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(Cc1cnccn1)N1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000217824790 352234410 /nfs/dbraw/zinc/23/44/10/352234410.db2.gz FQDXCVGZXDBEFU-CYBMUJFWSA-N 1 0 275.356 -0.475 50 70 CBIARO C[NH+](C)CCNc1c(=O)c(=O)c1N1CCSCC1 ZINC000218222241 189713871 /nfs/dbraw/zinc/71/38/71/189713871.db2.gz QQPIYEGTDQLSJC-UHFFFAOYSA-N 1 0 269.370 -0.191 50 70 CBIARO C[C@@H](CS(C)(=O)=O)N(C)C(=O)[C@@H]1CCC[NH2+]C1 ZINC000159924538 372817756 /nfs/dbraw/zinc/81/77/56/372817756.db2.gz ZZRSICMPMZNWIJ-VHSXEESVSA-N 1 0 262.375 -0.123 50 70 CBIARO C[N@@H+]1CC[C@](C)(CNC(=O)Cc2c[nH]c(=O)[nH]c2=O)C1 ZINC000217941255 352233784 /nfs/dbraw/zinc/23/37/84/352233784.db2.gz ZAUYBHRBHOSNDE-CYBMUJFWSA-N 1 0 280.328 -0.936 50 70 CBIARO Cc1cc(C(=O)N2CC[C@@H](C[NH+](C)C)[C@H](O)C2)nc(N)n1 ZINC000217516285 189710414 /nfs/dbraw/zinc/71/04/14/189710414.db2.gz BFCMOBZYZJONFY-CMPLNLGQSA-N 1 0 293.371 -0.248 50 70 CBIARO CNC(=O)c1ccc(CN2CC[N@H+](CCO)C[C@@H](O)C2)o1 ZINC000217581988 567947940 /nfs/dbraw/zinc/94/79/40/567947940.db2.gz XUPIRFNNOIRQFH-LLVKDONJSA-N 1 0 297.355 -0.890 50 70 CBIARO O=C(c1ccccc1-n1cnnn1)N1CC[NH2+]CC1 ZINC000159372830 351963834 /nfs/dbraw/zinc/96/38/34/351963834.db2.gz DWYWMKWWJSPNMV-UHFFFAOYSA-N 1 0 258.285 -0.292 50 70 CBIARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cc1cnc[nH]c1=O ZINC000218707512 352235982 /nfs/dbraw/zinc/23/59/82/352235982.db2.gz PCLLTEQRTKNFMT-GWNIPJSYSA-N 1 0 292.339 -0.854 50 70 CBIARO Cc1cc(C(=O)NC[C@]2(O)CC[NH2+]C2)cc(=O)[nH]1 ZINC000217966151 352234075 /nfs/dbraw/zinc/23/40/75/352234075.db2.gz XXOMOHPUQSIIJU-LBPRGKRZSA-N 1 0 251.286 -0.862 50 70 CBIARO CS(=O)(=O)N[C@H]1CCN(C(=O)[C@@H]([NH3+])c2ccccc2)C1 ZINC000161028839 351973922 /nfs/dbraw/zinc/97/39/22/351973922.db2.gz YTWXEBGXDOQZQY-RYUDHWBXSA-N 1 0 297.380 -0.164 50 70 CBIARO Cc1nc(N)ncc1C(=O)NC[C@@H]1C[C@H](F)C[NH2+]1 ZINC000216945302 352232738 /nfs/dbraw/zinc/23/27/38/352232738.db2.gz YLCBBFYYPJMXTP-YUMQZZPRSA-N 1 0 253.281 -0.203 50 70 CBIARO Cc1nccc(C2CCN(C(=O)[C@@H]([NH3+])CO)CC2)n1 ZINC000217179656 352232773 /nfs/dbraw/zinc/23/27/73/352232773.db2.gz DUKDYYNKDZPVAB-NSHDSACASA-N 1 0 264.329 -0.189 50 70 CBIARO CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@H]([NH3+])c2ccccc2)C1 