smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)C[C@@H](O)CN1CC[NH2+]CC1 39115227 343201631 /nfs/dbraw/zinc/20/16/31/343201631.db2.gz XKRGAJNKRIMNGG-SECBINFHSA-N 1 3 187.287 -1.186 50 0 in-vitro AAAAHO C[C@H](N)C(=O)NCC[NH3+] 40832322 343223095 /nfs/dbraw/zinc/22/30/95/343223095.db2.gz OSQSUDBBOWHAHA-BYPYZUCNSA-N 1 3 131.179 -1.592 50 0 AAAAHO CNC[C@@H](O)C[NH3+] 34165484 168005699 /nfs/dbraw/zinc/00/56/99/168005699.db2.gz KLYMOBVXBBPTGW-BYPYZUCNSA-N 1 3 104.153 -1.475 50 0 in-vitro AAAAHO CNC[C@H](O)C[NH3+] 34165483 168010786 /nfs/dbraw/zinc/01/07/86/168010786.db2.gz KLYMOBVXBBPTGW-SCSAIBSYSA-N 1 3 104.153 -1.475 50 0 in-vitro AAAAHO COC(CN)C[NH3+] 66033380 168140930 /nfs/dbraw/zinc/14/09/30/168140930.db2.gz JMORBWICMBFECY-UHFFFAOYSA-N 1 3 104.153 -1.081 50 0 in-vitro AAAAHO C[C@@H](N)C(=O)NCC[NH3+] 40832323 168358037 /nfs/dbraw/zinc/35/80/37/168358037.db2.gz OSQSUDBBOWHAHA-SCSAIBSYSA-N 1 3 131.179 -1.592 50 0 AAAAHO NC(=[NH2+])NCCC[C@@H](N)C(N)=O 2020171 169137353 /nfs/dbraw/zinc/13/73/53/169137353.db2.gz ULEBESPCVWBNIF-SCSAIBSYSA-N 1 3 173.220 -1.938 50 0 in-vitro AAAAHO NC(=[NH2+])NCCC[C@H](N)C(N)=O 1737947 169137773 /nfs/dbraw/zinc/13/77/73/169137773.db2.gz ULEBESPCVWBNIF-BYPYZUCNSA-N 1 3 173.220 -1.938 50 0 in-vivo AAAAHO [NH3+]CCC1(O)CNC1 85923898 169178825 /nfs/dbraw/zinc/17/88/25/169178825.db2.gz MMSRGBOXMVSUGD-UHFFFAOYSA-N 1 3 116.164 -1.331 50 0 in-vitro AAAAHO NC(=O)[C@@H](N)CCCC[NH3+] 1529321 169182957 /nfs/dbraw/zinc/18/29/57/169182957.db2.gz HKXLAGBDJVHRQG-YFKPBYRVSA-N 1 3 145.206 -1.072 50 0 in-vivo AAAAHO [NH3+]CCCNCCO 1704448 169183355 /nfs/dbraw/zinc/18/33/55/169183355.db2.gz GHKSKVKCKMGRDU-UHFFFAOYSA-N 1 3 118.180 -1.083 50 0 AAAAHO NCCS(=O)(=O)CC[NH3+] 44236548 169192200 /nfs/dbraw/zinc/19/22/00/169192200.db2.gz RORNWUHWEYNMLS-UHFFFAOYSA-N 1 3 152.219 -1.681 50 0 in-vitro AAAAHO NNc1nc(NN)[nH+]c(NN)n1 4530618 169238734 /nfs/dbraw/zinc/23/87/34/169238734.db2.gz CZGWDPMDAIPURF-UHFFFAOYSA-N 1 3 171.168 -2.272 50 0 AAAAHO [NH3+][C@@H]1CCNC[C@@H]1O 95725619 169254001 /nfs/dbraw/zinc/25/40/01/169254001.db2.gz UVBKPWNFXFUDOU-UHNVWZDZSA-N 1 3 116.164 -1.332 50 0 AAAAHO N[C@@H]1CC[NH2+]C[C@@H]1O 95725619 169254002 /nfs/dbraw/zinc/25/40/02/169254002.db2.gz