smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(CNC(=[NH2+])Nc1ncccc1[N+](=O)[O-])OC ZINC000225240186 352000901 /nfs/dbraw/zinc/00/09/01/352000901.db2.gz KNAFPURBJKMOGX-UHFFFAOYSA-N 1 1 269.261 0.335 40 30 CCEBMO C#CC(C)(C)OC[C@@H](O)C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000016579037 348049127 /nfs/dbraw/zinc/04/91/27/348049127.db2.gz AXZMNDHSZQMVOX-UPJWGTAASA-N 1 1 255.358 0.885 40 30 CCEBMO Cc1ncc2c(n1)CCC1=C2OS(=O)(=O)C[C@@H]1[NH+](C)C ZINC000031818786 348127887 /nfs/dbraw/zinc/12/78/87/348127887.db2.gz MLRSHYZTTJSULQ-LBPRGKRZSA-N 1 1 295.364 0.733 40 30 CCEBMO Cc1cc(C)n(CC(=O)N2CC[NH+](C)CC2)c(=O)c1C#N ZINC000409412333 389377640 /nfs/dbraw/zinc/37/76/40/389377640.db2.gz JRWDQCFPDPZLEK-UHFFFAOYSA-N 1 1 288.351 0.111 40 30 CCEBMO N#Cc1ccc(C[N@@H+]2CCN3C(=O)NC[C@H]3C2)cc1 ZINC000085436132 179062955 /nfs/dbraw/zinc/06/29/55/179062955.db2.gz AIFRASUHXHCRKC-ZDUSSCGKSA-N 1 1 256.309 0.768 40 30 biogenic,in-vitro CCEBMO N#Cc1ccc(C[N@H+]2CCN3C(=O)NC[C@H]3C2)cc1 ZINC000085436132 179062957 /nfs/dbraw/zinc/06/29/57/179062957.db2.gz AIFRASUHXHCRKC-ZDUSSCGKSA-N 1 1 256.309 0.768 40 30 biogenic,in-vitro CCEBMO C=CCNC(=O)C[NH+]1CCC(NC(=O)c2ccco2)CC1 ZINC000004908825 170039735 /nfs/dbraw/zinc/03/97/35/170039735.db2.gz CSIDNYFHVUTQMH-UHFFFAOYSA-N 1 1 291.351 0.776 40 30 CCEBMO NC(=S)N/[NH+]=C/c1ccc(N2CCOCC2)cc1 ZINC000000565200 347950791 /nfs/dbraw/zinc/95/07/91/347950791.db2.gz QNXVGQNACGSIOY-NTEUORMPSA-N 1 1 264.354 0.690 40 30 CCEBMO C=C(C)CNC(=S)NCCC[NH+]1CCOCC1 ZINC000019690547 526624993 /nfs/dbraw/zinc/62/49/93/526624993.db2.gz ZBGJCGYKWYTFDX-UHFFFAOYSA-N 1 1 257.403 0.749 40 30 CCEBMO CC(C)(C=NO)N(O)C=C[N+](=O)C(C)(C)C=NO ZINC000017265524 348053496 /nfs/dbraw/zinc/05/34/96/348053496.db2.gz ZAYVCYLYBYGFOQ-JLRQDUNFSA-N 1 1 258.278 0.626 40 30 CCEBMO NN=C(N)SCCCCCCSC(N)=[NH+]N ZINC000017290066 348053820 /nfs/dbraw/zinc/05/38/20/348053820.db2.gz BSCUKRJCQHGCGU-UHFFFAOYSA-N 1 1 264.424 0.390 40 30 CCEBMO C=CC[N@H+]1C[C@@H]2COC[C@H](C(=O)N3CCCCO3)[C@@H]2C1 ZINC000096065256 185084318 /nfs/dbraw/zinc/08/43/18/185084318.db2.gz KPYOZAOJGWXECK-MCIONIFRSA-N 1 1 280.368 0.921 40 30 CCEBMO N/N=C1/C2CN3CC1(Cc1ccccc1)C[N@@H+](C2)CC3 ZINC000104249431 349712925 /nfs/dbraw/zinc/71/29/25/349712925.db2.gz MLJGOEPWXHETFZ-SDXDJHTJSA-N 1 1 270.380 0.791 40 30 CCEBMO N=C(N)Nc1nc(CSCCC(N)=[NH2+])cs1 ZINC000022059281 283262265 /nfs/dbraw/zinc/26/22/65/283262265.db2.gz FANULGZDUAVRRS-UHFFFAOYSA-N 1 1 258.376 0.607 40 30 in-vitro CCEBMO CN1CCN(CC#N)[C@@]2(CC[N@@H+](Cc3ccoc3)C2)C1=O ZINC000096076922 277103907 /nfs/dbraw/zinc/10/39/07/277103907.db2.gz OUPDKTVLJHMZBW-OAHLLOKOSA-N 1 1 288.351 0.522 40 30 CCEBMO Cn1c(C=NNC2=NCCCN2)c[n+]2ccccc12 ZINC000253387978 352532141 /nfs/dbraw/zinc/53/21/41/352532141.db2.gz LFWDVOGJSYMHFU-CXUHLZMHSA-N 1 1 257.321 0.037 40 30 CCEBMO C=CC[N@@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NC2CC2)O1 ZINC000030878682 348121244 /nfs/dbraw/zinc/12/12/44/348121244.db2.gz VAACTQULEFDPCO-IHRRRGAJSA-N 1 1 282.384 0.681 40 30 biogenic,in-vitro CCEBMO Cc1cc(N2CCOCC2)ccc1/C=[NH+]/NC(N)=S ZINC000409086711 389377060 /nfs/dbraw/zinc/37/70/60/389377060.db2.gz GUHNBXIBCRIOMW-OQLLNIDSSA-N 1 1 278.381 0.999 40 30 CCEBMO CCCCCCC(=CN=NC(N)=[NH2+])N=NC(N)N ZINC000104392248 349716343 /nfs/dbraw/zinc/71/63/43/349716343.db2.gz DTSXGRIRFLYRBH-DUGOVBPYSA-N 1 1 254.342 0.265 40 30 CCEBMO C#CC[N@@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NC2CC2)O1 ZINC000030878705 348121341 /nfs/dbraw/zinc/12/13/41/348121341.db2.gz DHWZDHQHONEXMP-IHRRRGAJSA-N 1 1 280.368 0.129 40 30 biogenic,in-vitro CCEBMO CNC(=O)[C@H]1C[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@@H]2N1C ZINC000096182491 389048171 /nfs/dbraw/zinc/04/81/71/389048171.db2.gz LEDFYOOITWTRNF-OAGGEKHMSA-N 1 1 298.390 0.809 40 30 CCEBMO CNC(=O)[C@H]1C[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2[N@@H+]1C ZINC000096182491 389048175 /nfs/dbraw/zinc/04/81/75/389048175.db2.gz LEDFYOOITWTRNF-OAGGEKHMSA-N 1 1 298.390 0.809 40 30 CCEBMO CNC(=O)[C@H]1C[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2[N@H+]1C ZINC000096182491 389048179 /nfs/dbraw/zinc/04/81/79/389048179.db2.gz LEDFYOOITWTRNF-OAGGEKHMSA-N 1 1 298.390 0.809 40 30 CCEBMO CCOC(=O)c1sc(NC(N)=[NH2+])nc1COC ZINC000020168226 171041028 /nfs/dbraw/zinc/04/10/28/171041028.db2.gz IWOBRPSXOPPIJX-UHFFFAOYSA-N 1 1 258.303 0.371 40 30 CCEBMO C=CC[N@@H+]1Cc2nnn(C)c2[C@H](COCC(=O)N(C)C)C1 