smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1ccc2c(Nc3cccc(-c4nc5ccccc5s4)c3)cc[nH+]c2c1 ZINC000090493887 212152060 /nfs/dbraw/zinc/15/20/60/212152060.db2.gz MUCYAODTPGRAAJ-UHFFFAOYSA-N 1 2 387.895 6.909 10 0 GKAELO Cc1[nH+]cc(NC(=O)CCC2CCCC2)n1-c1nc(-c2ccc(C)cc2)cs1 ZINC000032508776 206257652 /nfs/dbraw/zinc/25/76/52/206257652.db2.gz XGYOPRVNNVGUJS-UHFFFAOYSA-N 1 2 394.544 5.522 10 0 GKAELO Brc1ccc([C@@]2(CC3CCCC3)c3ccccc3-c3[nH+]ccn32)cn1 ZINC000072109198 211069484 /nfs/dbraw/zinc/06/94/84/211069484.db2.gz CCURDBOJGLDCJF-NRFANRHFSA-N 1 2 394.316 5.393 10 0 GKAELO COc1ccc(-c2nc(C[N@@H+]3CCc4c(Cl)cccc4C3)c(C)o2)c(F)c1 ZINC000015068226 207042129 /nfs/dbraw/zinc/04/21/29/207042129.db2.gz HQRSCIHUDAZRDV-UHFFFAOYSA-N 1 2 386.854 5.009 10 0 GKAELO COc1ccc(-c2nc(C[N@H+]3CCc4c(Cl)cccc4C3)c(C)o2)c(F)c1 ZINC000015068226 207042132 /nfs/dbraw/zinc/04/21/32/207042132.db2.gz HQRSCIHUDAZRDV-UHFFFAOYSA-N 1 2 386.854 5.009 10 0 GKAELO O[C@H]1CC[C@H](Nc2[nH+]c3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000100279920 208373602 /nfs/dbraw/zinc/37/36/02/208373602.db2.gz YYLNKLBJCQFNPF-GASCZTMLSA-N 1 2 390.314 5.107 10 0 GKAELO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1NCc1ccc(F)cc1 ZINC000072328528 222228562 /nfs/dbraw/zinc/22/85/62/222228562.db2.gz DNJPOQQHRBKUDB-UHFFFAOYSA-N 1 2 385.870 5.121 10 0 GKAELO Cc1ccc2oc(-c3cccc(/[NH+]=C/C=C/c4ccc([N+](=O)[O-])cc4)c3C)nc2c1 ZINC000001951556 212260065 /nfs/dbraw/zinc/26/00/65/212260065.db2.gz GINLMIVSVDFYTM-PAQZJMIISA-N 1 2 397.434 6.436 10 0 GKAELO Cc1ccsc1-c1nc(C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)c(C)o1 ZINC000011878609 204359200 /nfs/dbraw/zinc/35/92/00/204359200.db2.gz BHOMQCGBICWTGI-KRWDZBQOSA-N 1 2 395.553 5.967 10 0 GKAELO Cc1ccsc1-c1nc(C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)c(C)o1 ZINC000011878609 204359204 /nfs/dbraw/zinc/35/92/04/204359204.db2.gz BHOMQCGBICWTGI-KRWDZBQOSA-N 1 2 395.553 5.967 10 0 GKAELO CC(=O)NCCCCCc1[nH+]c2ccccc2n1Cc1cccc2ccccc21 ZINC000035146620 204982738 /nfs/dbraw/zinc/98/27/38/204982738.db2.gz HXFGTFPHAZORAX-UHFFFAOYSA-N 1 2 385.511 5.087 10 0 GKAELO COc1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccc(F)c(Cl)c2)c1 