smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCC([NH2+][C@@H](c2cccs2)c2ccc(Cl)cc2)CC1 ZINC000160440705 333343063 /nfs/dbraw/zinc/34/30/63/333343063.db2.gz YIVOWKVXADDBTI-QGZVFWFLSA-N 1 1 320.889 4.175 20 70 DIIDMO CCc1nnc(C[NH2+][C@@H](C)c2ccc(Oc3ccccc3)cc2)[nH]1 ZINC000160403033 522349376 /nfs/dbraw/zinc/34/93/76/522349376.db2.gz IPNQKKUGFIWAMC-AWEZNQCLSA-N 1 1 322.412 4.010 20 70 DIIDMO C[C@H]1C[C@@H]([NH2+]Cc2cn3ccccc3n2)c2ccsc2S1 ZINC000159414369 524814016 /nfs/dbraw/zinc/81/40/16/524814016.db2.gz FICRESRZPDJJGZ-SMDDNHRTSA-N 1 1 315.467 4.111 20 70 DIIDMO CC(C)C[C@@H](NCc1ccc(C[NH+](C)C)cc1)c1ccccn1 ZINC000160855343 333672361 /nfs/dbraw/zinc/67/23/61/333672361.db2.gz OCDQVYXBGXSEKO-HXUWFJFHSA-N 1 1 311.473 4.020 20 70 DIIDMO Cc1cccc2nc(C[NH2+][C@@H](C)c3ccc(Cl)s3)cn21 ZINC000160300849 524986957 /nfs/dbraw/zinc/98/69/57/524986957.db2.gz YLMBBPKTKQDVKH-NSHDSACASA-N 1 1 305.834 4.208 20 70 DIIDMO C[C@H]([NH2+]Cc1cn2ccccc2n1)c1cc(Cl)cc(Cl)c1 ZINC000159436959 332123194 /nfs/dbraw/zinc/12/31/94/332123194.db2.gz XFNMCZQNHDQPEX-NSHDSACASA-N 1 1 320.223 4.492 20 70 DIIDMO CCCC(=O)Nc1cccc(C[NH2+][C@H](C)c2ccc(CC)o2)c1 ZINC000159943976 332733884 /nfs/dbraw/zinc/73/38/84/332733884.db2.gz YLMSDLACJQQXCZ-CQSZACIVSA-N 1 1 314.429 4.431 20 70 DIIDMO CCCO[C@@H]1CCC[N@@H+](CCSc2ccccc2F)CC1 ZINC000217005638 333352082 /nfs/dbraw/zinc/35/20/82/333352082.db2.gz KCJVKGUHFKRFSA-OAHLLOKOSA-N 1 1 311.466 4.199 20 70 DIIDMO Clc1ccc2[nH+]ccc(N[C@@H]3CCO[C@@H](C4CC4)C3)c2c1 ZINC000160467937 334874534 /nfs/dbraw/zinc/87/45/34/334874534.db2.gz RLKIRRAGBLRUAI-CXAGYDPISA-N 1 1 302.805 4.258 20 70 DIIDMO Cc1cccc([C@H]2CCC[N@@H+]2Cc2nc3ccc(F)cc3o2)n1 ZINC000160368300 524894585 /nfs/dbraw/zinc/89/45/85/524894585.db2.gz DJRPXHSPPDPSIJ-MRXNPFEDSA-N 1 1 311.360 4.007 20 70 DIIDMO Cc1cccc([C@H]2CCC[N@H+]2Cc2nc3ccc(F)cc3o2)n1 ZINC000160368300 524894595 /nfs/dbraw/zinc/89/45/95/524894595.db2.gz DJRPXHSPPDPSIJ-MRXNPFEDSA-N 1 1 311.360 4.007 20 70 DIIDMO Cc1c([C@H](C)[NH2+][C@@H](C)c2ccco2)cnn1-c1ccc(F)cc1 ZINC000160222903 525921884 /nfs/dbraw/zinc/92/18/84/525921884.db2.gz OAAKFAKSFUYFBF-STQMWFEESA-N 1 1 313.376 4.325 20 70 DIIDMO Cc1nc(C(C)C)sc1[C@H](C)[NH2+]Cc1cn2ccccc2n1 