smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](C[N@@H+](C)C[C@@H]1[C@@H](C)[C@@H]1Cl)C(=O)[O-] ZINC001592583598 978500177 /nfs/dbraw/zinc/50/01/77/978500177.db2.gz VPFGCNUXYVRSLX-BGZDPUMWSA-N 0 1 219.712 1.512 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@@H]1C[N@H+]1C[C@H](C)O[C@H](C(=O)[O-])C1 ZINC001594188407 998731140 /nfs/dbraw/zinc/73/11/40/998731140.db2.gz QZOLZLOBMZYDJQ-GENCIFFESA-N 0 1 247.722 1.034 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@H]1C[N@@H+]1C[C@H]2[C@H](C(=O)[O-])[C@H]2C1 ZINC001594190528 998740106 /nfs/dbraw/zinc/74/01/06/998740106.db2.gz IQBRULVOEBYCNT-IWSVPVBZSA-N 0 1 229.707 1.122 20 50 BDGDMN C[C@H]1[C@H](C[N@H+]2CCC[C@@H]2C(=O)[O-])[C@H]1Cl ZINC001589261433 957034244 /nfs/dbraw/zinc/03/42/44/957034244.db2.gz BMLMHSZTVAOJPB-MAUMQABQSA-N 0 1 217.696 1.409 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@H]1C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC001589261434 957034679 /nfs/dbraw/zinc/03/46/79/957034679.db2.gz BMLMHSZTVAOJPB-RBXMUDONSA-N 0 1 217.696 1.409 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@@H]1C[N@@H+](C)CCCC(=O)[O-] ZINC001589262692 957051359 /nfs/dbraw/zinc/05/13/59/957051359.db2.gz RLOYPBNXKXAFPN-QXFUBDJGSA-N 0 1 219.712 1.656 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@H]1C[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC001594188328 998730389 /nfs/dbraw/zinc/73/03/89/998730389.db2.gz QGVHJHZJZMGUIM-AXTSPUMRSA-N 0 1 231.723 1.799 20 50 BDGDMN C[C@H]1[C@H](C[N@@H+](CC(=O)[O-])C2CCC2)[C@H]1Cl ZINC001603353751 972782511 /nfs/dbraw/zinc/78/25/11/972782511.db2.gz CDTUGSFFBNIRGG-ARENWVFISA-N 0 1 231.723 1.799 20 50 BDGDMN CC[N@H+](CC(=O)[O-])C[C@@H]1[C@@H](C)[C@H]1Cl ZINC001596224902 983615995 /nfs/dbraw/zinc/61/59/95/983615995.db2.gz JLOMGQUHSSUKFO-ZXFLCMHBSA-N 0 1 205.685 1.266 20 50 BDGDMN CC(C)C[N@H+](CC(=O)[O-])C[C@@H]1[C@H](C)[C@@H]1Cl ZINC001591304738 992255038 /nfs/dbraw/zinc/25/50/38/992255038.db2.gz GIUKABRAAUHCQJ-NGZCFLSTSA-N 0 1 233.739 1.902 20 50 BDGDMN C[C@H]1[C@H](C[N@H+]2CCC[C@H]2C(=O)[O-])[C@H]1Cl ZINC001594187061 998723480 /nfs/dbraw/zinc/72/34/80/998723480.db2.gz BMLMHSZTVAOJPB-JBDRJPRFSA-N 0 1 217.696 1.409 20 50 BDGDMN C[C@@H]1[C@H](Cl)[C@@H]1C[N@H+]1C[C@H](C)O[C@H](C(=O)[O-])C1 ZINC001594188406 998730753 /nfs/dbraw/zinc/73/07/53/998730753.db2.gz QZOLZLOBMZYDJQ-CIQUZCHMSA-N 0 1 247.722 1.034 20 50 BDGDMN C[C@@H]1[C@H](Cl)[C@@H]1C[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC001603355120 972796342 /nfs/dbraw/zinc/79/63/42/972796342.db2.gz MJNGMNNNAFLJLH-JLIMGVALSA-N 0 1 231.723 