smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCNC(=S)N(CCN(C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006193070 557148138 /nfs/dbraw/zinc/14/81/38/557148138.db2.gz XOJJDBXQGPNGDC-UHFFFAOYSA-N 1 3 445.677 3.115 40 0 IGABHO CC[NH+](CC)CCCNC(=S)N(CCN(C)C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000006193073 557148181 /nfs/dbraw/zinc/14/81/81/557148181.db2.gz PUGYSPVKFJEDRT-UHFFFAOYSA-N 1 3 445.677 3.115 40 0 IGABHO O[C@H]1[C@H](Oc2ccccc2)CCC[C@@H]1[NH2+]C[C@]1(O)CCN(c2ccnc3ccccc32)C1 ZINC000585289668 557226647 /nfs/dbraw/zinc/22/66/47/557226647.db2.gz UKZJULZPAXMFRK-DZWGLGNASA-N 1 3 433.552 3.127 40 0 IGABHO O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@H]1CCCN(Cc2ccccc2)C1 ZINC000019699941 556859757 /nfs/dbraw/zinc/85/97/57/556859757.db2.gz PRAUDNOMJHBTPR-DEOSSOPVSA-N 1 3 446.595 3.280 40 0 IGABHO CNc1nc(C2CCN(C)CC2)nc2c1CCN(C(=O)CC1=CC(C)(C)[NH2+]C(C)(C)C1)C2 ZINC000072372413 556942868 /nfs/dbraw/zinc/94/28/68/556942868.db2.gz JEPFTZHNBPTXME-UHFFFAOYSA-N 1 3 440.636 3.079 40 0 IGABHO CC1(C(=O)N2CC[C@@](O)(CN3CCc4ccccc4C3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257216899 568672891 /nfs/dbraw/zinc/67/28/91/568672891.db2.gz CWOZKKHEWYPVKV-MUUNZHRXSA-N 1 3 447.623 3.310 40 0 IGABHO O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccoc3)CC1)CCN(Cc1ccccc1)C2 ZINC000306126075 568764237 /nfs/dbraw/zinc/76/42/37/568764237.db2.gz DLQSBHZCWOSKQA-UHFFFAOYSA-N 1 3 430.552 3.233 40 0 IGABHO Cc1cccc(C[N@@H+]2CCC[C@@]3(CN(c4ncccn4)CC34CN(CC3CC3)C4)CC2)n1 ZINC000306130399 568766078 /nfs/dbraw/zinc/76/60/78/568766078.db2.gz JFAGABADKBINNO-VWLOTQADSA-N 1 3 432.616 3.385 40 0 IGABHO Cc1cccc(C[N@H+]2CCC[C@@]3(CN(c4ncccn4)CC34CN(CC3CC3)C4)CC2)n1 ZINC000306130399 568766080 /nfs/dbraw/zinc/76/60/80/568766080.db2.gz JFAGABADKBINNO-VWLOTQADSA-N 1 3 432.616 3.385 40 0 IGABHO CC[NH+](CC)CCCNC(=S)N(CCN(C)C)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000006193071 193889606 /nfs/dbraw/zinc/88/96/06/193889606.db2.gz XWXVZGHBRMTDEW-UHFFFAOYSA-N 1 3 445.677 3.115 40 0 IGABHO CCN1CC[C@@]2(C[N@H+](Cc3cccnc3)CC23CCN(Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036471 557163432 /nfs/dbraw/zinc/16/34/32/557163432.db2.gz GSYOGMNUIKGTHA-HHHXNRCGSA-N 1 3 448.611 3.427 40 0 IGABHO CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CCN(Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036471 557163438 /nfs/dbraw/zinc/16/34/38/557163438.db2.gz GSYOGMNUIKGTHA-HHHXNRCGSA-N 1 3 448.611 3.427 40 0 IGABHO