ZINC000036348357 205012712 /nfs/dbraw/zinc/01/27/12/205012712.db2.gz VAWJLPTWVJILJJ-JOCHJYFZSA-N 1 2 384.882 5.285 10 0 GKAELO COc1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccc(F)c(Cl)c2)c1 ZINC000036348357 205012716 /nfs/dbraw/zinc/01/27/16/205012716.db2.gz VAWJLPTWVJILJJ-JOCHJYFZSA-N 1 2 384.882 5.285 10 0 GKAELO CC(=O)Nc1ccc(C[N@@H+]2CCOc3ccc(C4=CCCCC4)cc3C2)s1 ZINC000055307373 205147859 /nfs/dbraw/zinc/14/78/59/205147859.db2.gz ZZVSEBRQKUBPDS-UHFFFAOYSA-N 1 2 382.529 5.059 10 0 GKAELO CC(=O)Nc1ccc(C[N@H+]2CCOc3ccc(C4=CCCCC4)cc3C2)s1 ZINC000055307373 205147862 /nfs/dbraw/zinc/14/78/62/205147862.db2.gz ZZVSEBRQKUBPDS-UHFFFAOYSA-N 1 2 382.529 5.059 10 0 GKAELO C/C(=C\c1ccccc1)C[N@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1ccccn1 ZINC000019799457 210297531 /nfs/dbraw/zinc/29/75/31/210297531.db2.gz MSHSIFBRWXIYIA-WFBCFIKKSA-N 1 2 379.507 5.614 10 0 GKAELO C/C(=C\c1ccccc1)C[N@@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1ccccn1 ZINC000019799457 210297526 /nfs/dbraw/zinc/29/75/26/210297526.db2.gz MSHSIFBRWXIYIA-WFBCFIKKSA-N 1 2 379.507 5.614 10 0 GKAELO Cc1c[nH]c(CN2CCc3c4ccccc4[nH]c3[C@H]2c2cccc(Cl)c2)[nH+]1 ZINC000012307073 221179517 /nfs/dbraw/zinc/17/95/17/221179517.db2.gz FMLOCSJXGIMEKP-JOCHJYFZSA-N 1 2 376.891 5.001 10 0 GKAELO Cc1ccc(CNc2nc(N3CCc4ccccc4C3)[nH+]c3ccccc32)cc1 ZINC000072260663 136167805 /nfs/dbraw/zinc/16/78/05/136167805.db2.gz JIUACXITMWVMAC-UHFFFAOYSA-N 1 2 380.495 5.113 10 0 GKAELO Brc1ccc([C@]2(CC3CCCC3)c3ccccc3-c3[nH+]ccn32)cc1 ZINC000072112286 222206837 /nfs/dbraw/zinc/20/68/37/222206837.db2.gz OOWKLQUZUCQUED-JOCHJYFZSA-N 1 2 393.328 5.998 10 0 GKAELO COc1cc2[nH+]cc3c(-c4ccccc4)nn(Cc4ccccc4)c3c2c(OC)c1 ZINC000085346382 523069887 /nfs/dbraw/zinc/06/98/87/523069887.db2.gz RKECBJADZPABIZ-UHFFFAOYSA-N 1 2 395.462 5.317 10 0 GKAELO CCCCCc1[nH+]c2c(Cl)cc(Cl)cn2c1Nc1c(C)cccc1C ZINC000004378439 570722943 /nfs/dbraw/zinc/72/29/43/570722943.db2.gz IATNTJKVDAXDLX-UHFFFAOYSA-N 1 2 376.331 6.734 10 0 GKAELO Clc1ccc([C@H](Cn2cc[nH+]c2)OCCOc2ccccc2)c(Cl)c1 ZINC000033866301 230921308 /nfs/dbraw/zinc/92/13/08/230921308.db2.gz