smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(C(=O)C[C@H]1CCCO1)c1nc2ccccc2o1 ZINC000054736066 526491807 /nfs/dbraw/zinc/49/18/07/526491807.db2.gz IDYZXUXYQDLJCO-MNOVXSKESA-N 0 2 270.288 2.573 50 30 CFEALN Cc1csc([C@@H](C#N)C(=O)c2ccc3cc[nH]c3n2)n1 ZINC000096013395 185066002 /nfs/dbraw/zinc/06/60/02/185066002.db2.gz ODNCZYGSDGLXOY-JTQLQIEISA-N 0 2 282.328 2.818 50 30 CFEALN Cc1cc(S(=O)(=O)NC(=O)CCC(C)C)c(C)o1 ZINC000097035223 185157063 /nfs/dbraw/zinc/15/70/63/185157063.db2.gz WOKJPNUUVPLUBM-UHFFFAOYSA-N 0 2 273.354 2.978 50 30 CFEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(O)cc2)c1 ZINC000000225306 371562999 /nfs/dbraw/zinc/56/29/99/371562999.db2.gz DFRWJLZTGVUBMS-RIYZIHGNSA-N 0 2 258.233 2.757 50 30 CFEALN N#CC1c2ccccc2C=CN1S(=O)(=O)c1ccccc1 ZINC000000399451 371605453 /nfs/dbraw/zinc/60/54/53/371605453.db2.gz ZVRQOAPRTHETGA-MRXNPFEDSA-N 0 2 296.351 2.926 50 30 CFEALN N#C[C@@H]1c2ccccc2C=CN1S(=O)(=O)c1ccccc1 ZINC000000399451 371605458 /nfs/dbraw/zinc/60/54/58/371605458.db2.gz ZVRQOAPRTHETGA-MRXNPFEDSA-N 0 2 296.351 2.926 50 30 CFEALN CC(C)c1csc([C@H](C#N)C(=O)C2CCOCC2)n1 ZINC000080459174 374656604 /nfs/dbraw/zinc/65/66/04/374656604.db2.gz KWJOCLBDVYSKTF-LLVKDONJSA-N 0 2 278.377 2.869 50 30 CFEALN O=C1Oc2ccccc2C(=O)C1=CNc1ccccc1 ZINC000100438874 375622046 /nfs/dbraw/zinc/62/20/46/375622046.db2.gz BEFDHKHQIOOKDD-JLHYYAGUSA-N 0 2 265.268 2.784 50 30 CFEALN Cc1ccc(C(O)=C(C#N)C(=O)C[C@@H]2CCOC2)c(C)c1 ZINC000102707523 375689487 /nfs/dbraw/zinc/68/94/87/375689487.db2.gz VMWFJYDLNMIHBM-ZFWWWQNUSA-N 0 2 285.343 2.622 50 30 CFEALN Cc1ccc2c(c1)C(=NO)C(=O)N2CCOc1ccccc1 ZINC000252458641 383408994 /nfs/dbraw/zinc/40/89/94/383408994.db2.gz YSEXRQFWGOAFSW-UHFFFAOYSA-N 0 2 296.326 2.599 50 30 CFEALN O=[N+]([O-])c1ccc(O)c(C=NNc2ccccc2)c1 ZINC000252477475 383410232 /nfs/dbraw/zinc/41/02/32/383410232.db2.gz ONIXGLAWYZPDPB-UHFFFAOYSA-N 0 2 257.249 2.746 50 30 CFEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)OCO3)c1 ZINC000004806612 170019841 /nfs/dbraw/zinc/01/98/41/170019841.db2.gz MSRJULONYPRVFP-VIZOYTHASA-N 0 2 286.243 2.780 50 30 CFEALN N#Cc1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1 ZINC000007057208 170265016 /nfs/dbraw/zinc/26/50/16/170265016.db2.gz LCXRMJIPTXPZEV-UHFFFAOYSA-N 0 2 294.282 2.637 50 30 CFEALN C=CCc1ccc2[nH]c(C)c(C(=O)OCC)c(=O)c2c1 ZINC000075279779 347064433 /nfs/dbraw/zinc/06/44/33/347064433.db2.gz BEYPYDWLQLXWPJ-UHFFFAOYSA-N 0 2 271.316 