smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=N/[O-])c1ccc(CC#N)s1 1391815 166053642 /nfs/dbraw/zinc/05/36/42/166053642.db2.gz WEQQRZYTFKWTAE-POHAHGRESA-N -1 3 180.232 2.012 50 30 AEEAHM C/C(=N\O)c1cc(Cl)ccc1[O-] 17949217 166053676 /nfs/dbraw/zinc/05/36/76/166053676.db2.gz HKBDZIHVULROIL-BJMVGYQFSA-N -1 3 185.610 2.244 50 30 AEEAHM C/C(=N/O)c1cc(Cl)ccc1[O-] 101156639 166053886 /nfs/dbraw/zinc/05/38/86/166053886.db2.gz HKBDZIHVULROIL-YHYXMXQVSA-N -1 3 185.610 2.244 50 30 AEEAHM C/C(=N\[O-])c1cc(F)cc(F)c1 72203295 166053901 /nfs/dbraw/zinc/05/39/01/166053901.db2.gz OLANPVRYDYBVJT-VZUCSPMQSA-N -1 3 171.146 2.163 50 30 AEEAHM C/C(=N\[O-])c1ccc(F)cc1 12410353 166054801 /nfs/dbraw/zinc/05/48/01/166054801.db2.gz YPFOSEYKSLTSSF-UXBLZVDNSA-N -1 3 153.156 2.024 50 30 AEEAHM C=CCOc1ccc(/C=N\[O-])cc1 4550973 166197295 /nfs/dbraw/zinc/19/72/95/166197295.db2.gz GYEZCKVBVYAGCR-FLIBITNWSA-N -1 3 177.203 2.060 50 30 AEEAHM C=CCc1c([O-])ccc2c1C(=O)CC2 40564630 166207116 /nfs/dbraw/zinc/20/71/16/166207116.db2.gz DWEZHGHBZJSUQQ-UHFFFAOYSA-N -1 3 188.226 2.250 50 30 AEEAHM C=CCc1cccc(F)c1[O-] 39125518 166208168 /nfs/dbraw/zinc/20/81/68/166208168.db2.gz ALQMRUZBCJQKGA-UHFFFAOYSA-N -1 3 152.168 2.260 50 30 in-vitro AEEAHM C=CCc1cccc(NC(C)=O)c1[O-] 399970 166208873 /nfs/dbraw/zinc/20/88/73/166208873.db2.gz FDSPMKRCGKJAPA-UHFFFAOYSA-N -1 3 191.230 2.079 50 30 AEEAHM CC(C)(C)c1cccc(/C=N/[O-])c1O 18101433 166385947 /nfs/dbraw/zinc/38/59/47/166385947.db2.gz NJEQBBNVFXSQSG-KPKJPENVSA-N -1 3 193.246 2.498 50 30 AEEAHM CC(C)c1cc(C#N)ccc1[O-] 39103790 166626859 /nfs/dbraw/zinc/62/68/59/166626859.db2.gz RHYWJKNWORGPOY-UHFFFAOYSA-N -1 3 161.204 2.387 50 30 AEEAHM CCCOc1ccc(C#N)cc1[O-] 39089997 167018476 /nfs/dbraw/zinc/01/84/76/167018476.db2.gz CTGGYDJUCWIFQX-UHFFFAOYSA-N -1 3 177.203 2.053 50 30 AEEAHM CCCOc1ccc(/C=N/[O-])cc1 15979621 167018973 /nfs/dbraw/zinc/01/89/73/167018973.db2.gz PGAYBBCKROPVLT-DHZHZOJOSA-N -1 3 179.219 2.284 50 30 AEEAHM COc1ccc(/C(C)=N/[O-])c(F)c1 4776517 168243455 /nfs/dbraw/zinc/24/34/55/168243455.db2.gz TWHORGIIYGGACD-IZZDOVSWSA-N -1 3 183.182 2.033 50 30 AEEAHM COc1ccc(/C=N/[O-])cc1Cl 100293265 168244078 /nfs/dbraw/zinc/24/40/78/168244078.db2.gz HVLSMUKUKRFWAQ-BJMVGYQFSA-N -1 3 185.610 2.157 50 30 