smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[C@@H](C)N(C)CC[N+](=O)[O-] 930526914 674053483 /nfs/dbraw/zinc/05/34/83/674053483.db2.gz UIBNKDJEYFHZNZ-SECBINFHSA-N 0 3 188.271 1.774 20 5 ADBDHN CCCC[C@H](C)N(C)CC[N+](=O)[O-] 930526915 674052887 /nfs/dbraw/zinc/05/28/87/674052887.db2.gz UIBNKDJEYFHZNZ-VIFPVBQESA-N 0 3 188.271 1.774 20 5 ADBDHN CCN(CCC1CC1)CC[N+](=O)[O-] 1333342940 1170322288 /nfs/dbraw/zinc/32/22/88/1170322288.db2.gz SIETVBFTPRQVOS-UHFFFAOYSA-N 0 3 186.255 1.385 20 5 ADBDHN CC1(C)C(NCC[N+](=O)[O-])C1(C)C 1353328475 1170536845 /nfs/dbraw/zinc/53/68/45/1170536845.db2.gz NPJARFNNMMBJPD-UHFFFAOYSA-N 0 3 186.255 1.287 20 5 ADBDHN CN(CC[N+](=O)[O-])C1CCCC1 307976542 572328146 /nfs/dbraw/zinc/32/81/46/572328146.db2.gz LPGLLECNHYEJML-UHFFFAOYSA-N 0 3 172.228 1.138 20 5 ADBDHN CC[C@H]1CCCN(CC[N+](=O)[O-])C1 308240032 573057138 /nfs/dbraw/zinc/05/71/38/573057138.db2.gz SFWZMGONMDAUDJ-VIFPVBQESA-N 0 3 186.255 1.385 20 5 ADBDHN C[C@@H](N(C)CC[N+](=O)[O-])C1(C)CC1 308345235 573336180 /nfs/dbraw/zinc/33/61/80/573336180.db2.gz UVJISPPDBGHYGQ-MRVPVSSYSA-N 0 3 186.255 1.384 20 5 ADBDHN CCC[C@@H](C)NCC[N+](=O)[O-] 899860937 582563891 /nfs/dbraw/zinc/56/38/91/582563891.db2.gz VWQGAYXTOAJPIF-SSDOTTSWSA-N 0 3 160.217 1.041 20 5 ADBDHN CC(C)CC[C@@H](C)NCC[N+](=O)[O-] 899859611 582563945 /nfs/dbraw/zinc/56/39/45/582563945.db2.gz LFHMEOJQADQQSX-SECBINFHSA-N 0 3 188.271 1.677 20 5 ADBDHN CCC[C@H](C)NCC[N+](=O)[O-] 899861072 582563301 /nfs/dbraw/zinc/56/33/01/582563301.db2.gz VWQGAYXTOAJPIF-ZETCQYMHSA-N 0 3 160.217 1.041 20 5 ADBDHN CC(C)CC[C@H](C)NCC[N+](=O)[O-] 899859612 582563675 /nfs/dbraw/zinc/56/36/75/582563675.db2.gz LFHMEOJQADQQSX-VIFPVBQESA-N 0 3 188.271 1.677 20 5 ADBDHN CCCCC[C@@H](C)NCC[N+](=O)[O-] 899856991 582564442 /nfs/dbraw/zinc/56/44/42/582564442.db2.gz ZYWUBCQWYNNLFW-SECBINFHSA-N 0 3 188.271 1.822 20 5 ADBDHN CCCCC[C@H](C)NCC[N+](=O)[O-] 899856992 582564590 /nfs/dbraw/zinc/56/45/90/582564590.db2.gz ZYWUBCQWYNNLFW-VIFPVBQESA-N 0 3 188.271 1.822 20 5 ADBDHN C[C@@H](Cc1ccco1)NCC[N+](=O)[O-] 905033764 582641273 /nfs/dbraw/zinc/64/12/73/582641273.db2.gz HXBVTLOSCLGJDD-QMMMGPOBSA-N 0 3 198.222 1.077 20 5 ADBDHN C[C@H](Cc1ccco1)NCC[N+](=O)[O-] 905033763 582641407 /nfs/dbraw/zinc/64/14/07/582641407.db2.gz HXBVTLOSCLGJDD-MRVPVSSYSA-N 0 3 198.222 1.077 20 5 ADBDHN