ZINC000096068826 185085477 /nfs/dbraw/zinc/08/54/77/185085477.db2.gz OYZMWBRJZSVRMY-NSHDSACASA-N 1 1 293.371 0.005 40 30 CCEBMO C=CC[N@H+]1Cc2nnn(C)c2[C@H](COCC(=O)N(C)C)C1 ZINC000096068826 185085478 /nfs/dbraw/zinc/08/54/78/185085478.db2.gz OYZMWBRJZSVRMY-NSHDSACASA-N 1 1 293.371 0.005 40 30 CCEBMO C=CCNc1nc(N2CCOCC2)nc(NCC=C)[nH+]1 ZINC000005255860 348001590 /nfs/dbraw/zinc/00/15/90/348001590.db2.gz UKTUBKLVHVEWKH-UHFFFAOYSA-N 1 1 276.344 0.904 40 30 CCEBMO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1 ZINC000096184346 389048485 /nfs/dbraw/zinc/04/84/85/389048485.db2.gz JNLLCCBWOXCVFP-NWDGAFQWSA-N 1 1 296.396 0.443 40 30 CCEBMO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1 ZINC000096184346 389048487 /nfs/dbraw/zinc/04/84/87/389048487.db2.gz JNLLCCBWOXCVFP-NWDGAFQWSA-N 1 1 296.396 0.443 40 30 CCEBMO COc1ccc(S(=O)(=O)N/N=C\C[NH+](C)C)cc1 ZINC000031960897 348129381 /nfs/dbraw/zinc/12/93/81/348129381.db2.gz YUSPOTSUCBYZIR-WQLSENKSSA-N 1 1 271.342 0.521 40 30 CCEBMO C=CC[N@H+]1C[C@@H]2COC[C@@H](C(=O)N3CCCCO3)[C@@H]2C1 ZINC000096064490 185084198 /nfs/dbraw/zinc/08/41/98/185084198.db2.gz KPYOZAOJGWXECK-MGPQQGTHSA-N 1 1 280.368 0.921 40 30 CCEBMO OCC[NH+]1CCN([C@@H]2/C(=N/O)[C@@H]3CC[C@H]2C3)CC1 ZINC000100971167 389072278 /nfs/dbraw/zinc/07/22/78/389072278.db2.gz ZFIBVWVOPMQOBT-VILMDYSKSA-N 1 1 253.346 0.225 40 30 CCEBMO COCC1(O)CC[NH+](CC(=O)N[C@](C)(C#N)C(C)C)CC1 ZINC000330494753 328462195 /nfs/dbraw/zinc/46/21/95/328462195.db2.gz VIGZJZBLWCZGAT-CQSZACIVSA-N 1 1 297.399 0.514 40 30 CCEBMO C=CCNC(=O)C[NH+]1CCC(O)(c2ccccn2)CC1 ZINC000012114352 388778880 /nfs/dbraw/zinc/77/88/80/388778880.db2.gz HKYLEHAQVKGUEW-UHFFFAOYSA-N 1 1 275.352 0.667 40 30 CCEBMO C=CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COC ZINC000067870662 388947074 /nfs/dbraw/zinc/94/70/74/388947074.db2.gz NJACEEZRKWWBTR-SOUVJXGZSA-N 1 1 295.427 0.577 40 30 biogenic,in-vitro CCEBMO C=CCO[C@@H]1C[C@H]2CN(c3cc(OC)ncn3)CC[N@H+]2C1 ZINC000096183233 349618038 /nfs/dbraw/zinc/61/80/38/349618038.db2.gz SWUWDBSPWOXHSZ-QWHCGFSZSA-N 1 1 290.367 0.951 40 30 CCEBMO C#CCNC(=O)[C@H]1O[C@H](CC[N@H+](C)CC=C)CC[C@@H]1O ZINC000030879136 348121384 /nfs/dbraw/zinc/12/13/84/348121384.db2.gz