smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ncc2c1CCC[C@H]2[NH2+]Cc1ccc(C[NH+]2CCOCC2)cc1 ZINC000160634648 463357953 /nfs/dbraw/zinc/35/79/53/463357953.db2.gz PBYYRIXLEUMZSN-LJQANCHMSA-N 2 1 340.471 2.420 10 70 EEIEMP CCN1CCN(c2ccc(C[NH2+][C@@H](C)C3CC[NH+](C)CC3)cn2)CC1 ZINC000159539408 539517274 /nfs/dbraw/zinc/51/72/74/539517274.db2.gz CRHBSQKIYXEXOZ-KRWDZBQOSA-N 2 1 345.535 2.043 10 70 EEIEMP C[C@H]1CC[C@H](C(N)=O)C[N@H+]1Cc1ccc(OCC[NH+]2CCCC2)cc1 ZINC000159697479 539517547 /nfs/dbraw/zinc/51/75/47/539517547.db2.gz VZIVSSBVPAEBDJ-WMZOPIPTSA-N 2 1 345.487 2.247 10 70 EEIEMP CC(C)[N@@H+]1C[C@H](NC(=O)c2ccccc2OCC[NH+](C)C)[C@@H](C)C1 ZINC000161384291 463428112 /nfs/dbraw/zinc/42/81/12/463428112.db2.gz DRMGXMGSMOSLCU-RDJZCZTQSA-N 2 1 333.476 2.086 10 70 EEIEMP CC[NH+]1CCN(c2ccc(CN[C@H]3CC[N@@H+](CC)C[C@@H]3C)cn2)CC1 ZINC000159485908 311341870 /nfs/dbraw/zinc/34/18/70/311341870.db2.gz BOIXCAJUIQZTHA-HKUYNNGSSA-N 2 1 345.535 2.043 10 70 EEIEMP CCC[C@H](C(=O)N[C@@H]1CC[N@@H+](Cc2ccccn2)C[C@@H]1C)[NH+](C)C ZINC000160372878 463331462 /nfs/dbraw/zinc/33/14/62/463331462.db2.gz TXJUCFVOKNXBNW-CGTJXYLNSA-N 2 1 332.492 2.139 10 70 EEIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2ccccc2OCC[NH+](C)C)C1 ZINC000161384163 463428157 /nfs/dbraw/zinc/42/81/57/463428157.db2.gz DRMGXMGSMOSLCU-WBVHZDCISA-N 2 1 333.476 2.086 10 70 EEIEMP C[C@H](C(=O)N(C)C1C[C@H]2CC[C@@H](C1)[NH2+]2)[N@H+]1CCc2ccccc2C1 ZINC000161413087 463428750 /nfs/dbraw/zinc/42/87/50/463428750.db2.gz QBKAWGNILDEGLH-QXGIVVGOSA-N 2 1 327.472 2.175 10 70 EEIEMP C[C@@H]1CC[C@H](C(N)=O)C[N@H+]1Cc1ccc(OCC[NH+]2CCCC2)cc1 ZINC000159697343 539518071 /nfs/dbraw/zinc/51/80/71/539518071.db2.gz VZIVSSBVPAEBDJ-AEFFLSMTSA-N 2 1 345.487 2.247 10 70 EEIEMP C[N@H+]1CCC[C@H]1CNC(=O)N1CCC(CCC[NH+]2CCCC2)CC1 ZINC000159715803 311344979 /nfs/dbraw/zinc/34/49/79/311344979.db2.gz FJSYGJRPVFFDTA-SFHVURJKSA-N 2 1 336.524 2.378 10 70 EEIEMP C[C@@H]([NH2+]Cc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](C)CC1 ZINC000160635262 539523302 /nfs/dbraw/zinc/52/33/02/539523302.db2.gz BILMJGBIPVALHL-QGZVFWFLSA-N 3 1 331.504 2.339 10 70 EEIEMP Cn1ncc2c1CCC[C@@H]2[NH2+]Cc1ccc(C[NH+]2CCOCC2)cc1 