smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N(C)c1ccc(NN=C2C(C)=NN(C(N)=S)C2=O)cc1 ZINC000101482774 204007567 /nfs/dbraw/zinc/00/75/67/204007567.db2.gz ZXBKGTBZYDNZMS-ATVHPVEESA-N 0 2 332.389 0.899 50 30 ECEALN CN(C)c1ccc(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)cc1 ZINC000005370653 435989135 /nfs/dbraw/zinc/98/91/35/435989135.db2.gz DCYDYGCKHHOMDN-JXMROGBWSA-N 0 2 329.356 0.752 50 30 ECEALN NC(=O)NC(=O)CC1S/C(=N\N=C\C=C\c2ccccc2)NC1=O ZINC000002552138 435968341 /nfs/dbraw/zinc/96/83/41/435968341.db2.gz BDGVYJAWWIKKBN-SGTDNGLHSA-N 0 2 345.384 0.858 50 30 ECEALN NC(=O)NC(=O)C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O ZINC000002552138 435968353 /nfs/dbraw/zinc/96/83/53/435968353.db2.gz BDGVYJAWWIKKBN-SGTDNGLHSA-N 0 2 345.384 0.858 50 30 ECEALN CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(N)(=O)=O)cc1 ZINC000002567103 435968029 /nfs/dbraw/zinc/96/80/29/435968029.db2.gz GOZYRNYYGBYTPV-LFIBNONCSA-N 0 2 344.418 0.796 50 30 ECEALN N#Cc1cn(Cc2ccc(N3CCOCC3)c(F)c2)c(=O)[nH]c1=O ZINC000048229540 436444964 /nfs/dbraw/zinc/44/49/64/436444964.db2.gz MMXASQLLEIQPIB-UHFFFAOYSA-N 0 2 330.319 0.845 50 30 ECEALN CN(C)/C=C/C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O ZINC000004090447 210117908 /nfs/dbraw/zinc/11/79/08/210117908.db2.gz OVPRILQVDIMBAD-AATRIKPKSA-N 0 2 340.401 0.671 50 30 ECEALN COC(=O)c1n[nH]c(NC(=O)[C@H]2CCCN(c3cnccn3)C2)n1 ZINC000044911007 436352299 /nfs/dbraw/zinc/35/22/99/436352299.db2.gz ZJANSAHABSUPIX-VIFPVBQESA-N 0 2 331.336 0.886 50 30 ECEALN CCOc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)NC(N)=O)S2)cc1 ZINC000004387555 210185771 /nfs/dbraw/zinc/18/57/71/210185771.db2.gz JVGCJURWVUVSJD-SNVBAGLBSA-N 0 2 336.373 0.889 50 30 ECEALN CCOc1ccc(/N=C2\NC(=O)C(CC(=O)NC(N)=O)S2)cc1 ZINC000004387555 210185775 /nfs/dbraw/zinc/18/57/75/210185775.db2.gz JVGCJURWVUVSJD-SNVBAGLBSA-N 0 2 336.373 0.889 50 30 ECEALN CCOc1ccc(/N=C2\NC(=O)[C@H](CC(=O)NC(N)=O)S2)cc1 ZINC000004387554 210186198 /nfs/dbraw/zinc/18/61/98/210186198.db2.gz JVGCJURWVUVSJD-JTQLQIEISA-N 0 2 336.373 0.889 50 30 ECEALN CCOc1ccc(/N=C2\NC(=O)C(CC(=O)NC(N)=O)S2)cc1 ZINC000004387554 210186201 /nfs/dbraw/zinc/18/62/01/210186201.db2.gz JVGCJURWVUVSJD-JTQLQIEISA-N 0 2 336.373 0.889 50 30 ECEALN N#Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(N)[nH]c1=O ZINC000006657518 436002346 /nfs/dbraw/zinc/00/23/46/436002346.db2.gz IATNBALUUPNQPI-UHFFFAOYSA-N 0 2 330.275 0.763 50 30 ECEALN COc1cc([N+](=O)[O-])cc(C=Nn2c(=O)c(C)n[nH]c2=S)c1O ZINC000334159318 437297365 /nfs/dbraw/zinc/29/73/65/437297365.db2.gz GRMSUBUJRBMRLW-UHFFFAOYSA-N 0 2 337.317 0.740 50 30 ECEALN C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc(O)cc3)C2)c1=O ZINC000101239053 219119652 /nfs/dbraw/zinc/11/96/52/219119652.db2.gz TTWHBZLZFILLDY-LLVKDONJSA-N 0 2 