DNCBIAFLHOTGDA-IHRRRGAJSA-N 1 1 280.368 0.152 40 30 biogenic,in-vitro CCEBMO C[N@H+]1CCC[C@H](COc2nc(N)cc(N)c2C#N)C1 ZINC000044018775 348316004 /nfs/dbraw/zinc/31/60/04/348316004.db2.gz VGZMXKZYNPYQFQ-VIFPVBQESA-N 1 1 261.329 0.838 40 30 CCEBMO CN1CCN(CC#N)[C@]2(CC[N@@H+](Cc3ccoc3)C2)C1=O ZINC000096076921 185089103 /nfs/dbraw/zinc/08/91/03/185089103.db2.gz OUPDKTVLJHMZBW-HNNXBMFYSA-N 1 1 288.351 0.522 40 30 CCEBMO C=CCNC(=S)N/N=C1/C2CN3CC1(C)C[N@H+](C2)CC3 ZINC000104249581 349712875 /nfs/dbraw/zinc/71/28/75/349712875.db2.gz AWPBCOABBYFXFL-VBKFSLOCSA-N 1 1 293.440 0.260 40 30 CCEBMO CC1=CC[N@@H+](CCNC(=O)Cn2ncn(C)c2=O)CC1 ZINC000328772643 389136947 /nfs/dbraw/zinc/13/69/47/389136947.db2.gz JTZZLZNKSCCTDU-UHFFFAOYSA-N 1 1 279.344 0.190 40 30 CCEBMO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](CC#CCO)C1 ZINC000037229997 388844991 /nfs/dbraw/zinc/84/49/91/388844991.db2.gz YMPARQHFOKPMLE-QWHCGFSZSA-N 1 1 258.321 0.263 40 30 CCEBMO COCC1(O)CC[NH+](CC(=O)N[C@@](C)(C#N)C(C)C)CC1 ZINC000330494752 389235550 /nfs/dbraw/zinc/23/55/50/389235550.db2.gz VIGZJZBLWCZGAT-AWEZNQCLSA-N 1 1 297.399 0.514 40 30 CCEBMO C=CCN1C[C@H](C(=O)N2CC[NH+](CC(=C)C)CC2)CC1=O ZINC000072398277 176396365 /nfs/dbraw/zinc/39/63/65/176396365.db2.gz NIMKZWLQIWTXAO-CQSZACIVSA-N 1 1 291.395 0.741 40 30 CCEBMO COc1ccc(S(=O)(=O)N/N=C/C[NH+](C)C)cc1 ZINC000016941028 348051122 /nfs/dbraw/zinc/05/11/22/348051122.db2.gz YUSPOTSUCBYZIR-XYOKQWHBSA-N 1 1 271.342 0.521 40 30 CCEBMO C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1cnn(C)c1 ZINC000096055616 185076678 /nfs/dbraw/zinc/07/66/78/185076678.db2.gz LRVDZOQFMDLEKY-QWHCGFSZSA-N 1 1 260.341 0.781 40 30 CCEBMO CC(C)(C)OC(=O)[C@H]([NH3+])CCCCOS(C)(=O)=O ZINC000096028487 349616589 /nfs/dbraw/zinc/61/65/89/349616589.db2.gz KLMCLTKAPINUTP-SECBINFHSA-N 1 1 281.374 0.802 40 30 CCEBMO C=CCOC[C@H]1CNC(=O)[C@@H]2CC[N@@H+](CCOC)CC[C@H]12 ZINC000096041107 185069555 /nfs/dbraw/zinc/06/95/55/185069555.db2.gz DKWYBTOMFSRRBJ-RBSFLKMASA-N 1 1 296.411 0.910 40 30 CCEBMO CC(C)(C)OC(=O)[C@@H]([NH3+])CCCCOS(C)(=O)=O ZINC000096028488 349616595 /nfs/dbraw/zinc/61/65/95/349616595.db2.gz KLMCLTKAPINUTP-VIFPVBQESA-N 1 1 281.374 0.802 40 30 CCEBMO C[NH+]1CCN(C(=O)/C=C/Cn2cc(C#N)cn2)CC1 