smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)[C@]1([NH3+])CCC[NH2+]C1 86161448 573275390 /nfs/dbraw/zinc/27/53/90/573275390.db2.gz FLAITKOPRGFZIF-LURJTMIESA-N 2 2 143.190 -1.447 50 0 AAAALP NC(=O)[C@@]1([NH3+])CCC[NH2+]C1 86161447 573278221 /nfs/dbraw/zinc/27/82/21/573278221.db2.gz FLAITKOPRGFZIF-ZCFIWIBFSA-N 2 2 143.190 -1.447 50 0 AAAALP [NH3+][C@H]1C[NH2+]C[C@H](O)C1 82131283 573987821 /nfs/dbraw/zinc/98/78/21/573987821.db2.gz WJROWXQXVGJHHA-RFZPGFLSSA-N 2 2 116.164 -1.332 50 0 AAAALP [NH3+][C@H]1C[NH2+]C[C@@H](O)C1 82131289 573988684 /nfs/dbraw/zinc/98/86/84/573988684.db2.gz WJROWXQXVGJHHA-UHNVWZDZSA-N 2 2 116.164 -1.332 50 0 AAAALP C[N@H+](CC[NH3+])CCOCCO 41055430 486724378 /nfs/dbraw/zinc/72/43/78/486724378.db2.gz BTCKKHFSYWVSHA-UHFFFAOYSA-N 2 2 162.233 -1.114 50 0 AAAALP C[N@@H+](CC[NH3+])CCOCCO 41055430 486724380 /nfs/dbraw/zinc/72/43/80/486724380.db2.gz BTCKKHFSYWVSHA-UHFFFAOYSA-N 2 2 162.233 -1.114 50 0 AAAALP Cn1nccc1[C@@H]([NH3+])C1(O)C[NH2+]C1 958528486 698190476 /nfs/dbraw/zinc/19/04/76/698190476.db2.gz USCNMNBUNGKWEY-SSDOTTSWSA-N 2 2 182.227 -1.246 50 0 AAAALP Cn1nccc1[C@H]([NH3+])C1(O)C[NH2+]C1 958528487 698190500 /nfs/dbraw/zinc/19/05/00/698190500.db2.gz USCNMNBUNGKWEY-ZETCQYMHSA-N 2 2 182.227 -1.246 50 0 AAAALP [NH3+]CC(=O)C[NH3+] 1558643 342947050 /nfs/dbraw/zinc/94/70/50/342947050.db2.gz RSBQFKJVGZVGFM-UHFFFAOYSA-N 2 2 88.110 -1.527 50 0 in-vitro AAAALP C[N@@H+]1C[C@@H]([NH3+])[C@H](O)C1 34278490 343115352 /nfs/dbraw/zinc/11/53/52/343115352.db2.gz CIQOTANLSZEILP-RFZPGFLSSA-N 2 2 116.164 -1.380 50 0 AAAALP C[N@H+]1C[C@@H]([NH3+])[C@H](O)C1 34278490 343115353 /nfs/dbraw/zinc/11/53/53/343115353.db2.gz CIQOTANLSZEILP-RFZPGFLSSA-N 2 2 116.164 -1.380 50 0 AAAALP C[N@@H+]1C[C@H]([NH3+])[C@H](O)C1 34278489 343115383 /nfs/dbraw/zinc/11/53/83/343115383.db2.gz CIQOTANLSZEILP-CRCLSJGQSA-N 2 2 116.164 -1.380 50 0 AAAALP C[N@H+]1C[C@H]([NH3+])[C@H](O)C1 34278489 343115384 /nfs/dbraw/zinc/11/53/84/343115384.db2.gz CIQOTANLSZEILP-CRCLSJGQSA-N 2 2 116.164 -1.380 50 0 AAAALP C[C@H](O)[C@@H]([NH3+])C[NH3+] 97100469 343702070 /nfs/dbraw/zinc/70/20/70/343702070.db2.gz HHZAHYUACNWGAQ-IMJSIDKUSA-N 2 2 104.153 -1.347 50 0 in-vitro AAAALP C1[NH2+]CC23C[NH2+]CC12C[NH2+]C3 75540387 166109736 /nfs/dbraw/zinc/10/97/36/166109736.db2.gz KXKUWHXOPDYYCQ-UHFFFAOYSA-N 3 2 153.229 -1.231 50 0 AAAALP COC(=O)C[C@@H]([NH3+])C[NH3+] 94968083 168094397 /nfs/dbraw/zinc/09/43/97/168094397.db2.gz