smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)[C@H]2CC[C@]1(C)C[N@@H+](CCC1C3CC4CC(C3)CC1C4)C2 ZINC000001486403 180870089 /nfs/dbraw/zinc/87/00/89/180870089.db2.gz NPKDVSVECDHKOT-GEGPRYKKSA-N 1 1 315.545 5.207 1 0 DKAFMO c1ccc(C[N@H+]2CCCC[C@H](Sc3ccccc3)CC2)cc1 ZINC000005824059 181286835 /nfs/dbraw/zinc/28/68/35/181286835.db2.gz ISMYZIIEFHOJAG-FQEVSTJZSA-N 1 1 311.494 5.224 1 0 DKAFMO c1ccc(C[N@H+]2CCCC[C@@H]2C23CC4CC(CC(C4)C2)C3)cc1 ZINC000006579838 181356442 /nfs/dbraw/zinc/35/64/42/181356442.db2.gz BTQCMJVQCXEUEE-SWXIYASGSA-N 1 1 309.497 5.258 1 0 DKAFMO c1ccc(C[N@H+]2CCCC[C@H]2C23CC4CC(CC(C4)C2)C3)cc1 ZINC000006579840 181356348 /nfs/dbraw/zinc/35/63/48/181356348.db2.gz BTQCMJVQCXEUEE-DLBGWFIVSA-N 1 1 309.497 5.258 1 0 DKAFMO C[N@@H+]1[C@H](/C=C/c2ccccc2)CCC[C@H]1CCc1ccccc1 ZINC000013671742 181876209 /nfs/dbraw/zinc/87/62/09/181876209.db2.gz IAZJJYHHFHZOIL-GLDDHKADSA-N 1 1 305.465 5.186 1 0 DKAFMO C[N@@H+]1[C@@H](/C=C/c2ccccc2)CCC[C@@H]1CCc1ccccc1 ZINC000013671746 181876279 /nfs/dbraw/zinc/87/62/79/181876279.db2.gz IAZJJYHHFHZOIL-RASLGIBBSA-N 1 1 305.465 5.186 1 0 DKAFMO COc1cccc2c1CC[C@@H]2CCCC[N@H+]1CCCC(C)(C)C1 ZINC000013781274 181895263 /nfs/dbraw/zinc/89/52/63/181895263.db2.gz OJJTYDWXOHOVLI-KRWDZBQOSA-N 1 1 315.501 5.017 1 0 DKAFMO C1CN(C2CCCCCCC2)CC[N@H+](C2CCCCCCC2)C1 ZINC000022782494 182333678 /nfs/dbraw/zinc/33/36/78/182333678.db2.gz QIWAGLYFVHRFJP-UHFFFAOYSA-N 1 1 320.565 5.220 1 0 DKAFMO CCCCC(CCCC)[N@H+]1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 ZINC000022941681 182343665 /nfs/dbraw/zinc/34/36/65/182343665.db2.gz SLAKMAJONHWLOD-OALUTQOASA-N 1 1 322.924 5.163 1 0 DKAFMO CCCCC(CCCC)[N@@H+]1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 ZINC000022941681 182343664 /nfs/dbraw/zinc/34/36/64/182343664.db2.gz SLAKMAJONHWLOD-OALUTQOASA-N 1 1 322.924 5.163 1 0 DKAFMO CCSc1ccc([C@@H]2C[N@H+]3CCC[C@@H]3c3ccccc32)cc1 ZINC000026672940 182449836 /nfs/dbraw/zinc/44/98/36/182449836.db2.gz MGIQNVOTXFSAHQ-VQTJNVASSA-N 1 1 309.478 5.081 1 0 DKAFMO CCC[N@H+]1CC[C@H]2[C@H](c3ccc(C)cc3)c3cc(C)ccc3[C@H]2C1 ZINC000027850323 182493189 /nfs/dbraw/zinc/49/31/89/182493189.db2.gz NHBRSUFJRSMUBQ-MZYLBHOOSA-N 1 1 319.492 5.264 1 0 DKAFMO Cc1ccc(C[C@H]2[C@@H]3CC[C@H](C[C@@H]2c2ccc(C)cc2)[N@@H+]3C)cc1 ZINC000036271687 182811818 /nfs/dbraw/zinc/81/18/18/182811818.db2.gz NTQZPTJQKKESBJ-ODAXIHTASA-N 1 1 319.492 5.112 1 0 DKAFMO CCCC[N@@H+]1Cc2sccc2[C@H](c2ccc(Cl)cc2)C1 ZINC000040641373 183113584 /nfs/dbraw/zinc/11/35/84/183113584.db2.gz GJKITXSVQFQOTM-INIZCTEOSA-N 1 1 305.874 5.149 1 0 DKAFMO CCCC[N@@H+]1Cc2sccc2[C@@H](c2ccc(Cl)cc2)C1 ZINC000040641376 183113313 /nfs/dbraw/zinc/11/33/13/183113313.db2.gz GJKITXSVQFQOTM-MRXNPFEDSA-N 1 1 305.874 5.149 1 0 DKAFMO Clc1ccc2[nH]c(Nc3cc(Cl)cc(Cl)c3)[nH+]c2c1 ZINC000040845301 183141089 /nfs/dbraw/zinc/14/10/89/183141089.db2.gz QULRLINBIIMKHE-UHFFFAOYSA-N 1 1 312.587 5.267 1 0 DKAFMO c1ccc2[nH+]c(N[C@@H]3CCCc4ccc5ccccc5c43)[nH]c2c1 ZINC000040845997 183141459 /nfs/dbraw/zinc/14/14/59/183141459.db2.gz ZBIBQVJNOROCLB-LJQANCHMSA-N 1 1 313.404 5.206 1 0 DKAFMO c1ccc2[nH+]c(N[C@H]3CCCc4ccc5ccccc5c43)[nH]c2c1 ZINC000040845999 183141052 /nfs/dbraw/zinc/14/10/52/183141052.db2.gz ZBIBQVJNOROCLB-IBGZPJMESA-N 1 1 313.404 5.206 1 0 DKAFMO C[N@H+]1[C@@H](CCCc2ccccc2)CCC[C@H]1CCc1ccccc1 ZINC000040846767 183140707 /nfs/dbraw/zinc/14/07/07/183140707.db2.gz JWKIHLITXBXGMO-GOTSBHOMSA-N 1 1 321.508 5.495 1 0 DKAFMO O=C1CC[C@@H]([N@@H+](Cc2ccccc2)C2CCCC2)c2ccccc21 ZINC000040848008 183140604 /nfs/dbraw/zinc/14/06/04/183140604.db2.gz TUFXASCMUOAMBC-OAQYLSRUSA-N 1 1 319.448 5.149 1 0 DKAFMO O=C1CC[C@H]([N@@H+](Cc2ccccc2)C2CCCC2)c2ccccc21 ZINC000040848009 183140670 /nfs/dbraw/zinc/14/06/70/183140670.db2.gz TUFXASCMUOAMBC-NRFANRHFSA-N 1 1 319.448 5.149 1 0 DKAFMO Clc1ccc(Nc2[nH]c3cc(Cl)c(Cl)cc3[nH+]2)cc1 ZINC000040863535 183144613 /nfs/dbraw/zinc/14/46/13/183144613.db2.gz CKOGLYBSLVAQAO-UHFFFAOYSA-N 1 1 312.587 5.267 1 0 DKAFMO c1ccc(Oc2ccc(Nc3cc[nH+]c4ccccc34)cc2)cc1 ZINC000040943689 183149560 /nfs/dbraw/zinc/14/95/60/183149560.db2.gz CHAYZJWZKSNHRQ-UHFFFAOYSA-N 1 1 312.372 5.771 1 0 DKAFMO C[N@H+]1[C@@H](CCCc2ccccc2)CCC[C@H]1Cc1ccccc1 ZINC000040980313 183154375 /nfs/dbraw/zinc/15/43/75/183154375.db2.gz ULFMUIZKXZLCGU-VXKWHMMOSA-N 1 1 307.481 5.105 1 0 DKAFMO C[N@H+]1CCC[C@H]1c1ccc([C@H](c2ccccc2)C2CCCCC2)o1 ZINC000058480572 184119892 /nfs/dbraw/zinc/11/98/92/184119892.db2.gz WHZBQLWHOPDIPC-SIKLNZKXSA-N 1 1 323.480 5.759 1 0 DKAFMO CCc1ccc(Nc2cc[nH+]c3ccc(-c4ccccc4)cc23)cc1 ZINC000058502045 184120794 /nfs/dbraw/zinc/12/07/94/184120794.db2.gz GYNPHGRXVZWBTC-UHFFFAOYSA-N 1 1 324.427 6.208 1 0 DKAFMO C[N@H+]1CC[C@H]2C[C@@H]1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12 ZINC000061942482 184197610 /nfs/dbraw/zinc/19/76/10/184197610.db2.gz VQJOLAVGGLHBJE-KBXCAEBGSA-N 1 1 317.354 5.236 1 0 DKAFMO CC[N@@H+](C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1 ZINC000066136522 184391827 /nfs/dbraw/zinc/39/18/27/184391827.db2.gz ZZRHLICOWQQNJL-UHFFFAOYSA-N 1 1 300.273 5.147 1 0 DKAFMO c1ccc2c(c1)-c1ccccc1C2C[C@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000071295804 190954374 /nfs/dbraw/zinc/95/43/74/190954374.db2.gz RPFNYEOSOUTFMU-UZUQRXQVSA-N 1 1 317.476 5.454 1 0 DKAFMO CC[C@@H]1CCCC[N@H+]1Cc1coc(-c2cccc3ccccc32)n1 