AEEAHM COc1ccc2c(c1)CCC/C2=N/[O-] 100029049 168262164 /nfs/dbraw/zinc/26/21/64/168262164.db2.gz QEPLWBMPKVIAOH-QXMHVHEDSA-N -1 3 191.230 2.210 50 30 AEEAHM COc1ccc2c(c1)CCC/C2=N\[O-] 5361526 168262318 /nfs/dbraw/zinc/26/23/18/168262318.db2.gz QEPLWBMPKVIAOH-VAWYXSNFSA-N -1 3 191.230 2.210 50 30 in-vitro AEEAHM COc1cccc2c1CCC/C2=N\[O-] 5275079 168273956 /nfs/dbraw/zinc/27/39/56/168273956.db2.gz DGGPOLXLMRQFQS-ZRDIBKRKSA-N -1 3 191.230 2.210 50 30 AEEAHM CSc1ccc(/C=N/[O-])cc1 3337437 168310246 /nfs/dbraw/zinc/31/02/46/168310246.db2.gz TVMICSMBUZCYHJ-RMKNXTFCSA-N -1 3 167.233 2.217 50 30 in-vitro AEEAHM CC(C#N)=C([O-])c1ccsc1 34975795 168318952 /nfs/dbraw/zinc/31/89/52/168318952.db2.gz XEMNBVRYBCEAHU-LURJTMIESA-N -1 3 165.217 2.090 50 30 AEEAHM N#Cc1cc([O-])ccc1Br 34529554 169117863 /nfs/dbraw/zinc/11/78/63/169117863.db2.gz IXJNUEMHAJZKFW-UHFFFAOYSA-N -1 3 198.019 2.026 50 30 in-vitro AEEAHM N#Cc1cc([O-])ccc1C(F)(F)F 44830618 169118738 /nfs/dbraw/zinc/11/87/38/169118738.db2.gz SEJXZAMRJHXMIT-UHFFFAOYSA-N -1 3 187.120 2.283 50 30 in-vitro AEEAHM [O-]/N=C/c1cccc(Cl)c1 100024364 169314181 /nfs/dbraw/zinc/31/41/81/169314181.db2.gz PEGODJOFVRYPMO-WEVVVXLNSA-N -1 3 155.584 2.148 50 30 in-vitro AEEAHM [O-]/N=C1/CCCc2ccccc21 100016693 169314255 /nfs/dbraw/zinc/31/42/55/169314255.db2.gz YFDVQUUMKXZPLK-KHPPLWFESA-N -1 3 161.204 2.201 50 30 AEEAHM [O-]/N=C\c1cccc(Cl)c1 8637842 169315088 /nfs/dbraw/zinc/31/50/88/169315088.db2.gz PEGODJOFVRYPMO-UITAMQMPSA-N -1 3 155.584 2.148 50 30 AEEAHM [O-]/N=C1\CCCc2ccccc21 18038450 169315145 /nfs/dbraw/zinc/31/51/45/169315145.db2.gz YFDVQUUMKXZPLK-ZHACJKMWSA-N -1 3 161.204 2.201 50 30 in-vitro AEEAHM [O-]/N=C1\CCCc2c(F)cccc21 95079949 169315569 /nfs/dbraw/zinc/31/55/69/169315569.db2.gz ULDTWMIGAQGOHG-ZRDIBKRKSA-N -1 3 179.194 2.340 50 30 AEEAHM O=C1C=CC(=Nc2ccc([O-])cc2)C=C1 4202343 169366712 /nfs/dbraw/zinc/36/67/12/169366712.db2.gz RSAZYXZUJROYKR-UHFFFAOYSA-N -1 3 199.209 2.160 50 30 in-vitro AEEAHM O=C1CCC([O-])=C1c1ccccc1 100040579 169369873 /nfs/dbraw/zinc/36/98/73/169369873.db2.gz YSNOZOOLCMJCQW-UHFFFAOYSA-N -1 3 174.199 2.319 50 30 in-vitro AEEAHM N#CC=C([O-])c1ccc(F)cc1F 2579801 171007908 /nfs/dbraw/zinc/00/79/08/171007908.db2.gz IHOQJCDNMJJLME-UHFFFAOYSA-N -1 3 181.141 2.061 50 