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@@H]([C@H](O)c1cccc(O)c1)N(C)C 85486989 560076157 /nfs/dbraw/zinc/07/61/57/560076157.db2.gz SELBTCUJQZFSFO-KWQFWETISA-N 0 3 195.262 1.376 1 0 biogenic,in-vitro ADAFHN Cc1c(F)ccc2nc(CCO)[nH]c12 586894512 1188823397 /nfs/dbraw/zinc/82/33/97/1188823397.db2.gz JLBDVXJLOQSQFV-UHFFFAOYSA-N 0 3 194.209 1.545 1 0 ADAFHN C1=C(c2cccnc2)[C@@H]2CC[C@H]1N2 73224261 166073340 /nfs/dbraw/zinc/07/33/40/166073340.db2.gz QVBQUTFORMWQMO-KOLCDFICSA-N 0 3 172.231 1.599 1 0 ADAFHN C1=C(c2ccco2)[C@H]2CC[C@@H]1N2 73224386 166073520 /nfs/dbraw/zinc/07/35/20/166073520.db2.gz OMOHAVZPKKCTCO-IONNQARKSA-N 0 3 161.204 1.797 1 0 ADAFHN C1=C(c2cccnc2)[C@H]2CC[C@@H]1N2 73224262 166073848 /nfs/dbraw/zinc/07/38/48/166073848.db2.gz QVBQUTFORMWQMO-GXSJLCMTSA-N 0 3 172.231 1.599 1 0 ADAFHN C1=C(c2ccccn2)[C@H]2CC[C@@H]1N2 73274094 166074693 /nfs/dbraw/zinc/07/46/93/166074693.db2.gz MXYVOXCKYBQWHZ-GZMMTYOYSA-N 0 3 172.231 1.599 1 0 ADAFHN C1C2CC3CC1CC(C2)C31CN1 28900919 166082569 /nfs/dbraw/zinc/08/25/69/166082569.db2.gz HAOJJDNCFKBOOH-UHFFFAOYSA-N 0 3 163.264 1.785 1 0 ADAFHN CC(=O)O[C@@H]1C[C@H]2CCC[C@@H]1N2C 34115790 166291568 /nfs/dbraw/zinc/29/15/68/166291568.db2.gz SEGNDTHRZAYKPQ-KXUCPTDWSA-N 0 3 183.251 1.175 1 0 ADAFHN CC(=O)O[C@H]1C[C@@H]2CCC[C@H]1N2C 13779729 166292886 /nfs/dbraw/zinc/29/28/86/166292886.db2.gz SEGNDTHRZAYKPQ-AEJSXWLSSA-N 0 3 183.251 1.175 1 0 ADAFHN CC(=O)O[C@H]1C[C@H]2CCC[C@@H]1N2C 34115791 166293111 /nfs/dbraw/zinc/29/31/11/166293111.db2.gz SEGNDTHRZAYKPQ-UTLUCORTSA-N 0 3 183.251 1.175 1 0 ADAFHN CC1(C)OC[C@@]2(CN3CCC2CC3)O1 13454522 166696131 /nfs/dbraw/zinc/69/61/31/166696131.db2.gz SKIHOOFFVUKSNN-LLVKDONJSA-N 0 3 197.278 1.234 1 0 ADAFHN CCCn1ncc(C2=CCCNC2)n1 13739807 167123556 /nfs/dbraw/zinc/12/35/56/167123556.db2.gz ABVGWLAAGJYZDT-UHFFFAOYSA-N 0 3 192.266 1.065 1 0 ADAFHN CCN(C)CCOc1cccnc1 13444145 167139361 /nfs/dbraw/zinc/13/93/61/167139361.db2.gz IGHCCJIYQAMMPL-UHFFFAOYSA-N 0 3 180.251 1.412 1 0 ADAFHN CCN(C)CCOc1cnccc1F 26147306 167139368 /nfs/dbraw/zinc/13/93/68/167139368.db2.gz PMNXSUMBYFZVCT-UHFFFAOYSA-N 0 3 198.241 1.551 1 0 ADAFHN CCN(C)CCOc1ccc(C)nc1 26150850 167139615 /nfs/dbraw/zinc/13/96/15/167139615.db2.gz WPUSWWXLRXYABY-UHFFFAOYSA-N 0 3 194.278 1.721 1 0 ADAFHN CCN(C)CCc1cnccc1OC 28524723 167140807 /nfs/dbraw/zinc/14/08/07/167140807.db2.gz NPEQTKAGKXQEPX-UHFFFAOYSA-N 0 3 194.278 1.584 1 0 ADAFHN CCN[C@@]12CC[C@@H](C1)C(C)(C)C2=O 1862695 167294142 /nfs/dbraw/zinc/29/41/42/167294142.db2.gz OAJYRMXVFZZNSK-KWQFWETISA-N 0 3 181.279 1.744 1 0 ADAFHN CCN[C@]12CC[C@H](C1)C(C)(C)C2=O 1862694 167305527 /nfs/dbraw/zinc/30/55/27/167305527.db2.gz OAJYRMXVFZZNSK-LDYMZIIASA-N 0 3 181.279 1.744 1 0 ADAFHN CCOC(=O)C1=CCCN(C(C)C)C1 27639732 167328363 /nfs/dbraw/zinc/32/83/63/167328363.db2.gz