smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](NCCC(=O)NCC(=O)OC)c1cccc([N+](=O)[O-])c1 ZINC000181542486 199314723 /nfs/dbraw/zinc/31/47/23/199314723.db2.gz MVTSGIWGTKMIKU-ZDUSSCGKSA-N 0 3 323.349 1.315 10 5 DDBEHN CCC[C@@H](N)C(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000236928021 202075376 /nfs/dbraw/zinc/07/53/76/202075376.db2.gz XJKYCSKUTDRJKS-CMPLNLGQSA-N 0 3 307.354 1.130 10 5 DDBEHN NC(=O)[C@H](N)CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000062595541 184244508 /nfs/dbraw/zinc/24/45/08/184244508.db2.gz KOVCIPWDEBEQCC-MRVPVSSYSA-N 0 3 308.121 1.483 10 5 DDBEHN C[C@@H](C[C@@](C)(N)C(N)=O)Oc1cc(Cl)ccc1[N+](=O)[O-] ZINC000068658245 184496652 /nfs/dbraw/zinc/49/66/52/184496652.db2.gz QTLUCTCEDLFPOG-JVXZTZIISA-N 0 3 301.730 1.608 10 5 DDBEHN C[C@H]1CN2CCC[C@@H]2CN1C(=O)COc1ccccc1[N+](=O)[O-] ZINC000113229331 407478932 /nfs/dbraw/zinc/47/89/32/407478932.db2.gz APZTVEDWELKIMS-QWHCGFSZSA-N 0 3 319.361 1.669 10 5 DDBEHN Cc1cc(C(=O)N2C[C@H]3CCCN3C[C@H]2C)c(N)c([N+](=O)[O-])c1 ZINC000246492910 408273943 /nfs/dbraw/zinc/27/39/43/408273943.db2.gz RCHLELABGXMLSV-VXGBXAGGSA-N 0 3 318.377 1.794 10 5 DDBEHN C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])[C@@H](C)CN1 ZINC000086471089 297079646 /nfs/dbraw/zinc/07/96/46/297079646.db2.gz PLUWHECJJYCSDI-ZJUUUORDSA-N 0 3 313.379 1.185 10 5 DDBEHN CCN1CCC(NC(=O)c2ccnc(Cl)c2[N+](=O)[O-])CC1 ZINC000088805274 185266252 /nfs/dbraw/zinc/26/62/52/185266252.db2.gz CDJLPPOKZQJLIH-UHFFFAOYSA-N 0 3 312.757 1.857 10 5 DDBEHN CCN(C1CNC1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000090291394 185289637 /nfs/dbraw/zinc/28/96/37/185289637.db2.gz TYROOFJJDPNLDW-UHFFFAOYSA-N 0 3 319.770 1.231 10 5 DDBEHN O=[N+]([O-])c1cnn(CCN2CC[C@@H](CNc3ccccn3)C2)c1 ZINC000174839173 198392521 /nfs/dbraw/zinc/39/25/21/198392521.db2.gz RLZBEQGOSGHRQE-ZDUSSCGKSA-N 0 3 316.365 1.620 10 5 DDBEHN O=[N+]([O-])c1c(Cl)ncnc1NC[C@@H]1CN2CCC[C@@H]2CO1 ZINC000091677309 193090077 /nfs/dbraw/zinc/09/00/77/193090077.db2.gz RMMLTWLANCLZEF-RKDXNWHRSA-N 0 3 313.745 1.313 10 5 DDBEHN CC[C@H]1CN2CCC[C@H]2CN1C(=O)c1cc([N+](=O)[O-])cnc1C ZINC000246945041 408373236 /nfs/dbraw/zinc/37/32/36/408373236.db2.gz LCDXBHINVCMWGN-STQMWFEESA-N 0 3 318.377 1.997 10 5 DDBEHN O=[N+]([O-])c1cc(I)ccc1OC1CNC1 ZINC000085102927 192481197 /nfs/dbraw/zinc/48/11/97/192481197.db2.gz DCAXWQUEPWEEBN-UHFFFAOYSA-N 0 3 320.086 1.550 10 5 DDBEHN