IGLZBZFAUUBWGT-SCSAIBSYSA-N 2 2 132.163 -1.165 50 0 AAAALP COC(=O)C[C@H]([NH3+])C[NH3+] 94968080 168096200 /nfs/dbraw/zinc/09/62/00/168096200.db2.gz IGLZBZFAUUBWGT-BYPYZUCNSA-N 2 2 132.163 -1.165 50 0 AAAALP COC(=O)[C@@H]([NH3+])CC[NH3+] 104555402 168107217 /nfs/dbraw/zinc/10/72/17/168107217.db2.gz MWFJEMDAQUMOKD-BYPYZUCNSA-N 2 2 132.163 -1.165 50 0 in-vitro AAAALP COC(=O)[C@H]([NH3+])CC[NH3+] 104555398 168119085 /nfs/dbraw/zinc/11/90/85/168119085.db2.gz MWFJEMDAQUMOKD-SCSAIBSYSA-N 2 2 132.163 -1.165 50 0 AAAALP COC[C@@H]([NH3+])C[NH3+] 34426551 168183507 /nfs/dbraw/zinc/18/35/07/168183507.db2.gz LNPOMYDQIBCEEO-BYPYZUCNSA-N 2 2 104.153 -1.081 50 0 in-vitro AAAALP COC[C@H]([NH3+])C[NH3+] 34426550 168192089 /nfs/dbraw/zinc/19/20/89/168192089.db2.gz LNPOMYDQIBCEEO-SCSAIBSYSA-N 2 2 104.153 -1.081 50 0 in-vitro AAAALP C[C@@H](O)[C@@H]([NH3+])C[NH3+] 97898280 168398131 /nfs/dbraw/zinc/39/81/31/168398131.db2.gz HHZAHYUACNWGAQ-DMTCNVIQSA-N 2 2 104.153 -1.347 50 0 in-vitro AAAALP C[C@@H](O)[C@H]([NH3+])C[NH3+] 97100468 168399053 /nfs/dbraw/zinc/39/90/53/168399053.db2.gz HHZAHYUACNWGAQ-QWWZWVQMSA-N 2 2 104.153 -1.347 50 0 in-vitro AAAALP NC(=[NH2+])C[NH3+] 38343415 169136173 /nfs/dbraw/zinc/13/61/73/169136173.db2.gz SVFHHGXDLUSTKX-UHFFFAOYSA-N 2 2 73.099 -1.119 50 0 in-vitro AAAALP NC(=[NH2+])N1CC[NH+](CCO)CC1 5376097 169137556 /nfs/dbraw/zinc/13/75/56/169137556.db2.gz WOTAZBCLPKZQEW-UHFFFAOYSA-N 2 2 172.232 -1.510 50 0 AAAALP NNC(=[NH2+])C(=[NH2+])NN 5287039 169143139 /nfs/dbraw/zinc/14/31/39/169143139.db2.gz GUUTVNSLWGCVFC-UHFFFAOYSA-N 2 2 116.128 -2.132 50 0 AAAALP NC(=O)C1([NH3+])CC[NH2+]CC1 40695181 169146001 /nfs/dbraw/zinc/14/60/01/169146001.db2.gz GPEIVMXHSLWCPA-UHFFFAOYSA-N 2 2 143.190 -1.447 50 0 AAAALP NC(=O)C[NH+]1CCC([NH3+])CC1 9256947 169151262 /nfs/dbraw/zinc/15/12/62/169151262.db2.gz JWRVCVWALQWYIJ-UHFFFAOYSA-N 2 2 157.217 -1.105 50 0 in-vitro AAAALP [NH3+]CCC[NH2+]CC[NH3+] 19368906 169183173 /nfs/dbraw/zinc/18/31/73/169183173.db2.gz DTSDBGVDESRKKD-UHFFFAOYSA-N 3 2 117.196 -1.117 50 0 in-vitro AAAALP [NH3+]CC[NH+](CCO)CCO 19365633 169187750 /nfs/dbraw/zinc/18/77/50/169187750.db2.gz CYOIAXUAIXVWMU-UHFFFAOYSA-N 2 2 148.206 -1.768 50 0 AAAALP [NH3+]CC[NH2+][C@H]1CCS(=O)(=O)C1 19363073 169189548 /nfs/dbraw/zinc/18/95/48/169189548.db2.gz JPQPFWVFPFIZQV-LURJTMIESA-N 2 2 178.257 -1.278 50 0 AAAALP [NH3+]CCNCC[NH2+]CC[NH3+] 19364225 169189693 /nfs/dbraw/zinc/18/96/93/169189693.db2.gz