smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[N@H+](C)CCC[NH2+]CC[N+](=O)[O-] 905276613 582646820 /nfs/dbraw/zinc/64/68/20/582646820.db2.gz YXKRRMDBCRXNSG-UHFFFAOYSA-N 2 2 199.254 -0.192 20 30 ABEDLP C#CC[N@@H+](C)CCC[NH2+]CC[N+](=O)[O-] 905276613 582646821 /nfs/dbraw/zinc/64/68/21/582646821.db2.gz YXKRRMDBCRXNSG-UHFFFAOYSA-N 2 2 199.254 -0.192 20 30 ABEDLP C[C@@H]1CC(N=NC2=[NH+]CCN2)C[N@@H+]1C 841660141 583117283 /nfs/dbraw/zinc/11/72/83/583117283.db2.gz FYBIZLRRXHGWRU-SSDOTTSWSA-N 2 2 195.270 -0.385 20 30 ABEDLP C[C@@H]1CC(N=NC2=[NH+]CCN2)C[N@H+]1C 841660141 583117284 /nfs/dbraw/zinc/11/72/84/583117284.db2.gz FYBIZLRRXHGWRU-SSDOTTSWSA-N 2 2 195.270 -0.385 20 30 ABEDLP C[C@H]1C[N@H+](C)CC1N=NC1=[NH+]CCN1 841662410 583117337 /nfs/dbraw/zinc/11/73/37/583117337.db2.gz XIBWALOBUURLDW-ZETCQYMHSA-N 2 2 195.270 -0.527 20 30 ABEDLP C[C@H]1C[N@@H+](C)CC1N=NC1=[NH+]CCN1 841662410 583117339 /nfs/dbraw/zinc/11/73/39/583117339.db2.gz XIBWALOBUURLDW-ZETCQYMHSA-N 2 2 195.270 -0.527 20 30 ABEDLP C[C@@H]1C[N@H+](C)CC1N=NC1=[NH+]CCN1 841662408 583117375 /nfs/dbraw/zinc/11/73/75/583117375.db2.gz XIBWALOBUURLDW-SSDOTTSWSA-N 2 2 195.270 -0.527 20 30 ABEDLP C[C@@H]1C[N@@H+](C)CC1N=NC1=[NH+]CCN1 841662408 583117379 /nfs/dbraw/zinc/11/73/79/583117379.db2.gz XIBWALOBUURLDW-SSDOTTSWSA-N 2 2 195.270 -0.527 20 30 ABEDLP C[C@H]1CC(N=NC2=[NH+]CCN2)C[N@@H+]1C 841660159 583117637 /nfs/dbraw/zinc/11/76/37/583117637.db2.gz FYBIZLRRXHGWRU-ZETCQYMHSA-N 2 2 195.270 -0.385 20 30 ABEDLP C[C@H]1CC(N=NC2=[NH+]CCN2)C[N@H+]1C 841660159 583117639 /nfs/dbraw/zinc/11/76/39/583117639.db2.gz FYBIZLRRXHGWRU-ZETCQYMHSA-N 2 2 195.270 -0.385 20 30 ABEDLP C#CC[N@H+]1CCC[C@H](NC(N)=[NH2+])C1 887323587 583508215 /nfs/dbraw/zinc/50/82/15/583508215.db2.gz AOCICLJLOGNGIL-QMMMGPOBSA-N 2 2 180.255 -0.433 20 30 ABEDLP C#CC[N@@H+]1CCC[C@H](NC(N)=[NH2+])C1 887323587 583508217 /nfs/dbraw/zinc/50/82/17/583508217.db2.gz AOCICLJLOGNGIL-QMMMGPOBSA-N 2 2 180.255 -0.433 20 30 ABEDLP C#CC[N@H+]1CCC[C@@H](NC(N)=[NH2+])C1 887323586 583508458 /nfs/dbraw/zinc/50/84/58/583508458.db2.gz AOCICLJLOGNGIL-MRVPVSSYSA-N 2 2 180.255 -0.433 