ZINC000096528716 389064941 /nfs/dbraw/zinc/06/49/41/389064941.db2.gz ONULESUQTKZJCJ-NSCUHMNNSA-N 1 1 259.313 0.085 40 30 CCEBMO C=C(C)C[NH+]1CCN(C(=O)CCn2nnnc2C)CC1 ZINC000072398274 176396595 /nfs/dbraw/zinc/39/65/95/176396595.db2.gz QMANRBICXWVGRY-UHFFFAOYSA-N 1 1 278.360 0.092 40 30 CCEBMO CNC(=S)N/[NH+]=C/c1ccc(N2CCOCC2)cc1 ZINC000006319962 136394624 /nfs/dbraw/zinc/39/46/24/136394624.db2.gz QUIMHCGJFIFRRE-XNTDXEJSSA-N 1 1 278.381 0.951 40 30 CCEBMO CN(C)c1ccc(C=[NH+]NC(N)=N[N+](=O)[O-])cc1 ZINC000031911541 348128315 /nfs/dbraw/zinc/12/83/15/348128315.db2.gz NFZXSGOXURJQIX-GHXNOFRVSA-N 1 1 250.262 0.183 40 30 CCEBMO C=CCN1CCOC[C@@]2(C[N@@H+](CC3CC3)CCO2)C1 ZINC000096049802 389044083 /nfs/dbraw/zinc/04/40/83/389044083.db2.gz JYEJYLBJQKJQTO-HNNXBMFYSA-N 1 1 266.385 0.986 40 30 CCEBMO N/N=C1/C2CN3CC1(Cc1ccc(O)cc1)C[N@@H+](C2)CC3 ZINC000104547395 349716531 /nfs/dbraw/zinc/71/65/31/349716531.db2.gz TUWYHSADVZWVIX-SDXDJHTJSA-N 1 1 286.379 0.497 40 30 CCEBMO OCC[NH+]1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 ZINC000100971166 349660639 /nfs/dbraw/zinc/66/06/39/349660639.db2.gz ZFIBVWVOPMQOBT-SRLDTDKHSA-N 1 1 253.346 0.225 40 30 CCEBMO C#CC[N@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COC ZINC000020503923 388796041 /nfs/dbraw/zinc/79/60/41/388796041.db2.gz VTGDBWDLNWJQMX-SOUVJXGZSA-N 1 1 293.411 0.024 40 30 biogenic,in-vitro CCEBMO Cc1ncc2c(n1)CCC1=C2OS(=O)(=O)C[C@H]1[NH+](C)C ZINC000031818782 348127845 /nfs/dbraw/zinc/12/78/45/348127845.db2.gz MLRSHYZTTJSULQ-GFCCVEGCSA-N 1 1 295.364 0.733 40 30 CCEBMO C=CCO[C@@H]1C[C@H]2CN(Cc3nccn3C)CC[N@H+]2C1 ZINC000096183218 256805240 /nfs/dbraw/zinc/80/52/40/256805240.db2.gz ZEWPVZCXYWMLQM-UONOGXRCSA-N 1 1 276.384 0.881 40 30 CCEBMO N#Cc1ccc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000010505616 397372899 /nfs/dbraw/zinc/37/28/99/397372899.db2.gz HBHJRISJYIFEGP-UHFFFAOYSA-N 1 1 286.335 0.694 40 30 CCEBMO C=CCOc1ccc(C[NH2+]CCNCCO)cc1 ZINC000022075915 171352326 /nfs/dbraw/zinc/35/23/26/171352326.db2.gz XUYPDNWLZFZXLG-UHFFFAOYSA-N 1 1 250.342 0.923 40 30 CCEBMO C#CC[N@@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N2CCCC2)O1 ZINC000030879248 388829921 /nfs/dbraw/zinc/82/99/21/388829921.db2.gz