CC(C)C1(CNCC[N+](=O)[O-])CC1 905157723 582642687 /nfs/dbraw/zinc/64/26/87/582642687.db2.gz ANWNRPQKQBOHPK-UHFFFAOYSA-N 0 3 186.255 1.289 20 5 ADBDHN CCC1(CNCC[N+](=O)[O-])CC1 905153495 582642930 /nfs/dbraw/zinc/64/29/30/582642930.db2.gz KIAVIYVOPMJHQK-UHFFFAOYSA-N 0 3 172.228 1.043 20 5 ADBDHN O=[N+]([O-])CCNCCC1CCC1 905158789 582643191 /nfs/dbraw/zinc/64/31/91/582643191.db2.gz INLAPHJTIOJARP-UHFFFAOYSA-N 0 3 172.228 1.043 20 5 ADBDHN O=[N+]([O-])CCNCC1(C2CC2)CC1 905179014 582643471 /nfs/dbraw/zinc/64/34/71/582643471.db2.gz GAMNQBXTLYQPMM-UHFFFAOYSA-N 0 3 184.239 1.043 20 5 ADBDHN CCC[C@@H]1C[C@H]1NCC[N+](=O)[O-] 905147531 582644032 /nfs/dbraw/zinc/64/40/32/582644032.db2.gz XOJGNFMQDMRGHW-HTQZYQBOSA-N 0 3 172.228 1.041 20 5 ADBDHN O=[N+]([O-])CCN[C@H]1CCC(F)(F)C1 905166857 582644244 /nfs/dbraw/zinc/64/42/44/582644244.db2.gz RRTIZPKOWZXDJS-LURJTMIESA-N 0 3 194.181 1.041 20 5 ADBDHN CCCC1(CNCC[N+](=O)[O-])CC1 905164300 582644434 /nfs/dbraw/zinc/64/44/34/582644434.db2.gz AQWPSLMKSALSDD-UHFFFAOYSA-N 0 3 186.255 1.433 20 5 ADBDHN O=[N+]([O-])CCN[C@@H]1CCC(F)(F)C1 905166862 582644759 /nfs/dbraw/zinc/64/47/59/582644759.db2.gz RRTIZPKOWZXDJS-ZCFIWIBFSA-N 0 3 194.181 1.041 20 5 ADBDHN CC1(C)CC(CNCC[N+](=O)[O-])C1 905231133 582645068 /nfs/dbraw/zinc/64/50/68/582645068.db2.gz PLSCNRSFRQHZTR-UHFFFAOYSA-N 0 3 186.255 1.289 20 5 ADBDHN C[C@@H](CCC1CC1)NCC[N+](=O)[O-] 905214436 582645186 /nfs/dbraw/zinc/64/51/86/582645186.db2.gz HJQYXPAJESRDTH-QMMMGPOBSA-N 0 3 186.255 1.431 20 5 ADBDHN C[C@H](CCC1CC1)NCC[N+](=O)[O-] 905214435 582645492 /nfs/dbraw/zinc/64/54/92/582645492.db2.gz HJQYXPAJESRDTH-MRVPVSSYSA-N 0 3 186.255 1.431 20 5 ADBDHN CCC(C)(C)CNCC[N+](=O)[O-] 905235325 582645800 /nfs/dbraw/zinc/64/58/00/582645800.db2.gz YLRRLSLCFNDQKI-UHFFFAOYSA-N 0 3 174.244 1.289 20 5 ADBDHN O=[N+]([O-])CCNC[C@@H]1C[C@H]1C1CCC1 905292555 582645937 /nfs/dbraw/zinc/64/59/37/582645937.db2.gz WGFRWARMYBIXGJ-UWVGGRQHSA-N 0 3 198.266 1.289 20 5 ADBDHN O=[N+]([O-])CCNCC1=CCCCC1 905273130 582646527 /nfs/dbraw/zinc/64/65/27/582646527.db2.gz KAHULYUGINCAOZ-UHFFFAOYSA-N 0 3 184.239 1.353 20 5 ADBDHN CC(C)[C@]1(C)C[C@@H]1NCC[N+](=O)[O-] 905284595 582646794 /nfs/dbraw/zinc/64/67/94/582646794.db2.gz NNNWVPRBMQYJFI-IUCAKERBSA-N 0 3 186.255 1.287 20 5 ADBDHN CC(C)[C@]1(C)C[C@H]1NCC[N+](=O)[O-] 905284593 582646871 /nfs/dbraw/zinc/64/68/71/582646871.db2.gz NNNWVPRBMQYJFI-BDAKNGLRSA-N 0 3 186.255 1.287 20 5 ADBDHN CC(C)[C@@H]1C[C@H]1CNCC[N+](=O)[O-] 905278119 582647089 /nfs/dbraw/zinc/64/70/89/582647089.db2.gz FSVAPKMCYWKKJE-IUCAKERBSA-N 0 3 186.255 1.145 20 5 ADBDHN CC(C)[C@@]1(C)C[C@@H]1NCC[N+](=O)[O-] 905284594 582647193 /nfs/dbraw/zinc/64/71/93/582647193.db2.gz NNNWVPRBMQYJFI-DTWKUNHWSA-N 0 3 186.255 1.287 20 5 ADBDHN CC(C)[C@@]1(C)C[C@H]1NCC[N+](=O)[O-] 905284596 582647281 /nfs/dbraw/zinc/64/72/81/582647281.db2.gz NNNWVPRBMQYJFI-RKDXNWHRSA-N 0 3 186.255 1.287 20 5 ADBDHN CC(C)C[C@@H]1C[C@H]1NCC[N+](=O)[O-] 905285788 582647317 /nfs/dbraw/zinc/64/73/17/582647317.db2.gz VRZBTORKTBXNBS-RKDXNWHRSA-N 0 3 186.255 1.287 20 5 ADBDHN O=[N+]([O-])CCNCCCc1ccco1 905380210 582647590 /nfs/dbraw/zinc/64/75/90/582647590.db2.gz HVGFZMLKZKZFGG-UHFFFAOYSA-N 0 3 198.222 1.079 20 5 ADBDHN O=[N+]([O-])CCN1CCC[C@H]2CCC[C@@H]21 791054250 582911411 /nfs/dbraw/zinc/91/14/11/582911411.db2.gz YXQQOSFCUIZETL-ZJUUUORDSA-N 0 3 198.266 1.528 20 5 ADBDHN O=[N+]([O-])CCN1CCC[C@@H]2CCC[C@H]21 791054248 582911469 /nfs/dbraw/zinc/91/14/69/582911469.db2.gz YXQQOSFCUIZETL-VHSXEESVSA-N 0 3 198.266 1.528 20 5 ADBDHN O=[N+]([O-])CCN1CCC[C@@H]2CCC[C@@H]21 791054246 582911519 /nfs/dbraw/zinc/91/15/19/582911519.db2.gz YXQQOSFCUIZETL-UWVGGRQHSA-N 0 3 198.266 1.528 20 5 ADBDHN CN(CC[N+](=O)[O-])C(C1CC1)C1CC1 791053656 582911809 /nfs/dbraw/zinc/91/18/09/582911809.db2.gz VFWCJLOIKTVORE-UHFFFAOYSA-N 0 3 198.266 1.384 20 5 ADBDHN O=[N+]([O-])CCN1CCC[C@H]2CCC[C@H]21 791054244 582912173 /nfs/dbraw/zinc/91/21/73/582912173.db2.gz YXQQOSFCUIZETL-NXEZZACHSA-N 0 3 198.266 1.528 20 5 ADBDHN Cc1c(CN)cc(F)cc1[N+](=O)[O-] 82635545 343608628 /nfs/dbraw/zinc/60/86/28/343608628.db2.gz RGTJHWPHEUAGRK-UHFFFAOYSA-N 0 3 184.170 1.501 20 5 ADBDHN NCc1cc([N+](=O)[O-])cc(F)c1F 82636066 169220625 /nfs/dbraw/zinc/22/06/25/169220625.db2.gz QFWCDGUISNVXGE-UHFFFAOYSA-N 0 3 188.133 1.332 20 5 ADBDHN NCc1cccc([N+](=O)[O-])c1F 226171348 169224884 /nfs/dbraw/zinc/22/48/84/169224884.db2.gz FTAJZDNAYOSQMO-UHFFFAOYSA-N 0 3 170.143 1.193 20 5 ADBDHN N[C@@H]1CCNc2ccc([N+](=O)[O-])cc21 68575585 169253890 /nfs/dbraw/zinc/25/38/90/169253890.db2.gz MCPGWUALRHBYRT-MRVPVSSYSA-N 0 3 193.206 1.410 20 5 ADBDHN N[C@@H]1CCNc2cc([N+](=O)[O-])ccc21 68575583 169254677 /nfs/dbraw/zinc/25/46/77/169254677.db2.gz