VILCJCGEZXAXTO-UHFFFAOYSA-N 3 2 146.238 -1.917 50 0 endogenous,fda AAAALP [NH3+]CC[NH2+][C@@H]1CC(=O)NC1=O 36853653 169189768 /nfs/dbraw/zinc/18/97/68/169189768.db2.gz MJSZIMOKYMXQGJ-SCSAIBSYSA-N 2 2 157.173 -2.050 50 0 in-vitro AAAALP [NH3+]CC[NH2+][C@H]1CC(=O)NC1=O 102669764 169190457 /nfs/dbraw/zinc/19/04/57/169190457.db2.gz MJSZIMOKYMXQGJ-BYPYZUCNSA-N 2 2 157.173 -2.050 50 0 in-vitro AAAALP [NH3+]CCNCCC[NH2+]CC[NH3+] 19364631 169190537 /nfs/dbraw/zinc/19/05/37/169190537.db2.gz UWMHHZFHBCYGCV-UHFFFAOYSA-N 3 2 160.265 -1.527 50 0 in-vitro AAAALP [NH3+]CC[NH2+][C@@H]1CCS(=O)(=O)C1 19363074 169190649 /nfs/dbraw/zinc/19/06/49/169190649.db2.gz JPQPFWVFPFIZQV-ZCFIWIBFSA-N 2 2 178.257 -1.278 50 0 AAAALP [NH3+]CC[NH2+]C1COC1 82488584 169191352 /nfs/dbraw/zinc/19/13/52/169191352.db2.gz OQISVUZXKFLGKT-UHFFFAOYSA-N 2 2 116.164 -1.067 50 0 AAAALP [NH3+]C[C@@H]([NH3+])CO 22590238 169203520 /nfs/dbraw/zinc/20/35/20/169203520.db2.gz QHBWSLQUJMHGDB-GSVOUGTGSA-N 2 2 90.126 -1.735 50 0 in-vitro AAAALP [NH3+]C[C@@H](O)C[NH+]1CCOCC1 1233468 169203793 /nfs/dbraw/zinc/20/37/93/169203793.db2.gz YSGPOQDTHDLUGE-SSDOTTSWSA-N 2 2 160.217 -1.362 50 0 in-vitro AAAALP [NH3+]C[C@@H]([NH3+])CCO 34283507 169204056 /nfs/dbraw/zinc/20/40/56/169204056.db2.gz WIYMETYMVDXKRR-BYPYZUCNSA-N 2 2 104.153 -1.345 50 0 AAAALP [NH3+]C[C@@H]1COCC[NH2+]1 66354444 169209738 /nfs/dbraw/zinc/20/97/38/169209738.db2.gz VLHGVSGPYXDAKS-RXMQYKEDSA-N 2 2 116.164 -1.067 50 0 AAAALP [NH3+]C[C@H]([NH3+])CCO 34283508 169211792 /nfs/dbraw/zinc/21/17/92/169211792.db2.gz WIYMETYMVDXKRR-SCSAIBSYSA-N 2 2 104.153 -1.345 50 0 in-vitro AAAALP [NH3+]C[C@H]([NH3+])CO 22590222 169211935 /nfs/dbraw/zinc/21/19/35/169211935.db2.gz QHBWSLQUJMHGDB-VKHMYHEASA-N 2 2 90.126 -1.735 50 0 in-vitro AAAALP [NH3+]C[C@H](O)C[NH+]1CCOCC1 1233469 169212713 /nfs/dbraw/zinc/21/27/13/169212713.db2.gz YSGPOQDTHDLUGE-ZETCQYMHSA-N 2 2 160.217 -1.362 50 0 in-vitro AAAALP [NH3+][C@@H]1COC[C@H]1[NH3+] 34241161 169256653 /nfs/dbraw/zinc/25/66/53/169256653.db2.gz VPSJSRRUXSUNFA-QWWZWVQMSA-N 2 2 102.137 -1.329 50 0 in-vitro AAAALP [NH3+][C@@H]1COC[C@@H]1[NH3+] 34241159 169257363 /nfs/dbraw/zinc/25/73/63/169257363.db2.gz VPSJSRRUXSUNFA-ZXZARUISSA-N 2 2 102.137 -1.329 50 0 in-vitro AAAALP [NH3+][C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1[NH3+] 22581368 169260673 /nfs/dbraw/zinc/26/06/73/169260673.db2.gz VUBSFQDNXFFAPF-RWOPYEJCSA-N 2 2 178.188 -3.289 