UOGGQVWGXUAMIF-KKUMJFAQSA-N 1 1 294.395 0.472 40 30 biogenic,in-vitro CCEBMO C=CC[N@H+]1CC[C@H]2OCC[C@@]2(C(=O)N2CCOCC2)C1 ZINC000096038727 185069203 /nfs/dbraw/zinc/06/92/03/185069203.db2.gz CQYHUUUYMSGXJM-UKRRQHHQSA-N 1 1 280.368 0.512 40 30 CCEBMO C#CC(C)(C)OC[C@@H](O)C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000035360282 388836594 /nfs/dbraw/zinc/83/65/94/388836594.db2.gz AXZMNDHSZQMVOX-AVGNSLFASA-N 1 1 255.358 0.885 40 30 CCEBMO C=CCN1C[C@@H](C(=O)N2CC[NH+](CC(=C)C)CC2)CC1=O ZINC000072398278 176396628 /nfs/dbraw/zinc/39/66/28/176396628.db2.gz NIMKZWLQIWTXAO-AWEZNQCLSA-N 1 1 291.395 0.741 40 30 CCEBMO C=CC[N@H+]1CC[C@H](O)[C@@H](n2cnc3c2ncnc3N)CC1 ZINC000257282625 190026082 /nfs/dbraw/zinc/02/60/82/190026082.db2.gz OUNUIGCGDHDVNB-QWRGUYRKSA-N 1 1 288.355 0.592 40 30 CCEBMO C=CCN1CCOC[C@]2(C[N@@H+](CC3CC3)CCO2)C1 ZINC000096049801 389043338 /nfs/dbraw/zinc/04/33/38/389043338.db2.gz JYEJYLBJQKJQTO-OAHLLOKOSA-N 1 1 266.385 0.986 40 30 CCEBMO C=CCO[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)CC[N@H+]2C1 ZINC000096183215 389048480 /nfs/dbraw/zinc/04/84/80/389048480.db2.gz BDGVPJCSJUSXBT-LSDHHAIUSA-N 1 1 276.384 0.881 40 30 CCEBMO CCCCCCC(=CN=NC(N)=[NH2+])N=NC(N)N ZINC000008622574 170343283 /nfs/dbraw/zinc/34/32/83/170343283.db2.gz DTSXGRIRFLYRBH-BSHIDLADSA-N 1 1 254.342 0.265 40 30 CCEBMO C=CCN1CC[N@@H+](C)C2(CCN(C(=O)N(C)C)CC2)C1=O ZINC000096050075 185074029 /nfs/dbraw/zinc/07/40/29/185074029.db2.gz XJMZZXDPSJSIOQ-UHFFFAOYSA-N 1 1 294.399 0.463 40 30 CCEBMO C=CCN1CC[N@H+](C)C2(CCN(C(=O)N(C)C)CC2)C1=O ZINC000096050075 185074032 /nfs/dbraw/zinc/07/40/32/185074032.db2.gz XJMZZXDPSJSIOQ-UHFFFAOYSA-N 1 1 294.399 0.463 40 30 CCEBMO C#CCN(C)C(=O)[C@@H]1CCC[N@@H+]1[C@H](CC(C)C)C(=O)NC ZINC000096112952 185100975 /nfs/dbraw/zinc/10/09/75/185100975.db2.gz GEFJAARDYQRPJJ-UONOGXRCSA-N 1 1 293.411 0.703 40 30 biogenic,in-vitro CCEBMO C=CC[N@@H+]1Cc2nnn(C)c2[C@@H](COCC(=O)N(C)C)C1 ZINC000096068825 185085994 /nfs/dbraw/zinc/08/59/94/185085994.db2.gz OYZMWBRJZSVRMY-LLVKDONJSA-N 1 1 293.371 0.005 40 30 CCEBMO C=CC[N@H+]1Cc2nnn(C)c2[C@@H](COCC(=O)N(C)C)C1 ZINC000096068825 185085996 /nfs/dbraw/zinc/08/59/96/185085996.db2.gz OYZMWBRJZSVRMY-LLVKDONJSA-N 