1.656 20 50 BDGDMN CCC[N@H+](CC(=O)[O-])C[C@H]1[C@H](Cl)[C@H]1C ZINC001589669863 949930302 /nfs/dbraw/zinc/93/03/02/949930302.db2.gz SQZZEPUWYPMFMG-QXFUBDJGSA-N 0 1 219.712 1.656 20 50 BDGDMN CCC[N@H+](CC(=O)[O-])C[C@@H]1[C@@H](C)[C@H]1Cl ZINC001589669862 949932670 /nfs/dbraw/zinc/93/26/70/949932670.db2.gz SQZZEPUWYPMFMG-NQMVMOMDSA-N 0 1 219.712 1.656 20 50 BDGDMN C[C@H]1[C@H](C[N@H+]2CC[C@](C)(C(=O)[O-])C2)[C@H]1Cl ZINC001589262933 957056128 /nfs/dbraw/zinc/05/61/28/957056128.db2.gz VSPBQDVUTIBTJW-KBIXCLLPSA-N 0 1 231.723 1.656 20 50 BDGDMN C[C@H]1[C@H](C[N@H+](CC(=O)[O-])CC2CC2)[C@H]1Cl ZINC001573691246 959783105 /nfs/dbraw/zinc/78/31/05/959783105.db2.gz TWSSZHBAIWAZQX-ARENWVFISA-N 0 1 231.723 1.656 20 50 BDGDMN C[C@H]1[C@H](C[N@H+]2CC[C@H](C(=O)[O-])C2)[C@H]1Cl ZINC001603354525 972790861 /nfs/dbraw/zinc/79/08/61/972790861.db2.gz JDANIGUWCHTXLA-JBDRJPRFSA-N 0 1 217.696 1.266 20 50 BDGDMN CC(C)C[N@H+](CC(=O)[O-])C[C@@H]1[C@@H](C)[C@H]1Cl ZINC001591304735 992255957 /nfs/dbraw/zinc/25/59/57/992255957.db2.gz GIUKABRAAUHCQJ-FXPVBKGRSA-N 0 1 233.739 1.902 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@@H]1C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC001594187063 998723769 /nfs/dbraw/zinc/72/37/69/998723769.db2.gz BMLMHSZTVAOJPB-UYXSQOIJSA-N 0 1 217.696 1.409 20 50 BDGDMN C[C@H]1[C@H](C[N@H+]2C[C@@H](C)O[C@H](C(=O)[O-])C2)[C@H]1Cl ZINC001594188409 998731062 /nfs/dbraw/zinc/73/10/62/998731062.db2.gz QZOLZLOBMZYDJQ-MBGOZMDMSA-N 0 1 247.722 1.034 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@@H]1C[N@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC001589395866 954369419 /nfs/dbraw/zinc/36/94/19/954369419.db2.gz MWQMYRQRQUBCOY-RCZSTQMZSA-N 0 1 245.750 1.902 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@@H]1C[N@@H+](C)CCC(=O)[O-] ZINC001589262580 957049539 /nfs/dbraw/zinc/04/95/39/957049539.db2.gz PNCZYNCNHAMSTH-LKEWCRSYSA-N 0 1 205.685 1.266 20 50 BDGDMN CC[C@H](C(=O)[O-])[N@@H+](C)C[C@@H]1[C@H](C)[C@@H]1Cl ZINC001573768231 960636941 /nfs/dbraw/zinc/63/69/41/960636941.db2.gz JNIBQSDJTBECHP-KDXUFGMBSA-N 0 1 219.712 1.655 20 50 BDGDMN C[C@H](C(=O)[O-])[N@@H+](C)C[C@H]1[C@H](Cl)[C@H]1C ZINC001594187384 998725864 /nfs/dbraw/zinc/72/58/64/998725864.db2.gz GIEDRTBLQASXDH-LXGUWJNJSA-N 0 1 205.685 1.265 20 50 BDGDMN CC(C)[N@H+](CC(=O)[O-])C[C@@H]1[C@H](Cl)[C@H]1C ZINC001594187729 998727277 /nfs/dbraw/zinc/72/72/77/998727277.db2.gz KJWOHJUTZPWXBH-OYNCUSHFSA-N 0 1 219.712 1.655 20 50 BDGDMN C[C@H]1[C@H](C[N@@H+]2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)[C@H]1Cl ZINC001594190530 