smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)c(=O)[nH]c1=O ZINC000223898193 282626228 /nfs/dbraw/zinc/62/62/28/282626228.db2.gz ZXYUJEDVLMJUGM-QWRGUYRKSA-N 0 3 308.338 -1.333 50 0 DAAAHN Cn1ncc(N2CCO[C@@H](CCNC(=O)C3(N)CC3)C2)cc1=O ZINC000072147002 191053121 /nfs/dbraw/zinc/05/31/21/191053121.db2.gz CGQRCOCSXZRKLX-LBPRGKRZSA-N 0 3 321.381 -1.017 50 0 DAAAHN Cn1ncc(N2CCO[C@H](CCNC(=O)C3(N)CC3)C2)cc1=O ZINC000072147001 191053245 /nfs/dbraw/zinc/05/32/45/191053245.db2.gz CGQRCOCSXZRKLX-GFCCVEGCSA-N 0 3 321.381 -1.017 50 0 DAAAHN NC(=O)c1cnn2c1NC[C@H](CN[C@H]1CCS(=O)(=O)C1)C2 ZINC000075134490 283391568 /nfs/dbraw/zinc/39/15/68/283391568.db2.gz AFUHCGCHSPMSPL-IUCAKERBSA-N 0 3 313.383 -1.200 50 0 DAAAHN O=C(c1cnn2cc(CCO)cnc12)N1CCNC[C@@H](O)C1 ZINC000097528005 372846592 /nfs/dbraw/zinc/84/65/92/372846592.db2.gz ZSQCTKLLSOAGJZ-LLVKDONJSA-N 0 3 305.338 -1.330 50 0 DAAAHN O=C(c1cncc(N2CCNC[C@@H](O)C2)n1)N1CCOCC1 ZINC000097729449 372848260 /nfs/dbraw/zinc/84/82/60/372848260.db2.gz ZONTYUWLVPAIGQ-LLVKDONJSA-N 0 3 307.354 -1.281 50 0 DAAAHN NC(=O)c1ccc(CN2CCN(C(CO)CO)C[C@H](O)C2)cc1 ZINC000097797419 372849649 /nfs/dbraw/zinc/84/96/49/372849649.db2.gz RWMIAMRUFSGKEM-OAHLLOKOSA-N 0 3 323.393 -1.383 50 0 DAAAHN O=C(CCn1ccc(=O)[nH]c1=O)N[C@H]1COC[C@@H]1N1CCCC1 ZINC000223863337 373087495 /nfs/dbraw/zinc/08/74/95/373087495.db2.gz CQCUQRZQSNSNIC-RYUDHWBXSA-N 0 3 322.365 -1.094 50 0 DAAAHN COCCN1CCC[C@@H]1CNC(=O)Cn1ccc(=O)n(C)c1=O ZINC000069509707 373733649 /nfs/dbraw/zinc/73/36/49/373733649.db2.gz FTDUCYHPZORBEG-GFCCVEGCSA-N 0 3 324.381 -1.226 50 0 DAAAHN CNS(=O)(=O)c1ccc(C(=O)N[C@H](CO)CN(C)C)cn1 ZINC000568749476 545807835 /nfs/dbraw/zinc/80/78/35/545807835.db2.gz XRCCPAVGIPKSNP-JTQLQIEISA-N 0 3 316.383 -1.358 50 0 DAAAHN COc1ccnc(N2CCN(C[C@]3(O)CNCCOC3)CC2)n1 ZINC000077455566 409333734 /nfs/dbraw/zinc/33/37/34/409333734.db2.gz MNZMDRGCPZSWDZ-OAHLLOKOSA-N 0 3 323.397 -1.042 50 0 DAAAHN CN(CCO)Cc1nnc(C2CCN(C(=O)CN)CC2)n1C ZINC000077300257 409335449 /nfs/dbraw/zinc/33/54/49/409335449.db2.gz ATELAKBVIZEQQA-UHFFFAOYSA-N 0 3 310.402 -1.096 50 0 DAAAHN CN1CC(=O)N(CC(=O)NC[C@@H](O)CN2CCCCC2)C1=O ZINC000434450684 409576569 /nfs/dbraw/zinc/57/65/69/409576569.db2.gz