smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[NH2+]C2(CO)CC2)cc1 159645624 538032692 /nfs/dbraw/zinc/03/26/92/538032692.db2.gz MAFCDGOJJINAIJ-UHFFFAOYSA-N 1 0 191.274 1.610 10 70 ADIERO Cc1ccsc1C[NH2+]C1(CO)CC1 159653151 538032933 /nfs/dbraw/zinc/03/29/33/538032933.db2.gz QZDZWGXPZPRKHO-UHFFFAOYSA-N 1 0 197.303 1.671 10 70 ADIERO OCC1([NH2+]CC2CCCCC2)CC1 159645842 538033619 /nfs/dbraw/zinc/03/36/19/538033619.db2.gz AHCJHROTLSTHBG-UHFFFAOYSA-N 1 0 183.295 1.681 10 70 ADIERO Cc1ccoc1C[NH2+]C1(CO)CC1 159645323 538033779 /nfs/dbraw/zinc/03/37/79/538033779.db2.gz LBGUPBMRXTXIOA-UHFFFAOYSA-N 1 0 181.235 1.203 10 70 ADIERO Cc1ccccc1C[NH2+]C1(CO)CC1 159650367 538034387 /nfs/dbraw/zinc/03/43/87/538034387.db2.gz BOMCCXMINPPRKW-UHFFFAOYSA-N 1 0 191.274 1.610 10 70 ADIERO Cc1ncsc1C[NH2+]C1(CO)CC1 159648727 538034904 /nfs/dbraw/zinc/03/49/04/538034904.db2.gz BHTCLCWNNCEYOT-UHFFFAOYSA-N 1 0 198.291 1.066 10 70 ADIERO OCC1([NH2+]Cc2ccc(F)cc2)CC1 159647305 538035378 /nfs/dbraw/zinc/03/53/78/538035378.db2.gz SWPJYYRSPROGDT-UHFFFAOYSA-N 1 0 195.237 1.440 10 70 ADIERO Cc1ccc(C[NH2+]C2(CO)CC2)nc1 159648439 538035684 /nfs/dbraw/zinc/03/56/84/538035684.db2.gz UJYFGISHYBOKNV-UHFFFAOYSA-N 1 0 192.262 1.005 10 70 ADIERO OCC1([NH2+]C[C@@H]2CC=CCC2)CC1 159647445 538035919 /nfs/dbraw/zinc/03/59/19/538035919.db2.gz HTSJFPGQYFOAPC-SNVBAGLBSA-N 1 0 181.279 1.457 10 70 ADIERO OCC1([NH2+]C[C@H]2CC=CCC2)CC1 159647592 538035993 /nfs/dbraw/zinc/03/59/93/538035993.db2.gz HTSJFPGQYFOAPC-JTQLQIEISA-N 1 0 181.279 1.457 10 70 ADIERO Cc1ccc(C[NH2+]C2(CO)CC2)s1 159647751 538036239 /nfs/dbraw/zinc/03/62/39/538036239.db2.gz FSRUPKYEDJHSKP-UHFFFAOYSA-N 1 0 197.303 1.671 10 70 ADIERO OCC1([NH2+]Cc2cccs2)CC1 159649811 538036756 /nfs/dbraw/zinc/03/67/56/538036756.db2.gz SNFXEKOEVVNBLV-UHFFFAOYSA-N 1 0 183.276 1.363 10 70 ADIERO OCC1([NH2+]Cc2cccc(O)c2)CC1 159645759 538036875 /nfs/dbraw/zinc/03/68/75/538036875.db2.gz CIHNWFLVGSZCSK-UHFFFAOYSA-N 1 0 193.246 1.007 10 70 ADIERO Cc1ccc(C[NH2+]C2(CO)CC2)o1 159646621 538037366 /nfs/dbraw/zinc/03/73/66/538037366.db2.gz QWSUGRQGSJCJEQ-UHFFFAOYSA-N 1 0 181.235 1.203 10 70 ADIERO CCn1nccc1C[NH2+][C@H]1C[C@@H]1C 