smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#[N+]C[C@H]1CCCS1(=O)=O 259378335 573215966 /nfs/dbraw/zinc/21/59/66/573215966.db2.gz GYMOFRXQORWPER-ZCFIWIBFSA-N 1 0 159.210 0.483 10 50 ACGERO C#[N+]C[C@@H]1CCCS1(=O)=O 259378329 573218580 /nfs/dbraw/zinc/21/85/80/573218580.db2.gz GYMOFRXQORWPER-LURJTMIESA-N 1 0 159.210 0.483 10 50 ACGERO C#[N+][C@@H](Cc1c[nH]cn1)C(=O)OCC 259528271 573608243 /nfs/dbraw/zinc/60/82/43/573608243.db2.gz DZFPDBUPPMEXRX-QMMMGPOBSA-N 1 0 193.206 0.803 10 50 ACGERO C#[N+][C@H](Cc1c[nH]cn1)C(=O)OCC 259528269 573611958 /nfs/dbraw/zinc/61/19/58/573611958.db2.gz DZFPDBUPPMEXRX-MRVPVSSYSA-N 1 0 193.206 0.803 10 50 ACGERO C#[N+]CCC(C#N)C(=O)OC 259535110 573630745 /nfs/dbraw/zinc/63/07/45/573630745.db2.gz FQWMMRAUZMIUKO-ZCFIWIBFSA-N 1 0 152.153 0.609 10 50 ACGERO C#[N+][C@@H]1NC(C)=C(C(=O)OC)S1 259539994 573645458 /nfs/dbraw/zinc/64/54/58/573645458.db2.gz GEAFCUOPEKPFFR-SSDOTTSWSA-N 1 0 184.220 0.930 10 50 ACGERO C#[N+][C@H]1NC(C)=C(C(=O)OC)S1 259539998 573646926 /nfs/dbraw/zinc/64/69/26/573646926.db2.gz GEAFCUOPEKPFFR-ZETCQYMHSA-N 1 0 184.220 0.930 10 50 ACGERO C#[N+]C[C@H]1CCS(=O)(=O)C1 259295783 574042916 /nfs/dbraw/zinc/04/29/16/574042916.db2.gz BCPSJUBBPONXLN-ZCFIWIBFSA-N 1 0 159.210 0.340 10 50 ACGERO C#[N+]C[C@@H]1CCCCS1(=O)=O 259300209 574046880 /nfs/dbraw/zinc/04/68/80/574046880.db2.gz BNPKRWMPOCZIEP-ZETCQYMHSA-N 1 0 173.237 0.873 10 50 ACGERO C#[N+]C[C@H]1CCCCS1(=O)=O 259300205 574047040 /nfs/dbraw/zinc/04/70/40/574047040.db2.gz BNPKRWMPOCZIEP-SSDOTTSWSA-N 1 0 173.237 0.873 10 50 ACGERO C[N+](C)(C)CCOCCCl 1854631 717090642 /nfs/dbraw/zinc/09/06/42/717090642.db2.gz OGQRKWZQPRDYJS-UHFFFAOYSA-N 1 0 166.672 0.948 10 50 ACGERO C[N+](C)(C)CCOC(=O)CCl 1998758 717091660 /nfs/dbraw/zinc/09/16/60/717091660.db2.gz ZIVCANCSXUNYHM-UHFFFAOYSA-N 1 0 180.655 0.475 10 50 ACGERO C[N+](C)(CCO)CCCl 2015306 717093046 /nfs/dbraw/zinc/09/30/46/717093046.db2.gz NPHFRPDJFOLQMF-UHFFFAOYSA-N 1 0 152.645 0.294 10 50 ACGERO C[N+]1(C)CCC(N)=C(C#N)C1 5003725 717098387 /nfs/dbraw/zinc/09/83/87/717098387.db2.gz RHMOFUMKUAMQFW-UHFFFAOYSA-N 1 0 152.221 0.203 10 50 ACGERO C=C(C#N)C[N+](C)(C)C 5377499 717099415 /nfs/dbraw/zinc/09/94/15/717099415.db2.gz SEFFRGCTRUVVFH-UHFFFAOYSA-N 1 0 125.195 0.772 10 50 ACGERO C[N+]1(CCCl)CC1 5764724 717101767 /nfs/dbraw/zinc/10/17/67/717101767.db2.gz LWMDBBLXXQCZLB-UHFFFAOYSA-N 1 0 120.603 0.685 10 50 ACGERO C[N+](C)(C)C[C@H](Cl)CO 6068132 717103392 /nfs/dbraw/zinc/10/33/92/717103392.db2.gz TZBNLZYXRYVMNK-LURJTMIESA-N 1 0 152.645 0.292 10 50 ACGERO C[N+](C)(C)C[C@@H](Cl)CO 6068146 717103434 /nfs/dbraw/zinc/10/34/34/717103434.db2.gz TZBNLZYXRYVMNK-ZCFIWIBFSA-N 1 0 152.645 0.292 10 50 ACGERO C=CC[N+](C)(C)C[C@@H](O)CCl 6068202 717103563 /nfs/dbraw/zinc/10/35/63/717103563.db2.gz FGJYHLJCGCUKHQ-QMMMGPOBSA-N 1 0 178.683 0.849 10 50 ACGERO C=CC[N+](C)(C)C[C@H](O)CCl 6068201 717103798 /nfs/dbraw/zinc/10/37/98/717103798.db2.gz FGJYHLJCGCUKHQ-MRVPVSSYSA-N 1 0 178.683 0.849 10 50 ACGERO C[C@H](O)[C@H](Cl)[N+](C)(C)C 34173890 717123822 /nfs/dbraw/zinc/12/38/22/717123822.db2.gz QIDGSSPMTFDSKP-NTSWFWBYSA-N 1 0 152.645 0.638 10 50 ACGERO C[C@@H](O)[C@@H](Cl)[N+](C)(C)C 34173893 717123981 /nfs/dbraw/zinc/12/39/81/717123981.db2.gz QIDGSSPMTFDSKP-RITPCOANSA-N 1 0 152.645 0.638 10 50 ACGERO C[C@@H](O)[C@H](Cl)[N+](C)(C)C 34173891 717124153 /nfs/dbraw/zinc/12/41/53/717124153.db2.gz QIDGSSPMTFDSKP-PHDIDXHHSA-N 1 0 152.645 0.638 10 50 ACGERO C[N+](C)(C)CCl 34087536 717124257 /nfs/dbraw/zinc/12/42/57/717124257.db2.gz MEWFPYXXOQXVFD-UHFFFAOYSA-N 1 0 108.592 0.889 10 50 ACGERO C[C@H](O)[C@@H](Cl)[N+](C)(C)C 34173892 717124326 /nfs/dbraw/zinc/12/43/26/717124326.db2.gz QIDGSSPMTFDSKP-WDSKDSINSA-N 1 0 152.645 0.638 10 50 ACGERO C[N+](C)(C)CC(=O)CCl 59581161 717131630 /nfs/dbraw/zinc/13/16/30/717131630.db2.gz VMWFFCHYSWNGMR-UHFFFAOYSA-N 1 0 150.629 0.501 10 50 ACGERO CC[N+](C)(C)C[C@H](O)CCl 78684945 717135329 /nfs/dbraw/zinc/13/53/29/717135329.db2.gz ABNOZGPWQRCAPV-SSDOTTSWSA-N 1 0 166.672 0.682 10 50 ACGERO CC[N+](C)(C)C[C@@H](O)CCl 78684950 717135470 /nfs/dbraw/zinc/13/54/70/717135470.db2.gz ABNOZGPWQRCAPV-ZETCQYMHSA-N 1 0 166.672 0.682 10 50 ACGERO C[C@H](O)[N+](C)(C)CCl 165396632 717154455 /nfs/dbraw/zinc/15/44/55/717154455.db2.gz TZPVYIKNODGADT-YFKPBYRVSA-N 1 0 138.618 0.597 10 50 ACGERO C[C@@H](O)[N+](C)(C)CCl 165396498 717154664 /nfs/dbraw/zinc/15/46/64/717154664.db2.gz TZPVYIKNODGADT-RXMQYKEDSA-N 1 0 138.618 0.597 10 50 ACGERO C[N+](C)(C)COCCl 238484701 717161825 /nfs/dbraw/zinc/16/18/25/717161825.db2.gz JNJSVAYQONGXOJ-UHFFFAOYSA-N 1 0 138.618 0.863 10 50 ACGERO C[N+](C)(C)[C@@H](Cl)CO 238485567 717161877 /nfs/dbraw/zinc/16/18/77/717161877.db2.gz OTOVZWJHOULPON-RXMQYKEDSA-N 1 0 138.618 0.250 10 50 ACGERO C[N+]1(C)CCN(CCCl)C(=O)C1 584644112 717184738 /nfs/dbraw/zinc/18/47/38/717184738.db2.gz UYIPSNLZQWDCCN-UHFFFAOYSA-N 1 0 191.682 0.144 10 50 ACGERO C[N+](C)(C)/C=C\C#N 585138909 717184953 /nfs/dbraw/zinc/18/49/53/717184953.db2.gz WODUYJJMWIIXDU-XQRVVYSFSA-N 1 0 111.168 0.730 10 50 ACGERO C#[N+]CCC(C#N)C(=O)OC 259535109 573629556 /nfs/dbraw/zinc/62/95/56/573629556.db2.gz FQWMMRAUZMIUKO-LURJTMIESA-N 1 0 152.153 0.609 10 50 ACGERO C#[N+]CC[C@H](C(=O)OC)C(=O)OCC 259622149 573807761 /nfs/dbraw/zinc/80/77/61/573807761.db2.gz NOSXAKAHEVQUNS-SSDOTTSWSA-N 1 0 199.206 0.648 10 50 ACGERO C#[N+]CC(=O)NC1CC1 216712996 538192564 /nfs/dbraw/zinc/19/25/64/538192564.db2.gz PQUMXGPRVAGMQV-UHFFFAOYSA-N 1 0 124.143 0.184 10 50 ACGERO C#[N+]CC[C@@H](C(=O)OC)C(=O)OCC 259622151 573809946 /nfs/dbraw/zinc/80/99/46/573809946.db2.gz NOSXAKAHEVQUNS-ZETCQYMHSA-N 1 0 199.206 0.648 10 50 ACGERO C#[N+]C[C@@H]1CCS(=O)(=O)C1 259295781 574041793 /nfs/dbraw/zinc/04/17/93/574041793.db2.gz BCPSJUBBPONXLN-LURJTMIESA-N 1 0 159.210 0.340 10 50 ACGERO