ZINC000160634775 463357238 /nfs/dbraw/zinc/35/72/38/463357238.db2.gz PBYYRIXLEUMZSN-IBGZPJMESA-N 2 1 340.471 2.420 10 70 EEIEMP C[C@H]1C[C@H](NC(=O)N2CC[NH+](C3CC3)CC2)C[N@@H+]1Cc1ccccc1 ZINC000160035979 311349150 /nfs/dbraw/zinc/34/91/50/311349150.db2.gz ZFNHUBFZDBAHML-WMZOPIPTSA-N 2 1 342.487 2.139 10 70 EEIEMP C[C@H]1C[C@H](NC(=O)N2CC[NH+](C3CC3)CC2)C[N@H+]1Cc1ccccc1 ZINC000160035979 311349152 /nfs/dbraw/zinc/34/91/52/311349152.db2.gz ZFNHUBFZDBAHML-WMZOPIPTSA-N 2 1 342.487 2.139 10 70 EEIEMP C[C@@H](C(=O)N(C)C1C[C@H]2CC[C@@H](C1)[NH2+]2)[N@H+]1CCc2ccccc2C1 ZINC000161412961 463429073 /nfs/dbraw/zinc/42/90/73/463429073.db2.gz QBKAWGNILDEGLH-DYJHLDHHSA-N 2 1 327.472 2.175 10 70 EEIEMP C[C@@H]1C[C@H](NC(=O)N2CC[NH+](C3CC3)CC2)C[N@@H+]1Cc1ccccc1 ZINC000160035853 311349263 /nfs/dbraw/zinc/34/92/63/311349263.db2.gz ZFNHUBFZDBAHML-AEFFLSMTSA-N 2 1 342.487 2.139 10 70 EEIEMP C[C@@H]1C[C@H](NC(=O)N2CC[NH+](C3CC3)CC2)C[N@H+]1Cc1ccccc1 ZINC000160035853 311349266 /nfs/dbraw/zinc/34/92/66/311349266.db2.gz ZFNHUBFZDBAHML-AEFFLSMTSA-N 2 1 342.487 2.139 10 70 EEIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@H]1CC[N@H+](CC(C)C)C1 ZINC000160250431 311351924 /nfs/dbraw/zinc/35/19/24/311351924.db2.gz MATWZZYNNKNGBL-QZTJIDSGSA-N 2 1 338.540 2.384 10 70 EEIEMP CC(C)C[NH+]1CC[C@H](CNC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)C1 ZINC000160250431 311351925 /nfs/dbraw/zinc/35/19/25/311351925.db2.gz MATWZZYNNKNGBL-QZTJIDSGSA-N 2 1 338.540 2.384 10 70 EEIEMP CC(C)C[NH+]1CC[C@H](CNC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)C1 ZINC000160250431 311351926 /nfs/dbraw/zinc/35/19/26/311351926.db2.gz MATWZZYNNKNGBL-QZTJIDSGSA-N 2 1 338.540 2.384 10 70 EEIEMP CC(C)OCC[NH+]1CCN(CC[N@@H+](C)Cc2ccc(F)cc2)CC1 ZINC000159937818 463311929 /nfs/dbraw/zinc/31/19/29/463311929.db2.gz GOGKPCGIHNTCBU-UHFFFAOYSA-N 2 1 337.483 2.300 10 70 EEIEMP NC(=O)N1CCC([NH2+]C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)CC1 ZINC000161055691 205141204 /nfs/dbraw/zinc/14/12/04/205141204.db2.gz QAIUELWEZUCARP-YQQQUEKLSA-N 2 1 342.487 2.315 10 70 EEIEMP Cc1nn(C)c(C)c1C[NH+]1CCN(CCC[NH+]2CCCCC2)CC1 