CC1)CC2 ZINC000014980942 553523210 /nfs/dbraw/zinc/52/32/10/553523210.db2.gz YKLVACUQRPNASV-BKMJKUGQSA-N 2 2 512.094 4.665 10 0 KJAELP COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC[NH+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NC1CC1)CC2 ZINC000014980942 553523209 /nfs/dbraw/zinc/52/32/09/553523209.db2.gz YKLVACUQRPNASV-BKMJKUGQSA-N 2 2 512.094 4.665 10 0 KJAELP COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC[NH+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NC1CC1)CC2 ZINC000014980942 553523207 /nfs/dbraw/zinc/52/32/07/553523207.db2.gz YKLVACUQRPNASV-BKMJKUGQSA-N 2 2 512.094 4.665 10 0 KJAELP C[NH+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCC[N@H+]3C)CC2)cc1 ZINC000020272398 553630666 /nfs/dbraw/zinc/63/06/66/553630666.db2.gz AVANYWGLXZANEV-NDEPHWFRSA-N 3 2 520.743 4.541 10 0 KJAELP C[NH+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCC[N@@H+]3C)CC2)cc1 ZINC000020272398 553630663 /nfs/dbraw/zinc/63/06/63/553630663.db2.gz AVANYWGLXZANEV-NDEPHWFRSA-N 3 2 520.743 4.541 10 0 KJAELP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1 ZINC000020272398 553630661 /nfs/dbraw/zinc/63/06/61/553630661.db2.gz AVANYWGLXZANEV-NDEPHWFRSA-N 3 2 520.743 4.541 10 0 KJAELP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1 ZINC000020272398 553630659 /nfs/dbraw/zinc/63/06/59/553630659.db2.gz AVANYWGLXZANEV-NDEPHWFRSA-N 3 2 520.743 4.541 10 0 KJAELP C[NH+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCC[N@H+]3C)CC2)cc1 ZINC000020272401 553630613 /nfs/dbraw/zinc/63/06/13/553630613.db2.gz AVANYWGLXZANEV-MUUNZHRXSA-N 3 2 520.743 4.541 10 0 KJAELP C[NH+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCC[N@@H+]3C)CC2)cc1 ZINC000020272401 553630612 /nfs/dbraw/zinc/63/06/12/553630612.db2.gz AVANYWGLXZANEV-MUUNZHRXSA-N 3 2 520.743 4.541 10 0 KJAELP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCC[NH+]3C)CC2)cc1 ZINC000020272401 553630609 /nfs/dbraw/zinc/63/06/09/553630609.db2.gz AVANYWGLXZANEV-MUUNZHRXSA-N 3 2 520.743 4.541 10 0 KJAELP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCC[NH+]3C)CC2)cc1 ZINC000020272401 553630607 /nfs/dbraw/zinc/63/06/07/553630607.db2.gz AVANYWGLXZANEV-MUUNZHRXSA-N 3 2 520.743 4.541 10 0 KJAELP O=C(CCCO)NCCC[NH+]1CCN(CCCNc2cc(-c3ccc4ccccc4c3)[nH+]c3ccccc23)CC1 ZINC000029486277 562028380 /nfs/dbraw/zinc/02/83/80/562028380.db2.gz ILQDENWTMQETKM-UHFFFAOYSA-N 2 2 539.724 4.753 10 0 KJAELP O=C(CCCO)NCCCN1CC[NH+](CCCNc2cc(-c3ccc4ccccc4c3)[nH+]c3ccccc23)CC1 ZINC000029486277 562028378 /nfs/dbraw/zinc/02/83/78/562028378.db2.gz ILQDENWTMQETKM-UHFFFAOYSA-N 2 2 539.724 4.753 10 0 KJAELP COc1cc2[nH+]c(N3CCC([N@H+]4CCC[C@H](CO)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000040973763 562087022 /nfs/dbraw/zinc/08/70/22/562087022.db2.gz MMYMTFWMJSXBLE-SFHVURJKSA-N 2 2 512.054 4.717 10 0 KJAELP COc1cc2[nH+]c(N3CCC([N@@H+]4CCC[C@H](CO)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000040973763 562087021 /nfs/dbraw/zinc/08/70/21/562087021.db2.gz MMYMTFWMJSXBLE-SFHVURJKSA-N 2 2 512.054 4.717 10 0 KJAELP C[NH+]1CCN(c2ccc(-c3c[nH+]c4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1 ZINC000043176687 562646646 /nfs/dbraw/zinc/64/66/46/562646646.db2.gz LJKJYKWDLJUZHA-UHFFFAOYSA-N 2 2 502.972 5.000 10 0 KJAELP C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)[NH+](C)C