smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=NNc1nc2c(cccc2C)s1)c1ccc([N+](=O)[O-])cc1 ZINC000103271771 204071058 /nfs/dbraw/zinc/07/10/58/204071058.db2.gz KFTZLJFVLMNTPF-WOJGMQOQSA-N 0 1 326.381 4.349 1 30 EIEFMN CC(C=CC(=O)C1C(=O)[C@H](C)N(C)C1=O)=Cc1ccc2ccccc2c1 ZINC000026007281 202137969 /nfs/dbraw/zinc/13/79/69/202137969.db2.gz IYPZLSUMDYSAFA-BXJDYXBZSA-N 0 1 347.414 4.041 1 30 EIEFMN COc1ccc(C=NNc2cc(C)nc3ccc(C)cc32)c(OC)c1 ZINC000033932495 202271646 /nfs/dbraw/zinc/27/16/46/202271646.db2.gz MFXAJPQMCYOPOU-MTJSOVHGSA-N 0 1 335.407 4.315 1 30 EIEFMN CC(C)(C)n1ccnc1NC(=N)Nc1ccc(Cl)c(Cl)c1 ZINC000072118055 203164204 /nfs/dbraw/zinc/16/42/04/203164204.db2.gz OZSUMLITJGOBMI-UHFFFAOYSA-N 0 1 326.231 4.003 1 30 EIEFMN CCCCCc1ccc(-c2nc(C)c(C(C)=NNC(=N)N)s2)cc1 ZINC000103245274 204068524 /nfs/dbraw/zinc/06/85/24/204068524.db2.gz GCLUFNYOMDOPSK-LPYMAVHISA-N 0 1 343.500 4.058 1 30 EIEFMN CO/N=C1\C[C@@H](c2cccc(F)c2)N[C@@H](c2cccc(F)c2)[C@@H]1C ZINC000073404061 203264799 /nfs/dbraw/zinc/26/47/99/203264799.db2.gz GMVCOPOVRHWYFE-NZIXVOHUSA-N 0 1 330.378 4.379 1 30 EIEFMN O=c1[nH][nH]c(-c2ccccc2)c1C=Nc1ccc(OC(F)(F)F)cc1 ZINC000101600352 204013062 /nfs/dbraw/zinc/01/30/62/204013062.db2.gz GDDHGRVIVDPMRR-UFFVCSGVSA-N 0 1 347.296 4.432 1 30 EIEFMN Fc1ccccc1C=NNc1nc(-c2ccccn2)nc2ccccc21 ZINC000033331115 202258635 /nfs/dbraw/zinc/25/86/35/202258635.db2.gz ZZVCWFVEEJCMAK-QRVIBDJDSA-N 0 1 343.365 4.277 1 30 EIEFMN CCCCCCCCCCO[P@](=O)([O-])COCC[N+](C)(C)C ZINC000043393586 717129023 /nfs/dbraw/zinc/12/90/23/717129023.db2.gz PFZHOGZCMDCUEH-UHFFFAOYSA-O 0 1 338.449 4.009 1 30 EIEFMN CCCC[C@]12Cc3c(ccc4[nH]nnc43)C1=C(C(F)(F)F)C(=O)CC2 ZINC000034335178 202272500 /nfs/dbraw/zinc/27/25/00/202272500.db2.gz FOAPLJPPCBMVSP-KRWDZBQOSA-N 0 1 349.356 4.369 1 30 EIEFMN Brc1ccccc1CN=Nc1ccc2ccccc2n1 ZINC000034700856 202275451 /nfs/dbraw/zinc/27/54/51/202275451.db2.gz IMZWHRDXHICNSJ-WQRHYEAKSA-N 0 1 326.197 4.443 1 30 EIEFMN CCCCCCCC[C@@H]1O[C@H](OC)C=C(CN2CCCCC2)C1=O ZINC000103177480 204064361 /nfs/dbraw/zinc/06/43/61/204064361.db2.gz RVIJEDOAMUKUAO-OALUTQOASA-N 0 1 337.504 4.090 1 30 EIEFMN Cn1c2ccccc2nc1NN=Cc1cc2ccccc2nc1Cl ZINC000005072500 210385085 /nfs/dbraw/zinc/38/50/85/210385085.db2.gz FBZQHQLFMWLDGK-RGVLZGJSSA-N 0 1 335.798 4.221 3 30 EIEFMN CCCCCC[C@H]1O[C@@H](OCCC)C=C(CN2CCCCC2)C1=O ZINC000103168914 219264816 /nfs/dbraw/zinc/26/48/16/219264816.db2.gz