30 AEEAHM N#CC=C([O-])c1ccc(F)c(F)c1 2579778 171007970 /nfs/dbraw/zinc/00/79/70/171007970.db2.gz DMUDJKIYVPYJNF-UHFFFAOYSA-N -1 3 181.141 2.061 50 30 AEEAHM N#CC=C([O-])c1cc(F)cc(F)c1 2579781 171008107 /nfs/dbraw/zinc/00/81/07/171008107.db2.gz YNNWBLSXFFMWQX-UHFFFAOYSA-N -1 3 181.141 2.061 50 30 in-vitro AEEAHM N#CC=C([O-])c1c[nH]c2ccccc12 3337379 171009801 /nfs/dbraw/zinc/00/98/01/171009801.db2.gz KSKBLDDGNWKWKN-UHFFFAOYSA-N -1 3 184.198 2.264 50 30 in-vitro AEEAHM O=C1C=C([O-])C[C@H](c2ccco2)C1 18180169 171032776 /nfs/dbraw/zinc/03/27/76/171032776.db2.gz OGXKVFJEAZMLBE-SSDOTTSWSA-N -1 3 178.187 2.168 50 30 AEEAHM O=C1C=C([O-])C[C@@H](c2ccco2)C1 18180169 171032778 /nfs/dbraw/zinc/03/27/78/171032778.db2.gz OGXKVFJEAZMLBE-SSDOTTSWSA-N -1 3 178.187 2.168 50 30 AEEAHM [O-]/N=C(\c1ccccc1)C1CC1 20283402 171038521 /nfs/dbraw/zinc/03/85/21/171038521.db2.gz RVNAYDOTXJROPF-ZHACJKMWSA-N -1 3 161.204 2.275 50 30 AEEAHM [O-]/N=C(/c1ccccc1)c1cccnc1 39203316 171076872 /nfs/dbraw/zinc/07/68/72/171076872.db2.gz FGZWUGRXNSVUEQ-OWBHPGMISA-N -1 3 198.225 2.308 50 30 AEEAHM N#Cc1ccc2cccc([O-])c2c1 71256883 171106383 /nfs/dbraw/zinc/10/63/83/171106383.db2.gz WBONGMFKXUSKAI-UHFFFAOYSA-N -1 3 169.183 2.417 50 30 AEEAHM N#Cc1ncccc1-c1ccccc1[O-] 95495519 171136037 /nfs/dbraw/zinc/13/60/37/171136037.db2.gz LQGRMKVZUUBOKD-UHFFFAOYSA-N -1 3 196.209 2.326 50 30 AEEAHM O=C1C=C([O-])C[C@@H](c2ccco2)C1 95470196 171136145 /nfs/dbraw/zinc/13/61/45/171136145.db2.gz OGXKVFJEAZMLBE-ZETCQYMHSA-N -1 3 178.187 2.168 50 30 AEEAHM O=C1C=C([O-])C[C@H](c2ccco2)C1 95470196 171136146 /nfs/dbraw/zinc/13/61/46/171136146.db2.gz OGXKVFJEAZMLBE-ZETCQYMHSA-N -1 3 178.187 2.168 50 30 AEEAHM N#Cc1ncccc1-c1ccc([O-])cc1 95495518 171136160 /nfs/dbraw/zinc/13/61/60/171136160.db2.gz OGZWLRZYPIHSME-UHFFFAOYSA-N -1 3 196.209 2.326 50 30 AEEAHM CCCCCCCCC(=O)N[O-] 95741224 171138441 /nfs/dbraw/zinc/13/84/41/171138441.db2.gz JLXAQYGJCVUJLE-UHFFFAOYSA-N -1 3 173.256 2.242 50 30 AEEAHM O=CC=C([O-])c1ccc(F)cc1 100437918 171144995 /nfs/dbraw/zinc/14/49/95/171144995.db2.gz BHXPSDMMPVAFIH-AATRIKPKSA-N -1 3 166.151 2.080 50 30 AEEAHM O=C(C=C[O-])c1ccc(F)cc1 100437918 171144996 /nfs/dbraw/zinc/14/49/96/171144996.db2.gz BHXPSDMMPVAFIH-AATRIKPKSA-N -1 3 166.151 2.080 50 30 AEEAHM [O-]/N=C(\c1ccccc1)c1ccncc1 102424710 171146897 /nfs/dbraw/zinc/14/68/97/171146897.db2.gz SNRZFINAACEZKZ-WYMLVPIESA-N -1 3 198.225 2.308 50 30 in-vitro AEEAHM N#CC=C([O-])c1ccc2ncccc2c1 114850075 171154883 /nfs/dbraw/zinc/15/48/83/171154883.db2.gz FEDPKBUOSHROCN-UHFFFAOYSA-N -1 3 196.209 2.331 50 30 in-vitro AEEAHM [O-]/N=C(/c1ccccc1)c1ccncc1 4567774 171197523 /nfs/dbraw/zinc/19/75/23/171197523.db2.gz SNRZFINAACEZKZ-OWBHPGMISA-N -1 3 198.225 2.308 50 30 AEEAHM C[Si](C)(C)C#Cc1ncccc1[O-] 169794093 171214321 /nfs/dbraw/zinc/21/43/21/171214321.db2.gz XGERZIBGPZAWHY-UHFFFAOYSA-N -1 3 191.306 2.016 50 30 AEEAHM Cc1cc(C)c2ccc(C#N)nc2c1[O-] 215669433 344391199 /nfs/dbraw/zinc/39/11/99/344391199.db2.gz LDGMRMVAMBRVDV-UHFFFAOYSA-N -1 3 198.225 2.429 50 30 AEEAHM [O-]/N=C(\Cl)c1c(F)cccc1F 100047343 207354861 /nfs/dbraw/zinc/35/48/61/207354861.db2.gz QBIPVAANFKTSIG-XFFZJAGNSA-N -1 3 191.564 2.339 50 30 in-vitro AEEAHM N#CC=C([O-])c1cccc(Cl)c1 95614 342926246 /nfs/dbraw/zinc/92/62/46/342926246.db2.gz IUDFNNHFARLIPF-UHFFFAOYSA-N -1 3 179.606 2.436 50 30 in-vitro AEEAHM N#CC=C([O-])c1ccc(Cl)cc1 95250 342926552 /nfs/dbraw/zinc/92/65/52/342926552.db2.gz JYOUFPNYTOFCSJ-UHFFFAOYSA-N -1 3 179.606 2.436 50 30 in-vitro AEEAHM Cc1ccc([N-]C(=S)C#N)cc1 401676 342938323 /nfs/dbraw/zinc/93/83/23/342938323.db2.gz CUJMAOXULUUTRQ-UHFFFAOYSA-N -1 3 176.244 2.258 50 30 AEEAHM N#Cc1ccc2cc([O-])ccc2c1 403490 342938582 /nfs/dbraw/zinc/93/85/82/342938582.db2.gz WKTNIBWKHNIPQR-UHFFFAOYSA-N -1 3 169.183 2.417 50 30 in-vitro AEEAHM CCC(=O)/C=C/c1ccccc1[O-] 1736027 342963326 /nfs/dbraw/zinc/96/33/26/342963326.db2.gz XBLWZVSUHRIEPQ-BQYQJAHWSA-N -1 3 176.215 2.385 50 30 AEEAHM CC/C(=N/[O-])c1ccccc1 17161177 343045855 /nfs/dbraw/zinc/04/58/55/343045855.db2.gz MDLJMYBJBOYUNJ-KTKRTIGZSA-N -1 3 149.193 2.275 50 30 in-vitro AEEAHM CC/C(=N\[O-])c1ccc(C)o1 20283398 343070857 /nfs/dbraw/zinc/07/08/57/343070857.db2.gz FPNMHPLWVLHFCR-VQHVLOKHSA-N -1 3 153.181 2.176 50 30 AEEAHM CC(C#N)=C([O-])c1ccsc1 34975797 343126708 /nfs/dbraw/zinc/12/67/08/343126708.db2.gz XEMNBVRYBCEAHU-ZCFIWIBFSA-N -1 3 165.217 2.090 50 30 AEEAHM CC(C)Oc1ccc(/C=N/[O-])cc1 57809289 343338272 /nfs/dbraw/zinc/33/82/72/343338272.db2.gz RSFSIYPWOVTBLV-YRNVUSSQSA-N -1 3 179.219 2.282 50 30 