ANPJRQHTWBAIPE-IBGZPJMESA-N 1 2 377.271 5.027 10 0 GKAELO CCc1ccc(C[N@H+](Cc2cnn(C3CCCCC3)c2)Cc2cccnc2)cc1 ZINC000013569133 210069496 /nfs/dbraw/zinc/06/94/96/210069496.db2.gz CSXCTTGUDLMVPZ-UHFFFAOYSA-N 1 2 388.559 5.548 10 0 GKAELO CCc1ccc(C[N@@H+](Cc2cnn(C3CCCCC3)c2)Cc2cccnc2)cc1 ZINC000013569133 210069501 /nfs/dbraw/zinc/06/95/01/210069501.db2.gz CSXCTTGUDLMVPZ-UHFFFAOYSA-N 1 2 388.559 5.548 10 0 GKAELO Cc1c[nH]c(CN2CCc3c4ccccc4[nH]c3[C@H]2c2ccccc2Cl)[nH+]1 ZINC000012301656 204391665 /nfs/dbraw/zinc/39/16/65/204391665.db2.gz JFEPZYZLPMPKNE-JOCHJYFZSA-N 1 2 376.891 5.001 10 0 GKAELO CC[NH+](CC)c1ccc(Nc2nc3ccccc3c(Nc3ccc(C)cc3)n2)cc1 ZINC000072260423 205318892 /nfs/dbraw/zinc/31/88/92/205318892.db2.gz AENWFHVZYZLKBS-UHFFFAOYSA-N 1 2 397.526 6.272 10 0 GKAELO O[C@H]1CC[C@H](Nc2[nH+]c3ccccc3n2Cc2c(Cl)cccc2Cl)CC1 ZINC000100279910 208374096 /nfs/dbraw/zinc/37/40/96/208374096.db2.gz OHJLOVWUCAXBEY-OKILXGFUSA-N 1 2 390.314 5.107 10 0 GKAELO COc1ccc(Nc2nc(Nc3ccc([NH+](C)C)cc3)nc3ccccc32)cc1 ZINC000072261023 222218861 /nfs/dbraw/zinc/21/88/61/222218861.db2.gz KIZMOZKTPXRYGZ-UHFFFAOYSA-N 1 2 385.471 5.192 10 0 GKAELO Nc1c(-c2ccc(Cl)cc2)cc(-n2cc[nH+]c2)cc1-c1ccc(Cl)cc1 ZINC000090487117 209237025 /nfs/dbraw/zinc/23/70/25/209237025.db2.gz LPLPHJQRUAAKBR-UHFFFAOYSA-N 1 2 380.278 6.095 10 0 GKAELO CN1O[C@@H](c2ccc(Cl)cc2)C[C@]1(Cn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000000596854 212142741 /nfs/dbraw/zinc/14/27/41/212142741.db2.gz JQNRGBCRWDMIDS-UXHICEINSA-N 1 2 388.298 5.094 10 0 GKAELO O=C(c1ccc(Cl)cc1Cl)[C@](Cl)(Cn1cc[nH+]c1)c1ccccc1 ZINC000005117393 204112911 /nfs/dbraw/zinc/11/29/11/204112911.db2.gz GKTKUYJTDBCFPL-SFHVURJKSA-N 1 2 379.674 5.207 10 0 GKAELO COc1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccc(F)c(Cl)c2)c1 ZINC000036348358 205012996 /nfs/dbraw/zinc/01/29/96/205012996.db2.gz VAWJLPTWVJILJJ-QFIPXVFZSA-N 1 2 384.882 5.285 10 0 GKAELO COc1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccc(F)c(Cl)c2)c1 ZINC000036348358 205013001 /nfs/dbraw/zinc/01/30/01/205013001.db2.gz VAWJLPTWVJILJJ-QFIPXVFZSA-N 1 2 384.882 5.285 10 0 GKAELO Cc1cc(Cl)ccc1O[C@@H](C(=O)c1ccc(Cl)cc1Cl)n1cc[nH+]c1 