20 30 ABEDLP C#CC[N@@H+]1CCC[C@@H](NC(N)=[NH2+])C1 887323586 583508461 /nfs/dbraw/zinc/50/84/61/583508461.db2.gz AOCICLJLOGNGIL-MRVPVSSYSA-N 2 2 180.255 -0.433 20 30 ABEDLP COCC#CC[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 306758170 491055460 /nfs/dbraw/zinc/05/54/60/491055460.db2.gz OFDKUEGJPJERPI-GHMZBOCLSA-N 2 2 194.278 -0.213 20 30 ABEDLP COCC#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 306758171 491055487 /nfs/dbraw/zinc/05/54/87/491055487.db2.gz OFDKUEGJPJERPI-PHIMTYICSA-N 2 2 194.278 -0.213 20 30 ABEDLP COCC#CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 306758171 491055488 /nfs/dbraw/zinc/05/54/88/491055488.db2.gz OFDKUEGJPJERPI-PHIMTYICSA-N 2 2 194.278 -0.213 20 30 ABEDLP COCC#CC[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 306758172 491055534 /nfs/dbraw/zinc/05/55/34/491055534.db2.gz OFDKUEGJPJERPI-QWRGUYRKSA-N 2 2 194.278 -0.213 20 30 ABEDLP CNC(NCCn1cc[nH+]c1)=[NH+]C 306763145 697732811 /nfs/dbraw/zinc/73/28/11/697732811.db2.gz FWOZVDMCOGBLCR-UHFFFAOYSA-N 2 2 181.243 -0.322 20 30 ABEDLP C=CCCCNC(C[NH3+])C[NH3+] 388493422 697970107 /nfs/dbraw/zinc/97/01/07/697970107.db2.gz ILTILUFXXCMBCJ-UHFFFAOYSA-N 2 2 157.261 -0.172 20 30 ABEDLP CNC(NC[C@@H]1CC[N@@H+]1C)=[NH+]C 712338177 698058672 /nfs/dbraw/zinc/05/86/72/698058672.db2.gz TUBPUCWSWJFVKR-ZETCQYMHSA-N 2 2 170.260 -0.515 20 30 ABEDLP CNC(NC[C@@H]1CC[N@H+]1C)=[NH+]C 712338177 698058679 /nfs/dbraw/zinc/05/86/79/698058679.db2.gz TUBPUCWSWJFVKR-ZETCQYMHSA-N 2 2 170.260 -0.515 20 30 ABEDLP CNC(NC[C@H]1CC[N@@H+]1C)=[NH+]C 712338175 698058866 /nfs/dbraw/zinc/05/88/66/698058866.db2.gz TUBPUCWSWJFVKR-SSDOTTSWSA-N 2 2 170.260 -0.515 20 30 ABEDLP CNC(NC[C@H]1CC[N@H+]1C)=[NH+]C 712338175 698058873 /nfs/dbraw/zinc/05/88/73/698058873.db2.gz TUBPUCWSWJFVKR-SSDOTTSWSA-N 2 2 170.260 -0.515 20 30 ABEDLP C=CCNC(=O)C[NH+]1CCC([NH3+])CC1 36754203 166183146 /nfs/dbraw/zinc/18/31/46/166183146.db2.gz QZPFIYUMKREQAY-UHFFFAOYSA-N 2 2 197.282 -0.288 20 30 ABEDLP NC(=[NH2+])Nc1cc[nH+]cc1 13436465 169167380 /nfs/dbraw/zinc/16/73/80/169167380.db2.gz KYWBDNUGPOARAZ-UHFFFAOYSA-N 2 2 136.158 -0.014 20 30 ABEDLP C#CC[N@H+]1CC[C@@H]([NH3+])C1 37483687 171150813 /nfs/dbraw/zinc/15/08/13/171150813.db2.gz XYWHPTZDLSUSDJ-SSDOTTSWSA-N 2 2 124.187 -0.347 20 30 ABEDLP C#CC[N@@H+]1CC[C@@H]([NH3+])C1 37483687 171150815 /nfs/dbraw/zinc/15/08/15/171150815.db2.gz XYWHPTZDLSUSDJ-SSDOTTSWSA-N 2 2 124.187 -0.347 20 30 ABEDLP C#CC[N@H+]1CC[C@H]([NH3+])C1 37483686 171150876 /nfs/dbraw/zinc/15/08/76/171150876.db2.gz XYWHPTZDLSUSDJ-ZETCQYMHSA-N 2 2 124.187 -0.347 20 30 ABEDLP C#CC[N@@H+]1CC[C@H]([NH3+])C1 37483686 171150880 /nfs/dbraw/zinc/15/08/80/171150880.db2.gz XYWHPTZDLSUSDJ-ZETCQYMHSA-N 2 2 124.187 -0.347 20 30 ABEDLP Cc1[nH]c[nH+]c1C=NNC(N)=[NH2+] 379338918 346503703 /nfs/dbraw/zinc/50/37/03/346503703.db2.gz RUXGVVWGDQRCRZ-UHFFFAOYSA-N 2 2 166.188 -0.465 20 30 ABEDLP C=CC[N@H+](CC[NH3+])CCO 166601288 344285624 /nfs/dbraw/zinc/28/56/24/344285624.db2.gz VZFBYOZTAWKLFJ-UHFFFAOYSA-N 2 2 144.218 -0.575 20 30 ABEDLP C=CC[N@@H+](CC[NH3+])CCO 166601288 344285627 /nfs/dbraw/zinc/28/56/27/344285627.db2.gz VZFBYOZTAWKLFJ-UHFFFAOYSA-N 2 2 144.218 -0.575 20 30 ABEDLP CNC(NCc1c[nH+]cn1C)=[NH+]C 307230415 345907230 /nfs/dbraw/zinc/90/72/30/345907230.db2.gz KRDNRAPWBPYFDZ-UHFFFAOYSA-N 2 2 181.243 -0.285 20 30 ABEDLP C=CC[N@@H+]1CCN2C(=O)[C@@H]([NH3+])C[C@H]2C1 594874007 346851885 /nfs/dbraw/zinc/85/18/85/346851885.db2.gz ZGYWRQAYEYOEQG-IUCAKERBSA-N 2 2 195.266 -0.584 20 30 ABEDLP C=CC[N@H+]1CCN2C(=O)[C@@H]([NH3+])C[C@H]2C1 594874007 346851889 /nfs/dbraw/zinc/85/18/89/346851889.db2.gz ZGYWRQAYEYOEQG-IUCAKERBSA-N 2 2 195.266 -0.584 20 30 ABEDLP C=CC[N@@H+]1CCN2C(=O)[C@@H]([NH3+])C[C@@H]2C1 594873999 346852090 /nfs/dbraw/zinc/85/20/90/346852090.db2.gz ZGYWRQAYEYOEQG-BDAKNGLRSA-N 2 2 195.266 -0.584 20 30 ABEDLP C=CC[N@H+]1CCN2C(=O)[C@@H]([NH3+])C[C@@H]2C1 594873999 346852091 /nfs/dbraw/zinc/85/20/91/346852091.db2.gz ZGYWRQAYEYOEQG-BDAKNGLRSA-N 2 2 195.266 -0.584 20 30 ABEDLP C=CC[N@@H+]1CCN2C(=O)[C@H]([NH3+])C[C@@H]2C1 594874008 346852166 /nfs/dbraw/zinc/85/21/66/346852166.db2.gz ZGYWRQAYEYOEQG-RKDXNWHRSA-N 2 2 195.266 -0.584 20 30 ABEDLP C=CC[N@H+]1CCN2C(=O)[C@H]([NH3+])C[C@@H]2C1 594874008 