AEEAHM Cc1cc([O-])c(C)c(C)c1C#N 71456300 343553056 /nfs/dbraw/zinc/55/30/56/343553056.db2.gz FCRMBUMMEROWJN-UHFFFAOYSA-N -1 3 161.204 2.189 50 30 in-vitro AEEAHM CC/C(=N\[O-])c1ccccc1 85205430 343641331 /nfs/dbraw/zinc/64/13/31/343641331.db2.gz MDLJMYBJBOYUNJ-MDZDMXLPSA-N -1 3 149.193 2.275 50 30 AEEAHM Cc1cc(C)c2c(c1C)OC/C2=N/[O-] 100164624 343712153 /nfs/dbraw/zinc/71/21/53/343712153.db2.gz AKCXJGFUOJUFSY-XFXZXTDPSA-N -1 3 191.230 2.183 50 30 AEEAHM Cc1cc(C([O-])=CC=O)c(C)o1 100595722 343718955 /nfs/dbraw/zinc/71/89/55/343718955.db2.gz CVTRZNHUAUPQER-ONEGZZNKSA-N -1 3 166.176 2.151 50 30 AEEAHM Cc1cc(C(=O)C=C[O-])c(C)o1 100595722 343718956 /nfs/dbraw/zinc/71/89/56/343718956.db2.gz CVTRZNHUAUPQER-ONEGZZNKSA-N -1 3 166.176 2.151 50 30 AEEAHM CC1=C/C(=N\[O-])C(C(C)C)=C/C1=N/O 100707691 343720152 /nfs/dbraw/zinc/72/01/52/343720152.db2.gz QZOSTSJUKMOFDQ-DSOJMZEYSA-N -1 3 194.234 2.189 50 30 AEEAHM CC1=C/C(=N\O)C(C(C)C)=C/C1=N/[O-] 100707691 343720154 /nfs/dbraw/zinc/72/01/54/343720154.db2.gz QZOSTSJUKMOFDQ-DSOJMZEYSA-N -1 3 194.234 2.189 50 30 AEEAHM CSc1ccccc1/C=N/[O-] 106581490 343738615 /nfs/dbraw/zinc/73/86/15/343738615.db2.gz UCWOXNBHHIHIMO-RMKNXTFCSA-N -1 3 167.233 2.217 50 30 AEEAHM COc1ccc2c(c1)C(=N[O-])CCC2 252660933 344906581 /nfs/dbraw/zinc/90/65/81/344906581.db2.gz HRTUAOKEKZVEPG-UHFFFAOYSA-N -1 3 191.230 2.210 50 30 AEEAHM N#CC1(c2cccc([O-])c2F)CC1 261494378 344956477 /nfs/dbraw/zinc/95/64/77/344956477.db2.gz WBERLAWOYGFGOM-UHFFFAOYSA-N -1 3 177.178 2.086 50 30 AEEAHM [O-]c1ccccc1/N=C/c1ccc[nH]1 100521859 351699286 /nfs/dbraw/zinc/69/92/86/351699286.db2.gz YJSKEQJZATYELD-MDWZMJQESA-N -1 3 186.214 2.471 50 30 AEEAHM COc1ccc2c(c1)CCCC2=N[O-] 252370110 351838139 /nfs/dbraw/zinc/83/81/39/351838139.db2.gz QEPLWBMPKVIAOH-UHFFFAOYSA-N -1 3 191.230 2.210 50 30 AEEAHM N#CC=C([O-])c1ccccc1Cl 2510117 375286702 /nfs/dbraw/zinc/28/67/02/375286702.db2.gz SBSWHTFHLWSSQS-UHFFFAOYSA-N -1 3 179.606 2.436 50 30 in-vitro AEEAHM CCOc1ccccc1/C(C)=N\[O-] 100011060 409441131 /nfs/dbraw/zinc/44/11/31/409441131.db2.gz QYIVCSSWIYAODR-FLIBITNWSA-N -1 3 179.219 2.284 50 30 AEEAHM Cc1ccc2c(c1)/C(=N\[O-])CC2 129449158 526137573 /nfs/dbraw/zinc/13/75/73/526137573.db2.gz XJCLZLHMLPUOAD-KHPPLWFESA-N -1 3 161.204 2.120 50 30 AEEAHM