RYQXCRAAQFWLAQ-LLVKDONJSA-N 0 3 312.370 -1.157 50 0 DAAAHN C[C@@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000007425775 274274467 /nfs/dbraw/zinc/27/44/67/274274467.db2.gz FRDJXDIQBBHSQP-MRVPVSSYSA-N 0 3 310.358 -1.222 50 0 DAAAHN CC(=O)N1CCN(C(=O)[C@@H](C)NC[C@@H]2CN(C)CCO2)CC1 ZINC000072267921 191090750 /nfs/dbraw/zinc/09/07/50/191090750.db2.gz OUMAYMMMCYOQRP-TZMCWYRMSA-N 0 3 312.414 -1.014 50 0 DAAAHN CCOCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004316579 181096696 /nfs/dbraw/zinc/09/66/96/181096696.db2.gz PAGJBFBDQRDLPU-UHFFFAOYSA-N 0 3 322.369 -1.131 50 0 DAAAHN Cn1c2nc(N3CCNCC3)n(CC(N)=O)c2c(=O)[nH]c1=O ZINC000006161088 181317281 /nfs/dbraw/zinc/31/72/81/181317281.db2.gz DAUCXVQQMYXRQD-UHFFFAOYSA-N 0 3 307.314 -2.682 50 0 DAAAHN O=C(Cn1cnnc1)N1CCN(C2CCOCC2)C[C@H](O)C1 ZINC000097785632 372777491 /nfs/dbraw/zinc/77/74/91/372777491.db2.gz XPJFWKIXTAQCEB-ZDUSSCGKSA-N 0 3 309.370 -1.038 50 0 DAAAHN CCSC[C@H](N)C(=O)N[C@H]1C[C@H]2C(=O)N(C)CC(=O)N2C1 ZINC000067820544 372826615 /nfs/dbraw/zinc/82/66/15/372826615.db2.gz JPJBVHQORHSGEN-GUBZILKMSA-N 0 3 314.411 -1.376 50 0 DAAAHN O=C(c1cnc[nH]1)N1CCN(CCN2CCOCC2)C[C@@H](O)C1 ZINC000097546441 372847461 /nfs/dbraw/zinc/84/74/61/372847461.db2.gz BMLTUNMTDPAPLI-CYBMUJFWSA-N 0 3 323.397 -1.139 50 0 DAAAHN COCCn1nc(C(=O)N2CCNC(=O)C2)c2c1CCNC2 ZINC000257178580 372856193 /nfs/dbraw/zinc/85/61/93/372856193.db2.gz BXCDQUXQYPOYIT-UHFFFAOYSA-N 0 3 307.354 -1.253 50 0 DAAAHN CN(C)CCn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O ZINC000001321569 373248835 /nfs/dbraw/zinc/24/88/35/373248835.db2.gz OKWMTFYIQTVMIC-VIFPVBQESA-N 0 3 311.342 -2.189 50 0 biogenic DAAAHN C[C@@H](C(=O)NC(N)=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000069622383 373732274 /nfs/dbraw/zinc/73/22/74/373732274.db2.gz WSBDLGBEYPRELQ-NSHDSACASA-N 0 3 311.386 -1.190 50 0 DAAAHN Cn1c2[n-]c(CN3CC[NH+](CCO)CC3)nc2c(=O)n(C)c1=O ZINC000020026461 182180475 /nfs/dbraw/zinc/18/04/75/182180475.db2.gz NRFBVWGAMBIFCR-UHFFFAOYSA-N 0 3 322.369 -1.930 50 0 DAAAHN Cn1ccnc1CN1CCN(C[C@]2(O)CNCCOC2)CC1 ZINC000077385869 409334456 /nfs/dbraw/zinc/33/44/56/409334456.db2.gz KIMAABLKQDBCRU-OAHLLOKOSA-N 0 3 309.414 -1.111 50 0 DAAAHN