328.328 0.573 50 30 ECEALN C=CCn1c(O)c(C2=NN[C@@H](c3ccc(O)cc3)C2)c(=O)[nH]c1=O ZINC000101239053 219119658 /nfs/dbraw/zinc/11/96/58/219119658.db2.gz TTWHBZLZFILLDY-LLVKDONJSA-N 0 2 328.328 0.573 50 30 ECEALN N#Cc1cccnc1N1CCN(c2ccc(C(=O)[O-])c[nH+]2)C[C@@H](O)C1 ZINC000217645201 241264651 /nfs/dbraw/zinc/26/46/51/241264651.db2.gz OFRGYDMYFQHTST-CQSZACIVSA-N 0 2 339.355 0.734 50 30 ECEALN CC(=O)OCC[C@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O ZINC000005562722 435989484 /nfs/dbraw/zinc/98/94/84/435989484.db2.gz HJVHVJFARFFSPB-LLVKDONJSA-N 0 2 346.368 0.884 50 30 ECEALN Cc1c(NN=C2C(=O)NC(=O)N=C2N)c(=O)n(-c2ccccc2)n1C ZINC000254816497 436848905 /nfs/dbraw/zinc/84/89/05/436848905.db2.gz PXAJXDHWUKHDGX-UHFFFAOYSA-N 0 2 341.331 0.064 50 30 ECEALN COC(=O)c1cn(-n2c(O)cc(C)c(C#N)c2=O)cc2c(=O)[nH]nc1-2 ZINC000604419472 439314367 /nfs/dbraw/zinc/31/43/67/439314367.db2.gz ZMWAHOTVEKFLCY-UHFFFAOYSA-N 0 2 341.283 0.234 50 30 ECEALN C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1/C(=N\O)c1nonc1N ZINC000015636825 436083876 /nfs/dbraw/zinc/08/38/76/436083876.db2.gz OQZVAHOVGVWQFB-HXPJWWMGSA-N 0 2 347.335 0.907 50 30 ECEALN C=C(C)COc1ccccc1C(=O)NCCn1[nH]c(=O)ccc1=O ZINC000055310655 214305004 /nfs/dbraw/zinc/30/50/04/214305004.db2.gz OBDKRCBFYVUHTL-UHFFFAOYSA-N 0 2 329.356 0.922 50 30 ECEALN Cn1cc(C(=O)[N-]S(=O)(=O)N2CC[NH+](C)CC2)c2ccccc21 ZINC000020572834 212148810 /nfs/dbraw/zinc/14/88/10/212148810.db2.gz KNFABEQXTBLHEF-UHFFFAOYSA-N 0 2 336.417 0.975 50 30 ECEALN C=CCN1C[C@H](C(=O)N2CCC(C(=O)[O-])(n3cc[nH+]c3)CC2)CC1=O ZINC000072432601 216227114 /nfs/dbraw/zinc/22/71/14/216227114.db2.gz RPOHDHCQOSXGCU-CYBMUJFWSA-N 0 2 346.387 0.320 50 30 ECEALN CC(=O)OCC[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O ZINC000004538286 435981584 /nfs/dbraw/zinc/98/15/84/435981584.db2.gz HJVHVJFARFFSPB-NSHDSACASA-N 0 2 346.368 0.884 50 30 ECEALN COc1ccc(N=Nc2c(=O)[nH]n(C)c2NC(=O)C(F)(F)F)cc1 ZINC000006056717 435997520 /nfs/dbraw/zinc/99/75/20/435997520.db2.gz VCLZOXREGRKAGP-CXQRDLCXSA-N 0 2 343.265 0.927 50 30 ECEALN COc1ccc(/N=C(\C)c2c(O)n(C)c(=O)n(C)c2=O)c(OC)c1 ZINC000101161178 219117851 /nfs/dbraw/zinc/11/78/51/219117851.db2.gz XDSLPORYZLWPRC-RQZCQDPDSA-N 0 2 333.344 0.948 50 30 ECEALN Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1/C=[NH+]/Nc1nnn[n-]1 ZINC000102594489 219213465 /nfs/dbraw/zinc/21/34/65/219213465.db2.gz MNLYKKOAOCJWBO-REZTVBANSA-N 0 2 333.315 0.920 50 30 ECEALN N#Cc1cn(C[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c(=O)[n-]c1=O ZINC000058297502 436622892 /nfs/dbraw/zinc/62/28/92/436622892.db2.gz PLMWROZYPZIPBY-HNNXBMFYSA-N 0 2 326.356 0.722 50 30 ECEALN N#Cc1cn(C[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c(=O)[n-]c1=O ZINC000058297502 436622894 /nfs/dbraw/zinc/62/28/94/436622894.db2.gz PLMWROZYPZIPBY-HNNXBMFYSA-N 