ZINC000039139951 205040271 /nfs/dbraw/zinc/04/02/71/205040271.db2.gz ZPAREOBLEGEKHJ-SFHVURJKSA-N 1 2 395.673 5.612 10 0 GKAELO O=C1C[C@H](c2ccc(Cl)cc2)[NH2+][C@@H](c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000255998453 206286069 /nfs/dbraw/zinc/28/60/69/206286069.db2.gz RAERAPYSCWYQAO-PUHATCMVSA-N 1 2 396.317 6.122 10 0 GKAELO Clc1ccc([C@H]([NH2+]Cc2ccc(Br)s2)c2ccco2)s1 ZINC000038018262 207257034 /nfs/dbraw/zinc/25/70/34/207257034.db2.gz CQOJEYFAVXSFGI-CQSZACIVSA-N 1 2 388.739 5.698 10 0 GKAELO COc1ccc([C@@H]2[NH2+]Cc3ccccc3NC2=NC(C)(C)CC(C)(C)C)cc1 ZINC000075567254 222273282 /nfs/dbraw/zinc/27/32/82/222273282.db2.gz VSEXEHKEADYGSZ-NRFANRHFSA-N 1 2 379.548 5.374 10 0 GKAELO Cc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)o1 ZINC000004757653 570404110 /nfs/dbraw/zinc/40/41/10/570404110.db2.gz UKDLTCGVEQYVSF-VQHVLOKHSA-N 1 2 389.499 5.333 10 0 GKAELO Cc1ccc(C[N@H+](Cc2ccc([C@@H]3CCCCO3)o2)Cc2ccncc2)s1 ZINC000055327158 205147272 /nfs/dbraw/zinc/14/72/72/205147272.db2.gz WFCZSDMZYOIIGL-NRFANRHFSA-N 1 2 382.529 5.489 10 0 GKAELO Cc1ccc(C[N@@H+](Cc2ccc([C@@H]3CCCCO3)o2)Cc2ccncc2)s1 ZINC000055327158 205147277 /nfs/dbraw/zinc/14/72/77/205147277.db2.gz WFCZSDMZYOIIGL-NRFANRHFSA-N 1 2 382.529 5.489 10 0 GKAELO O=C(c1ccc(Cl)cc1Cl)[C@@](Cl)(Cn1cc[nH+]c1)c1ccccc1 ZINC000000587554 206308435 /nfs/dbraw/zinc/30/84/35/206308435.db2.gz GKTKUYJTDBCFPL-GOSISDBHSA-N 1 2 379.674 5.207 10 0 GKAELO Clc1ccccc1-c1[nH+]c2ccc3ccccc3n2c1NC1CCCCC1 ZINC000072176158 211081451 /nfs/dbraw/zinc/08/14/51/211081451.db2.gz QBTLDKWTOFPULZ-UHFFFAOYSA-N 1 2 375.903 6.553 10 0 GKAELO O=C(Nc1cccc(CCc2[nH]c3ccccc3[nH+]2)c1)Nc1ccccc1Cl ZINC000021357575 210381097 /nfs/dbraw/zinc/38/10/97/210381097.db2.gz JVVFKGDXUFFSGX-UHFFFAOYSA-N 1 2 390.874 5.646 10 0 GKAELO Brc1ccc([C@@]2(CC3CCCC3)c3ccccc3-c3[nH+]ccn32)cc1 ZINC000072112285 222207042 /nfs/dbraw/zinc/20/70/42/222207042.db2.gz OOWKLQUZUCQUED-QFIPXVFZSA-N 1 2 393.328 5.998 10 0 GKAELO Cc1[nH+]cc(NC(=O)CC2CCCC2)n1-c1nc(-c2ccc(C)cc2)cs1 ZINC000032508787 212109585 /nfs/dbraw/zinc/10/95/85/212109585.db2.gz DWCZUNLARYHNKA-UHFFFAOYSA-N 1 2 380.517 5.131 10 0 GKAELO Fc1ccc([C@H](c2c[nH]cc2-c2ccc(Cl)c(Cl)c2)n2cc[nH+]c2)cc1 