UVBKPWNFXFUDOU-UHNVWZDZSA-N 1 3 116.164 -1.332 50 0 AAAAHO [NH3+][C@@H]1CCNC[C@H]1O 95725620 169254417 /nfs/dbraw/zinc/25/44/17/169254417.db2.gz UVBKPWNFXFUDOU-RFZPGFLSSA-N 1 3 116.164 -1.332 50 0 AAAAHO N[C@@H]1CC[NH2+]C[C@H]1O 95725620 169254419 /nfs/dbraw/zinc/25/44/19/169254419.db2.gz UVBKPWNFXFUDOU-RFZPGFLSSA-N 1 3 116.164 -1.332 50 0 AAAAHO N[C@@H]1C[NH2+]C[C@H](N)C1 38325110 169257644 /nfs/dbraw/zinc/25/76/44/169257644.db2.gz VMMXQCOKHQCHHD-SYDPRGILSA-N 1 3 115.180 -1.366 50 0 AAAAHO [NH3+][C@H]1CCNC[C@@H]1O 95725621 169274069 /nfs/dbraw/zinc/27/40/69/169274069.db2.gz UVBKPWNFXFUDOU-WHFBIAKZSA-N 1 3 116.164 -1.332 50 0 AAAAHO N[C@H]1CC[NH2+]C[C@@H]1O 95725621 169274070 /nfs/dbraw/zinc/27/40/70/169274070.db2.gz UVBKPWNFXFUDOU-WHFBIAKZSA-N 1 3 116.164 -1.332 50 0 AAAAHO [NH3+][C@H]1CCNC[C@H]1O 95725622 169275069 /nfs/dbraw/zinc/27/50/69/169275069.db2.gz UVBKPWNFXFUDOU-CRCLSJGQSA-N 1 3 116.164 -1.332 50 0 AAAAHO N[C@H]1CC[NH2+]C[C@H]1O 95725622 169275071 /nfs/dbraw/zinc/27/50/71/169275071.db2.gz UVBKPWNFXFUDOU-CRCLSJGQSA-N 1 3 116.164 -1.332 50 0 AAAAHO N[C@@H]1[C@H](O)[C@H]([NH3+])[C@H](O)[C@H](N)[C@@H]1O 257355177 169281173 /nfs/dbraw/zinc/28/11/73/169281173.db2.gz OKPBGFSFTUQDJP-JMVOWJSSSA-N 1 3 177.204 -3.935 50 0 AAAAHO NCC(O)C[NH3+] 1693258 171000756 /nfs/dbraw/zinc/00/07/56/171000756.db2.gz UYBWIEGTWASWSR-UHFFFAOYSA-N 1 3 90.126 -1.735 50 0 in-vitro,metabolite AAAAHO N[C@H]1[C@@H](O)O[C@@H](C[NH3+])[C@@H](O)[C@@H]1O 5830452 171018436 /nfs/dbraw/zinc/01/84/36/171018436.db2.gz SQTHUUHOUPJYLK-BSQWINAVSA-N 1 3 178.188 -3.289 50 0 in-vitro AAAAHO NCC(N)C[NH3+] 5830289 171018448 /nfs/dbraw/zinc/01/84/48/171018448.db2.gz PZZICILSCNDOKK-UHFFFAOYSA-N 1 3 89.142 -1.769 50 0 AAAAHO C1CNCC[NH2+]CCN1 22465708 171042992 /nfs/dbraw/zinc/04/29/92/171042992.db2.gz ITWBWJFEJCHKSN-UHFFFAOYSA-N 1 3 129.207 -1.231 50 0 in-vitro AAAAHO NCC(CN)(C[NH3+])CO 34370327 171055132 /nfs/dbraw/zinc/05/51/32/171055132.db2.gz VMQAGVBDNJCBSQ-UHFFFAOYSA-N 1 3 133.195 -2.159 50 0 AAAAHO NCC1(C[NH3+])COC1 60120547 171102209 /nfs/dbraw/zinc/10/22/09/171102209.db2.gz UOLJQFVDVUKOSG-UHFFFAOYSA-N 1 3 116.164 -1.080 50 0 in-vitro AAAAHO C[NH+](C)CCNC(=O)CN 1704465 342960677 /nfs/dbraw/zinc/96/06/77/342960677.db2.gz RAPLOFPMGSYVQW-UHFFFAOYSA-N 1 3 145.206 -1.377 50 0 in-vitro AAAAHO CC(CN)(CN)C[NH3+] 2570186 342977606 /nfs/dbraw/zinc/97/76/06/342977606.db2.gz UGDSCHVVUPHIFM-UHFFFAOYSA-N 1 3 117.196 -1.131 50 0 AAAAHO C[NH+](C)C[C@@H](O)CN 19255181 343052095 /nfs/dbraw/zinc/05/20/95/343052095.db2.gz QIDAFVGPTLOALB-YFKPBYRVSA-N 1 3 118.180 -1.132 50 0 in-vitro AAAAHO C[NH+](C)C[C@H](O)CN 19255182 343052207 /nfs/dbraw/zinc/05/22/07/343052207.db2.gz QIDAFVGPTLOALB-RXMQYKEDSA-N 1 3 118.180 -1.132 50 0 in-vitro AAAAHO CNCC[NH2+]CCO 19370437 343053227 /nfs/dbraw/zinc/05/32/27/343053227.db2.gz OVHIPFZQRQQFGQ-UHFFFAOYSA-N 1 3 118.180 -1.212 50 0 AAAAHO C[NH2+]CC(=O)NCCN(C)C 19503824 343056675 /nfs/dbraw/zinc/05/66/75/343056675.db2.gz NLCSJVHTLNDBLJ-UHFFFAOYSA-N 1 3 159.233 -1.116 50 0 AAAAHO CN(C)C[C@H](O)CN1CC[NH2+]CC1 39115226 343201615 /nfs/dbraw/zinc/20/16/15/343201615.db2.gz XKRGAJNKRIMNGG-VIFPVBQESA-N 1 3 187.287 -1.186 50 0 in-vitro AAAAHO CN1CC2(N)CN(C)CC([NH3+])(C1)C2 85699396 343646463 /nfs/dbraw/zinc/64/64/63/343646463.db2.gz MEYJKXLVEFGYIA-UHFFFAOYSA-N 1 3 184.287 -1.338 50 0 AAAAHO N[C@H]1[C@@H](O)O[C@@H](C[NH3+])[C@@H](O)[C@H]1O 101132655 343722732 /nfs/dbraw/zinc/72/27/32/343722732.db2.gz SQTHUUHOUPJYLK-KGJVWPDLSA-N 1 3 178.188 -3.289 50 0 AAAAHO COC(=O)C12CNCC1C[NH2+]C2 238375799 344803939 /nfs/dbraw/zinc/80/39/39/344803939.db2.gz LJYYKLODHHRSNM-UHFFFAOYSA-N 1 3 170.212 -1.032 50 0 AAAAHO OCC12CNCC1C[NH2+]C2 601012585 346918766 /nfs/dbraw/zinc/91/87/66/346918766.db2.gz OSAJOJGUIQKBQS-UHFFFAOYSA-N 1 3 142.202 -1.212 50 0 AAAAHO OCCNCCC[NH2+]CCO 1695037 351294834 /nfs/dbraw/zinc/29/48/34/351294834.db2.gz XDSBMMZQOKZFQI-UHFFFAOYSA-N 1 3 162.233 -1.460 50 0 AAAAHO N[C@H]1[C@@H](O)O[C@@H](C[NH3+])[C@H](O)[C@H]1O 257346570 351849274 /nfs/dbraw/zinc/84/92/74/351849274.db2.gz SQTHUUHOUPJYLK-GNFDWLABSA-N 1 3 178.188 -3.289 50 0 AAAAHO N[C@H]1[C@@H](O)O[C@@H](C[NH3+])[C@H](O)[C@@H]1O 257346571 351849381 /nfs/dbraw/zinc/84/93/81/351849381.db2.gz SQTHUUHOUPJYLK-ZSNZIGRDSA-N 1 3 178.188 -3.289 50 0 AAAAHO C[NH2+]C[C@@H]1C[C@@H](O)CN1 85081200 522061142 /nfs/dbraw/zinc/06/11/42/522061142.db2.gz CIDWDUWMJGQNGD-NTSWFWBYSA-N 1 3 130.191 -1.071 50 0 AAAAHO