ZINC000161028436 351973495 /nfs/dbraw/zinc/97/34/95/351973495.db2.gz YTWXEBGXDOQZQY-VXGBXAGGSA-N 1 0 297.380 -0.164 50 70 CBIARO O=C(C[NH2+]C1CC1)N[C@@H]1CCOC[C@H]1OCCO ZINC000218398438 352234826 /nfs/dbraw/zinc/23/48/26/352234826.db2.gz OMNJIPRRRIVLOS-GHMZBOCLSA-N 1 0 258.318 -0.979 50 70 CBIARO Cn1cnnc1CCC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+](C)C ZINC000218389565 352235086 /nfs/dbraw/zinc/23/50/86/352235086.db2.gz LFQCHXVDOGNPCB-GJQVQUKXSA-N 1 0 293.371 -0.419 50 70 CBIARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cn1ccnn1 ZINC000218466791 352235163 /nfs/dbraw/zinc/23/51/63/352235163.db2.gz NOYNLOSRKYRPER-SASUGWTJSA-N 1 0 265.317 -0.888 50 70 CBIARO Cc1cc(N)n(CC(=O)N2CCO[C@H](CC[NH3+])C2)n1 ZINC000218626382 352235924 /nfs/dbraw/zinc/23/59/24/352235924.db2.gz LUQMURNDNMKISJ-SNVBAGLBSA-N 1 0 267.333 -0.650 50 70 CBIARO [NH3+][C@@H](CO)C(=O)N1CCC(Oc2cccnc2)CC1 ZINC000217139879 352232450 /nfs/dbraw/zinc/23/24/50/352232450.db2.gz GXCZCHIUKTZYLA-LBPRGKRZSA-N 1 0 265.313 -0.229 50 70 CBIARO O=C(Cc1ccc(O)c(F)c1)NC[C@@]1(O)CC[NH2+]C1 ZINC000217108852 352232671 /nfs/dbraw/zinc/23/26/71/352232671.db2.gz IRLFVDCXVNMURD-CYBMUJFWSA-N 1 0 268.288 -0.086 50 70 CBIARO Cc1cc(N)n(CC(=O)N[C@@H]2COC3(C2)CC[NH2+]CC3)n1 ZINC000217481674 189710241 /nfs/dbraw/zinc/71/02/41/189710241.db2.gz UKFNFFXJHWWAJT-NSHDSACASA-N 1 0 293.371 -0.199 50 70 CBIARO CCc1n[nH]c(=O)c(C(=O)N2CC[NH2+]CC2)c1CC ZINC000159365265 351963383 /nfs/dbraw/zinc/96/33/83/351963383.db2.gz RFATVLKWEGVMLY-UHFFFAOYSA-N 1 0 264.329 -0.060 50 70 CBIARO C[C@H](CS(C)(=O)=O)N(C)C(=O)[C@H]1CCC[NH2+]C1 ZINC000159924915 351967281 /nfs/dbraw/zinc/96/72/81/351967281.db2.gz ZZRSICMPMZNWIJ-ZJUUUORDSA-N 1 0 262.375 -0.123 50 70 CBIARO CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H]([NH3+])c2ccccc2)C1 ZINC000161028710 351973187 /nfs/dbraw/zinc/97/31/87/351973187.db2.gz YTWXEBGXDOQZQY-NEPJUHHUSA-N 1 0 297.380 -0.164 50 70 CBIARO CC(=O)N[C@H]1CCN(c2cc(C3CC([NH3+])C3)nc(N)n2)C1 ZINC000218601801 352235658 /nfs/dbraw/zinc/23/56/58/352235658.db2.gz COVBUUKLIYUTMQ-ILDUYXDCSA-N 1 0 290.371 -0.022 50 70 CBIARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CCN1CCCO1 ZINC000218490517 352234641 /nfs/dbraw/zinc/23/46/41/352234641.db2.gz