QEMNRXNTKYILFK-MRVPVSSYSA-N 0 3 193.206 1.410 20 5 ADBDHN N[C@H]1CCNc2ccc([N+](=O)[O-])cc21 68575587 169274106 /nfs/dbraw/zinc/27/41/06/169274106.db2.gz MCPGWUALRHBYRT-QMMMGPOBSA-N 0 3 193.206 1.410 20 5 ADBDHN N[C@H]1CCNc2cc([N+](=O)[O-])ccc21 68575580 169275241 /nfs/dbraw/zinc/27/52/41/169275241.db2.gz QEMNRXNTKYILFK-QMMMGPOBSA-N 0 3 193.206 1.410 20 5 ADBDHN O=[N+]([O-])c1ccc2c(c1)CNCCO2 138469162 204020982 /nfs/dbraw/zinc/02/09/82/204020982.db2.gz XLSJIONOSGAQDN-UHFFFAOYSA-N 0 3 194.190 1.077 20 5 in-vitro ADBDHN N[C@@H](CF)c1ccc([N+](=O)[O-])cc1 139542539 343995302 /nfs/dbraw/zinc/99/53/02/343995302.db2.gz JUSJHQQEUFCBHZ-QMMMGPOBSA-N 0 3 184.170 1.564 20 5 ADBDHN N[C@H](CF)c1ccc([N+](=O)[O-])cc1 139542392 343995318 /nfs/dbraw/zinc/99/53/18/343995318.db2.gz JUSJHQQEUFCBHZ-MRVPVSSYSA-N 0 3 184.170 1.564 20 5 ADBDHN C[C@@H]1CCCCN1CC[N+](=O)[O-] 306540413 345414612 /nfs/dbraw/zinc/41/46/12/345414612.db2.gz WFVZMHRHPCAYSC-MRVPVSSYSA-N 0 3 172.228 1.138 20 5 ADBDHN C[C@H]1CCCCN1CC[N+](=O)[O-] 306540414 345414895 /nfs/dbraw/zinc/41/48/95/345414895.db2.gz WFVZMHRHPCAYSC-QMMMGPOBSA-N 0 3 172.228 1.138 20 5 ADBDHN C[C@H](N(C)CC[N+](=O)[O-])C1(C)CC1 308345236 573334856 /nfs/dbraw/zinc/33/48/56/573334856.db2.gz UVJISPPDBGHYGQ-QMMMGPOBSA-N 0 3 186.255 1.384 20 5 ADBDHN CC[C@@H]1CCCN(CC[N+](=O)[O-])C1 308240030 630003084 /nfs/dbraw/zinc/00/30/84/630003084.db2.gz SFWZMGONMDAUDJ-SECBINFHSA-N 0 3 186.255 1.385 20 5 ADBDHN CCCCN(CC[N+](=O)[O-])C1CC1 929266364 631087683 /nfs/dbraw/zinc/08/76/83/631087683.db2.gz NODVGLMDLPTYQY-UHFFFAOYSA-N 0 3 186.255 1.528 20 5 ADBDHN C[C@H](N(C)CC[N+](=O)[O-])C(C)(C)C 929250745 631088599 /nfs/dbraw/zinc/08/85/99/631088599.db2.gz UQAWEEDDDUDBRM-QMMMGPOBSA-N 0 3 188.271 1.630 20 5 ADBDHN CC(C)CN(CC[N+](=O)[O-])C1CC1 929258009 631088681 /nfs/dbraw/zinc/08/86/81/631088681.db2.gz YEWKFSBBEFEQSK-UHFFFAOYSA-N 0 3 186.255 1.384 20 5 ADBDHN C[C@@H](N(C)CC[N+](=O)[O-])C(C)(C)C 929250744 631090497 /nfs/dbraw/zinc/09/04/97/631090497.db2.gz UQAWEEDDDUDBRM-MRVPVSSYSA-N 0 3 188.271 1.630 20 5 ADBDHN CC1(C)CCN(CC[N+](=O)[O-])CC1 929483783 631095795 /nfs/dbraw/zinc/09/57/95/631095795.db2.gz NWAYXQACUSQARB-UHFFFAOYSA-N 0 3 186.255 1.385 20 5 ADBDHN CN(CC[N+](=O)[O-])CC(C)(C)C 929483116 631095705 /nfs/dbraw/zinc/09/57/05/631095705.db2.gz ZMLRKZUGZNVJQL-UHFFFAOYSA-N 