smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNCc1ccc(OC[C@H](O)C[NH+](CC)CC)c(OC)c1 ZINC000015065170 518952221 /nfs/dbraw/zinc/95/22/21/518952221.db2.gz AMQGOYZBRLODEH-MRXNPFEDSA-N 1 3 322.449 2.052 50 30 DEEAHO CN1CC[NH+](C[C@H]2CCCN(Cc3ccc(C#N)cc3)C2)CC1 ZINC000216374172 402288642 /nfs/dbraw/zinc/28/86/42/402288642.db2.gz YDTJYBBGXFBDFI-LJQANCHMSA-N 1 3 312.461 2.018 50 30 DEEAHO COC[C@@H]1C[N@H+](C)CC12CCN(Cc1cccc(C#N)c1)CC2 ZINC000169789832 355983688 /nfs/dbraw/zinc/98/36/88/355983688.db2.gz MWAQQPIPGDAELG-SFHVURJKSA-N 1 3 313.445 2.348 50 30 DEEAHO COC[C@@H]1C[N@@H+](C)CC12CCN(Cc1cccc(C#N)c1)CC2 ZINC000169789832 355983694 /nfs/dbraw/zinc/98/36/94/355983694.db2.gz MWAQQPIPGDAELG-SFHVURJKSA-N 1 3 313.445 2.348 50 30 DEEAHO C#CCN(C)CCC[NH2+]C1CCN(CCc2ccccc2)CC1 ZINC000295127370 403767978 /nfs/dbraw/zinc/76/79/78/403767978.db2.gz ZMYFEUOWINLUES-UHFFFAOYSA-N 1 3 313.489 2.238 50 30 DEEAHO C[NH+]=C(NCC1CCN(Cc2ccccc2F)CC1)NC1CC1 ZINC000097212383 355702523 /nfs/dbraw/zinc/70/25/23/355702523.db2.gz LUJVEJMCARFQPO-UHFFFAOYSA-N 1 3 318.440 2.365 50 30 DEEAHO C#CCNC(NC[C@@H]1CCCN(C)[C@@H]1c1cccs1)=[NH+]CC ZINC000081991416 401899224 /nfs/dbraw/zinc/89/92/24/401899224.db2.gz NVFMUUWRMIQZQH-HOCLYGCPSA-N 1 3 318.490 2.319 50 30 DEEAHO COC[C@H]1C[N@H+](C)CC12CCN(Cc1ccc(C#N)cc1)CC2 ZINC000169789829 355983762 /nfs/dbraw/zinc/98/37/62/355983762.db2.gz YYONLEWZPKOSKD-GOSISDBHSA-N 1 3 313.445 2.348 50 30 DEEAHO COC[C@H]1C[N@@H+](C)CC12CCN(Cc1ccc(C#N)cc1)CC2 ZINC000169789829 355983766 /nfs/dbraw/zinc/98/37/66/355983766.db2.gz YYONLEWZPKOSKD-GOSISDBHSA-N 1 3 313.445 2.348 50 30 DEEAHO C#CCNC(NC[C@@H]1CCCN(C)[C@H]1c1cccs1)=[NH+]CC ZINC000241466165 402443335 /nfs/dbraw/zinc/44/33/35/402443335.db2.gz NVFMUUWRMIQZQH-GOEBONIOSA-N 1 3 318.490 2.319 50 30 DEEAHO C[C@@H](O)C[NH+]1CCC(CN(C)Cc2ccccc2C#N)CC1 ZINC000069981741 278395447 /nfs/dbraw/zinc/39/54/47/278395447.db2.gz AMLLOKGQWUAEHJ-OAHLLOKOSA-N 1 3 301.434 2.083 50 30 DEEAHO Cc1c(C[NH2+]CCCCN2C[C@@H](C)O[C@H](C)C2)cc(C#N)n1C ZINC000126820125 401709896 /nfs/dbraw/zinc/70/98/96/401709896.db2.gz GLCBAAOAXUHOSM-HUUCEWRRSA-N 1 3 318.465 2.184 50 30 DEEAHO CNC(NCC1CCN(Cc2ccccc2Cl)CC1)=[NH+]C ZINC000078612463 401858691 /nfs/dbraw/zinc/85/86/91/401858691.db2.gz DGJSUDPQQOIKGU-UHFFFAOYSA-N 1 3 308.857 2.347 50 30 DEEAHO C[C@H](O)C[NH+]1CCC(CN(C)Cc2ccccc2C#N)CC1 ZINC000069981739 402254261 /nfs/dbraw/zinc/25/42/61/402254261.db2.gz AMLLOKGQWUAEHJ-HNNXBMFYSA-N 1 3 301.434 2.083 50 30 DEEAHO C[NH+]=C(NCc1ccccc1)N[C@H]1CCN(C2CCCC2)C1 ZINC000083512679 192371899 /nfs/dbraw/zinc/37/18/99/192371899.db2.gz NPKULKGVMRXTKB-INIZCTEOSA-N 1 3 300.450 2.369 50 30 DEEAHO C[NH+]=C(NCc1ccccn1)NCC(C)(C)N1CCCCC1 ZINC000084325924 684002734 /nfs/dbraw/zinc/00/27/34/684002734.db2.gz CGCIZKRYGVUMMJ-UHFFFAOYSA-N 1 3 303.454 2.011 50 30 DEEAHO C=C(C)CN1CCC(NC(=O)NCC[N@H+]2CCCC[C@H]2C)CC1 ZINC000069569399 402231701 /nfs/dbraw/zinc/23/17/01/402231701.db2.gz LCRONDZBOZEILN-MRXNPFEDSA-N 1 3 322.497 