346852169 /nfs/dbraw/zinc/85/21/69/346852169.db2.gz ZGYWRQAYEYOEQG-RKDXNWHRSA-N 2 2 195.266 -0.584 20 30 ABEDLP C=CC[N@@H+]1CCN2C(=O)[C@H]([NH3+])C[C@H]2C1 594874006 346852246 /nfs/dbraw/zinc/85/22/46/346852246.db2.gz ZGYWRQAYEYOEQG-DTWKUNHWSA-N 2 2 195.266 -0.584 20 30 ABEDLP C=CC[N@H+]1CCN2C(=O)[C@H]([NH3+])C[C@H]2C1 594874006 346852248 /nfs/dbraw/zinc/85/22/48/346852248.db2.gz ZGYWRQAYEYOEQG-DTWKUNHWSA-N 2 2 195.266 -0.584 20 30 ABEDLP C=C[C@@H](C)NC(=O)[C@@H]([NH3+])CC[NH+](C)C 653091781 409363205 /nfs/dbraw/zinc/36/32/05/409363205.db2.gz IFVXTERDCKCLRT-BDAKNGLRSA-N 2 2 199.298 -0.044 20 30 ABEDLP C=C[C@H](C)NC(=O)[C@@H]([NH3+])CC[NH+](C)C 653091783 409363359 /nfs/dbraw/zinc/36/33/59/409363359.db2.gz IFVXTERDCKCLRT-IUCAKERBSA-N 2 2 199.298 -0.044 20 30 ABEDLP C=C[C@@H](C)NC(=O)[C@H]([NH3+])CC[NH+](C)C 653091784 409363566 /nfs/dbraw/zinc/36/35/66/409363566.db2.gz IFVXTERDCKCLRT-RKDXNWHRSA-N 2 2 199.298 -0.044 20 30 ABEDLP C=C[C@H](C)NC(=O)[C@H]([NH3+])CC[NH+](C)C 653091782 409363910 /nfs/dbraw/zinc/36/39/10/409363910.db2.gz IFVXTERDCKCLRT-DTWKUNHWSA-N 2 2 199.298 -0.044 20 30 ABEDLP C=CCN(C)C(=O)[C@@H]([NH3+])CC[NH+](C)C 653138250 409366526 /nfs/dbraw/zinc/36/65/26/409366526.db2.gz PZSKKVBBAAFKCW-VIFPVBQESA-N 2 2 199.298 -0.090 20 30 ABEDLP C=CCN(C)C(=O)[C@H]([NH3+])CC[NH+](C)C 653138249 409366946 /nfs/dbraw/zinc/36/69/46/409366946.db2.gz PZSKKVBBAAFKCW-SECBINFHSA-N 2 2 199.298 -0.090 20 30 ABEDLP C=CCNC(=O)C[N@H+](C)CCC[NH3+] 133211003 409494675 /nfs/dbraw/zinc/49/46/75/409494675.db2.gz MHFOREDLQQOVFO-UHFFFAOYSA-N 2 2 185.271 -0.431 20 30 ABEDLP C=CCNC(=O)C[N@@H+](C)CCC[NH3+] 133211003 409494677 /nfs/dbraw/zinc/49/46/77/409494677.db2.gz MHFOREDLQQOVFO-UHFFFAOYSA-N 2 2 185.271 -0.431 20 30 ABEDLP C=CCC[N@@H+](CC[NH3+])C[C@H](O)CO 662287965 409710341 /nfs/dbraw/zinc/71/03/41/409710341.db2.gz DLQDLIAZGKNNKK-VIFPVBQESA-N 2 2 188.271 -0.824 20 30 ABEDLP C=CCC[N@H+](CC[NH3+])C[C@H](O)CO 662287965 409710350 /nfs/dbraw/zinc/71/03/50/409710350.db2.gz DLQDLIAZGKNNKK-VIFPVBQESA-N 2 2 188.271 -0.824 20 30 ABEDLP C=CCC[N@@H+](CC[NH3+])C[C@@H](O)CO 662287958 409711880 /nfs/dbraw/zinc/71/18/80/409711880.db2.gz DLQDLIAZGKNNKK-SECBINFHSA-N 2 2 188.271 -0.824 20 30 ABEDLP C=CCC[N@H+](CC[NH3+])C[C@@H](O)CO 662287958 409711884 /nfs/dbraw/zinc/71/18/84/409711884.db2.gz DLQDLIAZGKNNKK-SECBINFHSA-N 2 2 188.271 -0.824 20 30 ABEDLP C=CCCNC(=O)[C@@H]([NH3+])CC[NH+](C)C 662627604 409749080 /nfs/dbraw/zinc/74/90/80/409749080.db2.gz HZQRSINHJBRDJG-VIFPVBQESA-N 2 2 199.298 -0.042 20 30 ABEDLP C=CCCNC(=O)[C@H]([NH3+])CC[NH+](C)C 662627603 409750126 /nfs/dbraw/zinc/75/01/26/409750126.db2.gz HZQRSINHJBRDJG-SECBINFHSA-N 2 2 199.298 -0.042 20 30 ABEDLP C=CCNC(=O)C[NH2+]CC1([NH3+])CCC1 380317248 409878690 /nfs/dbraw/zinc/87/86/90/409878690.db2.gz JJBYMOBNDFTHDV-UHFFFAOYSA-N 2 2 197.282 -0.240 20 30 ABEDLP C=CCNC(=O)C[N@@H+](C)C1CC([NH3+])C1 384727278 409914244 /nfs/dbraw/zinc/91/42/44/409914244.db2.gz AKCKYZPCEWTZKU-UHFFFAOYSA-N 2 2 197.282 -0.290 20 30 ABEDLP C=CCNC(=O)C[N@H+](C)C1CC([NH3+])C1 384727278 409914249 /nfs/dbraw/zinc/91/42/49/409914249.db2.gz AKCKYZPCEWTZKU-UHFFFAOYSA-N 2 2 197.282 -0.290 20 30 ABEDLP C=CCC[N@H+](CC[NH3+])CCO 308152095 629840283 /nfs/dbraw/zinc/84/02/83/629840283.db2.gz NDDPNRFCDUFBEF-UHFFFAOYSA-N 2 2 158.245 -0.185 20 30 ABEDLP C=CCC[N@@H+](CC[NH3+])CCO 308152095 629840285 /nfs/dbraw/zinc/84/02/85/629840285.db2.gz NDDPNRFCDUFBEF-UHFFFAOYSA-N 2 2 158.245 -0.185 20 30 ABEDLP CNC(NCC[NH+]1CCC1)=[NH+]C 306259973 630092850 /nfs/dbraw/zinc/09/28/50/630092850.db2.gz UKSFNEAZGOMNOB-UHFFFAOYSA-N 2 2 170.260 -0.513 20 30 ABEDLP C[C@H]1C[NH+]=C(NCC[NH+]2CCC2)N1 697387388 757424196 /nfs/dbraw/zinc/42/41/96/757424196.db2.gz ODPXKOQTEVCVEX-QMMMGPOBSA-N 2 2 182.271 -0.371 20 30 ABEDLP C[C@@H]1C[NH+]=C(NCC[NH+]2CCC2)N1 697387387 757427080 /nfs/dbraw/zinc/42/70/80/757427080.db2.gz ODPXKOQTEVCVEX-MRVPVSSYSA-N 2 2 182.271 -0.371 20 30 ABEDLP NC(=[NH2+])NCC[N@H+]1C[C@@H]2CC[C@H](C1)O2 196767670 572376903 /nfs/dbraw/zinc/37/69/03/572376903.db2.gz AIQCHLMPDZNSIC-OCAPTIKFSA-N 2 2 198.270 -0.877 20 30 ABEDLP N#CCCN1CC[NH+](CCC[NH3+])CC1 1329375376 1170269539 /nfs/dbraw/zinc/26/95/39/1170269539.db2.gz KNALKPUUOGVTQS-UHFFFAOYSA-N 2 2 196.298 -0.134 