160204623 538038483 /nfs/dbraw/zinc/03/84/83/538038483.db2.gz OXRVXTVIFNDZAU-WPRPVWTQSA-N 1 0 179.267 1.401 10 70 ADIERO CCn1nccc1C[NH2+][C@@H]1C[C@H]1C 160204758 538038499 /nfs/dbraw/zinc/03/84/99/538038499.db2.gz OXRVXTVIFNDZAU-PSASIEDQSA-N 1 0 179.267 1.401 10 70 ADIERO CCn1nccc1C[NH2+][C@H]1C[C@H]1C 160204893 538039723 /nfs/dbraw/zinc/03/97/23/538039723.db2.gz OXRVXTVIFNDZAU-SCZZXKLOSA-N 1 0 179.267 1.401 10 70 ADIERO OCC1([NH2+]Cc2ccsc2)CC1 159656649 538041070 /nfs/dbraw/zinc/04/10/70/538041070.db2.gz AYMKXCPBRMDLSM-UHFFFAOYSA-N 1 0 183.276 1.363 10 70 ADIERO CCn1nccc1C[NH2+][C@@H]1C[C@@H]1C 160204518 538041163 /nfs/dbraw/zinc/04/11/63/538041163.db2.gz OXRVXTVIFNDZAU-WCBMZHEXSA-N 1 0 179.267 1.401 10 70 ADIERO Cc1nn(C)cc1C[NH2+]C[C@@H]1C[C@H]1C 160139718 538042084 /nfs/dbraw/zinc/04/20/84/538042084.db2.gz MZDOIKXAQACVAT-SCZZXKLOSA-N 1 0 193.294 1.474 10 70 ADIERO CCc1ccc(C[NH2+]C2(CO)CC2)o1 159653344 538042125 /nfs/dbraw/zinc/04/21/25/538042125.db2.gz ZSCJBUSHHAWVDT-UHFFFAOYSA-N 1 0 195.262 1.457 10 70 ADIERO Cc1nn(C)cc1C[NH2+]C[C@@H]1C[C@@H]1C 160139473 538042364 /nfs/dbraw/zinc/04/23/64/538042364.db2.gz MZDOIKXAQACVAT-WPRPVWTQSA-N 1 0 193.294 1.474 10 70 ADIERO Cc1nn(C)cc1C[NH2+]C[C@H]1C[C@H]1C 160139871 538042716 /nfs/dbraw/zinc/04/27/16/538042716.db2.gz MZDOIKXAQACVAT-PSASIEDQSA-N 1 0 193.294 1.474 10 70 ADIERO Cc1nn(C)cc1C[NH2+]C[C@H]1C[C@@H]1C 160139602 538042808 /nfs/dbraw/zinc/04/28/08/538042808.db2.gz MZDOIKXAQACVAT-WCBMZHEXSA-N 1 0 193.294 1.474 10 70 ADIERO C[C@@H](O)C(C)(C)[NH2+]Cc1cccs1 160623700 538043538 /nfs/dbraw/zinc/04/35/38/538043538.db2.gz AUSBOPDWBMNCSQ-MRVPVSSYSA-N 1 0 199.319 1.997 10 70 ADIERO C[C@H](O)C(C)(C)[NH2+]Cc1ccsc1 160601094 538043670 /nfs/dbraw/zinc/04/36/70/538043670.db2.gz LXHMWGDVFLGRNG-QMMMGPOBSA-N 1 0 199.319 1.997 10 70 ADIERO Cc1ccc(C[NH2+]C(C)(C)[C@@H](C)O)o1 160608262 538043702 /nfs/dbraw/zinc/04/37/02/538043702.db2.gz RCNRXYAPSWXNGQ-SECBINFHSA-N 1 0 197.278 1.837 10 70 ADIERO C[C@H](CO)C[N@H+](C)C1CCCCC1 160392389 538043748 /nfs/dbraw/zinc/04/37/48/538043748.db2.gz WMBXTCCAYXHBDY-JTQLQIEISA-N 1 0 185.311 1.879 10 70 ADIERO C[C@H](O)C(C)(C)[NH2+]Cc1ccco1 160623829 538043772 /nfs/dbraw/zinc/04/37/72/538043772.db2.gz ZAWHUNPBKOSKQW-QMMMGPOBSA-N 1 0 183.251 1.529 10 70 ADIERO C[C@H](O)C(C)(C)[NH2+]Cc1ccncc1 160598768 538043861 /nfs/dbraw/zinc/04/38/61/538043861.db2.gz ZVDKCRQTHPYTAN-VIFPVBQESA-N 1 0 194.278 1.331 10 70 ADIERO Cc1ccoc1C[NH2+]C(C)(C)[C@H](C)O 160600180 538044141 /nfs/dbraw/zinc/04/41/41/538044141.db2.gz UYLLUDWBPRRHFG-VIFPVBQESA-N 1 0 197.278 1.837 10 70 ADIERO C[C@@H](CO)C[N@H+](C)C1CCCC1 160391992 538044238 /nfs/dbraw/zinc/04/42/38/538044238.db2.gz LYUDIAQBQRJAOQ-SECBINFHSA-N 1 0 171.284 1.489 10 70 ADIERO C[C@H](O)C(C)(C)[NH2+]Cc1ccccn1 160616757 538044928 /nfs/dbraw/zinc/04/49/28/538044928.db2.gz WKHBCDZNHZLRKZ-VIFPVBQESA-N 1 0 194.278 1.331 10 70 ADIERO C[C@@H](O)C(C)(C)[NH2+]Cc1cc[nH]c1 160615305 538044963 /nfs/dbraw/zinc/04/49/63/538044963.db2.gz BFCCIHUXWPAAQE-MRVPVSSYSA-N 1 0 182.267 1.264 10 70 ADIERO C[C@@H](O)C(C)(C)[NH2+]Cc1ccncc1 160598902 538045001 /nfs/dbraw/zinc/04/50/01/538045001.db2.gz ZVDKCRQTHPYTAN-SECBINFHSA-N 1 0 194.278 1.331 10 70 ADIERO C[C@@H](O)C(C)(C)[NH2+]Cc1cccn1C 160617148 538045139 /nfs/dbraw/zinc/04/51/39/538045139.db2.gz IRVVBIBHLGDEBL-SECBINFHSA-N 1 0 196.294 1.274 10 70 ADIERO Cc1ccc(C[NH2+]C(C)(C)[C@H](C)O)o1 160608394 538045258 /nfs/dbraw/zinc/04/52/58/538045258.db2.gz RCNRXYAPSWXNGQ-VIFPVBQESA-N 1 0 197.278 1.837 10 70 ADIERO C[C@@H](O)C(C)(C)[NH2+]Cc1cccnc1 160618474 538045307 /nfs/dbraw/zinc/04/53/07/538045307.db2.gz AASXLHUUTRWAKL-SECBINFHSA-N 1 0 194.278 1.331 10 70 ADIERO C[C@@H](O)C(C)(C)[NH2+]Cc1ccco1 160623955 538045378 /nfs/dbraw/zinc/04/53/78/538045378.db2.gz ZAWHUNPBKOSKQW-MRVPVSSYSA-N 1 0 183.251 1.529 10 70 ADIERO C[C@H](O)C(C)(C)[NH2+]Cc1cc[nH]c1 160615176 538045412 /nfs/dbraw/zinc/04/54/12/538045412.db2.gz BFCCIHUXWPAAQE-QMMMGPOBSA-N 1 0 182.267 1.264 10 70 ADIERO C[C@H](O)C(C)(C)[NH2+]Cc1cccs1 160623553 538045571 /nfs/dbraw/zinc/04/55/71/538045571.db2.gz AUSBOPDWBMNCSQ-QMMMGPOBSA-N 1 0 199.319 1.997 10 70 ADIERO C[C@@H](O)C(C)(C)[NH2+]Cc1ccccn1 160616879 538045614 /nfs/dbraw/zinc/04/56/14/538045614.db2.gz WKHBCDZNHZLRKZ-SECBINFHSA-N 1 0 194.278 1.331 10 70 ADIERO C[C@@H](O)C(C)(C)[NH2+]Cc1ccsc1 160601183 538045852 /nfs/dbraw/zinc/04/58/52/538045852.db2.gz LXHMWGDVFLGRNG-MRVPVSSYSA-N 1 0 199.319 1.997 10 70 ADIERO C[C@H](O)C(C)(C)[NH2+]Cc1cccn1C 160617024 538046318 /nfs/dbraw/zinc/04/63/18/538046318.db2.gz IRVVBIBHLGDEBL-VIFPVBQESA-N 1 0 196.294 1.274 10 70 ADIERO C[C@H](CO)C[N@H+](C)C1CCCC1 160391856 538046387 /nfs/dbraw/zinc/04/63/87/538046387.db2.gz LYUDIAQBQRJAOQ-VIFPVBQESA-N 1 0 171.284 1.489 10 70 ADIERO Cc1ccoc1C[NH2+]C(C)(C)[C@@H](C)O 160600058 538046648 /nfs/dbraw/zinc/04/66/48/538046648.db2.gz UYLLUDWBPRRHFG-SECBINFHSA-N 1 0 197.278 1.837 10 70 ADIERO C[C@@H](CO)C[N@H+](C)C1CCCCC1 160392528 538046694 /nfs/dbraw/zinc/04/66/94/538046694.db2.gz WMBXTCCAYXHBDY-SNVBAGLBSA-N 1 0 185.311 1.879 10 70 ADIERO C[C@H](O)C(C)(C)[NH2+]Cc1cccnc1 160618338 538046722 /nfs/dbraw/zinc/04/67/22/538046722.db2.gz AASXLHUUTRWAKL-VIFPVBQESA-N 1 0 194.278 1.331 10 70 ADIERO C[C@H](CO)[C@@H](C)[NH2+]Cc1ccn(C)c1 160686385 538047832 /nfs/dbraw/zinc/04/78/32/538047832.db2.gz SFVGHCGEYUVXHR-NXEZZACHSA-N 1 0 196.294 1.132 10 70 ADIERO C[C@H]([NH2+]Cc1ccn(C)c1)[C@@H](C)CO 160686522 538048293 /nfs/dbraw/zinc/04/82/93/538048293.db2.gz SFVGHCGEYUVXHR-UWVGGRQHSA-N 1 0 196.294 1.132 10 70 ADIERO CC1CCC(C[NH2+]C2(CO)CC2)CC1 160709846 538048349 /nfs/dbraw/zinc/04/83/49/538048349.db2.gz PNLPKYNLEIOQTQ-UHFFFAOYSA-N 1 0 197.322 1.927 10 70 ADIERO C[C@@H](CO)[C@@H](C)[NH2+]Cc1ccn(C)c1 160686262 538049923 /nfs/dbraw/zinc/04/99/23/538049923.db2.gz SFVGHCGEYUVXHR-VHSXEESVSA-N 1 0 196.294 1.132 10 70 ADIERO C[C@@H](O)C(C)(C)[NH2+]Cc1ccn(C)c1 160692453 538050200 /nfs/dbraw/zinc/05/02/00/538050200.db2.gz DXNCFQNQESDMDQ-SECBINFHSA-N 1 0 196.294 1.274 10 70 ADIERO C[C@H](O)C(C)(C)[NH2+]Cc1ccn(C)c1 160692312 538050484 /nfs/dbraw/zinc/05/04/84/538050484.db2.gz DXNCFQNQESDMDQ-VIFPVBQESA-N 1 0 196.294 1.274 10 70 ADIERO CC(C)C[NH2+]C(C)(C)CCO 161060824 538054318 /nfs/dbraw/zinc/05/43/18/538054318.db2.gz GHGRRCMXKKRFQW-UHFFFAOYSA-N 1 0 159.273 1.393 10 70 ADIERO C[C@H](CO)[C@H](C)[NH2+]Cc1ccn(C)c1 160686640 538051661 /nfs/dbraw/zinc/05/16/61/538051661.db2.gz SFVGHCGEYUVXHR-ZJUUUORDSA-N 1 0 196.294 1.132 10 70 ADIERO CC[N@@H+](CC1CC1)C[C@@H](C)CO 160949010 538052362 /nfs/dbraw/zinc/05/23/62/538052362.db2.gz ASUQLBHLTNUIQW-SECBINFHSA-N 1 0 171.284 1.347 10 70 ADIERO CC(C)[C@@H](C)[N@H+](C)C[C@@H](C)CO 160910678 538052425 /nfs/dbraw/zinc/05/24/25/538052425.db2.gz BAFLZAOTNNVENR-NXEZZACHSA-N 1 0 173.300 1.591 10 70 ADIERO CC[C@H]1CCC[N@H+](C[C@@H](C)CO)C1 160910510 538052473 /nfs/dbraw/zinc/05/24/73/538052473.db2.gz LZCZGDXVIBAKEE-MNOVXSKESA-N 1 0 185.311 1.737 10 70 ADIERO C[C@H](CO)C[N@H+](C)[C@@H](C)C1CC1 160910978 538052584 /nfs/dbraw/zinc/05/25/84/538052584.db2.gz CEOJARYAGGSKEG-IUCAKERBSA-N 1 0 171.284 1.345 10 70 ADIERO CC[C@H](C)C[N@H+](CC)C[C@@H](C)CO 160964900 538052688 /nfs/dbraw/zinc/05/26/88/538052688.db2.gz QIWKYTGYWFNRBJ-WDEREUQCSA-N 1 0 187.327 1.983 10 70 ADIERO C[C@H](CO)C[N@H+](C)[C@@H]1CCSC1 160974417 538052727 /nfs/dbraw/zinc/05/27/27/538052727.db2.gz WDVDOHVQTADGND-DTWKUNHWSA-N 1 0 189.324 1.052 10 70 ADIERO CC[C@@H]1CCC[N@@H+]1C[C@@H](C)CO 160939792 538052826 /nfs/dbraw/zinc/05/28/26/538052826.db2.gz FOITVSPZGPKOAN-NXEZZACHSA-N 1 0 171.284 1.489 10 70 ADIERO CCC[N@H+](C[C@@H](C)CO)C1CC1 160942990 538053080 /nfs/dbraw/zinc/05/30/80/538053080.db2.gz ZMISQMONDYDGRC-SECBINFHSA-N 1 0 171.284 1.489 10 70 ADIERO CC[N@H+](C[C@H](C)CO)C1CCCC1 160923936 538053128 /nfs/dbraw/zinc/05/31/28/538053128.db2.gz FIJJGUDPKJJPMG-JTQLQIEISA-N 1 0 185.311 1.879 10 70 ADIERO CC[C@H](C)[N@H+](C)C[C@@H](C)CO 160971567 538053170 /nfs/dbraw/zinc/05/31/70/538053170.db2.gz ILMQJULBVVIPFR-BDAKNGLRSA-N 1 0 159.273 1.345 10 70 ADIERO Cc1ccc(C[N@@H+](C)C[C@H](C)CO)o1 160911925 538053277 /nfs/dbraw/zinc/05/32/77/538053277.db2.gz ZMSAQQXHQZPLJQ-VIFPVBQESA-N 1 0 197.278 1.648 10 70 ADIERO CC[N@H+](C[C@H](C)CO)C1CC1 160918608 538053352 /nfs/dbraw/zinc/05/33/52/538053352.db2.gz LOXGUWBMHVGZIQ-QMMMGPOBSA-N 1 0 157.257 1.099 10 70 ADIERO C[C@@H](CO)C[N@H+](C)CC(C)(C)C 160938412 538053395 /nfs/dbraw/zinc/05/33/95/538053395.db2.gz DIOKKFVGEDSPAG-SECBINFHSA-N 1 0 173.300 1.593 10 70 ADIERO CCC1CC[NH+](C[C@H](C)CO)CC1 160927146 538053416 /nfs/dbraw/zinc/05/34/16/538053416.db2.gz TVCPHDFERNTILG-JTQLQIEISA-N 1 0 185.311 1.737 10 70 ADIERO CC(C)C[NH2+][C@H](C)[C@@H](C)CO 161060044 538053427 /nfs/dbraw/zinc/05/34/27/538053427.db2.gz QMJNKFNQBUHEME-DTWKUNHWSA-N 1 0 159.273 1.249 10 70 ADIERO CC(C)C[NH2+][C@H](C)[C@H](C)CO 161060340 538053471 /nfs/dbraw/zinc/05/34/71/538053471.db2.gz QMJNKFNQBUHEME-RKDXNWHRSA-N 1 0 159.273 1.249 10 70 ADIERO CC(C)[C@@H]1CCC[N@H+]1C[C@@H](C)CO 160931533 538053519 /nfs/dbraw/zinc/05/35/19/538053519.db2.gz PFSPCNMHBQLZCB-MNOVXSKESA-N 1 0 185.311 1.735 10 70 ADIERO C[C@H]([N@@H+](C)C[C@@H](C)CO)C(C)(C)C 160917483 538053606 /nfs/dbraw/zinc/05/36/06/538053606.db2.gz CEQNLXTZKFYWPK-ZJUUUORDSA-N 1 0 187.327 1.981 10 70 ADIERO CC(C)[C@H]1CC[N@@H+](C[C@@H](C)CO)C1 160966065 538053670 /nfs/dbraw/zinc/05/36/70/538053670.db2.gz JQMZWDBFGFHFOU-MNOVXSKESA-N 1 0 185.311 1.593 10 70 ADIERO CC[N@H+](C[C@@H](C)CO)C1CC1 160918498 538053702 /nfs/dbraw/zinc/05/37/02/538053702.db2.gz LOXGUWBMHVGZIQ-MRVPVSSYSA-N 1 0 157.257 1.099 10 70 ADIERO C[C@@H](CO)C[N@H+](C)[C@@H]1CCSC1 160974540 538053720 /nfs/dbraw/zinc/05/37/20/538053720.db2.gz WDVDOHVQTADGND-RKDXNWHRSA-N 1 0 189.324 1.052 10 70 ADIERO C[C@@H](CO)C[N@H+](C)Cc1ccco1 160907838 538053772 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197.278 1.648 10 70 ADIERO C[C@H](CO)C[N@H+](C)Cc1ccsc1 160915468 538054332 /nfs/dbraw/zinc/05/43/32/538054332.db2.gz ZSBCVSZOSNCFMY-VIFPVBQESA-N 1 0 199.319 1.808 10 70 ADIERO CCC(C)(C)[N@H+](C)C[C@H](C)CO 160972135 538054561 /nfs/dbraw/zinc/05/45/61/538054561.db2.gz RYKSKCNPIGIPPI-VIFPVBQESA-N 1 0 173.300 1.735 10 70 ADIERO CC[N@@H+](CC1CC1)C[C@H](C)CO 160949144 538054578 /nfs/dbraw/zinc/05/45/78/538054578.db2.gz ASUQLBHLTNUIQW-VIFPVBQESA-N 1 0 171.284 1.347 10 70 ADIERO C[C@@H](CO)C[N@H+](C)Cc1ccoc1 160929963 538054744 /nfs/dbraw/zinc/05/47/44/538054744.db2.gz NAYRITIAYAPCFD-SECBINFHSA-N 1 0 183.251 1.340 10 70 ADIERO CCC(C)(C)[N@H+](C)C[C@@H](C)CO 160971996 538054809 /nfs/dbraw/zinc/05/48/09/538054809.db2.gz RYKSKCNPIGIPPI-SECBINFHSA-N 1 0 173.300 1.735 10 70 ADIERO CC(C)[C@H](C)[N@H+](C)C[C@@H](C)CO 160910778 538055012 /nfs/dbraw/zinc/05/50/12/538055012.db2.gz BAFLZAOTNNVENR-ZJUUUORDSA-N 1 0 173.300 1.591 10 70 ADIERO C[C@@H](CO)C[N@H+](C)Cc1ccsc1 160915574 538055029 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