50 0 AAAALP [NH3+][C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1[NH3+] 22581378 169261063 /nfs/dbraw/zinc/26/10/63/169261063.db2.gz VUBSFQDNXFFAPF-VFUOTHLCSA-N 2 2 178.188 -3.289 50 0 AAAALP N[C@@H]1C[NH2+]C[C@@H]1[NH3+] 39365683 169276470 /nfs/dbraw/zinc/27/64/70/169276470.db2.gz WCOQAGPRGRKKLM-ZXZARUISSA-N 2 2 101.153 -1.756 50 0 in-vitro AAAALP N[C@H]1C[NH2+]C[C@H]1[NH3+] 39365683 169276471 /nfs/dbraw/zinc/27/64/71/169276471.db2.gz WCOQAGPRGRKKLM-ZXZARUISSA-N 2 2 101.153 -1.756 50 0 in-vitro AAAALP [NH3+][C@H]1COC[C@@H]1[NH3+] 34241163 169276982 /nfs/dbraw/zinc/27/69/82/169276982.db2.gz VPSJSRRUXSUNFA-IMJSIDKUSA-N 2 2 102.137 -1.329 50 0 AAAALP N[C@@H]1[C@H](O)[C@H]([NH3+])[C@H](O)[C@H]([NH3+])[C@@H]1O 257355177 169281169 /nfs/dbraw/zinc/28/11/69/169281169.db2.gz OKPBGFSFTUQDJP-JMVOWJSSSA-N 2 2 177.204 -3.935 50 0 AAAALP [NH3+][C@H]1[C@H]([NH3+])[C@@H](O)[C@@H](CO)O[C@H]1O 248091613 169281535 /nfs/dbraw/zinc/28/15/35/169281535.db2.gz VUBSFQDNXFFAPF-QBFJYBIGSA-N 2 2 178.188 -3.289 50 0 AAAALP [NH3+]C[C@H]1COCC[NH2+]1 66354442 169217732 /nfs/dbraw/zinc/21/77/32/169217732.db2.gz VLHGVSGPYXDAKS-YFKPBYRVSA-N 2 2 116.164 -1.067 50 0 AAAALP [NH3+]CC1=[NH+]CCN1 1733258 171002364 /nfs/dbraw/zinc/00/23/64/171002364.db2.gz LDRSQURIJAHKPI-UHFFFAOYSA-N 2 2 99.137 -1.053 50 0 in-vitro AAAALP C1C[NH2+]CC[NH2+]CCN1 22465708 171042989 /nfs/dbraw/zinc/04/29/89/171042989.db2.gz ITWBWJFEJCHKSN-UHFFFAOYSA-N 2 2 129.207 -1.231 50 0 in-vitro AAAALP O=C1C2C[NH2+]CC1C[NH2+]C2 24112043 171043213 /nfs/dbraw/zinc/04/32/13/171043213.db2.gz IMZCHVIBXLUUCE-UHFFFAOYSA-N 2 2 140.186 -1.006 50 0 AAAALP NC1C[NH2+]CC[NH2+]C1 26896722 171046047 /nfs/dbraw/zinc/04/60/47/171046047.db2.gz RVBVQBYYWQSUAB-UHFFFAOYSA-N 2 2 115.180 -1.494 50 0 in-vitro AAAALP [NH3+]CC(C[NH3+])(C[NH3+])CO 34370327 171055131 /nfs/dbraw/zinc/05/51/31/171055131.db2.gz VMQAGVBDNJCBSQ-UHFFFAOYSA-N 3 2 133.195 -2.159 50 0 AAAALP [NH3+]C1CC[NH+]([C@@H]2CC(=O)NC2=O)CC1 45626680 171093271 /nfs/dbraw/zinc/09/32/71/171093271.db2.gz QAWCPEBARSTQOY-SSDOTTSWSA-N 2 2 197.238 -1.175 50 0 AAAALP [NH3+]CC1([NH3+])COC1 95644286 171136670 /nfs/dbraw/zinc/13/66/70/171136670.db2.gz HDJHJIJAHCNSAD-UHFFFAOYSA-N 2 2 102.137 -1.327 50 0 in-vitro AAAALP [NH3+]C1CC[NH+]([C@H]2CC(=O)NC2=O)CC1 100454673 171144959 /nfs/dbraw/zinc/14/49/59/171144959.db2.gz QAWCPEBARSTQOY-ZETCQYMHSA-N 2 2 197.238 -1.175 50 0 AAAALP [NH3+][C@H]1[C@H]([NH3+])[C@H](O)O[C@H](CO)[C@H]1O 