ZINC000159407984 526680400 /nfs/dbraw/zinc/68/04/00/526680400.db2.gz NNGNMFIEVLHZCG-LBPRGKRZSA-N 1 1 314.458 4.073 20 70 DIIDMO C[C@@H]([NH2+]Cc1cn2ccccc2n1)c1cc(Cl)cc(Cl)c1 ZINC000159437114 332123162 /nfs/dbraw/zinc/12/31/62/332123162.db2.gz XFNMCZQNHDQPEX-LLVKDONJSA-N 1 1 320.223 4.492 20 70 DIIDMO CCCC(=O)Nc1cccc(C[NH2+][C@@H](C)c2ccc(CC)o2)c1 ZINC000159943826 332733924 /nfs/dbraw/zinc/73/39/24/332733924.db2.gz YLMSDLACJQQXCZ-AWEZNQCLSA-N 1 1 314.429 4.431 20 70 DIIDMO Cn1cccc1[C@H]1CCC[N@@H+]1Cc1cccc(Br)c1 ZINC000216722512 333207191 /nfs/dbraw/zinc/20/71/91/333207191.db2.gz QCHLVVJRVSYTEN-MRXNPFEDSA-N 1 1 319.246 4.125 20 70 DIIDMO Cn1cccc1[C@H]1CCC[N@H+]1Cc1cccc(Br)c1 ZINC000216722512 333207192 /nfs/dbraw/zinc/20/71/92/333207192.db2.gz QCHLVVJRVSYTEN-MRXNPFEDSA-N 1 1 319.246 4.125 20 70 DIIDMO CCc1ccc([C@H](C)[NH2+]Cc2c(C)nn(-c3ccccc3)c2C)o1 ZINC000159874279 541309098 /nfs/dbraw/zinc/30/90/98/541309098.db2.gz ZNEMPSQEUBGXGH-HNNXBMFYSA-N 1 1 323.440 4.495 20 70 DIIDMO CC(=O)c1ccccc1OCC[N@H+](C)[C@@H](C)c1ccc(F)cc1 ZINC000216903617 332142487 /nfs/dbraw/zinc/14/24/87/332142487.db2.gz JNMZCELHKYXRKF-AWEZNQCLSA-N 1 1 315.388 4.100 20 70 DIIDMO CCc1ccc(C[NH2+]Cc2csc(-c3ccccn3)n2)s1 ZINC000218219786 334149733 /nfs/dbraw/zinc/14/97/33/334149733.db2.gz MZWMEQZFLRPCLD-UHFFFAOYSA-N 1 1 315.467 4.119 20 70 DIIDMO CCN(C(=O)[C@H](C)[N@H+](CC)Cc1cccs1)c1ccccc1 ZINC000216681355 336396331 /nfs/dbraw/zinc/39/63/31/336396331.db2.gz FQFNYQRKOVEQJS-HNNXBMFYSA-N 1 1 316.470 4.012 20 70 DIIDMO CCN(C(=O)[C@H](C)[N@@H+](CC)Cc1cccs1)c1ccccc1 ZINC000216681355 336396332 /nfs/dbraw/zinc/39/63/32/336396332.db2.gz FQFNYQRKOVEQJS-HNNXBMFYSA-N 1 1 316.470 4.012 20 70 DIIDMO C[C@H](c1ncc(C(C)(C)C)o1)[N@H+](C)Cc1cccc(N(C)C)c1 ZINC000159853927 526185579 /nfs/dbraw/zinc/18/55/79/526185579.db2.gz WPEFJXLRRSMELD-CQSZACIVSA-N 1 1 315.461 4.231 20 70 DIIDMO C[C@H](c1ncc(C(C)(C)C)o1)[N@@H+](C)Cc1cccc(N(C)C)c1 ZINC000159853927 526185582 /nfs/dbraw/zinc/18/55/82/526185582.db2.gz WPEFJXLRRSMELD-CQSZACIVSA-N 1 1 315.461 4.231 20 70 DIIDMO Cc1ccccc1[C@H](C)[NH2+]Cc1nnc(-c2ccccc2)s1 ZINC000159798704 332705725 /nfs/dbraw/zinc/70/57/25/332705725.db2.gz FIOAHNYXYBFBTO-AWEZNQCLSA-N 