998740359 /nfs/dbraw/zinc/74/03/59/998740359.db2.gz IQBRULVOEBYCNT-SWXZISNSSA-N 0 1 229.707 1.122 20 50 BDGDMN CC(=[NH+]NC(=O)[O-])c1ccccc1N(C)C ZINC000833385265 604685298 /nfs/dbraw/zinc/68/52/98/604685298.db2.gz UOIYLJUWBSMALI-UHFFFAOYSA-N 0 1 221.260 1.744 20 50 BDGDMN COCC[N@@H+](CCC(=O)[O-])C[C@@H]1[C@@H](C)[C@@H]1Cl ZINC001594011265 956997968 /nfs/dbraw/zinc/99/79/68/956997968.db2.gz ZIHYVWXBBWHZMQ-KKZNHRDASA-N 0 1 249.738 1.283 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@@H]1C[N@H+](CC(=O)[O-])CC1CC1 ZINC001573691247 959782017 /nfs/dbraw/zinc/78/20/17/959782017.db2.gz TWSSZHBAIWAZQX-JVUFJMBOSA-N 0 1 231.723 1.656 20 50 BDGDMN C[C@@H]1[C@H](Cl)[C@@H]1C[N@H+]1[C@H](C)CC[C@@H]1C(=O)[O-] ZINC001589261593 957035185 /nfs/dbraw/zinc/03/51/85/957035185.db2.gz DDKBMBGAELLLLW-ZOZBQHSOSA-N 0 1 231.723 1.797 20 50 BDGDMN C[C@@H](C(=O)[O-])[N@@H+](C[C@@H]1[C@H](C)[C@@H]1Cl)C1CC1 ZINC001589262604 957048703 /nfs/dbraw/zinc/04/87/03/957048703.db2.gz PSHWUTYVTABYIQ-MFDQJXRNSA-N 0 1 231.723 1.797 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@@H]1C[N@H+]1CC[C@@H](C)[C@@H](C(=O)[O-])C1 ZINC001603430232 973173557 /nfs/dbraw/zinc/17/35/57/973173557.db2.gz NVMGPIWAZPCMQW-ZKKRXERASA-N 0 1 245.750 1.902 20 50 BDGDMN C[C@@H]1[C@H](Cl)[C@@H]1C[N@H+]1CC[C@@H](C)[C@@H](C(=O)[O-])C1 ZINC001603430227 973173954 /nfs/dbraw/zinc/17/39/54/973173954.db2.gz NVMGPIWAZPCMQW-KJPMQGKISA-N 0 1 245.750 1.902 20 50 BDGDMN C[C@H](C[N@@H+](C)C[C@H]1[C@H](Cl)[C@H]1C)C(=O)[O-] ZINC001592583599 978500353 /nfs/dbraw/zinc/50/03/53/978500353.db2.gz VPFGCNUXYVRSLX-BZNPZCIMSA-N 0 1 219.712 1.512 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@H]1C[N@H+]1C[C@@H](C)[C@H](CC(=O)[O-])C1 ZINC001594187156 998723761 /nfs/dbraw/zinc/72/37/61/998723761.db2.gz BVWLYIXZMHFFCX-RACFRTOFSA-N 0 1 245.750 1.902 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@H]1C[N@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1 ZINC001594188411 998731182 /nfs/dbraw/zinc/73/11/82/998731182.db2.gz QZOLZLOBMZYDJQ-SQQIUAQRSA-N 0 1 247.722 1.034 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@@H]1C[N@H+]1[C@H](C)CC[C@@H]1C(=O)[O-] ZINC001589261590 957036753 /nfs/dbraw/zinc/03/67/53/957036753.db2.gz DDKBMBGAELLLLW-JDDHQFAOSA-N 0 1 231.723 1.797 20 50 BDGDMN C[C@@H](C(=O)[O-])[N@@H+](C[C@H]1[C@H](C)[C@@H]1Cl)C1CC1 ZINC001589262606 957048739 /nfs/dbraw/zinc/04/87/39/957048739.db2.gz PSHWUTYVTABYIQ-YIKMNZTOSA-N 0 1 231.723 1.797 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@H]1C[N@@H+](C)CCCC(=O)[O-] ZINC001589262691 957051160 /nfs/dbraw/zinc/05/11/60/957051160.db2.gz