IRLZTWAZBFFBMI-UHFFFAOYSA-N 0 3 197.278 1.590 1 0 ADAFHN CO[C@H]1C[C@@H](c2cccnc2)N(C)C1 27102214 168219039 /nfs/dbraw/zinc/21/90/39/168219039.db2.gz COCAXJNYJBLNJG-QWRGUYRKSA-N 0 3 192.262 1.473 1 0 ADAFHN COc1ccc(OCCN(C)C)cn1 13819617 168256606 /nfs/dbraw/zinc/25/66/06/168256606.db2.gz RWOCHTRCFZUFTL-UHFFFAOYSA-N 0 3 196.250 1.031 1 0 ADAFHN COc1cncc([C@@H]2CCCN2C)c1 13444079 168280841 /nfs/dbraw/zinc/28/08/41/168280841.db2.gz UVQCAYYACHJVKG-NSHDSACASA-N 0 3 192.262 1.857 1 0 ADAFHN COc1cncc([C@H]2CCCN2C)c1 13444082 168281450 /nfs/dbraw/zinc/28/14/50/168281450.db2.gz UVQCAYYACHJVKG-LLVKDONJSA-N 0 3 192.262 1.857 1 0 ADAFHN CSC1=NC=CCN1C 1613621 168296628 /nfs/dbraw/zinc/29/66/28/168296628.db2.gz NGDIQQVMPLTBDN-UHFFFAOYSA-N 0 3 142.227 1.165 1 0 ADAFHN Cc1noc([C@@H]2CCCCN(C)C2)n1 26648983 169000671 /nfs/dbraw/zinc/00/06/71/169000671.db2.gz GOMQSVGXJOMOBS-SECBINFHSA-N 0 3 195.266 1.577 1 0 ADAFHN Cc1noc([C@H]2CCCCN(C)C2)n1 26648988 169002628 /nfs/dbraw/zinc/00/26/28/169002628.db2.gz GOMQSVGXJOMOBS-VIFPVBQESA-N 0 3 195.266 1.577 1 0 ADAFHN NC[C@@H](NO)c1c[nH]c2ccccc12 71332433 169203968 /nfs/dbraw/zinc/20/39/68/169203968.db2.gz OFCFFDDVCPRLSG-SNVBAGLBSA-N 0 3 191.234 1.147 1 0 ADAFHN NC[C@H](NO)c1c[nH]c2ccccc12 71332435 169213004 /nfs/dbraw/zinc/21/30/04/169213004.db2.gz OFCFFDDVCPRLSG-JTQLQIEISA-N 0 3 191.234 1.147 1 0 ADAFHN NCc1cn(O)nc1-c1ccccc1 95594197 169225726 /nfs/dbraw/zinc/22/57/26/169225726.db2.gz FLLXXCAWNYHLLR-UHFFFAOYSA-N 0 3 189.218 1.246 1 0 ADAFHN NCn1cc(-c2ccccc2)c(=O)o1 28380943 169232991 /nfs/dbraw/zinc/23/29/91/169232991.db2.gz RCLSUBGBUKHELC-UHFFFAOYSA-N 0 3 190.202 1.025 1 0 ADAFHN N[C@@H]1CC(=O)c2csc(Cl)c21 1655372 169250964 /nfs/dbraw/zinc/25/09/64/169250964.db2.gz VXALZHBJUWFQCN-SCSAIBSYSA-N 0 3 187.651 1.988 1 0 ADAFHN N[C@H]1CC(=O)c2csc(Cl)c21 3357 169270897 /nfs/dbraw/zinc/27/08/97/169270897.db2.gz VXALZHBJUWFQCN-BYPYZUCNSA-N 0 3 187.651 1.988 1 0 ADAFHN c1cncc([C@H]2C3CCN2CC3)c1 13491028 169483984 /nfs/dbraw/zinc/48/39/84/169483984.db2.gz PHXZTDLBLWHZEJ-LLVKDONJSA-N 0 3 174.247 1.848 1 0 ADAFHN O=c1cc(C2=CC[NH2+]CC2)s[n-]1 13742890 171028180 /nfs/dbraw/zinc/02/81/80/171028180.db2.gz JBDWPOUJSQFYOM-UHFFFAOYSA-N 0 3 182.248 1.225 1 0 ADAFHN CN1CCCC[C@@H]1CN1CCCC1=O 13554178 171028232 /nfs/dbraw/zinc/02/82/32/171028232.db2.gz RGUZEZFAOIJNDX-SNVBAGLBSA-N 0 3 196.294 1.093 1 0 ADAFHN CN1CCCC[C@H]1CN1CCCC1=O 13554179 171028496 /nfs/dbraw/zinc/02/84/96/171028496.db2.gz RGUZEZFAOIJNDX-JTQLQIEISA-N 0 3 196.294 1.093 1 0 ADAFHN Cc1n[nH]cc1[C@@H](N)c1ccccc1 95921492 343690091 /nfs/dbraw/zinc/69/00/91/343690091.db2.gz LEVGFVRCRUTFFT-NSHDSACASA-N 0 3 187.246 1.766 1 0 ADAFHN Cc1n[nH]cc1[C@H](N)c1ccccc1 95921491 343690177 /nfs/dbraw/zinc/69/01/77/343690177.db2.gz LEVGFVRCRUTFFT-LLVKDONJSA-N 0 3 187.246 1.766 1 0 ADAFHN