QYDHNCBKVMMTFY-YXCITZCRSA-N 1 0 283.372 -0.153 50 70 CBIARO Cc1ccn2c(nnc2C(=O)NC[C@@H]2C[C@H](F)C[NH2+]2)n1 ZINC000217008110 189707895 /nfs/dbraw/zinc/70/78/95/189707895.db2.gz QYRYSEXFYGNWSF-IUCAKERBSA-N 1 0 278.291 -0.137 50 70 CBIARO Cc1c[nH]c(C(=O)N2CCN3CC[N@@H+](C)C[C@@H]3C2)n1 ZINC000218558206 280278671 /nfs/dbraw/zinc/27/86/71/280278671.db2.gz JVXFKNRVNLTGBG-LLVKDONJSA-N 1 0 263.345 -0.210 50 70 CBIARO CN1CC[N@H+](C)C[C@@H]1CNC(=O)c1ccc(O)cn1 ZINC000216955043 530070340 /nfs/dbraw/zinc/07/03/40/530070340.db2.gz DFLLUCQRUWYLIL-JTQLQIEISA-N 1 0 264.329 -0.237 50 70 CBIARO C[C@H](CS(C)(=O)=O)N(C)C(=O)[C@@H]1CCC[NH2+]C1 ZINC000159924660 351966548 /nfs/dbraw/zinc/96/65/48/351966548.db2.gz ZZRSICMPMZNWIJ-NXEZZACHSA-N 1 0 262.375 -0.123 50 70 CBIARO C[C@@H](CS(C)(=O)=O)N(C)C(=O)[C@H]1CCC[NH2+]C1 ZINC000159924787 295991994 /nfs/dbraw/zinc/99/19/94/295991994.db2.gz ZZRSICMPMZNWIJ-UWVGGRQHSA-N 1 0 262.375 -0.123 50 70 CBIARO CN1CCN(C(=O)c2ccc(N)nc2)C[C@@H]1CO ZINC000217586338 567947937 /nfs/dbraw/zinc/94/79/37/567947937.db2.gz IVWSLPKSTLQABL-SNVBAGLBSA-N 1 0 250.302 -0.588 50 70 CBIARO CCc1c(C)nn(CCNC(=O)[C@@H]([NH3+])CO)c1C ZINC000218239315 352234663 /nfs/dbraw/zinc/23/46/63/352234663.db2.gz ZCOXNDURLSGZQE-NSHDSACASA-N 1 0 254.334 -0.502 50 70 CBIARO Nc1ccnc(N2CC[N@@H+](C3CCOCC3)C[C@@H](O)C2)n1 ZINC000217444667 352233448 /nfs/dbraw/zinc/23/34/48/352233448.db2.gz ZJOSFCHMLPLWCV-GFCCVEGCSA-N 1 0 293.371 -0.279 50 70 CBIARO O=C(C[NH2+]C1CC1)N1CCn2nc([C@H](O)CO)cc2C1 ZINC000217937771 352234404 /nfs/dbraw/zinc/23/44/04/352234404.db2.gz UGOBGJBPCNHWQJ-GFCCVEGCSA-N 1 0 280.328 -0.997 50 70 CBIARO CS(=O)(=O)N[C@H]1CCN(C(=O)[C@H]([NH3+])c2ccccc2)C1 ZINC000161028560 351973972 /nfs/dbraw/zinc/97/39/72/351973972.db2.gz YTWXEBGXDOQZQY-NWDGAFQWSA-N 1 0 297.380 -0.164 50 70 CBIARO Cc1cc(N)n(CC(=O)N[C@H]2COC3(C2)CC[NH2+]CC3)n1 ZINC000217481762 352233095 /nfs/dbraw/zinc/23/30/95/352233095.db2.gz UKFNFFXJHWWAJT-LLVKDONJSA-N 1 0 293.371 -0.199 50 70 CBIARO Nc1nc(C2CC([NH3+])C2)cc(N2CCN(CCO)CC2)n1 ZINC000218240640 352235142 /nfs/dbraw/zinc/23/51/42/352235142.db2.gz GXKLRUBCWCXDRG-UHFFFAOYSA-N 1 0 292.387 -0.622 50 70 CBIARO O=C(C[NH2+]C1CC1)N1CCn2nc([C@@H](O)CO)cc2C1 ZINC000217937695 352234351 /nfs/dbraw/zinc/23/43/51/352234351.db2.gz UGOBGJBPCNHWQJ-LBPRGKRZSA-N 1 0 280.328 -0.997 50 70 CBIARO C[N@@H+]1CCC[C@@H](C(=O)NCc2c[nH]c(=O)[nH]c2=O)C1 ZINC000216959096 352232607 /nfs/dbraw/zinc/23/26/07/352232607.db2.gz QZDKMGQSWUVJMP-MRVPVSSYSA-N 1 0 266.301 -0.979 50 70 CBIARO C[N@@H+]1CCC[C@H](C(=O)NCc2c[nH]c(=O)[nH]c2=O)C1 ZINC000216959118 352232921 /nfs/dbraw/zinc/23/29/21/352232921.db2.gz QZDKMGQSWUVJMP-QMMMGPOBSA-N 1 0 266.301 -0.979 50 70 CBIARO CN1CCN(C(=O)c2ccc(N)nc2)C[C@H]1CO ZINC000217586421 567947951 /nfs/dbraw/zinc/94/79/51/567947951.db2.gz IVWSLPKSTLQABL-JTQLQIEISA-N 1 0 250.302 -0.588 50 70 CBIARO Cc1cc(N)n(CC(=O)N2CCO[C@@H](CC[NH3+])C2)n1 ZINC000218626294 352236220 /nfs/dbraw/zinc/23/62/20/352236220.db2.gz LUQMURNDNMKISJ-JTQLQIEISA-N 1 0 267.333 -0.650 50 70 CBIARO CN1CC[N@H+](C)C[C@@H]1CNC(=O)c1cccc(N)n1 ZINC000217020686 352232302 /nfs/dbraw/zinc/23/23/02/352232302.db2.gz UNJTXUFKEUKNOO-JTQLQIEISA-N 1 0 263.345 -0.361 50 70 CBIARO O=C(Cc1cnccn1)N1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000217824866 352234265 /nfs/dbraw/zinc/23/42/65/352234265.db2.gz FQDXCVGZXDBEFU-ZDUSSCGKSA-N 1 0 275.356 -0.475 50 70 CBIARO O=C(Cc1ccc(O)c(F)c1)NC[C@]1(O)CC[NH2+]C1 ZINC000217108869 352232261 /nfs/dbraw/zinc/23/22/61/352232261.db2.gz IRLFVDCXVNMURD-ZDUSSCGKSA-N 1 0 268.288 -0.086 50 70 CBIARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1ccnnc1 ZINC000218707737 352235877 /nfs/dbraw/zinc/23/58/77/352235877.db2.gz JAXCXFRYBSZZDR-WRWGMCAJSA-N 1 0 262.313 -0.076 50 70 CBIARO Cc1cc(C(=O)NC[C@@]2(O)CC[NH2+]C2)cc(=O)[nH]1 ZINC000217966090 352234113 /nfs/dbraw/zinc/23/41/13/352234113.db2.gz XXOMOHPUQSIIJU-GFCCVEGCSA-N 1 0 251.286 -0.862 50 70 CBIARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1cn[nH]c1 ZINC000218264045 282272680 /nfs/dbraw/zinc/27/26/80/282272680.db2.gz OSPDHONDPRSSCR-LMLFDSFASA-N 1 0 250.302 -0.143 50 70 CBIARO C[N@@H+]1CC[C@@](C)(CNC(=O)Cc2c[nH]c(=O)[nH]c2=O)C1 ZINC000217941174 352233750 /nfs/dbraw/zinc/23/37/50/352233750.db2.gz ZAUYBHRBHOSNDE-ZDUSSCGKSA-N 1 0 280.328 -0.936 50 70 CBIARO C[NH+]1CCC(O)(C(=O)N[C@@H]2C[C@@H]3OCC[C@H]23)CC1 ZINC000217343480 276888305 /nfs/dbraw/zinc/88/83/05/276888305.db2.gz LZWAKYLLKRIHBV-MXWKQRLJSA-N 1 0 254.330 -0.263 50 70 CBIARO