RLOYPBNXKXAFPN-OYNCUSHFSA-N 0 1 219.712 1.656 20 50 BDGDMN CC(C)[N@H+](CC(=O)[O-])C[C@@H]1[C@H](C)[C@@H]1Cl ZINC001594187731 998727746 /nfs/dbraw/zinc/72/77/46/998727746.db2.gz KJWOHJUTZPWXBH-XKSSXDPKSA-N 0 1 219.712 1.655 20 50 BDGDMN C[C@@H]1C[N@H+](Cc2ccccc2)CC1=NNC(=O)[O-] ZINC000828456267 601332541 /nfs/dbraw/zinc/33/25/41/601332541.db2.gz JWNJHMXHAFHDSJ-SNVBAGLBSA-N 0 1 247.298 1.762 20 50 BDGDMN C[C@@H]1C[N@@H+](Cc2ccccc2)CC1=NNC(=O)[O-] ZINC000828456267 601332542 /nfs/dbraw/zinc/33/25/42/601332542.db2.gz JWNJHMXHAFHDSJ-SNVBAGLBSA-N 0 1 247.298 1.762 20 50 BDGDMN N#CC1=CC[N@@H+](C[C@@H]2CCN(C(=O)[O-])C2)CC1 ZINC000833963030 605720081 /nfs/dbraw/zinc/72/00/81/605720081.db2.gz GCZXIHGTCAXXKM-NSHDSACASA-N 0 1 235.287 1.142 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@@H]1C[N@@H+](CC(=O)[O-])C1CCC1 ZINC001603353762 972782618 /nfs/dbraw/zinc/78/26/18/972782618.db2.gz CDTUGSFFBNIRGG-JVUFJMBOSA-N 0 1 231.723 1.799 20 50 BDGDMN C[C@H](C(=O)[O-])[N@@H+](C)C[C@H]1[C@H](C)[C@@H]1Cl ZINC001594187386 998725971 /nfs/dbraw/zinc/72/59/71/998725971.db2.gz GIEDRTBLQASXDH-YWIQKCBGSA-N 0 1 205.685 1.265 20 50 BDGDMN C[C@@H]1[C@H](Cl)[C@@H]1C[N@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1 ZINC001594187831 998728090 /nfs/dbraw/zinc/72/80/90/998728090.db2.gz MWQMYRQRQUBCOY-DAWVFNFOSA-N 0 1 245.750 1.902 20 50 BDGDMN C[C@@H]1[C@@H](Cl)[C@H]1C[N@@H+](C)CCC(=O)[O-] ZINC001589262579 957048487 /nfs/dbraw/zinc/04/84/87/957048487.db2.gz PNCZYNCNHAMSTH-ACLDMZEESA-N 0 1 205.685 1.266 20 50 BDGDMN C[C@@H]1[C@H](Cl)[C@@H]1C[N@H+]1C[C@H](C)C[C@H](C(=O)[O-])C1 ZINC001603368586 972884548 /nfs/dbraw/zinc/88/45/48/972884548.db2.gz RRWXQILKAKKOBN-KJPMQGKISA-N 0 1 245.750 1.902 20 50 BDGDMN COCC[N@@H+](CCC(=O)[O-])C[C@@H]1[C@H](C)[C@@H]1Cl ZINC001594011266 956998250 /nfs/dbraw/zinc/99/82/50/956998250.db2.gz ZIHYVWXBBWHZMQ-NGZCFLSTSA-N 0 1 249.738 1.283 20 50 BDGDMN C[NH+](C)Cc1cnc(/C=C(\C#N)C(=O)[O-])s1 ZINC001598253703 991047020 /nfs/dbraw/zinc/04/70/20/991047020.db2.gz AZCCNXWAASFSKT-XVNBXDOJSA-N 0 1 237.284 1.196 20 50 BDGDMN C[C@H]1C[N@H+](Cc2ccccc2)CC1=NNC(=O)[O-] ZINC000828456265 601332476 /nfs/dbraw/zinc/33/24/76/601332476.db2.gz JWNJHMXHAFHDSJ-JTQLQIEISA-N 0 1 247.298 1.762 20 50 BDGDMN C[C@H]1C[N@@H+](Cc2ccccc2)CC1=NNC(=O)[O-] ZINC000828456265 601332478 /nfs/dbraw/zinc/33/24/78/601332478.db2.gz JWNJHMXHAFHDSJ-JTQLQIEISA-N 0 1 247.298 1.762 20 50 BDGDMN CC(=[NH+]NC(=O)[O-])c1ccc(N)cc1C ZINC000833385085 604664935 /nfs/dbraw/zinc/66/49/35/604664935.db2.gz 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