C[C@H]1CN2CCC[C@@H]2CN1C(=O)c1c(N)cccc1[N+](=O)[O-] ZINC000180780024 199208199 /nfs/dbraw/zinc/20/81/99/199208199.db2.gz SRAJBXHYNRRKGN-WDEREUQCSA-N 0 3 304.350 1.486 10 5 DDBEHN CCN(c1ncc([N+](=O)[O-])cc1Br)C1CNC1 ZINC000093434437 193250940 /nfs/dbraw/zinc/25/09/40/193250940.db2.gz KSGRKQKPKDZOCD-UHFFFAOYSA-N 0 3 301.144 1.550 10 5 DDBEHN COc1cc(C(=O)N2CCN3CCC[C@H]3C2)cc([N+](=O)[O-])c1C ZINC000191351143 408410815 /nfs/dbraw/zinc/41/08/15/408410815.db2.gz NQTVFGQZVNGQPB-ZDUSSCGKSA-N 0 3 319.361 1.832 10 5 DDBEHN C[C@H](O)CN1CCN(CCOc2cccc([N+](=O)[O-])c2)C[C@H]1C ZINC000247224288 408434236 /nfs/dbraw/zinc/43/42/36/408434236.db2.gz QUADZUIQIPYECQ-KGLIPLIRSA-N 0 3 323.393 1.361 10 5 DDBEHN Cc1c(NC(=O)C(=O)N2CC[C@H](N(C)C)C2)cccc1[N+](=O)[O-] ZINC000170844993 197835492 /nfs/dbraw/zinc/83/54/92/197835492.db2.gz BYUVWKUOESBOGE-NSHDSACASA-N 0 3 320.349 1.004 10 5 DDBEHN O=[N+]([O-])c1cnn(CCN2CCC(Cn3cccn3)CC2)c1 ZINC000174850803 198393263 /nfs/dbraw/zinc/39/32/63/198393263.db2.gz DYHYYKWFRRVLIP-UHFFFAOYSA-N 0 3 304.354 1.400 10 5 DDBEHN NC(=O)[C@@]1(N)CCC[C@@H](Oc2ccc([N+](=O)[O-])c(Cl)c2)C1 ZINC000093775056 193304534 /nfs/dbraw/zinc/30/45/34/193304534.db2.gz IJNPLYICSAOIRI-NOZJJQNGSA-N 0 3 313.741 1.752 10 5 DDBEHN CN[C@@]1(C(N)=O)CC[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000093834464 193314210 /nfs/dbraw/zinc/31/42/10/193314210.db2.gz JOFQWUNDENXOLO-ZANVPECISA-N 0 3 313.741 1.623 10 5 DDBEHN CN(C)C[C@H]1CN(CCOc2cccc([N+](=O)[O-])c2)CCO1 ZINC000105924961 194171376 /nfs/dbraw/zinc/17/13/76/194171376.db2.gz JNLRVIDAOZPKNM-HNNXBMFYSA-N 0 3 309.366 1.236 10 5 DDBEHN CC(C)N[C@@H](CCOc1ccc([N+](=O)[O-])cc1Cl)C(N)=O ZINC000062539731 184241523 /nfs/dbraw/zinc/24/15/23/184241523.db2.gz BAJIAJBGTXSAES-NSHDSACASA-N 0 3 315.757 1.869 10 5 DDBEHN C[C@@H]1CN2CCC[C@H]2CN1C(=O)c1c(N)cccc1[N+](=O)[O-] ZINC000245746781 408061276 /nfs/dbraw/zinc/06/12/76/408061276.db2.gz SRAJBXHYNRRKGN-MNOVXSKESA-N 0 3 304.350 1.486 10 5 DDBEHN C[C@@H](NCC(=O)N(C)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCO1 ZINC000183226098 287014786 /nfs/dbraw/zinc/01/47/86/287014786.db2.gz JELIQAHQIJWOEQ-RISCZKNCSA-N 0 3 307.350 1.715 10 5 DDBEHN CC[C@H](O)CN1CCN(C/C=C\c2ccccc2[N+](=O)[O-])CC1 ZINC000255311429 418566685 /nfs/dbraw/zinc/56/66/85/418566685.db2.gz WXPCLFHMNGNMJF-WRLNGNIRSA-N 0 3 319.405 1.997 10 5 DDBEHN C[C@@H](CNC(=O)c1ccnc(Cl)c1[N+](=O)[O-])N1CCCC1 ZINC000092175644 193170367 /nfs/dbraw/zinc/17/03/67/193170367.db2.gz