2.201 50 30 DEEAHO C=C(C)CN1CCC(NC(=O)NCC[N@@H+]2CCCC[C@H]2C)CC1 ZINC000069569399 402231706 /nfs/dbraw/zinc/23/17/06/402231706.db2.gz LCRONDZBOZEILN-MRXNPFEDSA-N 1 3 322.497 2.201 50 30 DEEAHO COC[C@@H]1C[N@H+](C)CC12CCN(Cc1ccc(C#N)cc1)CC2 ZINC000169789828 355983429 /nfs/dbraw/zinc/98/34/29/355983429.db2.gz YYONLEWZPKOSKD-SFHVURJKSA-N 1 3 313.445 2.348 50 30 DEEAHO COC[C@@H]1C[N@@H+](C)CC12CCN(Cc1ccc(C#N)cc1)CC2 ZINC000169789828 355983433 /nfs/dbraw/zinc/98/34/33/355983433.db2.gz YYONLEWZPKOSKD-SFHVURJKSA-N 1 3 313.445 2.348 50 30 DEEAHO COC[C@H]1C[N@H+](C)CC12CCN(Cc1cccc(C#N)c1)CC2 ZINC000169789833 355984026 /nfs/dbraw/zinc/98/40/26/355984026.db2.gz MWAQQPIPGDAELG-GOSISDBHSA-N 1 3 313.445 2.348 50 30 DEEAHO COC[C@H]1C[N@@H+](C)CC12CCN(Cc1cccc(C#N)c1)CC2 ZINC000169789833 355984029 /nfs/dbraw/zinc/98/40/29/355984029.db2.gz MWAQQPIPGDAELG-GOSISDBHSA-N 1 3 313.445 2.348 50 30 DEEAHO C=C(C)CN1CCC(NC(=O)NCC[N@H+]2CCCC[C@@H]2C)CC1 ZINC000069569401 402231461 /nfs/dbraw/zinc/23/14/61/402231461.db2.gz LCRONDZBOZEILN-INIZCTEOSA-N 1 3 322.497 2.201 50 30 DEEAHO C=C(C)CN1CCC(NC(=O)NCC[N@@H+]2CCCC[C@@H]2C)CC1 ZINC000069569401 402231465 /nfs/dbraw/zinc/23/14/65/402231465.db2.gz LCRONDZBOZEILN-INIZCTEOSA-N 1 3 322.497 2.201 50 30 DEEAHO OCC#Cc1ccc(CN2CCC3(CC[NH2+]CC3)CC2)s1 ZINC000072146977 191052866 /nfs/dbraw/zinc/05/28/66/191052866.db2.gz UDGKNHPQNAQFRC-UHFFFAOYSA-N 1 3 304.459 2.058 50 30 DEEAHO C=CCNC(NCc1ccccn1)=[NH+]C[C@H](C)N(CC)CC ZINC000072271901 401705656 /nfs/dbraw/zinc/70/56/56/401705656.db2.gz IREFFQJKKCOFPF-HNNXBMFYSA-N 1 3 303.454 2.033 50 30 DEEAHO Cc1c(C[NH2+]CCCCN2C[C@@H](C)O[C@@H](C)C2)cc(C#N)n1C ZINC000126819884 401709643 /nfs/dbraw/zinc/70/96/43/401709643.db2.gz GLCBAAOAXUHOSM-GASCZTMLSA-N 1 3 318.465 2.184 50 30 DEEAHO Cc1c(C[NH2+]CCCCN2C[C@H](C)O[C@@H](C)C2)cc(C#N)n1C ZINC000126820398 401710003 /nfs/dbraw/zinc/71/00/03/401710003.db2.gz GLCBAAOAXUHOSM-GJZGRUSLSA-N 1 3 318.465 2.184 50 30 DEEAHO C=CCNC(NCc1ccccn1)=[NH+]C[C@@H](C)N(CC)CC ZINC000072271902 401705428 /nfs/dbraw/zinc/70/54/28/401705428.db2.gz IREFFQJKKCOFPF-OAHLLOKOSA-N 1 3 303.454 2.033 50 30 DEEAHO C=CCNCc1ccc(OC[C@@H](O)C[NH+](CC)CC)c(OC)c1 ZINC000015065171 518953417 /nfs/dbraw/zinc/95/34/17/518953417.db2.gz AMQGOYZBRLODEH-INIZCTEOSA-N 1 3 322.449 2.052 50 30 DEEAHO C[NH+]=C(NCc1ccccc1)N[C@@H]1CCN(C2CCCC2)C1 ZINC000083512677 192371793 /nfs/dbraw/zinc/37/17/93/192371793.db2.gz NPKULKGVMRXTKB-MRXNPFEDSA-N 1 3 300.450 2.369 50 30 DEEAHO CN1CC[NH+](C[C@@H]2CCCN(Cc3ccc(C#N)cc3)C2)CC1 ZINC000216374131 402288523 /nfs/dbraw/zinc/28/85/23/402288523.db2.gz YDTJYBBGXFBDFI-IBGZPJMESA-N 1 3 312.461 2.018 50 30 DEEAHO CN(CCCNC(=[NH2+])NCc1ccco1)Cc1ccccc1 ZINC000058162912 402099163 /nfs/dbraw/zinc/09/91/63/402099163.db2.gz PIMHBINEKWEUCD-UHFFFAOYSA-N 1 3 300.406 2.206 50 30 DEEAHO C=C(C)CN1CCC(NC(NCCc2ccco2)=[NH+]C)CC1 ZINC000097141385 684055304 /nfs/dbraw/zinc/05/53/04/684055304.db2.gz LZTGEKMBUXHYPS-UHFFFAOYSA-N 1 3 304.438 2.028 50 30 DEEAHO