0 2 326.356 0.722 50 30 ECEALN Cc1c(NN=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C ZINC000008767363 211002608 /nfs/dbraw/zinc/00/26/08/211002608.db2.gz JPVFENGITRSCHV-UHFFFAOYSA-N 0 2 342.315 0.459 50 30 ECEALN Cn1c2nc(NN=Cc3c[nH]c4ccccc34)[nH]c2c(=O)n(C)c1=O ZINC000005341620 435988446 /nfs/dbraw/zinc/98/84/46/435988446.db2.gz OZTVXTYACUQIDN-QGMBQPNBSA-N 0 2 337.343 0.888 50 30 ECEALN COCC/N=C1\NC(=O)[C@H](CC(=O)NCCc2ccccc2)S1 ZINC000008486778 436027441 /nfs/dbraw/zinc/02/74/41/436027441.db2.gz XWJRJLAHZFTPOQ-ZDUSSCGKSA-N 0 2 335.429 0.969 50 30 ECEALN CCN(CC)S(=O)(=O)c1ccc(C(C#N)C(=O)COC)nc1 ZINC000069879195 203060292 /nfs/dbraw/zinc/06/02/92/203060292.db2.gz LJLYIMDPVQNBIX-GFCCVEGCSA-N 0 2 325.390 0.935 50 30 ECEALN CCN(CC)S(=O)(=O)c1ccc([C@@H](C#N)C(=O)COC)nc1 ZINC000069879195 203060295 /nfs/dbraw/zinc/06/02/95/203060295.db2.gz LJLYIMDPVQNBIX-GFCCVEGCSA-N 0 2 325.390 0.935 50 30 ECEALN O=C1NC(=S)NC(=O)C1=NNc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000003897650 435975826 /nfs/dbraw/zinc/97/58/26/435975826.db2.gz CHSPZGXRMZCTKO-UHFFFAOYSA-N 0 2 337.273 0.463 50 30 ECEALN N#Cc1cn(C[C@H]2C[N@H+](Cc3ccccc3)CCO2)c(=O)[n-]c1=O ZINC000058297504 436623356 /nfs/dbraw/zinc/62/33/56/436623356.db2.gz PLMWROZYPZIPBY-OAHLLOKOSA-N 0 2 326.356 0.722 50 30 ECEALN N#Cc1cn(C[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c(=O)[n-]c1=O ZINC000058297504 436623357 /nfs/dbraw/zinc/62/33/57/436623357.db2.gz PLMWROZYPZIPBY-OAHLLOKOSA-N 0 2 326.356 0.722 50 30 ECEALN CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])o1 ZINC000952973738 612139071 /nfs/dbraw/zinc/13/90/71/612139071.db2.gz HRQUZMJFWNLHNS-LBPRGKRZSA-N 0 2 331.328 0.551 50 30 ECEALN CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])o1 ZINC000952973738 612139073 /nfs/dbraw/zinc/13/90/73/612139073.db2.gz HRQUZMJFWNLHNS-LBPRGKRZSA-N 0 2 331.328 0.551 50 30 ECEALN C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc(OC)cc3)C2)c1=O ZINC000101761772 219162617 /nfs/dbraw/zinc/16/26/17/219162617.db2.gz DPKQAPPRVRARAP-GFCCVEGCSA-N 0 2 342.355 0.876 50 30 ECEALN C=CCn1c(O)c(C2=NN[C@@H](c3ccc(OC)cc3)C2)c(=O)[nH]c1=O ZINC000101761772 219162620 /nfs/dbraw/zinc/16/26/20/219162620.db2.gz DPKQAPPRVRARAP-GFCCVEGCSA-N 0 2 342.355 0.876 50 30 ECEALN C=CC[C@@]1(C(=O)[O-])CCCN(S(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000091644673 218037858 /nfs/dbraw/zinc/03/78/58/218037858.db2.gz XLCMLWYOUCYSGO-CQSZACIVSA-N 0 2 331.438 0.222 50 30 ECEALN COC(=O)c1cccc(/N=C(\C)c2c(O)n(C)c(=O)n(C)c2=O)c1 ZINC000101161096 204002388 /nfs/dbraw/zinc/00/23/88/204002388.db2.gz ZRMYINRHOUNPLC-RQZCQDPDSA-N 0 2 331.328 0.717 50 30 ECEALN Cc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1Br ZINC000004309431 435978482 /nfs/dbraw/zinc/97/84/82/435978482.db2.gz RVIKGIFTIXAYFE-UHFFFAOYSA-N 0 2 