OPBGOAWGVHZMGB-VIFPVBQESA-N 0 3 312.757 1.857 10 5 DDBEHN O=[N+]([O-])c1ccc(-n2c3ccccc3nc2N2CCNCC2)nc1 ZINC000044029892 183392511 /nfs/dbraw/zinc/39/25/11/183392511.db2.gz HQYFVIYYEDQVOV-UHFFFAOYSA-N 0 3 324.344 1.738 10 5 DDBEHN COc1ccc([N+](=O)[O-])c(C(=O)N2C[C@H]3CCCN3C[C@@H]2C)c1 ZINC000113228356 407478949 /nfs/dbraw/zinc/47/89/49/407478949.db2.gz USRYTXPPLZIUEM-NWDGAFQWSA-N 0 3 319.361 1.912 10 5 DDBEHN CC(C)C[C@@H](CN(C)C)NC(=O)c1cc([N+](=O)[O-])cnc1N ZINC000180583989 407902275 /nfs/dbraw/zinc/90/22/75/407902275.db2.gz VDRPSBSQIQYNLA-JTQLQIEISA-N 0 3 309.370 1.278 10 5 DDBEHN CCN1CCC[C@H]1CN(C)C(=O)c1cc([N+](=O)[O-])cnc1C ZINC000177019674 408497680 /nfs/dbraw/zinc/49/76/80/408497680.db2.gz MBLYPIRHKDKZIL-LBPRGKRZSA-N 0 3 306.366 1.855 10 5 DDBEHN O=[N+]([O-])c1ccc(NC[C@@H]2CNCCO2)c(Br)c1 ZINC000134269287 196374870 /nfs/dbraw/zinc/37/48/70/196374870.db2.gz GVVMMJRHIYGXPE-VIFPVBQESA-N 0 3 316.155 1.758 10 5 DDBEHN CCN1CCC[C@@H]1CN(C)C(=O)c1ccc(N)c([N+](=O)[O-])c1 ZINC000174536907 198348852 /nfs/dbraw/zinc/34/88/52/198348852.db2.gz VVMAYHBLHBRYAF-GFCCVEGCSA-N 0 3 306.366 1.733 10 5 DDBEHN CC[C@@H]1CN(CCc2ccc([N+](=O)[O-])cc2)CCN1C[C@@H](C)O ZINC000105827289 407355507 /nfs/dbraw/zinc/35/55/07/407355507.db2.gz ABTNNIPWVLUATE-GDBMZVCRSA-N 0 3 321.421 1.914 10 5 DDBEHN CN1CCNC[C@@H]1c1noc(-c2ccc([N+](=O)[O-])cc2Cl)n1 ZINC000263297910 408096703 /nfs/dbraw/zinc/09/67/03/408096703.db2.gz WRKHUCQDZBHUMS-LLVKDONJSA-N 0 3 323.740 1.874 10 5 DDBEHN CCN[C@H]1CCOC[C@@H]1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000081941909 192343682 /nfs/dbraw/zinc/34/36/82/192343682.db2.gz SLRIHXNNZFVJAL-STQMWFEESA-N 0 3 314.363 1.136 10 5 DDBEHN N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000038652145 183005618 /nfs/dbraw/zinc/00/56/18/183005618.db2.gz BUHSVADCQGANLK-UWVGGRQHSA-N 0 3 312.282 1.085 10 5 DDBEHN CC(C)[NH2+]CCS(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1Cl ZINC000043493374 183367347 /nfs/dbraw/zinc/36/73/47/183367347.db2.gz NMSHNEXIHPOPPK-UHFFFAOYSA-N 0 3 321.786 1.988 10 5 DDBEHN C[C@@H]([NH3+])CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000063170849 184276108 /nfs/dbraw/zinc/27/61/08/184276108.db2.gz HVNIEWOKUAPVQS-SSDOTTSWSA-N 0 3 307.759 1.264 10 5 DDBEHN CN(C(=O)CN1CCN2CCC[C@@H]2C1)c1ccc([N+](=O)[O-])cc1 ZINC000178627597 407517954 /nfs/dbraw/zinc/51/79/54/407517954.db2.gz NDBUPHWHEKBTEP-OAHLLOKOSA-N 0 3 318.377 