1 1 309.438 4.364 20 70 DIIDMO Cc1[nH+]c2c(n1CC(=O)c1ccc(Cl)c(Cl)c1)CCCC2 ZINC000216679343 336283854 /nfs/dbraw/zinc/28/38/54/336283854.db2.gz QHXCVBDXKKBJTJ-UHFFFAOYSA-N 1 1 323.223 4.260 20 70 DIIDMO C[C@H](N[C@@H]1CC[N@H+]2CCCC[C@@H]12)c1cc(Cl)ccc1Cl ZINC000217656773 337326589 /nfs/dbraw/zinc/32/65/89/337326589.db2.gz MLQQRIKXKUPAFX-XZJROXQQSA-N 1 1 313.272 4.271 20 70 DIIDMO CC[C@H]([NH2+]Cc1ccc(OC(C)C)nc1)c1cc(F)ccc1F ZINC000160051342 522649614 /nfs/dbraw/zinc/64/96/14/522649614.db2.gz SLYHQYGPEALGKI-KRWDZBQOSA-N 1 1 320.383 4.388 20 70 DIIDMO CC(=O)c1ccccc1OCC[N@H+](C)[C@H](C)c1ccc(F)cc1 ZINC000216903652 332142652 /nfs/dbraw/zinc/14/26/52/332142652.db2.gz JNMZCELHKYXRKF-CQSZACIVSA-N 1 1 315.388 4.100 20 70 DIIDMO CC(C)C[C@@H](C)Oc1cc(C[NH2+][C@@H](C)c2ccco2)ccn1 ZINC000160822823 333669716 /nfs/dbraw/zinc/66/97/16/333669716.db2.gz VXRYGGYRJGFJKG-CABCVRRESA-N 1 1 302.418 4.339 20 70 DIIDMO Cc1cc(C)n(-c2ccc(C[N@H+](C)Cc3ccccc3F)cc2)n1 ZINC000216653265 336263768 /nfs/dbraw/zinc/26/37/68/336263768.db2.gz SEFMFRIPIDEVSS-UHFFFAOYSA-N 1 1 323.415 4.260 20 70 DIIDMO Cc1cc(C)n(-c2ccc(C[N@H+](C)Cc3cccc(F)c3)cc2)n1 ZINC000216653201 336263840 /nfs/dbraw/zinc/26/38/40/336263840.db2.gz QVPDBJGCCUGYJP-UHFFFAOYSA-N 1 1 323.415 4.260 20 70 DIIDMO COc1ccc(F)cc1[C@@H](C)[NH2+]Cc1cc(F)cc(Cl)c1 ZINC000160870887 338568582 /nfs/dbraw/zinc/56/85/82/338568582.db2.gz GDOFKKLGYUFRTD-SNVBAGLBSA-N 1 1 311.759 4.478 20 70 DIIDMO Cc1cccc([C@@H]2CCC[N@@H+]2Cc2nc3ccc(F)cc3o2)n1 ZINC000160368165 524853514 /nfs/dbraw/zinc/85/35/14/524853514.db2.gz DJRPXHSPPDPSIJ-INIZCTEOSA-N 1 1 311.360 4.007 20 70 DIIDMO Cc1cccc([C@@H]2CCC[N@H+]2Cc2nc3ccc(F)cc3o2)n1 ZINC000160368165 524853529 /nfs/dbraw/zinc/85/35/29/524853529.db2.gz DJRPXHSPPDPSIJ-INIZCTEOSA-N 1 1 311.360 4.007 20 70 DIIDMO C[C@H](NC1CC[NH+](C)CC1)c1ccccc1OCc1ccccc1 ZINC000161447014 525292477 /nfs/dbraw/zinc/29/24/77/525292477.db2.gz WGRAOSSZNPDTLU-KRWDZBQOSA-N 1 1 324.468 4.010 20 70 DIIDMO CCc1nnc(C[NH2+][C@H](CC(C)(C)C)c2ccc(Cl)cc2)[nH]1 ZINC000160458239 522355146 /nfs/dbraw/zinc/35/51/46/522355146.db2.gz XUSLFDGOXJBWPE-CQSZACIVSA-N 1 1 320.868 4.288 20 70 DIIDMO C[C@H]1C[C@H]([NH2+]Cc2cn3ccccc3n2)c2ccsc2S1 