ZINC000005974158 204160314 /nfs/dbraw/zinc/16/03/14/204160314.db2.gz MFVIYKYXLRUUAJ-HXUWFJFHSA-N 1 2 386.257 5.962 10 0 GKAELO CCCCc1[nH]c(CN2CCc3c4ccccc4[nH]c3[C@@H]2c2cccc(C)n2)c[nH+]1 ZINC000012195137 204381341 /nfs/dbraw/zinc/38/13/41/204381341.db2.gz KENJRCHSIPZBIR-VWLOTQADSA-N 1 2 399.542 5.085 10 0 GKAELO CCCCc1[nH]cc(CN2CCc3c4ccccc4[nH]c3[C@@H]2c2cccc(C)n2)[nH+]1 ZINC000012195137 204381346 /nfs/dbraw/zinc/38/13/46/204381346.db2.gz KENJRCHSIPZBIR-VWLOTQADSA-N 1 2 399.542 5.085 10 0 GKAELO Nc1c(NCc2ccc(Cl)cc2)nc[nH+]c1Nc1ccc(C(F)(F)F)cc1 ZINC000040784070 210794574 /nfs/dbraw/zinc/79/45/74/210794574.db2.gz HDDXOOSVSKPCHO-UHFFFAOYSA-N 1 2 393.800 5.087 10 0 GKAELO Nc1c(Nc2ccc(C(F)(F)F)cc2)nc[nH+]c1NCc1ccc(Cl)cc1 ZINC000040784070 210794576 /nfs/dbraw/zinc/79/45/76/210794576.db2.gz HDDXOOSVSKPCHO-UHFFFAOYSA-N 1 2 393.800 5.087 10 0 GKAELO Cc1ccc2c(Nc3ncnc(Nc4ccc(Cl)cc4)c3N)cccc2[nH+]1 ZINC000040782231 205072169 /nfs/dbraw/zinc/07/21/69/205072169.db2.gz ZGXLGDSHJXAYNI-UHFFFAOYSA-N 1 2 376.851 5.056 10 0 GKAELO Cc1ccc2c(Nc3ncnc(Nc4ccccc4Cl)c3N)cccc2[nH+]1 ZINC000040781381 205072488 /nfs/dbraw/zinc/07/24/88/205072488.db2.gz JFPFKCYTSCNRJX-UHFFFAOYSA-N 1 2 376.851 5.056 10 0 GKAELO CC(C)(C)OC(=O)N1CC[N@H+](Cc2ccccc2)C[C@@H]1c1cccc(Cl)c1 ZINC000095642606 211282664 /nfs/dbraw/zinc/28/26/64/211282664.db2.gz ICCCNRIYYCKZIG-HXUWFJFHSA-N 1 2 386.923 5.134 10 0 GKAELO CC(C)(C)OC(=O)N1CC[N@@H+](Cc2ccccc2)C[C@@H]1c1cccc(Cl)c1 ZINC000095642606 211282667 /nfs/dbraw/zinc/28/26/67/211282667.db2.gz ICCCNRIYYCKZIG-HXUWFJFHSA-N 1 2 386.923 5.134 10 0 GKAELO Cc1ccc(CNc2nc(NCc3ccccc3Cl)c3ccccc3[nH+]2)cc1 ZINC000072260592 211083680 /nfs/dbraw/zinc/08/36/80/211083680.db2.gz CXULBHCJEAVSPM-UHFFFAOYSA-N 1 2 388.902 5.816 10 0 GKAELO C[C@@H](Nc1cccc(Cl)c1-n1cc[nH+]c1)c1ccc(Br)s1 ZINC000038002438 207251356 /nfs/dbraw/zinc/25/13/56/207251356.db2.gz NKTLZKZPYUSYSO-SNVBAGLBSA-N 1 2 382.714 5.523 10 0 GKAELO COc1cc(-c2cccs2)cc2c1OCC[N@H+](Cc1ccccc1Cl)C2 ZINC000014950460 221319921 /nfs/dbraw/zinc/31/99/21/221319921.db2.gz JHHJQZHVUJJJRD-UHFFFAOYSA-N 1 2 385.916 5.472 10 0 GKAELO COc1cc(-c2cccs2)cc2c1OCC[N@@H+](Cc1ccccc1Cl)C2 