ZNDLHXWTCKUNEG-RTBURBONSA-N 0 1 337.504 4.090 1 30 EIEFMN N#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2c1CCCC2 ZINC000073141434 216354703 /nfs/dbraw/zinc/35/47/03/216354703.db2.gz VIGFZYHSUDPDBL-UHFFFAOYSA-N 0 1 330.840 4.483 1 30 EIEFMN CCCCOC(=O)c1c(O)csc1Nc1ccc2ccccc2c1 ZINC000101701086 219157688 /nfs/dbraw/zinc/15/76/88/219157688.db2.gz ZRRODPZLDCOZTE-UHFFFAOYSA-N 0 1 341.432 4.123 1 30 EIEFMN C=C(C)[C@H]1Cc2c(cc(OC)c(C(=O)/C=C/c3ccccc3)c2O)O1 ZINC000013409998 291004114 /nfs/dbraw/zinc/00/41/14/291004114.db2.gz VQIKMMPLZDAZMZ-OAGJVSPASA-N 0 1 336.387 4.177 1 30 biogenic,in-vitro EIEFMN N#Cc1c(=O)[nH]c(SCCc2ccccc2Cl)c2c1CCCC2 ZINC000073168274 216359770 /nfs/dbraw/zinc/35/97/70/216359770.db2.gz SRZQZLKAMNZCQF-UHFFFAOYSA-N 0 1 344.867 4.114 1 30 EIEFMN CCCCCCCCc1ccc(C[NH2+]CCC[P@](=O)([O-])O)cc1 ZINC000036178297 213074611 /nfs/dbraw/zinc/07/46/11/213074611.db2.gz HXDPHSXYLHIVSE-UHFFFAOYSA-N 0 1 341.432 4.247 1 30 EIEFMN S=c1[nH]nc(-c2ccccn2)n1N=Cc1cccc2ccccc12 ZINC000012485442 211393508 /nfs/dbraw/zinc/39/35/08/211393508.db2.gz CAUHODLBUAUUDW-NDENLUEZSA-N 0 1 331.404 4.038 1 30 EIEFMN O=C1c2ccccc2N/C1=C1/c2ccccc2N(c2ccccc2)C1=O ZINC000102938698 219242498 /nfs/dbraw/zinc/24/24/98/219242498.db2.gz DTLSDSVTNKURHB-VXPUYCOJSA-N 0 1 338.366 4.384 1 30 EIEFMN CCCCCC[C@@H]1O[C@@H](OC(C)C)C=C(CN2CCCCC2)C1=O ZINC000103168924 219264778 /nfs/dbraw/zinc/26/47/78/219264778.db2.gz SCTBIZKTZPIOJE-RBUKOAKNSA-N 0 1 337.504 4.088 1 30 EIEFMN N#Cc1c(=O)[nH]c(SCc2cccc(Cl)c2)c2c1CCCC2 ZINC000073129767 216353379 /nfs/dbraw/zinc/35/33/79/216353379.db2.gz BYVCWQGQHGJKIR-UHFFFAOYSA-N 0 1 330.840 4.483 1 30 EIEFMN COc1ccc(/C=C/C(=O)c2c(O)ccc3ccccc32)cc1OC ZINC000073388486 216382986 /nfs/dbraw/zinc/38/29/86/216382986.db2.gz HZANAXFCPDVMLE-JXMROGBWSA-N 0 1 334.371 4.459 1 30 EIEFMN COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1 ZINC000014557839 211744169 /nfs/dbraw/zinc/74/41/69/211744169.db2.gz XEVCTBKORYCFCZ-UXBLZVDNSA-N 0 1 336.387 4.481 1 30 EIEFMN O=C1Cc2cc(-c3cccc4c5ccccc5oc43)ccc2C(=O)N1O ZINC000073200049 216363490 /nfs/dbraw/zinc/36/34/90/216363490.db2.gz PZDQYMHPZMBLAP-UHFFFAOYSA-N 0 1 343.338 4.167 1 30 EIEFMN CC(=NNc1ccc(Cl)cc1)c1c(O)ccc2c(C)cc(=O)oc21 ZINC000096939307 218903850 /nfs/dbraw/zinc/90/38/50/218903850.db2.gz BYPHJVRSJCVVLO-JAIQZWGSSA-N 0 1 342.782 4.297 1 30 EIEFMN CC(=Nc1c(F)cccc1F)C1C(=O)CC(c2ccccc2)CC1=O