ZINC000159414241 524926815 /nfs/dbraw/zinc/92/68/15/524926815.db2.gz FICRESRZPDJJGZ-FZMZJTMJSA-N 1 1 315.467 4.111 20 70 DIIDMO Cc1cccc2nc(C[NH2+][C@H](C)c3ccc(Cl)s3)cn21 ZINC000160300961 524986569 /nfs/dbraw/zinc/98/65/69/524986569.db2.gz YLMBBPKTKQDVKH-LLVKDONJSA-N 1 1 305.834 4.208 20 70 DIIDMO Cn1cccc1[C@@H]1CCC[N@@H+]1Cc1cccc(Br)c1 ZINC000216722463 333205924 /nfs/dbraw/zinc/20/59/24/333205924.db2.gz QCHLVVJRVSYTEN-INIZCTEOSA-N 1 1 319.246 4.125 20 70 DIIDMO Cn1cccc1[C@@H]1CCC[N@H+]1Cc1cccc(Br)c1 ZINC000216722463 333205925 /nfs/dbraw/zinc/20/59/25/333205925.db2.gz QCHLVVJRVSYTEN-INIZCTEOSA-N 1 1 319.246 4.125 20 70 DIIDMO CN1CCC([NH2+][C@H](c2cccs2)c2ccc(Cl)cc2)CC1 ZINC000160440580 333343103 /nfs/dbraw/zinc/34/31/03/333343103.db2.gz YIVOWKVXADDBTI-KRWDZBQOSA-N 1 1 320.889 4.175 20 70 DIIDMO Cc1nnc([C@@H]2Cc3ccccc3C[N@@H+]2CCC2CCCC2)o1 ZINC000159436446 526401542 /nfs/dbraw/zinc/40/15/42/526401542.db2.gz HJDMATZPZALSLG-SFHVURJKSA-N 1 1 311.429 4.058 20 70 DIIDMO Cc1nnc([C@@H]2Cc3ccccc3C[N@H+]2CCC2CCCC2)o1 ZINC000159436446 526401548 /nfs/dbraw/zinc/40/15/48/526401548.db2.gz HJDMATZPZALSLG-SFHVURJKSA-N 1 1 311.429 4.058 20 70 DIIDMO CC[N@@H+](CCc1nccs1)Cc1csc2ccccc12 ZINC000159385135 332082447 /nfs/dbraw/zinc/08/24/47/332082447.db2.gz RUHQVSXUNACYMH-UHFFFAOYSA-N 1 1 302.468 4.422 20 70 DIIDMO CCc1ccc([C@@H](C)[NH2+]Cc2c(C)nn(-c3ccccc3)c2C)o1 ZINC000159874118 332719617 /nfs/dbraw/zinc/71/96/17/332719617.db2.gz ZNEMPSQEUBGXGH-OAHLLOKOSA-N 1 1 323.440 4.495 20 70 DIIDMO CC(C)C[C@@H](C)Oc1cc(C[NH2+][C@H](C)c2ccco2)ccn1 ZINC000160823113 333669699 /nfs/dbraw/zinc/66/96/99/333669699.db2.gz VXRYGGYRJGFJKG-HUUCEWRRSA-N 1 1 302.418 4.339 20 70 DIIDMO CCc1nnc(C[NH2+][C@@H](CC(C)(C)C)c2ccc(Cl)cc2)[nH]1 ZINC000160458102 522348212 /nfs/dbraw/zinc/34/82/12/522348212.db2.gz XUSLFDGOXJBWPE-AWEZNQCLSA-N 1 1 320.868 4.288 20 70 DIIDMO C[C@@H](c1ncc(C(C)(C)C)o1)[N@H+](C)Cc1cccc(N(C)C)c1 ZINC000159853825 526180869 /nfs/dbraw/zinc/18/08/69/526180869.db2.gz WPEFJXLRRSMELD-AWEZNQCLSA-N 1 1 315.461 4.231 20 70 DIIDMO C[C@@H](c1ncc(C(C)(C)C)o1)[N@@H+](C)Cc1cccc(N(C)C)c1 ZINC000159853825 526180876 /nfs/dbraw/zinc/18/08/76/526180876.db2.gz WPEFJXLRRSMELD-AWEZNQCLSA-N 