ZINC000077286248 553658160 /nfs/dbraw/zinc/65/81/60/553658160.db2.gz MJAWNADQWQTPRP-BOOJYBOXSA-N 2 2 551.813 4.704 10 0 in-vitro KJAELP C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)[NH+](C)C ZINC000077286250 553658174 /nfs/dbraw/zinc/65/81/74/553658174.db2.gz MJAWNADQWQTPRP-ZKLQLDKHSA-N 2 2 551.813 4.704 10 0 in-vitro KJAELP C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)[NH+](C)C ZINC000077286255 553658126 /nfs/dbraw/zinc/65/81/26/553658126.db2.gz MJAWNADQWQTPRP-HVLWWURPSA-N 2 2 551.813 4.704 10 0 in-vitro KJAELP C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)[NH+](C)C ZINC000077286258 553658491 /nfs/dbraw/zinc/65/84/91/553658491.db2.gz MJAWNADQWQTPRP-LUACNGKSSA-N 2 2 551.813 4.704 10 0 in-vitro KJAELP C=C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)[NH+](C)C ZINC000077320072 553665402 /nfs/dbraw/zinc/66/54/02/553665402.db2.gz BDVOEHYJSAIGNA-YORPUSLSSA-N 2 2 563.824 4.870 10 0 in-vitro KJAELP C=C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)[NH+](C)C ZINC000077320075 553665444 /nfs/dbraw/zinc/66/54/44/553665444.db2.gz BDVOEHYJSAIGNA-WYTFEHHLSA-N 2 2 563.824 4.870 10 0 in-vitro KJAELP C=C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)[NH+](C)C ZINC000077320077 553665461 /nfs/dbraw/zinc/66/54/61/553665461.db2.gz BDVOEHYJSAIGNA-VHTXJZRUSA-N 2 2 563.824 4.870 10 0 in-vitro KJAELP C=C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)[NH+](C)C ZINC000077320081 553665518 /nfs/dbraw/zinc/66/55/18/553665518.db2.gz BDVOEHYJSAIGNA-QWOCJQIRSA-N 2 2 563.824 4.870 10 0 in-vitro KJAELP COc1ccc(OC)c(C(=O)N2CC[NH+](CCOc3ccc(C[N@@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)c1 ZINC000102028603 554867624 /nfs/dbraw/zinc/86/76/24/554867624.db2.gz CYKLQVASEHCPNB-UHFFFAOYSA-N 2 2 554.691 4.721 10 0 KJAELP COc1ccc(OC)c(C(=O)N2CC[NH+](CCOc3ccc(C[N@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)c1 ZINC000102028603 554867622 /nfs/dbraw/zinc/86/76/22/554867622.db2.gz CYKLQVASEHCPNB-UHFFFAOYSA-N 2 2 554.691 4.721 10 0 KJAELP COc1ccc(CCNC(=O)CC[C@H]2C[N@H+](C3Cc4ccccc4C3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000102707456 555015433 /nfs/dbraw/zinc/01/54/33/555015433.db2.gz OTOJRRIGBARFTK-BFGHFXMOSA-N 2 2 584.780 4.953 10 0 KJAELP COc1ccc(CCNC(=O)CC[C@H]2C[N@@H+](C3Cc4ccccc4C3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000102707456 555015430 /nfs/dbraw/zinc/01/54/30/555015430.db2.gz OTOJRRIGBARFTK-BFGHFXMOSA-N 2 2 584.780 4.953 10 0 KJAELP CC(C)[C@@H](C[NH+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[N@H+]1CCCF ZINC000299856532 562891953 /nfs/dbraw/zinc/89/19/53/562891953.db2.gz CREDBFDHPABKBD-MCLRFQSUSA-N 2 2 525.709 4.625 10 0 KJAELP CC(C)[C@@H](C[NH+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[N@@H+]1CCCF ZINC000299856532 562891952 /nfs/dbraw/zinc/89/19/52/562891952.db2.gz CREDBFDHPABKBD-MCLRFQSUSA-N 2 2 525.709 4.625 10 0 KJAELP CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH+]1CCCF ZINC000299856532 562891951 /nfs/dbraw/zinc/89/19/51/562891951.db2.gz CREDBFDHPABKBD-MCLRFQSUSA-N 2 2 525.709 4.625 10 0 KJAELP CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[NH+]1CCCF ZINC000299856532 562891950 /nfs/dbraw/zinc/89/19/50/562891950.db2.gz CREDBFDHPABKBD-MCLRFQSUSA-N 2 2 525.709 4.625 10 0 KJAELP