COc1cc(CN(C)C[C@H](O)Cn2ccc3ccccc32)ccc1OCCC[NH+](C)C ZINC000585270813 568617256 /nfs/dbraw/zinc/61/72/56/568617256.db2.gz BFOPYVMCOUUUFB-QFIPXVFZSA-N 1 3 425.573 3.473 40 0 IGABHO CN(C)CCNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1 ZINC000015673722 521777843 /nfs/dbraw/zinc/77/78/43/521777843.db2.gz NDMQNLVHIDUJJG-PMACEKPBSA-N 1 3 426.605 3.475 40 0 biogenic,in-vitro IGABHO COc1ccc(OC[C@@H](O)CN(C)Cc2cccc(OCC[NH+]3CCCCC3)c2)cc1 ZINC000585273497 557215877 /nfs/dbraw/zinc/21/58/77/557215877.db2.gz QCJVKACGZZRNJS-QFIPXVFZSA-N 1 3 428.573 3.432 40 0 IGABHO O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccncc3)CC1)CCN(Cc1ccccc1)C2 ZINC000306125762 568764026 /nfs/dbraw/zinc/76/40/26/568764026.db2.gz DBRSSWCBFPUZJW-UHFFFAOYSA-N 1 3 441.579 3.035 40 0 IGABHO CCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCCC[NH+](C)C)c(OC)c1 ZINC000585274370 568618566 /nfs/dbraw/zinc/61/85/66/568618566.db2.gz VPZSOGMEXJLLFW-OAQYLSRUSA-N 1 3 446.588 3.296 40 0 IGABHO O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3cccnc3)CC1)CCN(Cc1ccccc1)C2 ZINC000306128586 568765206 /nfs/dbraw/zinc/76/52/06/568765206.db2.gz HFOWDIPQDWKTLF-UHFFFAOYSA-N 1 3 441.579 3.035 40 0 IGABHO O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1C1CCN(Cc2ccccc2)CC1 ZINC000019699304 569230399 /nfs/dbraw/zinc/23/03/99/569230399.db2.gz IGQGJKWPUMNBRM-UHFFFAOYSA-N 1 3 446.595 3.280 40 0 IGABHO CNc1nc([C@H]2CCC[NH2+]C2)nc2c1CN(C(=O)c1ccc(CN3CCCCC3)cc1)CC2 ZINC000019710290 556872533 /nfs/dbraw/zinc/87/25/33/556872533.db2.gz MWYBKNFQYZAABF-NRFANRHFSA-N 1 3 448.615 3.170 40 0 IGABHO O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccco3)CC1)CCN(Cc1ccccc1)C2 ZINC000306139455 568771344 /nfs/dbraw/zinc/77/13/44/568771344.db2.gz SXRUVBOWORUVTO-UHFFFAOYSA-N 1 3 430.552 3.233 40 0 IGABHO CCN(CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](C[C@H]3CC=CCC3)C[C@H]2C1=O ZINC000019526392 556784461 /nfs/dbraw/zinc/78/44/61/556784461.db2.gz CAHPDTPHOVNFCL-YBXDKENTSA-N 1 3 438.616 3.152 40 0 IGABHO CCN(CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@@H+](C[C@H]3CC=CCC3)C[C@H]2C1=O ZINC000019526392 556784463 /nfs/dbraw/zinc/78/44/63/556784463.db2.gz CAHPDTPHOVNFCL-YBXDKENTSA-N 1 3 438.616 3.152 40 0 IGABHO COc1cccc(CN2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)c1OC ZINC000072394963 556966401 /nfs/dbraw/zinc/96/64/01/556966401.db2.gz HCIFCDIAXQTEAD-GOTSBHOMSA-N 1 3 439.600 3.493 40 0 IGABHO O[C@H]1[C@H](Oc2ccccc2)CCC[C@@H]1[NH2+]C[C@@]1(O)CCN(c2ccnc3ccccc32)C1 