2.742 50 30 CFEALN CC(C)c1cc(C(=O)[C@@H](C#N)c2ccc(F)cn2)n[nH]1 ZINC000076094852 347120507 /nfs/dbraw/zinc/12/05/07/347120507.db2.gz IJLHJARGFZNBME-JTQLQIEISA-N 0 2 272.283 2.557 50 30 CFEALN CC(C)CC1(C(=O)NS(=O)(=O)c2cccnc2)CCC1 ZINC000079094516 347289256 /nfs/dbraw/zinc/28/92/56/347289256.db2.gz KKCJAPIOKHSKDM-UHFFFAOYSA-N 0 2 296.392 2.943 50 30 CFEALN Cc1cc(Cl)c(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1C ZINC000183110241 189346680 /nfs/dbraw/zinc/34/66/80/189346680.db2.gz LKXMRQWPXBCJGD-UHFFFAOYSA-N 0 2 299.721 2.676 50 30 CFEALN Cc1c(C=Cc2cccc(Cl)c2)n[nH]c(=O)c1C#N ZINC000007324762 371894708 /nfs/dbraw/zinc/89/47/08/371894708.db2.gz WYSJDMKHHMAKGG-AATRIKPKSA-N 0 2 271.707 2.774 50 30 CFEALN Cc1cc(O)c(C(=O)/C=C/c2ccccc2)c(=O)o1 ZINC000013125162 372016509 /nfs/dbraw/zinc/01/65/09/372016509.db2.gz QQNOPUCVSSJIIN-BQYQJAHWSA-N 0 2 256.257 2.550 50 30 CFEALN C=C1C(=O)c2ccccc2C(O)=C1SCCOC ZINC000034022064 372504388 /nfs/dbraw/zinc/50/43/88/372504388.db2.gz JTCRCMIBIBLUOK-UHFFFAOYSA-N 0 2 262.330 2.719 50 30 CFEALN C#Cc1cccc(NS(=O)(=O)c2ccc(C)s2)c1 ZINC000041636949 372855083 /nfs/dbraw/zinc/85/50/83/372855083.db2.gz NOLUDJHLXVHURI-UHFFFAOYSA-N 0 2 277.370 2.839 50 30 CFEALN Cc1csc([C@@H](C#N)C(=O)Cc2ccn(C(C)C)n2)n1 ZINC000072310868 374244312 /nfs/dbraw/zinc/24/43/12/374244312.db2.gz VHYNLQFBMQDDCR-LBPRGKRZSA-N 0 2 288.376 2.648 50 30 CFEALN Cc1csc(C(C#N)C(=O)Cc2ccn(C(C)C)n2)n1 ZINC000072310868 374244318 /nfs/dbraw/zinc/24/43/18/374244318.db2.gz VHYNLQFBMQDDCR-LBPRGKRZSA-N 0 2 288.376 2.648 50 30 CFEALN CC(C)=C[C@@H]1[C@H](C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)C1(C)C ZINC000230231672 382858069 /nfs/dbraw/zinc/85/80/69/382858069.db2.gz WWTYEBSGNHZYCD-YNEHKIRRSA-N 0 2 299.374 2.550 50 30 CFEALN Cc1ccc(CN2c3ccccc3C(=NO)C2=O)cc1 ZINC000254843562 383471922 /nfs/dbraw/zinc/47/19/22/383471922.db2.gz AXAQCZUETWYHAU-UHFFFAOYSA-N 0 2 266.300 2.720 50 30 CFEALN O=[N+]([O-])c1cc(/C=N/Cc2ccccc2)ccc1O ZINC000004739424 170008471 /nfs/dbraw/zinc/00/84/71/170008471.db2.gz NVEIZUCNWVQRJC-XNTDXEJSSA-N 0 2 256.261 2.920 50 30 CFEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2O)c1 ZINC000005514636 170106914 /nfs/dbraw/zinc/10/69/14/170106914.db2.gz IVLAJZAWUQXYSU-RIYZIHGNSA-N 0 2 258.233 2.757 50 30 CFEALN CCOC(=O)[C@](C#N)(CC)[C@](C)(C#N)c1ccccc1 ZINC000044124988 175143879 /nfs/dbraw/zinc/14/38/79/175143879.db2.gz KHMZDXPHUGUPOD-HZPDHXFCSA-N 0 2 270.332 2.951 50 