202867471 344367782 /nfs/dbraw/zinc/36/77/82/344367782.db2.gz VUBSFQDNXFFAPF-FPRJBGLDSA-N 2 2 178.188 -3.289 50 0 AAAALP CC(C[NH3+])(C[NH3+])C[NH3+] 2570186 342977604 /nfs/dbraw/zinc/97/76/04/342977604.db2.gz UGDSCHVVUPHIFM-UHFFFAOYSA-N 3 2 117.196 -1.131 50 0 AAAALP C[NH+]1CCN(C(=O)C[NH3+])CC1 4240492 342989306 /nfs/dbraw/zinc/98/93/06/342989306.db2.gz ANHJTNKMQWWMDJ-UHFFFAOYSA-N 2 2 157.217 -1.281 50 0 in-vitro AAAALP C[NH2+]CC[NH2+]CCO 19370437 343053226 /nfs/dbraw/zinc/05/32/26/343053226.db2.gz OVHIPFZQRQQFGQ-UHFFFAOYSA-N 2 2 118.180 -1.212 50 0 AAAALP C[N@H+](CC[NH3+])CCO 32445541 343102410 /nfs/dbraw/zinc/10/24/10/343102410.db2.gz XYJVGUKOTPNESI-UHFFFAOYSA-N 2 2 118.180 -1.131 50 0 in-vitro AAAALP C[N@@H+](CC[NH3+])CCO 32445541 343102412 /nfs/dbraw/zinc/10/24/12/343102412.db2.gz XYJVGUKOTPNESI-UHFFFAOYSA-N 2 2 118.180 -1.131 50 0 in-vitro AAAALP C[NH+](C)C[C@H]([NH3+])CO 78724884 343584483 /nfs/dbraw/zinc/58/44/83/343584483.db2.gz STUCHZYFEVRKGI-YFKPBYRVSA-N 2 2 118.180 -1.132 50 0 in-vitro AAAALP C[NH+](C)C[C@@H]([NH3+])CO 78724886 343584579 /nfs/dbraw/zinc/58/45/79/343584579.db2.gz STUCHZYFEVRKGI-RXMQYKEDSA-N 2 2 118.180 -1.132 50 0 in-vitro AAAALP C[NH+]1CCN(C(=[NH2+])NC(N)=[NH2+])CC1 96837589 343701377 /nfs/dbraw/zinc/70/13/77/343701377.db2.gz ZGISTEMQWYSJHP-UHFFFAOYSA-N 3 2 184.247 -1.348 50 0 in-vitro AAAALP C[C@H](O)[C@H]([NH3+])C[NH3+] 97100467 343701741 /nfs/dbraw/zinc/70/17/41/343701741.db2.gz HHZAHYUACNWGAQ-IUYQGCFVSA-N 2 2 104.153 -1.347 50 0 in-vitro AAAALP OCC[NH2+]CC[NH2+]CCO 19367001 351389583 /nfs/dbraw/zinc/38/95/83/351389583.db2.gz GFIWSSUBVYLTRF-UHFFFAOYSA-N 2 2 148.206 -1.850 50 0 in-vitro AAAALP OC1C[NH2+]CC[NH2+]C1 26896718 351421105 /nfs/dbraw/zinc/42/11/05/351421105.db2.gz SJLSQITZGUTOMN-UHFFFAOYSA-N 2 2 116.164 -1.460 50 0 AAAALP C[N@@H+]1C[C@H]([NH3+])[C@@H](O)C1 118455814 351726623 /nfs/dbraw/zinc/72/66/23/351726623.db2.gz CIQOTANLSZEILP-WHFBIAKZSA-N 2 2 116.164 -1.380 50 0 AAAALP C[N@H+]1C[C@H]([NH3+])[C@@H](O)C1 118455814 351726628 /nfs/dbraw/zinc/72/66/28/351726628.db2.gz CIQOTANLSZEILP-WHFBIAKZSA-N 2 2 116.164 -1.380 50 0 AAAALP [NH3+][C@@H]1C[NH2+]C[C@H](O)C1 82131281 573986602 /nfs/dbraw/zinc/98/66/02/573986602.db2.gz WJROWXQXVGJHHA-CRCLSJGQSA-N 2 2 116.164 -1.332 50 0 AAAALP [NH3+][C@@H]1C[NH2+]C[C@@H](O)C1 82131287 573989102 /nfs/dbraw/zinc/98/91/02/573989102.db2.gz WJROWXQXVGJHHA-WHFBIAKZSA-N 2 2 116.164 -1.332 50 0 AAAALP