ZINC000585289665 557226622 /nfs/dbraw/zinc/22/66/22/557226622.db2.gz UKZJULZPAXMFRK-CDCCBSOTSA-N 1 3 433.552 3.127 40 0 IGABHO CC1(C(=O)N2CC[C@](O)(CN3CCc4ccccc4C3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000257216900 568672954 /nfs/dbraw/zinc/67/29/54/568672954.db2.gz CWOZKKHEWYPVKV-NDEPHWFRSA-N 1 3 447.623 3.310 40 0 IGABHO CCN(CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](C[C@@H]3CC=CCC3)C[C@H]2C1=O ZINC000019526393 556784620 /nfs/dbraw/zinc/78/46/20/556784620.db2.gz CAHPDTPHOVNFCL-QTISVLPJSA-N 1 3 438.616 3.152 40 0 IGABHO CCN(CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@@H+](C[C@@H]3CC=CCC3)C[C@H]2C1=O ZINC000019526393 556784622 /nfs/dbraw/zinc/78/46/22/556784622.db2.gz CAHPDTPHOVNFCL-QTISVLPJSA-N 1 3 438.616 3.152 40 0 IGABHO COc1cccc(OC[C@H](O)CN(C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c1 ZINC000585274635 568618412 /nfs/dbraw/zinc/61/84/12/568618412.db2.gz YYFTVBQXTKPCED-JOCHJYFZSA-N 1 3 428.573 3.432 40 0 IGABHO COc1cccc(CN2CCC[C@@H]2CN2Cc3ccccc3OC[C@H]2C[NH+](C)C)c1OC ZINC000248098771 569206980 /nfs/dbraw/zinc/20/69/80/569206980.db2.gz HCIFCDIAXQTEAD-DHIUTWEWSA-N 1 3 439.600 3.493 40 0 IGABHO CC[NH+](CC)CCCNC(=S)N(CCN(C)C)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000006193072 557148035 /nfs/dbraw/zinc/14/80/35/557148035.db2.gz CXULMYYJSJUGHQ-UHFFFAOYSA-N 1 3 445.677 3.115 40 0 IGABHO O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccccn3)CC1)CCN(Cc1ccccc1)C2 ZINC000306137690 568770144 /nfs/dbraw/zinc/77/01/44/568770144.db2.gz RDDUXRYQWLAUGI-UHFFFAOYSA-N 1 3 441.579 3.035 40 0 IGABHO C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCNC[C@H](COCc3ccccc3)C2)CC1 ZINC000257332353 568725582 /nfs/dbraw/zinc/72/55/82/568725582.db2.gz XWXZNDLCPHRBNQ-VWLOTQADSA-N 1 3 435.612 3.206 40 0 IGABHO COc1cccc(OC[C@@H](O)CN(C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c1 ZINC000585274638 568618352 /nfs/dbraw/zinc/61/83/52/568618352.db2.gz YYFTVBQXTKPCED-QFIPXVFZSA-N 1 3 428.573 3.432 40 0 IGABHO COc1ccc(OC[C@H](O)CN(C)Cc2cccc(OCC[NH+]3CCCCC3)c2)cc1 ZINC000585273494 557215897 /nfs/dbraw/zinc/21/58/97/557215897.db2.gz QCJVKACGZZRNJS-JOCHJYFZSA-N 1 3 428.573 3.432 40 0 IGABHO Cc1ccc(CN2CCC(N3C(=O)NC4(CC[NH+](CC(C)C)CC4)C3=O)CC2)cc1C ZINC000019701370 569231392 /nfs/dbraw/zinc/23/13/92/569231392.db2.gz NSEXWBQWDHNVEN-UHFFFAOYSA-N 1 3 426.605 3.310 40 0 IGABHO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccccc3CN(C)C)c4=O)C2)CC1 ZINC000004260404 