CN1CC(=O)N(CC(=O)NC[C@H](O)CN2CCCCC2)C1=O ZINC000434450685 409574038 /nfs/dbraw/zinc/57/40/38/409574038.db2.gz RYQXCRAAQFWLAQ-NSHDSACASA-N 0 3 312.370 -1.157 50 0 DAAAHN C[C@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000007425773 274541180 /nfs/dbraw/zinc/54/11/80/274541180.db2.gz FRDJXDIQBBHSQP-QMMMGPOBSA-N 0 3 310.358 -1.222 50 0 DAAAHN CN(C)c1nc2c(c(=O)[n-]1)CCN(C(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C2 ZINC000072150697 191056098 /nfs/dbraw/zinc/05/60/98/191056098.db2.gz GRVRGOBSKHRARC-SCZZXKLOSA-N 0 3 307.354 -1.557 50 0 DAAAHN CC(=O)N1CCN(C(=O)[C@@H](C)NC[C@H]2CN(C)CCO2)CC1 ZINC000072267923 191091784 /nfs/dbraw/zinc/09/17/84/191091784.db2.gz OUMAYMMMCYOQRP-OCCSQVGLSA-N 0 3 312.414 -1.014 50 0 DAAAHN Nc1nnnn1CC(=O)N1CCCO[C@@H](CN2CCCC2)C1 ZINC000299759064 283702797 /nfs/dbraw/zinc/70/27/97/283702797.db2.gz MZKATRXHZYHWHH-NSHDSACASA-N 0 3 309.374 -1.031 50 0 DAAAHN C[N@H+](CCO)C[C@@H]1CN(C(=O)Cc2cnc[n-]c2=O)C[C@@H]1CO ZINC000091973692 193133997 /nfs/dbraw/zinc/13/39/97/193133997.db2.gz VIPURHVNTXSDLL-CHWSQXEVSA-N 0 3 324.381 -1.697 50 0 DAAAHN C[N@@H+](CCO)C[C@@H]1CN(C(=O)Cc2cnc[n-]c2=O)C[C@@H]1CO ZINC000091973692 193133998 /nfs/dbraw/zinc/13/39/98/193133998.db2.gz VIPURHVNTXSDLL-CHWSQXEVSA-N 0 3 324.381 -1.697 50 0 DAAAHN CN(CCO)C[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000000843 372759091 /nfs/dbraw/zinc/75/90/91/372759091.db2.gz DSFGXPJYDCSWTA-SECBINFHSA-N 0 3 311.342 -2.281 50 0 world DAAAHN O=C(c1cnn2cc(CCO)cnc12)N1CCNC[C@H](O)C1 ZINC000097528004 372846726 /nfs/dbraw/zinc/84/67/26/372846726.db2.gz ZSQCTKLLSOAGJZ-NSHDSACASA-N 0 3 305.338 -1.330 50 0 DAAAHN NC(=O)COCC(=O)N1CCN(c2ccncc2)C[C@@H](O)C1 ZINC000097732650 372847650 /nfs/dbraw/zinc/84/76/50/372847650.db2.gz UHPSNNNZHRAWFO-GFCCVEGCSA-N 0 3 308.338 -1.407 50 0 DAAAHN O=C(NCCN1CCCCC1)C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000012391493 373089959 /nfs/dbraw/zinc/08/99/59/373089959.db2.gz FTYSTPWBBPQOEN-UHFFFAOYSA-N 0 3 309.326 -1.396 50 0 DAAAHN CC(=O)N1CCN(c2c(=O)c(=O)c2NCCNCCO)CC1 ZINC000101702905 373281532 /nfs/dbraw/zinc/28/15/32/373281532.db2.gz XJTDSSYOZODQPZ-UHFFFAOYSA-N 0 3 310.354 -2.055 50 0 DAAAHN Cn1nc(N)c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23 