0 3 174.244 1.241 20 5 ADBDHN CC[C@H](C)CN(C)CC[N+](=O)[O-] 929620070 631096862 /nfs/dbraw/zinc/09/68/62/631096862.db2.gz QLWDDMNOXYNEHP-QMMMGPOBSA-N 0 3 174.244 1.241 20 5 ADBDHN CC1(C)CCCN(CC[N+](=O)[O-])C1 929633326 631096419 /nfs/dbraw/zinc/09/64/19/631096419.db2.gz VIGAFPQDEWPPAN-UHFFFAOYSA-N 0 3 186.255 1.385 20 5 ADBDHN CCCN(CC[N+](=O)[O-])C1CC1 929516588 631096701 /nfs/dbraw/zinc/09/67/01/631096701.db2.gz OCCKZJFVMKTAOL-UHFFFAOYSA-N 0 3 172.228 1.138 20 5 ADBDHN CC[C@@H](C)CN(C)CC[N+](=O)[O-] 929620069 631096712 /nfs/dbraw/zinc/09/67/12/631096712.db2.gz QLWDDMNOXYNEHP-MRVPVSSYSA-N 0 3 174.244 1.241 20 5 ADBDHN CCN(CC[N+](=O)[O-])C1CCC1 929680856 631097791 /nfs/dbraw/zinc/09/77/91/631097791.db2.gz QSBXBNBXVCURKE-UHFFFAOYSA-N 0 3 172.228 1.138 20 5 ADBDHN O=[N+]([O-])CCN1CCC2(CCC2)C1 929828841 631104400 /nfs/dbraw/zinc/10/44/00/631104400.db2.gz LGJPIHIQDVSOQR-UHFFFAOYSA-N 0 3 184.239 1.139 20 5 ADBDHN C[C@H]1CCN(CC[N+](=O)[O-])C[C@@H]1C 930145737 631107493 /nfs/dbraw/zinc/10/74/93/631107493.db2.gz LTKHFLOUZIAZNY-IUCAKERBSA-N 0 3 186.255 1.241 20 5 ADBDHN C[C@@H]1CCN(CC[N+](=O)[O-])C[C@@H]1C 930145735 631107641 /nfs/dbraw/zinc/10/76/41/631107641.db2.gz LTKHFLOUZIAZNY-BDAKNGLRSA-N 0 3 186.255 1.241 20 5 ADBDHN C[C@@H]1CN(CC[N+](=O)[O-])CC[C@H]1C 930145738 631108227 /nfs/dbraw/zinc/10/82/27/631108227.db2.gz LTKHFLOUZIAZNY-RKDXNWHRSA-N 0 3 186.255 1.241 20 5 ADBDHN C[C@H]1CCN(CC[N+](=O)[O-])C[C@H]1C 930145736 631108249 /nfs/dbraw/zinc/10/82/49/631108249.db2.gz LTKHFLOUZIAZNY-DTWKUNHWSA-N 0 3 186.255 1.241 20 5 ADBDHN CN(CC[N+](=O)[O-])CCC(C)(C)C 930818797 631113947 /nfs/dbraw/zinc/11/39/47/631113947.db2.gz OPFPTLQGMWBMID-UHFFFAOYSA-N 0 3 188.271 1.631 20 5 ADBDHN CN(CC[N+](=O)[O-])C1CC(C)(C)C1 930701312 631114067 /nfs/dbraw/zinc/11/40/67/631114067.db2.gz NXCZHSZGGQEWQX-UHFFFAOYSA-N 0 3 186.255 1.384 20 5 ADBDHN C[C@@H]1CCN(CC[N+](=O)[O-])[C@H](C)C1 930761336 631114798 /nfs/dbraw/zinc/11/47/98/631114798.db2.gz PVHPVKAOGQODHQ-RKDXNWHRSA-N 0 3 186.255 1.384 20 5 ADBDHN CN(CC[N+](=O)[O-])C[C@@H]1CC1(C)C 931082594 631120580 /nfs/dbraw/zinc/12/05/80/631120580.db2.gz RYXCBKVWSUVESX-QMMMGPOBSA-N 0 3 186.255 1.241 20 5 ADBDHN CN(CC[N+](=O)[O-])C[C@H]1CC1(C)C 931082593 631120801 /nfs/dbraw/zinc/12/08/01/631120801.db2.gz RYXCBKVWSUVESX-MRVPVSSYSA-N 0 3 186.255 1.241 20 5 ADBDHN