325.122 0.891 50 30 ECEALN COCC/N=C1\NC(=O)[C@@H](CC(=O)NCCc2ccccc2)S1 ZINC000008486779 436027585 /nfs/dbraw/zinc/02/75/85/436027585.db2.gz XWJRJLAHZFTPOQ-CYBMUJFWSA-N 0 2 335.429 0.969 50 30 ECEALN COc1ccc(C=[NH+]Nc2nnc(SCC(N)=O)[n-]2)cc1OC ZINC000006246898 523450035 /nfs/dbraw/zinc/45/00/35/523450035.db2.gz HCSLNTGOKWHOOB-GIDUJCDVSA-N 0 2 336.377 0.845 50 30 ECEALN CC(C)(O)C#Cc1cccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c1 ZINC000952990298 612140222 /nfs/dbraw/zinc/14/02/22/612140222.db2.gz HWJAWZFOTZWUAP-HNNXBMFYSA-N 0 2 341.367 0.958 50 30 ECEALN CC(C)(O)C#Cc1cccc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1 ZINC000952990298 612140224 /nfs/dbraw/zinc/14/02/24/612140224.db2.gz HWJAWZFOTZWUAP-HNNXBMFYSA-N 0 2 341.367 0.958 50 30 ECEALN Cc1c(C#N)c(=O)n(C)c(O)c1Cc1c(C)c(C#N)c(=O)n(C)c1O ZINC000000359808 300910989 /nfs/dbraw/zinc/91/09/89/300910989.db2.gz MKUOXJLYZWNRPX-UHFFFAOYSA-N 0 2 340.339 0.446 50 30 ECEALN N#Cc1cccnc1N1CCN(c2ccc(C(=O)[O-])c[nH+]2)C[C@H](O)C1 ZINC000097713618 436544549 /nfs/dbraw/zinc/54/45/49/436544549.db2.gz OFRGYDMYFQHTST-AWEZNQCLSA-N 0 2 339.355 0.734 50 30 ECEALN CCOc1cc(C=[NH+]Nc2nnc(SCC(N)=O)[n-]2)ccc1O ZINC000020175752 520642282 /nfs/dbraw/zinc/64/22/82/520642282.db2.gz XQJPETKRGHTIIE-GIDUJCDVSA-N 0 2 336.377 0.932 50 30 ECEALN C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccccc3OC)C2)c1=O ZINC000101761856 219163073 /nfs/dbraw/zinc/16/30/73/219163073.db2.gz VMBBCMLMRFWLPX-LLVKDONJSA-N 0 2 342.355 0.876 50 30 ECEALN C=CCn1c(O)c(C2=NN[C@@H](c3ccccc3OC)C2)c(=O)[nH]c1=O ZINC000101761856 219163075 /nfs/dbraw/zinc/16/30/75/219163075.db2.gz VMBBCMLMRFWLPX-LLVKDONJSA-N 0 2 342.355 0.876 50 30 ECEALN CC(=O)Nc1ccc(/N=C(\C)c2c(O)n(C)c(=O)n(C)c2=O)cc1 ZINC000101498028 277065386 /nfs/dbraw/zinc/06/53/86/277065386.db2.gz LZCVMYWQQSZSOD-RQZCQDPDSA-N 0 2 330.344 0.889 50 30 ECEALN C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1/C(=N\O)c1nonc1N ZINC000015636823 135707838 /nfs/dbraw/zinc/70/78/38/135707838.db2.gz OQZVAHOVGVWQFB-UZMFJHSZSA-N 0 2 347.335 0.907 50 30 ECEALN C=CCn1c(=O)c2ccc(C(=O)NCCNC(C)=O)cc2[nH]c1=S ZINC000036620255 213103776 /nfs/dbraw/zinc/10/37/76/213103776.db2.gz LUHDSSLLQYYCNP-UHFFFAOYSA-N 0 2 346.412 0.737 50 30 ECEALN COC(=O)c1n[nH]c(NC(=O)[C@@H]2CCCN(c3cnccn3)C2)n1 ZINC000044911004 436352394 /nfs/dbraw/zinc/35/23/94/436352394.db2.gz ZJANSAHABSUPIX-SECBINFHSA-N 0 2 331.336 0.886 50 30 ECEALN CCN(CC)S(=O)(=O)c1ccc(C(C#N)C(=O)COC)nc1 ZINC000069879197 435973850 /nfs/dbraw/zinc/97/38/50/435973850.db2.gz LJLYIMDPVQNBIX-LBPRGKRZSA-N 0 2 325.390 0.935 50 30 ECEALN CCN(CC)S(=O)(=O)c1ccc([C@H](C#N)C(=O)COC)nc1 ZINC000069879197 435973860 /nfs/dbraw/zinc/97/38/60/435973860.db2.gz LJLYIMDPVQNBIX-LBPRGKRZSA-N 0 2 325.390 0.935 50 30 ECEALN 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