ZINC000028521073 373676770 /nfs/dbraw/zinc/67/67/70/373676770.db2.gz HOGVTUZUJGHKPL-CUCYUNINSA-N 0 3 320.309 -1.488 50 0 DAAAHN CS(=O)(=O)NCCC(=O)NCCN1CCCC[C@H]1CO ZINC000670436138 545833581 /nfs/dbraw/zinc/83/35/81/545833581.db2.gz XIVJSOUYCYONRZ-NSHDSACASA-N 0 3 307.416 -1.111 50 0 DAAAHN CN1CCN(C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@@H]2CO)CC1 ZINC000091755969 409337780 /nfs/dbraw/zinc/33/77/80/409337780.db2.gz DBXCIRSKMPSHHD-CHWSQXEVSA-N 0 3 323.401 -2.013 50 0 DAAAHN CN(C)C[C@]1(O)CCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C1 ZINC000077285050 545654665 /nfs/dbraw/zinc/65/46/65/545654665.db2.gz SKJWGKNBRJQZNL-CQSZACIVSA-N 0 3 310.354 -1.859 50 0 DAAAHN O=C1CNCCN1[C@H]1CCCN(S(=O)(=O)C2CNC2)C1 ZINC000864094143 663928514 /nfs/dbraw/zinc/92/85/14/663928514.db2.gz HRQOKUKJWDXFIJ-JTQLQIEISA-N 0 3 302.400 -1.816 50 0 DAAAHN CN(C)C1=NC2(CCN(CC(=O)N3CCNCC3)CC2)C(=O)N1 ZINC000823652372 776201077 /nfs/dbraw/zinc/20/10/77/776201077.db2.gz LGPTVZWHFLUFBZ-UHFFFAOYSA-N 0 3 322.413 -1.700 50 0 DAAAHN Cn1c2nc(N3CCNCC3)n(CC(N)=O)c2c(=O)n(C)c1=O ZINC000000287536 180748136 /nfs/dbraw/zinc/74/81/36/180748136.db2.gz RYUPHQCQIQIGSI-UHFFFAOYSA-N 0 3 321.341 -2.671 50 0 DAAAHN NC(=O)c1cnn2c1NC[C@@H](CN[C@H]1CCS(=O)(=O)C1)C2 ZINC000075134489 283391423 /nfs/dbraw/zinc/39/14/23/283391423.db2.gz AFUHCGCHSPMSPL-BDAKNGLRSA-N 0 3 313.383 -1.200 50 0 DAAAHN O=C(CN1CC(=O)[N-]C1=O)N1C[C@H](CO)[C@H](C[NH+]2CCCC2)C1 ZINC000091664191 193086543 /nfs/dbraw/zinc/08/65/43/193086543.db2.gz XQVYWFSBKMPNGF-VXGBXAGGSA-N 0 3 324.381 -1.299 50 0 DAAAHN CC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)C(=O)N1CCOCC1 ZINC000067676440 372824206 /nfs/dbraw/zinc/82/42/06/372824206.db2.gz MCVFKNNCNJTXKD-QWRGUYRKSA-N 0 3 312.370 -1.702 50 0 DAAAHN Cn1c(=O)cc(C(=O)NCCN2CCC[C@@H](CO)C2)n(C)c1=O ZINC000097604305 372847173 /nfs/dbraw/zinc/84/71/73/372847173.db2.gz WTEQRJZIXBUAQH-LLVKDONJSA-N 0 3 324.381 -1.482 50 0 DAAAHN O=C(c1cnc[nH]1)N1CCN(CCN2CCOCC2)C[C@H](O)C1 ZINC000097546440 372847625 /nfs/dbraw/zinc/84/76/25/372847625.db2.gz BMLTUNMTDPAPLI-ZDUSSCGKSA-N 0 3 323.397 -1.139 50 0 DAAAHN Cn1c(=O)cc(C(=O)NCCN2CCC[C@H](CO)C2)n(C)c1=O ZINC000097604304 