30 CFEALN N#Cc1c(=O)[nH]c(-c2ccco2)cc1C(F)(F)F ZINC000013396027 303174136 /nfs/dbraw/zinc/17/41/36/303174136.db2.gz HKJBZVGQPULVPE-UHFFFAOYSA-N 0 2 254.167 2.525 50 30 CFEALN C[C@@H]1CCC[C@@]1(C#N)NC(=O)c1cc(F)c(F)c(O)c1F ZINC000195561577 348146892 /nfs/dbraw/zinc/14/68/92/348146892.db2.gz GENYUEBLUPGBFR-UOWDBTKRSA-N 0 2 298.264 2.622 50 30 CFEALN COC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N ZINC000328579110 540975612 /nfs/dbraw/zinc/97/56/12/540975612.db2.gz RVVXSZJSGNWMJY-UHFFFAOYSA-N 0 2 288.690 2.766 50 30 CFEALN Cc1nc2ccccc2n1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000005026733 371878134 /nfs/dbraw/zinc/87/81/34/371878134.db2.gz QRMKEGMMRPVZPD-CXUHLZMHSA-N 0 2 296.286 2.841 50 30 CFEALN Cc1ccc(NN=C(C=O)C(=O)c2ccccc2)cc1 ZINC000018193173 372142776 /nfs/dbraw/zinc/14/27/76/372142776.db2.gz JWDIKYPWHGVFSC-OBGWFSINSA-N 0 2 266.300 2.845 50 30 CFEALN O=C1Oc2ccccc2C(=O)C1=CNc1cccc(F)c1 ZINC000100642457 375626017 /nfs/dbraw/zinc/62/60/17/375626017.db2.gz LHSKJILKUUVNPV-LCYFTJDESA-N 0 2 283.258 2.923 50 30 CFEALN Cc1cc(C)cc(C=CC(=O)c2c(O)cc(C)oc2=O)c1 ZINC000102500618 397594229 /nfs/dbraw/zinc/59/42/29/397594229.db2.gz RNMFNJCMYYZCPP-DWTRPJMMSA-N 0 2 284.311 2.532 50 30 CFEALN CC(C)(C)c1ccc(C(O)=C(C#N)C(=O)N2CCCC2)cc1 ZINC000103502534 397595061 /nfs/dbraw/zinc/59/50/61/397595061.db2.gz DDBLHZVSIICQKZ-OAHLLOKOSA-N 0 2 298.386 2.929 50 30 CFEALN N#Cc1ccccc1NS(=O)(=O)/C=C/c1ccccc1 ZINC000007056897 170265131 /nfs/dbraw/zinc/26/51/31/170265131.db2.gz WJIQOVPYFBOQRW-ZHACJKMWSA-N 0 2 284.340 2.971 50 30 CFEALN CCCSc1nc(-c2ccco2)c(C#N)c(=O)[nH]1 ZINC000008988366 170360717 /nfs/dbraw/zinc/36/07/17/170360717.db2.gz ITBHHAYAPZNYGF-UHFFFAOYSA-N 0 2 261.306 2.816 50 30 CFEALN O=C1c2ccccc2-c2cc([N+](=O)[O-])ccc2/C1=N\O ZINC000004579171 304720893 /nfs/dbraw/zinc/72/08/93/304720893.db2.gz GDAWETYYGCNNEG-FYWRMAATSA-N 0 2 268.228 2.636 50 30 CFEALN Cc1cc(O)c(C(=O)C=Cc2cc(C)c(C)cc2C)c(=O)o1 ZINC000105640863 301161012 /nfs/dbraw/zinc/16/10/12/301161012.db2.gz IHSYLMREHRFCQP-KEGWNNHHSA-N 0 2 298.338 2.840 50 30 CFEALN O=C(Nc1ccccc1)[C@@]12C[C@@H]1/C(=N\O)c1ccccc1O2 ZINC000100058156 304007864 /nfs/dbraw/zinc/00/78/64/304007864.db2.gz FPXPIEZPAXSELW-REIIWYCASA-N 0 2 294.310 2.655 50 30 in-vitro CFEALN O=C(COc1ccc(Cl)nc1)c1ccc(O)cc1O ZINC000606442724 351270035 /nfs/dbraw/zinc/27/00/35/351270035.db2.gz BRSSNSPTOXVMKB-ZRDIBKRKSA-N 0 2 279.679 2.507 50 30 CFEALN O=C(COc1ccc(Cl)nc1)C1=CCC(=O)CC1=O