ZINC000160958908 463386034 /nfs/dbraw/zinc/38/60/34/463386034.db2.gz GPYMOWDBHTZEGU-UHFFFAOYSA-N 2 1 333.524 2.031 10 70 EEIEMP O=C(N[C@@H]1CC[N@@H+](CC2CC2)C1)N1CCCC[C@H]([NH+]2CCCC2)C1 ZINC000160675338 463361633 /nfs/dbraw/zinc/36/16/33/463361633.db2.gz CPBAURLXXLYRBB-MSOLQXFVSA-N 2 1 334.508 2.131 10 70 EEIEMP CC[NH+]1CCN(c2ccc(CN[C@@H]3CC[N@@H+](CC)C[C@@H]3C)cn2)CC1 ZINC000159485764 311342108 /nfs/dbraw/zinc/34/21/08/311342108.db2.gz BOIXCAJUIQZTHA-PKOBYXMFSA-N 2 1 345.535 2.043 10 70 EEIEMP O=C(N[C@H]1CC[N@@H+](CC2CC2)C1)N1CCCC[C@H]([NH+]2CCCC2)C1 ZINC000160675547 463361683 /nfs/dbraw/zinc/36/16/83/463361683.db2.gz CPBAURLXXLYRBB-ROUUACIJSA-N 2 1 334.508 2.131 10 70 EEIEMP O=C(N[C@@H]1CC[N@@H+](CC2CC2)C1)N1CCCC[C@@H]([NH+]2CCCC2)C1 ZINC000160675217 463361080 /nfs/dbraw/zinc/36/10/80/463361080.db2.gz CPBAURLXXLYRBB-QZTJIDSGSA-N 2 1 334.508 2.131 10 70 EEIEMP Cc1cnn([C@H]2CC[N@@H+](Cc3ccccc3)C2)c1NC(=O)CN(C)C ZINC000159752624 463303125 /nfs/dbraw/zinc/30/31/25/463303125.db2.gz CKULYZQKTKKVAC-KRWDZBQOSA-N 2 1 341.459 2.139 10 70 EEIEMP Cc1cnn([C@H]2CC[N@H+](Cc3ccccc3)C2)c1NC(=O)C[NH+](C)C ZINC000159752624 463303131 /nfs/dbraw/zinc/30/31/31/463303131.db2.gz CKULYZQKTKKVAC-KRWDZBQOSA-N 2 1 341.459 2.139 10 70 EEIEMP CCOCCC[N@H+]1CC[C@H]([NH2+]C[C@@H](CO)c2ccccc2)[C@H](C)C1 ZINC000161468065 463432122 /nfs/dbraw/zinc/43/21/22/463432122.db2.gz JEILURRRXJVMAL-HOJAQTOUSA-N 2 1 334.504 2.489 10 70 EEIEMP Cc1cccc([C@H]2CCC[N@H+]2CC(=O)NC2CC[NH+](C3CC3)CC2)n1 ZINC000159738835 311345008 /nfs/dbraw/zinc/34/50/08/311345008.db2.gz YMEPOPQJUBIDHS-LJQANCHMSA-N 2 1 342.487 2.270 10 70 EEIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@@H]1CC[N@H+](CC(C)C)C1 ZINC000160250578 311351629 /nfs/dbraw/zinc/35/16/29/311351629.db2.gz MATWZZYNNKNGBL-ZWKOTPCHSA-N 2 1 338.540 2.384 10 70 EEIEMP CC(C)C[NH+]1CC[C@@H](CNC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)C1 ZINC000160250578 311351632 /nfs/dbraw/zinc/35/16/32/311351632.db2.gz MATWZZYNNKNGBL-ZWKOTPCHSA-N 2 1 338.540 2.384 10 70 EEIEMP CC(C)C[NH+]1CC[C@@H](CNC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)C1 ZINC000160250578 311351633 /nfs/dbraw/zinc/35/16/33/311351633.db2.gz