372847908 /nfs/dbraw/zinc/84/79/08/372847908.db2.gz WTEQRJZIXBUAQH-NSHDSACASA-N 0 3 324.381 -1.482 50 0 DAAAHN CN(C)CCn1c(=O)c2c(ncn2C[C@@H](O)CO)n(C)c1=O ZINC000001321570 373249884 /nfs/dbraw/zinc/24/98/84/373249884.db2.gz OKWMTFYIQTVMIC-SECBINFHSA-N 0 3 311.342 -2.189 50 0 biogenic DAAAHN CN(C)C[C@@H](O)CN1CCN(C(=O)CN(C)C(N)=O)CC1 ZINC000584887349 373630924 /nfs/dbraw/zinc/63/09/24/373630924.db2.gz HUJPMEQUDQWHPQ-LLVKDONJSA-N 0 3 301.391 -1.936 50 0 DAAAHN CC(=O)N1CCN(C(=O)CN2CCO[C@H](CN(C)C)C2)CC1 ZINC000069814746 373736123 /nfs/dbraw/zinc/73/61/23/373736123.db2.gz AZXFUGCMMWOSQW-CQSZACIVSA-N 0 3 312.414 -1.061 50 0 DAAAHN O=C(Cn1cnnn1)NC[C@@H]1CCN(CCN2CCOCC2)C1 ZINC000048325719 409382197 /nfs/dbraw/zinc/38/21/97/409382197.db2.gz IRKNRSXHLNXVBN-ZDUSSCGKSA-N 0 3 323.401 -1.557 50 0 DAAAHN Cn1ncc(N2CCN(C[C@]3(O)CNCCOC3)CC2)cc1=O ZINC000077452840 409333608 /nfs/dbraw/zinc/33/36/08/409333608.db2.gz UNBBYRWOFACDJH-OAHLLOKOSA-N 0 3 323.397 -1.747 50 0 DAAAHN COc1ccnc(N2CCN(C[C@@]3(O)CNCCOC3)CC2)n1 ZINC000077455571 409334111 /nfs/dbraw/zinc/33/41/11/409334111.db2.gz MNZMDRGCPZSWDZ-HNNXBMFYSA-N 0 3 323.397 -1.042 50 0 DAAAHN Cn1ncc(N2CCN(C[C@@]3(O)CNCCOC3)CC2)cc1=O ZINC000077452842 409335038 /nfs/dbraw/zinc/33/50/38/409335038.db2.gz UNBBYRWOFACDJH-HNNXBMFYSA-N 0 3 323.397 -1.747 50 0 DAAAHN C[C@@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C ZINC000004370890 274274214 /nfs/dbraw/zinc/27/42/14/274274214.db2.gz MVVMMEMJSSQNEN-SECBINFHSA-N 0 3 324.385 -1.212 50 0 DAAAHN NC(=O)COCC(=O)N1CCN(c2ccncc2)C[C@H](O)C1 ZINC000097732652 303252019 /nfs/dbraw/zinc/25/20/19/303252019.db2.gz UHPSNNNZHRAWFO-LBPRGKRZSA-N 0 3 308.338 -1.407 50 0 DAAAHN COCC(=O)N1CCN([C@@H]2CCN(CCN(C)C)C2=O)CC1 ZINC000169793245 663197698 /nfs/dbraw/zinc/19/76/98/663197698.db2.gz ZAXGDWXENUTYRD-CYBMUJFWSA-N 0 3 312.414 -1.061 50 0 DAAAHN COCC(=O)N1CCN([C@H]2CCN(CCN(C)C)C2=O)CC1 ZINC000169793246 663197735 /nfs/dbraw/zinc/19/77/35/663197735.db2.gz ZAXGDWXENUTYRD-ZDUSSCGKSA-N 0 3 312.414 -1.061 50 0 DAAAHN O=C1CNCCN1[C@@H]1CCCN(S(=O)(=O)C2CNC2)C1 ZINC000864094144 663928378 /nfs/dbraw/zinc/92/83/78/663928378.db2.gz HRQOKUKJWDXFIJ-SNVBAGLBSA-N 0 3 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