1 1 293.371 0.005 40 30 CCEBMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=S)NCCOC ZINC000008300539 388764953 /nfs/dbraw/zinc/76/49/53/388764953.db2.gz YOWSOTXREKALRB-RWMBFGLXSA-N 1 1 283.441 0.993 40 30 biogenic,in-vitro CCEBMO C=CC[N@H+]1CCO[C@H]2[C@H](OCC(=O)N(C)C)CC[C@@H]21 ZINC000096065774 185084812 /nfs/dbraw/zinc/08/48/12/185084812.db2.gz CBVDTICFYUXQRB-OUCADQQQSA-N 1 1 268.357 0.509 40 30 CCEBMO C=CC[N@@H+]1CCO[C@H]2[C@H](OCC(=O)N(C)C)CC[C@@H]21 ZINC000096065774 185084813 /nfs/dbraw/zinc/08/48/13/185084813.db2.gz CBVDTICFYUXQRB-OUCADQQQSA-N 1 1 268.357 0.509 40 30 CCEBMO C=CCN1C(=O)CO[C@@H]2C[N@@H+](Cc3ccco3)C[C@H]21 ZINC000096246301 389056116 /nfs/dbraw/zinc/05/61/16/389056116.db2.gz ANIZUSNYIRFQHI-CHWSQXEVSA-N 1 1 262.309 0.877 40 30 CCEBMO C=CCN1C(=O)CO[C@@H]2C[N@H+](Cc3ccco3)C[C@H]21 ZINC000096246301 389056120 /nfs/dbraw/zinc/05/61/20/389056120.db2.gz ANIZUSNYIRFQHI-CHWSQXEVSA-N 1 1 262.309 0.877 40 30 CCEBMO CCCCCCCCC[N@H+]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000001552264 347955816 /nfs/dbraw/zinc/95/58/16/347955816.db2.gz FTSCEGKYKXESFF-XGUBFFRZSA-N 1 1 289.416 0.496 40 30 CCEBMO N#Cc1cccc(S(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000021507033 171308467 /nfs/dbraw/zinc/30/84/67/171308467.db2.gz TUDAQYGVCPYVGY-UHFFFAOYSA-N 1 1 251.311 0.152 40 30 CCEBMO C[N@H+]1CCC[C@@H](COc2nc(N)cc(N)c2C#N)C1 ZINC000044018777 348316187 /nfs/dbraw/zinc/31/61/87/348316187.db2.gz VGZMXKZYNPYQFQ-SECBINFHSA-N 1 1 261.329 0.838 40 30 CCEBMO C=CCO[C@H]1C[N@@H+](Cc2cnn(C)c2)[C@@H]2COC[C@H]12 ZINC000096185003 389048157 /nfs/dbraw/zinc/04/81/57/389048157.db2.gz OMJRFXLFEGYUHL-MJBXVCDLSA-N 1 1 263.341 0.822 40 30 CCEBMO C=CCO[C@H]1C[N@H+](Cc2cnn(C)c2)[C@@H]2COC[C@H]12 ZINC000096185003 389048158 /nfs/dbraw/zinc/04/81/58/389048158.db2.gz OMJRFXLFEGYUHL-MJBXVCDLSA-N 1 1 263.341 0.822 40 30 CCEBMO C=CC[N@H+]1CC[C@H]2O[C@@H](C(=O)N3CCOCC3)CC[C@H]21 ZINC000096187248 389048340 /nfs/dbraw/zinc/04/83/40/389048340.db2.gz VLBMVGWXYOIHRG-MGPQQGTHSA-N 1 1 280.368 0.653 40 30 CCEBMO C[NH+]1CCN(c2cc3nc(N)c(C#N)nc3cc2F)CC1 ZINC000004708210 277112657 /nfs/dbraw/zinc/11/26/57/277112657.db2.gz RJDSAYGIXXWEEX-UHFFFAOYSA-N 1 1 286.314 0.975 40 30 CCEBMO