ZINC000169344570 528746409 /nfs/dbraw/zinc/74/64/09/528746409.db2.gz UOLAXQRVZKTTMY-UHFFFAOYSA-N 0 1 341.357 4.367 1 30 EIEFMN C(=NNc1nccc2sc(-c3cccnc3)cc21)c1ccncc1 ZINC000045303061 213723085 /nfs/dbraw/zinc/72/30/85/213723085.db2.gz HBCOGYOCJBTZOW-SSDVNMTOSA-N 0 1 331.404 4.199 1 30 EIEFMN C=CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2[C@@H]1c1ccco1 ZINC000101519535 219130440 /nfs/dbraw/zinc/13/04/40/219130440.db2.gz STUUXVFGLXALOC-LVLBFHFTSA-N 0 1 341.392 4.005 1 30 EIEFMN CCCCCC[C@@H]1O[C@@H](OCCC)C=C(CN2CCCCC2)C1=O ZINC000103168916 219265190 /nfs/dbraw/zinc/26/51/90/219265190.db2.gz ZNDLHXWTCKUNEG-RBUKOAKNSA-N 0 1 337.504 4.090 1 30 EIEFMN CCCCCCCCCN1CCN2CCc3cc(O)c(O)cc3[C@@H]2C1 ZINC000049761856 214031484 /nfs/dbraw/zinc/03/14/84/214031484.db2.gz LXSNDUASJVKMED-IBGZPJMESA-N 0 1 346.515 4.063 1 30 EIEFMN C=CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2[C@H]1c1ccco1 ZINC000101519542 219130387 /nfs/dbraw/zinc/13/03/87/219130387.db2.gz STUUXVFGLXALOC-VLURKWGBSA-N 0 1 341.392 4.005 1 30 EIEFMN CO/N=C1\C[C@@H](c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)[C@@H]1C ZINC000073196736 216362391 /nfs/dbraw/zinc/36/23/91/216362391.db2.gz YSAFQDNPKJFQJY-NZIXVOHUSA-N 0 1 330.378 4.379 1 30 EIEFMN CCOc1ccc2c(c1)nc(C)cc2NN=Cc1cccc(Cl)c1 ZINC000038889697 213229668 /nfs/dbraw/zinc/22/96/68/213229668.db2.gz WHWKCMYPTXFJEG-CIAFOILYSA-N 0 1 339.826 4.463 1 30 EIEFMN CCCCCCCC[C@H]1O[C@H](OC)C=C(CN2CCCCC2)C1=O ZINC000103177478 219265663 /nfs/dbraw/zinc/26/56/63/219265663.db2.gz RVIJEDOAMUKUAO-MOPGFXCFSA-N 0 1 337.504 4.090 1 30 EIEFMN CCCCCCCCOc1cc(C(C)=O)ccc1NS(C)(=O)=O ZINC000103275877 219281580 /nfs/dbraw/zinc/28/15/80/219281580.db2.gz RBVVMSDGLVWZMA-UHFFFAOYSA-N 0 1 341.473 4.000 1 30 EIEFMN O=C1C=C(c2cccc(Cl)c2O)C[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000036382269 213092692 /nfs/dbraw/zinc/09/26/92/213092692.db2.gz BGQJIJBOKAGDEY-GFCCVEGCSA-N 0 1 342.778 4.304 3 30 EIEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cccc2cccnc21 ZINC000101883148 219169708 /nfs/dbraw/zinc/16/97/08/219169708.db2.gz MUQYCMMELRHRHE-LPYMAVHISA-N 0 1 328.375 4.185 1 30 EIEFMN COc1ccc([C@H]2CC(c3ccccc3)=NC3=C2C(=O)CCC3)cc1 ZINC000100752496 219105680 /nfs/dbraw/zinc/10/56/80/219105680.db2.gz KORAQHMKSCGBJB-GOSISDBHSA-N 0 1 331.415 4.430 1 30 EIEFMN COc1ccc([C@@H]2CC(c3ccccc3)=NC3=C2C(=O)CCC3)cc1 