MATWZZYNNKNGBL-ZWKOTPCHSA-N 2 1 338.540 2.384 10 70 EEIEMP CCN1CCN(c2ccc(C[NH2+][C@H](C)C3CC[NH+](C)CC3)cn2)CC1 ZINC000159539548 539517145 /nfs/dbraw/zinc/51/71/45/539517145.db2.gz CRHBSQKIYXEXOZ-QGZVFWFLSA-N 2 1 345.535 2.043 10 70 EEIEMP CC(=O)NC1CCC([NH2+]C2CCN(c3cccc(C)[nH+]3)CC2)CC1 ZINC000161028809 463392802 /nfs/dbraw/zinc/39/28/02/463392802.db2.gz GUCUMKHHAVLJCC-UHFFFAOYSA-N 2 1 330.476 2.396 10 70 EEIEMP CCC[C@H](C(=O)N1CCC[N@H+](Cc2ccc(OC)cc2)CC1)[NH+](C)C ZINC000161419426 463430162 /nfs/dbraw/zinc/43/01/62/463430162.db2.gz WIAZOEUBJSQNNB-LJQANCHMSA-N 2 1 347.503 2.460 10 70 EEIEMP CCC[C@H](C(=O)N1CCC[N@@H+](Cc2ccc(OC)cc2)CC1)[NH+](C)C ZINC000161419426 463430167 /nfs/dbraw/zinc/43/01/67/463430167.db2.gz WIAZOEUBJSQNNB-LJQANCHMSA-N 2 1 347.503 2.460 10 70 EEIEMP C[NH+](CCCO)C1CCN(CC[N@H+](C)Cc2ccc(F)cc2)CC1 ZINC000159706811 463300452 /nfs/dbraw/zinc/30/04/52/463300452.db2.gz QDKAHLZWRGMTNK-UHFFFAOYSA-N 2 1 337.483 2.036 10 70 EEIEMP C[NH+](CCN1CCC([N@H+](C)CCCO)CC1)Cc1ccc(F)cc1 ZINC000159706811 463300454 /nfs/dbraw/zinc/30/04/54/463300454.db2.gz QDKAHLZWRGMTNK-UHFFFAOYSA-N 2 1 337.483 2.036 10 70 EEIEMP C[NH+](CCN1CCC([N@@H+](C)CCCO)CC1)Cc1ccc(F)cc1 ZINC000159706811 463300457 /nfs/dbraw/zinc/30/04/57/463300457.db2.gz QDKAHLZWRGMTNK-UHFFFAOYSA-N 2 1 337.483 2.036 10 70 EEIEMP CC[N@H+]1CCCN(C(=O)NCc2ccc(F)c(C[NH+](C)C)c2)CC1 ZINC000159867329 529027190 /nfs/dbraw/zinc/02/71/90/529027190.db2.gz LISODCUIBYVVNQ-UHFFFAOYSA-N 2 1 336.455 2.125 10 70 EEIEMP CCC[C@@H](C(=O)N1CCC[N@H+](Cc2ccc(OC)cc2)CC1)[NH+](C)C ZINC000161419302 463430233 /nfs/dbraw/zinc/43/02/33/463430233.db2.gz WIAZOEUBJSQNNB-IBGZPJMESA-N 2 1 347.503 2.460 10 70 EEIEMP CCC[C@@H](C(=O)N1CCC[N@@H+](Cc2ccc(OC)cc2)CC1)[NH+](C)C ZINC000161419302 463430238 /nfs/dbraw/zinc/43/02/38/463430238.db2.gz WIAZOEUBJSQNNB-IBGZPJMESA-N 2 1 347.503 2.460 10 70 EEIEMP C[C@@H]1C[C@@H](NC(=O)N2CC[NH+](C3CC3)CC2)C[N@@H+]1Cc1ccccc1 ZINC000160036114 311349376 /nfs/dbraw/zinc/34/93/76/311349376.db2.gz ZFNHUBFZDBAHML-SJLPKXTDSA-N 2 1 342.487 2.139 10 70 EEIEMP C[C@@H]1C[C@@H](NC(=O)N2CC[NH+](C3CC3)CC2)C[N@H+]1Cc1ccccc1 ZINC000160036114 311349377 /nfs/dbraw/zinc/34/93/77/311349377.db2.gz ZFNHUBFZDBAHML-SJLPKXTDSA-N 2 1 342.487 2.139 10 70 EEIEMP CCOCCC[N@H+]1CC[C@@H]([NH2+]C[C@@H](CO)c2ccccc2)[C@H](C)C1 ZINC000161468164 463431972 /nfs/dbraw/zinc/43/19/72/463431972.db2.gz JEILURRRXJVMAL-YZGWKJHDSA-N 2 1 334.504 2.489 10 70 EEIEMP CC(=O)NC1CCC([NH2+]C2CCN(c3ccc(C)c[nH+]3)CC2)CC1 ZINC000161030164 463392939 /nfs/dbraw/zinc/39/29/39/463392939.db2.gz LJAHKAFWMNWLKC-UHFFFAOYSA-N 2 1 330.476 2.396 10 70 EEIEMP C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1ccc(OCC[NH+]2CCCC2)cc1 ZINC000159697622 539517510 /nfs/dbraw/zinc/51/75/10/539517510.db2.gz VZIVSSBVPAEBDJ-SJLPKXTDSA-N 2 1 345.487 2.247 10 70 EEIEMP O=C(N[C@H]1CC[N@@H+](CC2CC2)C1)N1CCCC[C@@H]([NH+]2CCCC2)C1 ZINC000160675443 463360932 /nfs/dbraw/zinc/36/09/32/463360932.db2.gz CPBAURLXXLYRBB-ZWKOTPCHSA-N 2 1 334.508 2.131 10 70 EEIEMP C[N@H+](CCN1CCC[C@H](C[NH+]2CCOCC2)C1)Cc1ccc(F)cc1 ZINC000159634165 463296041 /nfs/dbraw/zinc/29/60/41/463296041.db2.gz ZDUFCWDIXFVCFZ-IBGZPJMESA-N 2 1 349.494 2.302 10 70 EEIEMP C[N@@H+](CCN1CCC[C@H](C[NH+]2CCOCC2)C1)Cc1ccc(F)cc1 ZINC000159634165 463296048 /nfs/dbraw/zinc/29/60/48/463296048.db2.gz ZDUFCWDIXFVCFZ-IBGZPJMESA-N 2 1 349.494 2.302 10 70 EEIEMP CC[C@H]([NH2+]Cc1ccc(C[NH+]2CCOCC2)cc1)c1cnn(C)c1 ZINC000160570000 463350065 /nfs/dbraw/zinc/35/00/65/463350065.db2.gz IGYHIJYHIFEPFP-IBGZPJMESA-N 2 1 328.460 2.493 10 70 EEIEMP C[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1NC(=O)N(C)CCC[NH+](C)C ZINC000159949048 311348421 /nfs/dbraw/zinc/34/84/21/311348421.db2.gz UQPLWDVLEFDOAK-WMZOPIPTSA-N 2 1 332.492 2.100 10 70 EEIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)N[C@@H](C)C(C)(C)C[NH+](C)C ZINC000160033233 311349128 /nfs/dbraw/zinc/34/91/28/311349128.db2.gz HLIGSOXENFLINM-JKSUJKDBSA-N 2 1 326.529 2.382 10 70 EEIEMP C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1ccc(OCC[NH+]2CCCC2)cc1 ZINC000159697744 539517849 /nfs/dbraw/zinc/51/78/49/539517849.db2.gz VZIVSSBVPAEBDJ-FUHWJXTLSA-N 2 1 345.487 2.247 10 70 EEIEMP O=C1CCCN1CCC[NH2+]C1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000159514738 225231250 /nfs/dbraw/zinc/23/12/50/225231250.db2.gz