1.338 10 5 DDBEHN Cc1c(C(=O)N2CC[C@H](N(C)C)C2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000170863948 407538967 /nfs/dbraw/zinc/53/89/67/407538967.db2.gz JYCVSRJUKZUAME-JTQLQIEISA-N 0 3 322.321 1.588 10 5 DDBEHN COc1ccc(NC(=O)CN[C@@H](C)[C@H]2CCCO2)c([N+](=O)[O-])c1 ZINC000183093875 408324050 /nfs/dbraw/zinc/32/40/50/408324050.db2.gz SDIVOBXLJPSUKO-IINYFYTJSA-N 0 3 323.349 1.699 10 5 DDBEHN Cc1cc([N+](=O)[O-])ccc1CN1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000248644615 408608265 /nfs/dbraw/zinc/60/82/65/408608265.db2.gz SBBLBNUSBFVFPG-KBPBESRZSA-N 0 3 307.394 1.790 10 5 DDBEHN O=C1CCc2cc([N+](=O)[O-])c(N3CCN4CCC[C@H]4C3)cc2N1 ZINC000245198000 275018414 /nfs/dbraw/zinc/01/84/14/275018414.db2.gz NUEFZLITUWXCFI-LBPRGKRZSA-N 0 3 316.361 1.764 10 5 DDBEHN CN(C)C[C@@H]1CN(CCOc2ccc([N+](=O)[O-])cc2)CCO1 ZINC000105924584 194170778 /nfs/dbraw/zinc/17/07/78/194170778.db2.gz QAXBQRKHANLUAG-OAHLLOKOSA-N 0 3 309.366 1.236 10 5 DDBEHN CCNCc1ccc(OCCCS(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000063014319 184266568 /nfs/dbraw/zinc/26/65/68/184266568.db2.gz UICFATXOKQMJBT-UHFFFAOYSA-N 0 3 316.379 1.518 10 5 DDBEHN [NH3+][C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000063174685 184276213 /nfs/dbraw/zinc/27/62/13/184276213.db2.gz HPBWSVCGACFMAX-RKDXNWHRSA-N 0 3 319.770 1.406 10 5 DDBEHN CC(C)N1C[C@H](NC(=O)COc2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000155600924 197071431 /nfs/dbraw/zinc/07/14/31/197071431.db2.gz OWXZCVGWZYTSHN-WFASDCNBSA-N 0 3 321.377 1.819 10 5 DDBEHN Cc1ccc(C(=O)N2CCO[C@@H](CN(C)C)C2)cc1[N+](=O)[O-] ZINC000116786688 407774998 /nfs/dbraw/zinc/77/49/98/407774998.db2.gz OPCGMQQIKFENRF-ZDUSSCGKSA-N 0 3 307.350 1.306 10 5 DDBEHN COc1ccc([N+](=O)[O-])cc1C(=O)N1CCO[C@H](CN(C)C)C1 ZINC000116788303 407776711 /nfs/dbraw/zinc/77/67/11/407776711.db2.gz SHHXTMGMCNWMER-GFCCVEGCSA-N 0 3 323.349 1.006 10 5 DDBEHN CN(C)C[C@@H]1CN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCO1 ZINC000116928694 407798464 /nfs/dbraw/zinc/79/84/64/407798464.db2.gz SIZHFKBKSIWYIV-CYBMUJFWSA-N 0 3 308.338 1.389 10 5 DDBEHN CN1CCNC[C@H]1c1noc(-c2ccc([N+](=O)[O-])cc2Cl)n1 ZINC000263297912 408096436 /nfs/dbraw/zinc/09/64/36/408096436.db2.gz WRKHUCQDZBHUMS-NSHDSACASA-N 0 3 323.740 1.874 10 5 DDBEHN C[C@H]1CN2CCC[C@H]2CN1C(=O)c1cccc([N+](=O)[O-])c1N ZINC000246413651 408248387 /nfs/dbraw/zinc/24/83/87/408248387.db2.gz HEZHFAPIPSPUIO-QWRGUYRKSA-N 