ZINC000072185171 191073819 /nfs/dbraw/zinc/07/38/19/191073819.db2.gz OBSZSCOOADTJAV-GOSISDBHSA-N 1 1 320.436 5.259 1 0 DKAFMO CC[C@H]1CCCC[N@H+]1Cc1coc(-c2cccc3ccccc32)n1 ZINC000072185172 191073126 /nfs/dbraw/zinc/07/31/26/191073126.db2.gz OBSZSCOOADTJAV-SFHVURJKSA-N 1 1 320.436 5.259 1 0 DKAFMO CC(C)c1[nH+]ccn1Cc1coc(-c2ccc(C(C)(C)C)cc2)n1 ZINC000072186130 191073398 /nfs/dbraw/zinc/07/33/98/191073398.db2.gz VJKYOMOPRNQZQX-UHFFFAOYSA-N 1 1 323.440 5.007 1 0 DKAFMO CC1(C)CCC[N@@H+](CCCC[C@@H]2CCCCc3ccccc32)C1 ZINC000073258774 191296647 /nfs/dbraw/zinc/29/66/47/191296647.db2.gz SSTGIUUHXOLCLZ-FQEVSTJZSA-N 1 1 313.529 5.789 1 0 DKAFMO CC1(C)CCC[N@@H+](CCCC[C@H]2CCCCc3ccccc32)C1 ZINC000073258775 191297336 /nfs/dbraw/zinc/29/73/36/191297336.db2.gz SSTGIUUHXOLCLZ-HXUWFJFHSA-N 1 1 313.529 5.789 1 0 DKAFMO CC1(C)CCC[N@@H+](CCCCC[C@@H]2CCCc3sccc32)C1 ZINC000073292235 191301440 /nfs/dbraw/zinc/30/14/40/191301440.db2.gz VKROAKZDLKAALG-QGZVFWFLSA-N 1 1 319.558 5.850 1 0 DKAFMO CC1(C)CCC[N@@H+](CCCCC[C@H]2CCCc3sccc32)C1 ZINC000073292238 191301331 /nfs/dbraw/zinc/30/13/31/191301331.db2.gz VKROAKZDLKAALG-KRWDZBQOSA-N 1 1 319.558 5.850 1 0 DKAFMO CC1=C2C[C@]3(C[N@H+]4CC45CCCC5)CC[C@@H](C)[C@@]2(CC1)C3(C)C ZINC000085548260 560072112 /nfs/dbraw/zinc/07/21/12/560072112.db2.gz VMPQYZWEFFKVHB-XJFRENHSSA-N 1 1 313.529 5.558 1 0 biogenic,in-vitro DKAFMO C[N@@H+](Cc1ccc(Cl)c(Cl)c1)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000095561514 185379996 /nfs/dbraw/zinc/37/99/96/185379996.db2.gz VDKDUEDSYKCIRI-GJZGRUSLSA-N 1 1 324.295 5.418 1 0 DKAFMO COc1ccc2c(cccc2CCC[N@@H+]2[C@H](C)CCC[C@@H]2C)c1 ZINC000095598677 185382408 /nfs/dbraw/zinc/38/24/08/185382408.db2.gz QSPHAJUKYLFJDI-CALCHBBNSA-N 1 1 311.469 5.044 1 0 DKAFMO COc1ccc2c(c1)CCC[C@H]2CCC[N@@H+]1[C@H](C)CCC[C@@H]1C ZINC000095598691 185382343 /nfs/dbraw/zinc/38/23/43/185382343.db2.gz MFGCPZIABQRQMH-KSZLIROESA-N 1 1 315.501 5.158 1 0 DKAFMO COc1ccc2c(c1)CCC[C@@H]2CCC[N@@H+]1[C@H](C)CCC[C@@H]1C ZINC000095598692 185382476 /nfs/dbraw/zinc/38/24/76/185382476.db2.gz MFGCPZIABQRQMH-FGTMMUONSA-N 1 1 315.501 5.158 1 0 DKAFMO COc1ccc(C[N@@H+](C)[C@H](C)c2cccc3ccccc32)cc1 ZINC000096929790 185392247 /nfs/dbraw/zinc/39/22/47/185392247.db2.gz SQLDYGSXWIBJPM-MRXNPFEDSA-N 1 1 305.421 5.041 1 0 DKAFMO C[N@H+]1CCC[C@@H]1c1ccc([C@H](c2ccccc2)C2CCCCC2)o1 ZINC000195188978 201355939 /nfs/dbraw/zinc/35/59/39/201355939.db2.gz WHZBQLWHOPDIPC-DENIHFKCSA-N 1 1 323.480 5.759 1 0 DKAFMO CCc1c(C2CC2)[nH+]cn1Cc1cccc(-c2ccccc2)c1 ZINC000095598642 185382371 /nfs/dbraw/zinc/38/23/71/185382371.db2.gz KSNVDLKKWUWBPG-UHFFFAOYSA-N 1 1 302.421 5.038 3 0 DKAFMO