URDRTZTZUWAWKD-UHFFFAOYSA-N 2 1 347.478 2.435 10 70 EEIEMP CCC[C@H](C(=O)N[C@H]1CC[N@@H+](Cc2ccccn2)C[C@@H]1C)[NH+](C)C ZINC000160373134 463332140 /nfs/dbraw/zinc/33/21/40/463332140.db2.gz TXJUCFVOKNXBNW-RYQLBKOJSA-N 2 1 332.492 2.139 10 70 EEIEMP C[C@H]([NH2+]Cc1ccc(C[NH+]2CCOCC2)cc1)C1CC[NH+](C)CC1 ZINC000160635172 539523225 /nfs/dbraw/zinc/52/32/25/539523225.db2.gz BILMJGBIPVALHL-KRWDZBQOSA-N 3 1 331.504 2.339 10 70 EEIEMP C[C@H]1C[C@@H](NC(=O)N2CC[NH+](C3CC3)CC2)C[N@@H+]1Cc1ccccc1 ZINC000160036228 311349276 /nfs/dbraw/zinc/34/92/76/311349276.db2.gz ZFNHUBFZDBAHML-FUHWJXTLSA-N 2 1 342.487 2.139 10 70 EEIEMP C[C@H]1C[C@@H](NC(=O)N2CC[NH+](C3CC3)CC2)C[N@H+]1Cc1ccccc1 ZINC000160036228 311349278 /nfs/dbraw/zinc/34/92/78/311349278.db2.gz ZFNHUBFZDBAHML-FUHWJXTLSA-N 2 1 342.487 2.139 10 70 EEIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)N[C@H](C)C(C)(C)C[NH+](C)C ZINC000160033377 311349387 /nfs/dbraw/zinc/34/93/87/311349387.db2.gz HLIGSOXENFLINM-HZPDHXFCSA-N 2 1 326.529 2.382 10 70 EEIEMP Cc1cnn([C@@H]2CC[N@@H+](Cc3ccccc3)C2)c1NC(=O)CN(C)C ZINC000159752499 463302744 /nfs/dbraw/zinc/30/27/44/463302744.db2.gz CKULYZQKTKKVAC-QGZVFWFLSA-N 2 1 341.459 2.139 10 70 EEIEMP Cc1cnn([C@@H]2CC[N@H+](Cc3ccccc3)C2)c1NC(=O)C[NH+](C)C ZINC000159752499 463302750 /nfs/dbraw/zinc/30/27/50/463302750.db2.gz CKULYZQKTKKVAC-QGZVFWFLSA-N 2 1 341.459 2.139 10 70 EEIEMP Cc1cccc([C@@H]2CCC[N@H+]2CC(=O)NC2CC[NH+](C3CC3)CC2)n1 ZINC000159738697 311344966 /nfs/dbraw/zinc/34/49/66/311344966.db2.gz YMEPOPQJUBIDHS-IBGZPJMESA-N 2 1 342.487 2.270 10 70 EEIEMP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1NC(=O)N(C)CCC[NH+](C)C ZINC000159948933 311348406 /nfs/dbraw/zinc/34/84/06/311348406.db2.gz UQPLWDVLEFDOAK-AEFFLSMTSA-N 2 1 332.492 2.100 10 70 EEIEMP CC[C@@H]([NH2+]Cc1ccc(C[NH+]2CCOCC2)cc1)c1cnn(C)c1 ZINC000160570122 463350467 /nfs/dbraw/zinc/35/04/67/463350467.db2.gz IGYHIJYHIFEPFP-LJQANCHMSA-N 2 1 328.460 2.493 10 70 EEIEMP CC(=O)NC1CCC([NH2+]Cc2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000161231000 463411460 /nfs/dbraw/zinc/41/14/60/463411460.db2.gz LYJVYBRZOUSLRM-UHFFFAOYSA-N 2 1 345.487 2.056 10 70 EEIEMP