ZINC000606442724 351270036 /nfs/dbraw/zinc/27/00/36/351270036.db2.gz BRSSNSPTOXVMKB-ZRDIBKRKSA-N 0 2 279.679 2.507 50 30 CFEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(O)c2)c1 ZINC000000100594 371529600 /nfs/dbraw/zinc/52/96/00/371529600.db2.gz UXUOJZYQLWPXPR-RIYZIHGNSA-N 0 2 258.233 2.757 50 30 CFEALN O=[N+]([O-])c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000002744621 371750345 /nfs/dbraw/zinc/75/03/45/371750345.db2.gz FGXDZXGCBPLPOT-RIYZIHGNSA-N 0 2 287.231 2.959 50 30 CFEALN C=C(C)CSc1nnc(Cc2ccccc2)c(=O)[nH]1 ZINC000016624133 372115122 /nfs/dbraw/zinc/11/51/22/372115122.db2.gz HGRQJJMVCGHRFZ-UHFFFAOYSA-N 0 2 273.361 2.836 50 30 CFEALN N#C[C@@H](C(=O)c1noc2c1CCCCC2)c1ccccn1 ZINC000097103237 375518156 /nfs/dbraw/zinc/51/81/56/375518156.db2.gz QLXPLNHKLHZEEY-GFCCVEGCSA-N 0 2 281.315 2.829 50 30 CFEALN N#CC(C(=O)c1noc2c1CCCCC2)c1ccccn1 ZINC000097103237 375518159 /nfs/dbraw/zinc/51/81/59/375518159.db2.gz QLXPLNHKLHZEEY-GFCCVEGCSA-N 0 2 281.315 2.829 50 30 CFEALN COc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2O)c1O ZINC000102414099 375674781 /nfs/dbraw/zinc/67/47/81/375674781.db2.gz UTLPGPLXVPNPCL-OVCLIPMQSA-N 0 2 288.259 2.765 50 30 CFEALN CC(C)(C)c1[nH]n(Cc2cccnc2)c(=O)c1CCC#N ZINC000193674810 382722280 /nfs/dbraw/zinc/72/22/80/382722280.db2.gz XZMJYFOLNILTBC-UHFFFAOYSA-N 0 2 284.363 2.786 50 30 CFEALN CC(C)=C[C@@H]1[C@@H](C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)C1(C)C ZINC000123292175 413010711 /nfs/dbraw/zinc/01/07/11/413010711.db2.gz WWTYEBSGNHZYCD-UPJWGTAASA-N 0 2 299.374 2.550 50 30 CFEALN O=[N+]([O-])c1ccc(O)c(C=Nc2ccc3[nH]cnc3c2)c1 ZINC000005003835 170053720 /nfs/dbraw/zinc/05/37/20/170053720.db2.gz BOIIDPVLBLMMOV-VIZOYTHASA-N 0 2 282.259 2.927 50 30 CFEALN N#C[C@@H](C(=O)COc1ccccc1)c1nc2ccccc2[nH]1 ZINC000004864052 260016536 /nfs/dbraw/zinc/01/65/36/260016536.db2.gz WCABLBGOQIPNGG-ZDUSSCGKSA-N 0 2 291.310 2.818 50 30 CFEALN N#CC(C(=O)COc1ccccc1)c1nc2ccccc2[nH]1 ZINC000004864052 260016537 /nfs/dbraw/zinc/01/65/37/260016537.db2.gz WCABLBGOQIPNGG-ZDUSSCGKSA-N 0 2 291.310 2.818 50 30 CFEALN COc1cccc(C=Cc2n[nH]c(=O)c(C#N)c2C)c1 ZINC000096919873 185130195 /nfs/dbraw/zinc/13/01/95/185130195.db2.gz NPOAUALWOHHTOL-SREVYHEPSA-N 0 2 267.288 2.541 50 30 CFEALN O=C1c2ccccc2O/C1=C\c1cc(O)c(O)c([N+](=O)[O-])c1 ZINC000299738209 539357235 /nfs/dbraw/zinc/35/72/35/539357235.db2.gz JUTLQEJPZKYWSM-QPEQYQDCSA-N 0 2 299.238 2.622 