20 30 ABEDLP C#C[C@@H](CO)[NH2+]C[C@H]([NH3+])CC(F)F 1574485794 1170682158 /nfs/dbraw/zinc/68/21/58/1170682158.db2.gz GTDFDWWEWYECKI-RQJHMYQMSA-N 2 2 192.209 -0.447 20 30 ABEDLP C#C[C@H](CO)[NH2+]C[C@H]([NH3+])CC(F)F 1574485793 1170683259 /nfs/dbraw/zinc/68/32/59/1170683259.db2.gz GTDFDWWEWYECKI-RNFRBKRXSA-N 2 2 192.209 -0.447 20 30 ABEDLP C#C[C@@H](CO)[NH2+]C[C@@H]([NH3+])CC(F)F 1574485791 1170683670 /nfs/dbraw/zinc/68/36/70/1170683670.db2.gz GTDFDWWEWYECKI-BQBZGAKWSA-N 2 2 192.209 -0.447 20 30 ABEDLP C#C[C@H](CO)[NH2+]C[C@@H]([NH3+])CC(F)F 1574485792 1170683691 /nfs/dbraw/zinc/68/36/91/1170683691.db2.gz GTDFDWWEWYECKI-NKWVEPMBSA-N 2 2 192.209 -0.447 20 30 ABEDLP C[N@H+](CC[NH3+])C[C@@H](O)CC1(C#N)CC1 1578471040 1170726877 /nfs/dbraw/zinc/72/68/77/1170726877.db2.gz OJAQGTCZFAVWMA-VIFPVBQESA-N 2 2 197.282 -0.068 20 30 ABEDLP C[N@@H+](CC[NH3+])C[C@@H](O)CC1(C#N)CC1 1578471040 1170726881 /nfs/dbraw/zinc/72/68/81/1170726881.db2.gz OJAQGTCZFAVWMA-VIFPVBQESA-N 2 2 197.282 -0.068 20 30 ABEDLP C[N@H+](CC[NH3+])C[C@H](O)CC1(C#N)CC1 1578471039 1170726925 /nfs/dbraw/zinc/72/69/25/1170726925.db2.gz OJAQGTCZFAVWMA-SECBINFHSA-N 2 2 197.282 -0.068 20 30 ABEDLP C[N@@H+](CC[NH3+])C[C@H](O)CC1(C#N)CC1 1578471039 1170726931 /nfs/dbraw/zinc/72/69/31/1170726931.db2.gz OJAQGTCZFAVWMA-SECBINFHSA-N 2 2 197.282 -0.068 20 30 ABEDLP NC(=[NH2+])NCC[N@@H+]1C[C@@H]2CC[C@H](C1)O2 196767670 572376898 /nfs/dbraw/zinc/37/68/98/572376898.db2.gz AIQCHLMPDZNSIC-OCAPTIKFSA-N 2 2 198.270 -0.877 20 30 ABEDLP N/C(CCCC[NH3+])=[NH+]\O 70603413 572707834 /nfs/dbraw/zinc/70/78/34/572707834.db2.gz KKCKWMJXAJVXAQ-UHFFFAOYSA-N 2 2 131.179 -0.138 20 30 ABEDLP C[NH+]1CCC([NH3+])(/C(N)=N/O)CC1 83119228 573413162 /nfs/dbraw/zinc/41/31/62/573413162.db2.gz NBLLKGVYLNRXRX-UHFFFAOYSA-N 2 2 172.232 -0.844 20 30 ABEDLP C#CC[N@@H+](C)C[C@H]([NH3+])CCOC 130281248 573505709 /nfs/dbraw/zinc/50/57/09/573505709.db2.gz WDXGIKARFWDELY-SECBINFHSA-N 2 2 170.256 -0.085 20 30 ABEDLP C#CC[N@H+](C)C[C@H]([NH3+])CCOC 130281248 573505711 /nfs/dbraw/zinc/50/57/11/573505711.db2.gz WDXGIKARFWDELY-SECBINFHSA-N 2 2 170.256 -0.085 20 30 ABEDLP