1 1 315.461 4.231 20 70 DIIDMO CCCC(=O)Nc1cccc(C[NH2+][C@H](C)c2ccc(C)o2)c1 ZINC000159937118 332732370 /nfs/dbraw/zinc/73/23/70/332732370.db2.gz HKTNNGUQYMYUHI-CQSZACIVSA-N 1 1 300.402 4.177 20 70 DIIDMO CCCO[C@H]1CCC[N@@H+](CCSc2ccccc2F)CC1 ZINC000217005647 333352121 /nfs/dbraw/zinc/35/21/21/333352121.db2.gz KCJVKGUHFKRFSA-HNNXBMFYSA-N 1 1 311.466 4.199 20 70 DIIDMO C[C@H](N[C@H]1CC[N@H+]2CCCC[C@@H]12)c1cc(Cl)ccc1Cl ZINC000217656936 337326727 /nfs/dbraw/zinc/32/67/27/337326727.db2.gz MLQQRIKXKUPAFX-UVBJJODRSA-N 1 1 313.272 4.271 20 70 DIIDMO Cc1ccc(C[NH2+][C@H](C)c2nc(-c3ccccc3)cs2)cn1 ZINC000161319070 337579379 /nfs/dbraw/zinc/57/93/79/337579379.db2.gz JBSVHFAMEUKZRY-CQSZACIVSA-N 1 1 309.438 4.364 20 70 DIIDMO COc1ccc(F)cc1[C@H](C)[NH2+]Cc1cc(F)cc(Cl)c1 ZINC000160870748 338568645 /nfs/dbraw/zinc/56/86/45/338568645.db2.gz GDOFKKLGYUFRTD-JTQLQIEISA-N 1 1 311.759 4.478 20 70 DIIDMO CCc1nnc(C[NH2+][C@H](C)c2ccc(Oc3ccccc3)cc2)[nH]1 ZINC000160403170 522350624 /nfs/dbraw/zinc/35/06/24/522350624.db2.gz IPNQKKUGFIWAMC-CQSZACIVSA-N 1 1 322.412 4.010 20 70 DIIDMO COc1ccc([C@H](C)[NH2+]Cc2cc(Cl)ccc2F)c(OC)c1 ZINC000159983785 332743059 /nfs/dbraw/zinc/74/30/59/332743059.db2.gz OOUKJRUEPBTROU-NSHDSACASA-N 1 1 323.795 4.347 20 70 DIIDMO Cc1nn(C)c(Cl)c1C[NH2+]C(C)(C)c1ccc(Cl)cc1 ZINC000159600954 527667440 /nfs/dbraw/zinc/66/74/40/527667440.db2.gz ATMJGCCZONGWCE-UHFFFAOYSA-N 1 1 312.244 4.060 20 70 DIIDMO Clc1ccc2c(N[C@@H]3CCO[C@H](C4CC4)C3)cc[nH+]c2c1 ZINC000160309418 334872049 /nfs/dbraw/zinc/87/20/49/334872049.db2.gz ZOPNZGGRQLQQKR-DYVFJYSZSA-N 1 1 302.805 4.258 20 70 DIIDMO Cc1ccc(C[NH2+][C@@H](C)c2nc(-c3ccccc3)cs2)cn1 ZINC000161318934 337579461 /nfs/dbraw/zinc/57/94/61/337579461.db2.gz JBSVHFAMEUKZRY-AWEZNQCLSA-N 1 1 309.438 4.364 20 70 DIIDMO CC[N@H+](CCc1nccs1)Cc1csc(C2CCCC2)n1 ZINC000159384496 521182491 /nfs/dbraw/zinc/18/24/91/521182491.db2.gz BQKFWHPCQMXARV-UHFFFAOYSA-N 1 1 321.515 4.322 20 70 DIIDMO CC[N@@H+](CCc1nccs1)Cc1csc(C2CCCC2)n1 ZINC000159384496 521182508 /nfs/dbraw/zinc/18/25/08/521182508.db2.gz BQKFWHPCQMXARV-UHFFFAOYSA-N 1 1 321.515 4.322 20 70 DIIDMO COCCCC[N@@H+](Cc1sc(C)nc1C)Cc1ccccc1 ZINC000159624965 523145232 /nfs/dbraw/zinc/14/52/32/523145232.db2.gz TWPJZFMZJIXLCS-UHFFFAOYSA-N 1 1 318.486 4.189 20 70 DIIDMO C[C@@H](NC1CC[NH+](C)CC1)c1ccccc1OCc1ccccc1 ZINC000161447113 525400921 /nfs/dbraw/zinc/40/09/21/525400921.db2.gz WGRAOSSZNPDTLU-QGZVFWFLSA-N 1 1 324.468 4.010 20 70 DIIDMO Cc1nnc([C@H]2Cc3ccccc3C[N@@H+]2CCC2CCCC2)o1 ZINC000159436571 526408149 /nfs/dbraw/zinc/40/81/49/526408149.db2.gz HJDMATZPZALSLG-GOSISDBHSA-N 1 1 311.429 4.058 20 70 DIIDMO Cc1nnc([C@H]2Cc3ccccc3C[N@H+]2CCC2CCCC2)o1 ZINC000159436571 526408150 /nfs/dbraw/zinc/40/81/50/526408150.db2.gz HJDMATZPZALSLG-GOSISDBHSA-N 1 1 311.429 4.058 20 70 DIIDMO c1ccc(-c2nnc(C[NH2+][C@H]3CCCc4ccccc43)s2)cc1 ZINC000160735023 526455496 /nfs/dbraw/zinc/45/54/96/526455496.db2.gz AITYTZMTBWMEFV-KRWDZBQOSA-N 1 1 321.449 4.372 20 70 DIIDMO Cc1nc(C(C)C)sc1[C@@H](C)[NH2+]Cc1cn2ccccc2n1 ZINC000159407847 526676866 /nfs/dbraw/zinc/67/68/66/526676866.db2.gz NNGNMFIEVLHZCG-GFCCVEGCSA-N 1 1 314.458 4.073 20 70 DIIDMO Clc1ccc2c(N[C@H]3CCO[C@H](C4CC4)C3)cc[nH+]c2c1 ZINC000160309543 334872056 /nfs/dbraw/zinc/87/20/56/334872056.db2.gz ZOPNZGGRQLQQKR-GUYCJALGSA-N 1 1 302.805 4.258 20 70 DIIDMO Cc1ccccc1[C@@H](C)[NH2+]Cc1nnc(-c2ccccc2)s1 ZINC000159798573 332705701 /nfs/dbraw/zinc/70/57/01/332705701.db2.gz FIOAHNYXYBFBTO-CQSZACIVSA-N 1 1 309.438 4.364 20 70 DIIDMO CC(C)C[C@H](C)Oc1cc(C[NH2+][C@@H](C)c2ccco2)ccn1 ZINC000160822973 333669485 /nfs/dbraw/zinc/66/94/85/333669485.db2.gz VXRYGGYRJGFJKG-GJZGRUSLSA-N 1 1 302.418 4.339 20 70 DIIDMO CCN(C(=O)[C@@H](C)[N@H+](CC)Cc1cccs1)c1ccccc1 ZINC000216681367 336396905 /nfs/dbraw/zinc/39/69/05/336396905.db2.gz FQFNYQRKOVEQJS-OAHLLOKOSA-N 1 1 316.470 4.012 20 70 DIIDMO CCN(C(=O)[C@@H](C)[N@@H+](CC)Cc1cccs1)c1ccccc1 ZINC000216681367 336396906 /nfs/dbraw/zinc/39/69/06/336396906.db2.gz FQFNYQRKOVEQJS-OAHLLOKOSA-N 1 1 316.470 4.012 20 70 DIIDMO Clc1ccc(SCC[N@@H+](Cc2cccnc2)C2CC2)cc1 ZINC000216711416 337226631 /nfs/dbraw/zinc/22/66/31/337226631.db2.gz XKKNNSQDCGMHLR-UHFFFAOYSA-N 1 1 318.873 4.492 20 70 DIIDMO c1ccc(-c2nnc(C[NH2+][C@@H]3CCCc4ccccc43)s2)cc1 ZINC000160734901 526455201 /nfs/dbraw/zinc/45/52/01/526455201.db2.gz AITYTZMTBWMEFV-QGZVFWFLSA-N 1 1 321.449 4.372 20 70 DIIDMO