ZINC000100752495 219105692 /nfs/dbraw/zinc/10/56/92/219105692.db2.gz KORAQHMKSCGBJB-SFHVURJKSA-N 0 1 331.415 4.430 1 30 EIEFMN Cc1cc(O)c(C(C)C)cc1-c1cc(-c2ccco2)c(C#N)c(=O)[nH]1 ZINC000103285347 219283283 /nfs/dbraw/zinc/28/32/83/219283283.db2.gz LDDRNVALFOIEKV-UHFFFAOYSA-N 0 1 334.375 4.311 1 30 EIEFMN Cc1ccc(C=Nn2c(=S)[nH]nc2Cc2c[nH]c3ccccc23)cc1 ZINC000040395727 213298009 /nfs/dbraw/zinc/29/80/09/213298009.db2.gz XOZIQTZHOASSTJ-SRZZPIQSSA-N 0 1 347.447 4.203 1 30 EIEFMN CCCCCC(C=CC(=O)C1C(=O)CN(C)C1=O)=Cc1ccccc1 ZINC000169290003 528099679 /nfs/dbraw/zinc/09/96/79/528099679.db2.gz FOSMEVCFCGSSOK-ZQGZXIHHSA-N 0 1 339.435 4.060 1 30 EIEFMN CCOc1ccc2c(c1)nc(C)cc2NN=Cc1ccc2c(c1)OCO2 ZINC000043024175 213553637 /nfs/dbraw/zinc/55/36/37/213553637.db2.gz LPJNYUGAUCVRKJ-SRZZPIQSSA-N 0 1 349.390 4.117 1 30 EIEFMN CC1=NN(c2ccccc2)C(=S)C1C=Nc1ccc([N+](=O)[O-])cc1 ZINC000101563191 219137333 /nfs/dbraw/zinc/13/73/33/219137333.db2.gz BFXPBPUBZOFPQG-WOJGMQOQSA-N 0 1 338.392 4.128 1 30 EIEFMN CC1=NN(c2ccccc2)C(=S)C1C=Nc1cccc([N+](=O)[O-])c1 ZINC000101742444 219161192 /nfs/dbraw/zinc/16/11/92/219161192.db2.gz HRSNMDNJDZVCKQ-WOJGMQOQSA-N 0 1 338.392 4.128 1 30 EIEFMN CCCCCCCC[C@@H]1O[C@@H](OC)C=C(CN2CCCCC2)C1=O ZINC000103177475 219266022 /nfs/dbraw/zinc/26/60/22/219266022.db2.gz RVIJEDOAMUKUAO-RBUKOAKNSA-N 0 1 337.504 4.090 1 30 EIEFMN N#Cc1c(=O)[nH]c(SCc2ccc(Cl)cc2)c2c1CCCC2 ZINC000073129771 216353552 /nfs/dbraw/zinc/35/35/52/216353552.db2.gz HSOPLQIGZRWECU-UHFFFAOYSA-N 0 1 330.840 4.483 1 30 EIEFMN CCCCCC(C=CC(=O)C1C(=O)CN(C)C1=O)=Cc1ccccc1 ZINC000100756365 219105880 /nfs/dbraw/zinc/10/58/80/219105880.db2.gz FOSMEVCFCGSSOK-JJYAONQTSA-N 0 1 339.435 4.060 1 30 EIEFMN O=C(/C=C/c1ccc(Cl)cc1Cl)c1c(O)cc(O)cc1O ZINC000103204460 219269793 /nfs/dbraw/zinc/26/97/93/219269793.db2.gz NPJVONYXVQPNJA-DUXPYHPUSA-N 0 1 325.147 4.006 1 30 EIEFMN Cc1n[nH]c2c1[C@@H](c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2 ZINC000004009650 210099975 /nfs/dbraw/zinc/09/99/75/210099975.db2.gz WYBRFXSHAXWYIZ-MRXNPFEDSA-N 0 1 325.387 4.058 1 30 EIEFMN CCCCCCCC[C@H]1O[C@@H](OC)C=C(CN2CCCCC2)C1=O ZINC000103177472 219265740 /nfs/dbraw/zinc/26/57/40/219265740.db2.gz RVIJEDOAMUKUAO-RTBURBONSA-N 0 1 337.504 4.090 1 30 EIEFMN Brc1ccccc1CN=Nc1ccc2ccccc2n1 ZINC000004868669 210308290 /nfs/dbraw/zinc/30/82/90/210308290.db2.gz IMZWHRDXHICNSJ-WOJGMQOQSA-N 0 1 326.197 4.443 3 30 EIEFMN