291352311 /nfs/dbraw/zinc/35/23/11/291352311.db2.gz QVHOHUDBAQYGMR-RBBKRZOGSA-N 1 3 448.611 3.007 40 0 biogenic,in-vitro IGABHO CC(=O)N1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccccc3CN(C)C)c4=O)C2)CC1 ZINC000004260404 291352312 /nfs/dbraw/zinc/35/23/12/291352312.db2.gz QVHOHUDBAQYGMR-RBBKRZOGSA-N 1 3 448.611 3.007 40 0 biogenic,in-vitro IGABHO CCN1CC[C@]2(C[N@H+](Cc3cccnc3)CC23CCN(Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036470 557163539 /nfs/dbraw/zinc/16/35/39/557163539.db2.gz GSYOGMNUIKGTHA-MHZLTWQESA-N 1 3 448.611 3.427 40 0 IGABHO CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CCN(Cc2ccc(OC)cc2)CC3)C1=O ZINC000096036470 557163542 /nfs/dbraw/zinc/16/35/42/557163542.db2.gz GSYOGMNUIKGTHA-MHZLTWQESA-N 1 3 448.611 3.427 40 0 IGABHO C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCNC[C@@H](COCc3ccccc3)C2)CC1 ZINC000257332352 568725521 /nfs/dbraw/zinc/72/55/21/568725521.db2.gz XWXZNDLCPHRBNQ-RUZDIDTESA-N 1 3 435.612 3.206 40 0 IGABHO COc1cc(CN(C)C[C@@H](O)Cn2ccc3ccccc32)ccc1OCCC[NH+](C)C ZINC000585270811 568617145 /nfs/dbraw/zinc/61/71/45/568617145.db2.gz BFOPYVMCOUUUFB-JOCHJYFZSA-N 1 3 425.573 3.473 40 0 IGABHO O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000019699940 556859743 /nfs/dbraw/zinc/85/97/43/556859743.db2.gz PRAUDNOMJHBTPR-XMMPIXPASA-N 1 3 446.595 3.280 40 0 IGABHO COc1cccc(CN2CCC[C@H]2CN2Cc3ccccc3OC[C@H]2C[NH+](C)C)c1OC ZINC000072394962 556966452 /nfs/dbraw/zinc/96/64/52/556966452.db2.gz HCIFCDIAXQTEAD-XZOQPEGZSA-N 1 3 439.600 3.493 40 0 IGABHO Cc1cccc(C[N@@H+]2CCC[C@]3(CN(c4ncccn4)CC34CN(CC3CC3)C4)CC2)n1 ZINC000306130398 568766090 /nfs/dbraw/zinc/76/60/90/568766090.db2.gz JFAGABADKBINNO-RUZDIDTESA-N 1 3 432.616 3.385 40 0 IGABHO Cc1cccc(C[N@H+]2CCC[C@]3(CN(c4ncccn4)CC34CN(CC3CC3)C4)CC2)n1 ZINC000306130398 568766091 /nfs/dbraw/zinc/76/60/91/568766091.db2.gz JFAGABADKBINNO-RUZDIDTESA-N 1 3 432.616 3.385 40 0 IGABHO CCOc1ccccc1OC[C@@H](O)CN(C)Cc1ccc(OCCC[NH+](C)C)c(OC)c1 ZINC000585274361 568618715 /nfs/dbraw/zinc/61/87/15/568618715.db2.gz VPZSOGMEXJLLFW-NRFANRHFSA-N 1 3 446.588 3.296 40 0 IGABHO CNc1nc([C@@H]2CCC[NH2+]C2)nc2c1CN(C(=O)c1ccc(CN3CCCCC3)cc1)CC2 ZINC000019710289 556872495 /nfs/dbraw/zinc/87/24/95/556872495.db2.gz MWYBKNFQYZAABF-OAQYLSRUSA-N 1 3 448.615 3.170 40 0 IGABHO COc1cccc(CN2CCC[C@@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)c1OC ZINC000248098774 569206986 /nfs/dbraw/zinc/20/69/86/569206986.db2.gz HCIFCDIAXQTEAD-PKTZIBPZSA-N 1 3 439.600 3.493 40 0 IGABHO