0 3 304.350 1.486 10 5 DDBEHN CCN1CCC[C@H]1CN(C)C(=O)COc1ccccc1[N+](=O)[O-] ZINC000177016040 408497502 /nfs/dbraw/zinc/49/75/02/408497502.db2.gz WRHRXODVGVIZRJ-ZDUSSCGKSA-N 0 3 321.377 1.916 10 5 DDBEHN CCN1CCC[C@@H]1CN(C)C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000177031825 408499180 /nfs/dbraw/zinc/49/91/80/408499180.db2.gz VQFATKCULLYJDC-GFCCVEGCSA-N 0 3 309.370 1.124 10 5 DDBEHN Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@H]1CCCC[C@H]1[NH3+] ZINC000038050060 281261948 /nfs/dbraw/zinc/26/19/48/281261948.db2.gz VELYGKLLVUEXLO-MNOVXSKESA-N 0 3 313.379 1.451 10 5 DDBEHN CCN[C@@H]1CCOC[C@@H]1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000081941906 192344583 /nfs/dbraw/zinc/34/45/83/192344583.db2.gz SLRIHXNNZFVJAL-OLZOCXBDSA-N 0 3 314.363 1.136 10 5 DDBEHN CCN(C1CNC1)S(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1 ZINC000090291343 185289684 /nfs/dbraw/zinc/28/96/84/185289684.db2.gz MMKHISSILBPVOT-UHFFFAOYSA-N 0 3 313.379 1.194 10 5 DDBEHN CCCN(C1CNC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1C ZINC000090293323 185289820 /nfs/dbraw/zinc/28/98/20/185289820.db2.gz PUGZIGPFEWHBIP-UHFFFAOYSA-N 0 3 313.379 1.276 10 5 DDBEHN Cc1c(F)cc(S(=O)(=O)[N-]CC[C@H](C)[NH3+])cc1[N+](=O)[O-] ZINC000193252966 201013688 /nfs/dbraw/zinc/01/36/88/201013688.db2.gz MALZXGYTCNEAAM-ZETCQYMHSA-N 0 3 305.331 1.058 10 5 DDBEHN CO[C@H]1CN[C@H](C(=O)Nc2cc([N+](=O)[O-])c(F)cc2F)C1 ZINC000040633388 183111448 /nfs/dbraw/zinc/11/14/48/183111448.db2.gz DGTIKMUIMXJFOK-LDWIPMOCSA-N 0 3 301.249 1.188 10 5 DDBEHN CCN(CC)c1ncnc(N(C)C2CCN(C)CC2)c1[N+](=O)[O-] ZINC000040608225 183108894 /nfs/dbraw/zinc/10/88/94/183108894.db2.gz SCAMDPGHFKDBIU-UHFFFAOYSA-N 0 3 322.413 1.761 10 5 DDBEHN O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CC[C@H]2CC[NH2+]C2)c(F)c1 ZINC000110797115 194359148 /nfs/dbraw/zinc/35/91/48/194359148.db2.gz DXBQXRAEDUKXFC-SECBINFHSA-N 0 3 317.342 1.012 10 5 DDBEHN COc1ccc(C(=O)N2C[C@H]3CCCN3C[C@@H]2C)cc1[N+](=O)[O-] ZINC000113226698 407476536 /nfs/dbraw/zinc/47/65/36/407476536.db2.gz HRHSFYFWBOBWMD-WCQYABFASA-N 0 3 319.361 1.912 10 5 DDBEHN C[C@@H]1CN2CCC[C@H]2CN1C(=O)COc1ccccc1[N+](=O)[O-] ZINC000246762991 408333865 /nfs/dbraw/zinc/33/38/65/408333865.db2.gz APZTVEDWELKIMS-OLZOCXBDSA-N 0 3 319.361 1.669 10 5 DDBEHN Cc1c(Br)c(N2CCN[C@@H](C)C2)ncc1[N+](=O)[O-] ZINC000122802383 274657958 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