50 30 CFEALN O=C1c2ccccc2O/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000299738191 539357510 /nfs/dbraw/zinc/35/75/10/539357510.db2.gz IHUBHUJEOUGOKP-ZSOIEALJSA-N 0 2 283.239 2.917 50 30 CFEALN C#Cc1cccc(N(C)C(=O)c2ccc([N+](=O)[O-])cc2O)c1 ZINC000097097138 347706886 /nfs/dbraw/zinc/70/68/86/347706886.db2.gz DFCMBJVVPNEKDB-UHFFFAOYSA-N 0 2 296.282 2.558 50 30 CFEALN O=C(CC(=O)C(F)(F)F)c1cccc([N+](=O)[O-])c1 ZINC000106650166 347732076 /nfs/dbraw/zinc/73/20/76/347732076.db2.gz KIWJUJSYTPFRDA-WEVVVXLNSA-N 0 2 261.155 2.782 50 30 CFEALN O=[N+]([O-])c1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1 ZINC000001958112 371711891 /nfs/dbraw/zinc/71/18/91/371711891.db2.gz NRFOSFBTPOSIJT-RIYZIHGNSA-N 0 2 287.231 2.959 50 30 CFEALN Cc1[nH]c(=O)c(C#N)c(C(F)(F)F)c1Br ZINC000022995905 372250479 /nfs/dbraw/zinc/25/04/79/372250479.db2.gz LDROYAOVNZFOPG-UHFFFAOYSA-N 0 2 281.031 2.749 50 30 CFEALN CN(/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1 ZINC000033837415 372499666 /nfs/dbraw/zinc/49/96/66/372499666.db2.gz OLHPHMNXKNGHBB-XNTDXEJSSA-N 0 2 271.276 2.771 50 30 CFEALN O=[N+]([O-])c1ccc(O)c(C=NN=c2[nH]c3ccccc3[nH]2)c1 ZINC000036081502 372555880 /nfs/dbraw/zinc/55/58/80/372555880.db2.gz INTFNAOTAHTHOX-OVCLIPMQSA-N 0 2 297.274 2.623 50 30 CFEALN CC/C(=N\O)C(=O)c1ccc(Br)cc1 ZINC000100302617 375617953 /nfs/dbraw/zinc/61/79/53/375617953.db2.gz VPMZKAFOSNHSHL-FMIVXFBMSA-N 0 2 256.099 2.872 50 30 CFEALN Cc1ccc(/C(COc2ccccc2O)=N\O)cc1 ZINC000100916885 375630992 /nfs/dbraw/zinc/63/09/92/375630992.db2.gz ZAJIEXWLBANJBI-SSZFMOIBSA-N 0 2 257.289 2.958 50 30 CFEALN N#Cc1c(O)c2ccccc2n(Cc2ccccc2)c1=O ZINC000103264565 397594956 /nfs/dbraw/zinc/59/49/56/397594956.db2.gz ACYWGCAUMGZCNF-CQSZACIVSA-N 0 2 276.295 2.556 50 30 CFEALN CC(C)(C)c1ccc(C(O)=C(C#N)C(=O)N2CCCC2)cc1 ZINC000103502537 397595212 /nfs/dbraw/zinc/59/52/12/397595212.db2.gz DDBLHZVSIICQKZ-HNNXBMFYSA-N 0 2 298.386 2.929 50 30 CFEALN CCOC(=O)[C@@](C#N)(CC)[C@](C)(C#N)c1ccccc1 ZINC000044124992 175143499 /nfs/dbraw/zinc/14/34/99/175143499.db2.gz KHMZDXPHUGUPOD-CVEARBPZSA-N 0 2 270.332 2.951 50 30 CFEALN Cc1cc(=O)[nH]c(N=NC=CCc2ccccc2[N+](=O)[O-])n1 ZINC000885838256 646756699 /nfs/dbraw/zinc/75/66/99/646756699.db2.gz GEFPFKPEWSVASZ-XSLJXCHSSA-N 0 2 299.290 2.510 50 30 CFEALN Cc1ccc(CN2c3ccccc3/C(=N/O)C2=O)cc1 ZINC000100141715 185706552 /nfs/dbraw/zinc/70/65/52/185706552.db2.gz 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