ZINC000014950460 221319923 /nfs/dbraw/zinc/31/99/23/221319923.db2.gz JHHJQZHVUJJJRD-UHFFFAOYSA-N 1 2 385.916 5.472 10 0 GKAELO O=C1C[C@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000072171967 209218118 /nfs/dbraw/zinc/21/81/18/209218118.db2.gz RAERAPYSCWYQAO-AKIFATBCSA-N 1 2 396.317 6.122 10 0 GKAELO Cc1ccc(CNc2nc(Nc3ccc([NH+](C)C)cc3)nc3ccccc32)cc1 ZINC000072260613 205319498 /nfs/dbraw/zinc/31/94/98/205319498.db2.gz IYBGSWLTEUTPDM-UHFFFAOYSA-N 1 2 383.499 5.360 10 0 GKAELO COc1ccc([C@H]2[NH2+]Cc3ccccc3NC2=NC(C)(C)CC(C)(C)C)cc1 ZINC000075567246 211127595 /nfs/dbraw/zinc/12/75/95/211127595.db2.gz VSEXEHKEADYGSZ-OAQYLSRUSA-N 1 2 379.548 5.374 10 0 GKAELO Clc1ccc([C@@H]([NH2+]Cc2ccc(Br)s2)c2ccco2)s1 ZINC000038018261 207256956 /nfs/dbraw/zinc/25/69/56/207256956.db2.gz CQOJEYFAVXSFGI-AWEZNQCLSA-N 1 2 388.739 5.698 10 0 GKAELO Cc1ccsc1-c1nc(C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)c(C)o1 ZINC000011878608 221134619 /nfs/dbraw/zinc/13/46/19/221134619.db2.gz BHOMQCGBICWTGI-QGZVFWFLSA-N 1 2 395.553 5.967 10 0 GKAELO Cc1ccsc1-c1nc(C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)c(C)o1 ZINC000011878608 221134622 /nfs/dbraw/zinc/13/46/22/221134622.db2.gz BHOMQCGBICWTGI-QGZVFWFLSA-N 1 2 395.553 5.967 10 0 GKAELO COc1cc(-c2ccc(SC)cc2)cc2c1OCC[N@H+](Cc1ccco1)C2 ZINC000012042182 221144869 /nfs/dbraw/zinc/14/48/69/221144869.db2.gz DYTZJVUQDYTNMT-UHFFFAOYSA-N 1 2 381.497 5.072 10 0 GKAELO COc1cc(-c2ccc(SC)cc2)cc2c1OCC[N@@H+](Cc1ccco1)C2 ZINC000012042182 221144874 /nfs/dbraw/zinc/14/48/74/221144874.db2.gz DYTZJVUQDYTNMT-UHFFFAOYSA-N 1 2 381.497 5.072 10 0 GKAELO Brc1ccc([C@]2(CC3CCCC3)c3ccccc3-c3[nH+]ccn32)cn1 ZINC000072109199 222205795 /nfs/dbraw/zinc/20/57/95/222205795.db2.gz CCURDBOJGLDCJF-OAQYLSRUSA-N 1 2 394.316 5.393 10 0 GKAELO Cc1ccc(C[N@H+](Cc2ccc([C@H]3CCCCO3)o2)Cc2ccncc2)s1 ZINC000055327161 570691280 /nfs/dbraw/zinc/69/12/80/570691280.db2.gz WFCZSDMZYOIIGL-OAQYLSRUSA-N 1 2 382.529 5.489 10 0 GKAELO Cc1ccc(C[N@@H+](Cc2ccc([C@H]3CCCCO3)o2)Cc2ccncc2)s1 ZINC000055327161 570691282 /nfs/dbraw/zinc/69/12/82/570691282.db2.gz WFCZSDMZYOIIGL-OAQYLSRUSA-N 1 2 382.529 5.489 10 0 GKAELO