smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN([NH+]=C(N)NC(N)=[NH2+])CC1 39929475 571941207 /nfs/dbraw/zinc/94/12/07/571941207.db2.gz VXWLJYWFOWQXJG-UHFFFAOYSA-N 3 1 199.262 -2.053 10 30 AAEEMP [NH3+]C[C@H](O)[C@H](O)[C@@H](O)[C@H]([NH3+])C=O 379329804 571948004 /nfs/dbraw/zinc/94/80/04/571948004.db2.gz GXAVXHQQZLYQMO-VANKVMQKSA-N 2 1 178.188 -3.446 10 30 AAEEMP [NH3+]C[C@H](O)[C@H](O)[C@@H](O)[C@@H]([NH3+])C=O 238806124 572030089 /nfs/dbraw/zinc/03/00/89/572030089.db2.gz GXAVXHQQZLYQMO-BXKVDMCESA-N 2 1 178.188 -3.446 10 30 AAEEMP [NH3+][C@@H]1[C@H](CO)C[NH2+][C@H]1CS 34115422 572054884 /nfs/dbraw/zinc/05/48/84/572054884.db2.gz SQVAHQOPSZZTKS-HCWXCVPCSA-N 2 1 162.258 -1.176 10 30 AAEEMP NN/[NH+]=C/N1CC[NH2+]CC1 141530298 572782641 /nfs/dbraw/zinc/78/26/41/572782641.db2.gz PHRVZOCAVVAVQS-VMPITWQZSA-N 2 1 143.194 -1.702 10 30 AAEEMP [NH3+]C[C@H](O)[C@@H](O)[C@H](O)[C@@H]([NH3+])C=O 118368147 572834655 /nfs/dbraw/zinc/83/46/55/572834655.db2.gz GXAVXHQQZLYQMO-UNTFVMJOSA-N 2 1 178.188 -3.446 10 30 AAEEMP C[N@H+]1CCn2c(cnc2C(N)=NN)C1 75851577 572900960 /nfs/dbraw/zinc/90/09/60/572900960.db2.gz DELWPQFGJSQWQR-UHFFFAOYSA-N 2 1 194.242 -1.093 10 30 AAEEMP C=C(C[NH3+])C[N@@H+]1CC[C@](O)(C(N)=O)C1 308482920 573021963 /nfs/dbraw/zinc/02/19/63/573021963.db2.gz NGPPFHSVJYTABN-SECBINFHSA-N 2 1 199.254 -1.577 10 30 AAEEMP [NH3+]CC#CCNCCC[NH3+] 104658393 573132925 /nfs/dbraw/zinc/13/29/25/573132925.db2.gz OBZBSTCLJGQPFD-UHFFFAOYSA-N 2 1 141.218 -1.113 10 30 AAEEMP C[N@@H+]1CCC[C@@H](NC(N)=[NH+]N)C1 82955597 573322046 /nfs/dbraw/zinc/32/20/46/573322046.db2.gz LRBZZLRQMOWRGF-ZCFIWIBFSA-N 2 1 171.248 -1.141 10 30 AAEEMP C[N@H+]1CCC[C@@H](NC(N)=[NH+]N)C1 82955597 573322051 /nfs/dbraw/zinc/32/20/51/573322051.db2.gz LRBZZLRQMOWRGF-ZCFIWIBFSA-N 2 1 171.248 -1.141 10 30 AAEEMP C=C(C[NH3+])C[NH+]1C[C@H](O)[C@@H](O)C1 236238803 573455807 /nfs/dbraw/zinc/45/58/07/573455807.db2.gz MWLBPJKUAWGFHQ-YUMQZZPRSA-N 2 1 172.228 -1.461 10 30 AAEEMP N[NH+]=C(N)N1CC[N@H+]2CCC[C@@H]2C1 86932839 573700511 /nfs/dbraw/zinc/70/05/11/573700511.db2.gz JAGOXBIJSYJUEN-SSDOTTSWSA-N 2 1 183.259 -1.045 10 30 AAEEMP C[N+](C)(C)[C@@H](C[NH3+])C(N)=O 238485444 573707870 /nfs/dbraw/zinc/70/78/70/573707870.db2.gz XWJPFXQOLYOKJU-YFKPBYRVSA-O 2 1 146.214 -1.495 10 30 AAEEMP C[N+](C)(C)[C@H](C[NH3+])C(N)=O 238485803 573726328 /nfs/dbraw/zinc/72/63/28/573726328.db2.gz XWJPFXQOLYOKJU-RXMQYKEDSA-O 2 1 146.214 -1.495 10 30 AAEEMP C[N@H+]1CC[C@@H](CNC(N)=[NH+]N)C1 84864416 573921485 /nfs/dbraw/zinc/92/14/85/573921485.db2.gz MNAUVQRZENAALR-LURJTMIESA-N 2 1 171.248 -1.284 10 30 AAEEMP C#CC[N@@H+](C)C[C@H](O)C[NH3+] 34516107 166017782 /nfs/dbraw/zinc/01/77/82/166017782.db2.gz RGBSKYRGQLIFGM-SSDOTTSWSA-N 2 1 142.202 -1.129 10 30 AAEEMP C#CC[N@H+](C)C[C@H](O)C[NH3+] 34516107 166017785 /nfs/dbraw/zinc/01/77/85/166017785.db2.gz RGBSKYRGQLIFGM-SSDOTTSWSA-N 2 1 142.202 -1.129 10 30 AAEEMP C#CC[N@@H+](C)C[C@@H](O)C[NH3+] 34516108 166018509 /nfs/dbraw/zinc/01/85/09/166018509.db2.gz RGBSKYRGQLIFGM-ZETCQYMHSA-N 2 1 142.202 -1.129 10 30 AAEEMP C#CC[N@H+](C)C[C@@H](O)C[NH3+] 34516108 166018510 /nfs/dbraw/zinc/01/85/10/166018510.db2.gz RGBSKYRGQLIFGM-ZETCQYMHSA-N 2 1 142.202 -1.129 10 30 AAEEMP N[C@@H]1C[NH2+][C@H](C=O)C1 72266176 169256396 /nfs/dbraw/zinc/25/63/96/169256396.db2.gz MGZJPEYBWNQUHM-WHFBIAKZSA-N 2 1 114.148 -1.126 10 30 AAEEMP N[C@@H]1C[NH2+][C@@H](C=O)C1 72266178 169257125 /nfs/dbraw/zinc/25/71/25/169257125.db2.gz MGZJPEYBWNQUHM-CRCLSJGQSA-N 2 1 114.148 -1.126 10 30 AAEEMP NC(=[NH2+])NC(=[NH2+])NCC[NH3+] 33937579 343107746 /nfs/dbraw/zinc/10/77/46/343107746.db2.gz CTXFBCDCSUDHIJ-UHFFFAOYSA-N 3 1 144.182 -2.257 10 30 AAEEMP C[NH+](C)CCNC(N)=[NH+]N 34072235 343109917 /nfs/dbraw/zinc/10/99/17/343109917.db2.gz JFKFFJYIXBGCGL-UHFFFAOYSA-N 2 1 145.210 -1.674 10 30 AAEEMP C[N@H+]1CC[C@@H](N/C(N)=[NH+]/O)C1 52834426 343310498 /nfs/dbraw/zinc/31/04/98/343310498.db2.gz QWKMVCDEYRJDCP-RXMQYKEDSA-N 2 1 158.205 -1.016 10 30 AAEEMP C[N@H+]1CC[C@H](N/C(N)=[NH+]/O)C1 52834425 343310622 /nfs/dbraw/zinc/31/06/22/343310622.db2.gz QWKMVCDEYRJDCP-YFKPBYRVSA-N 2 1 158.205 -1.016 10 30 AAEEMP C[NH+]1CCN(NC(N)=[NH+]N)CC1 148136952 344048708 /nfs/dbraw/zinc/04/87/08/344048708.db2.gz CXIRTPSTUGNNMD-UHFFFAOYSA-N 2 1 172.236 -2.073 10 30 AAEEMP CN1CC[N@@H+](C)C[C@H]1CC(N)=[NH+]N 149773708 344070651 /nfs/dbraw/zinc/07/06/51/344070651.db2.gz PCVNWBOYCUYGKK-SSDOTTSWSA-N 2 1 185.275 -1.147 10 30 AAEEMP C[C@H](C[NH+](C)C)NC(N)=[NH+]N 158802720 344133372 /nfs/dbraw/zinc/13/33/72/344133372.db2.gz HFIDXFGFWDATPN-RXMQYKEDSA-N 2 1 159.237 -1.286 10 30 AAEEMP C[C@@H](C[NH+](C)C)NC(N)=[NH+]N 158802552 344133476 /nfs/dbraw/zinc/13/34/76/344133476.db2.gz HFIDXFGFWDATPN-YFKPBYRVSA-N 2 1 159.237 -1.286 10 30 AAEEMP CNC(NC[C@H]1CC[N@@H+](C)C1)=[NH+]N 164654600 344248949 /nfs/dbraw/zinc/24/89/49/344248949.db2.gz XXZMCBNYGHMHCC-SSDOTTSWSA-N 2 1 185.275 -1.023 10 30 AAEEMP CNC(NC[C@@H]1CC[N@@H+](C)C1)=[NH+]N 164654485 344248962 /nfs/dbraw/zinc/24/89/62/344248962.db2.gz XXZMCBNYGHMHCC-ZETCQYMHSA-N 2 1 185.275 -1.023 10 30 AAEEMP CNC(NN1CC[NH+](C)CC1)=[NH+]N 164761538 344251864 /nfs/dbraw/zinc/25/18/64/344251864.db2.gz IRDCPAXVVDKLTI-UHFFFAOYSA-N 2 1 186.263 -1.813 10 30 AAEEMP NC(=[NH2+])NC(=[NH2+])NCc1nc[nH]n1 215552575 344389998 /nfs/dbraw/zinc/38/99/98/344389998.db2.gz ZKOUJYFQGAAUJE-UHFFFAOYSA-N 2 1 182.191 -2.107 10 30 AAEEMP Cn1ccc(NC(=[NH2+])NC(N)=[NH2+])n1 215769528 344392171 /nfs/dbraw/zinc/39/21/71/344392171.db2.gz ZOZSJMCMHBKKSG-UHFFFAOYSA-N 2 1 181.203 -1.360 10 30 AAEEMP C[N@@H+]1CCC[C@H](NC(=[NH2+])NC(N)=[NH2+])C1 215785389 344392497 /nfs/dbraw/zinc/39/24/97/344392497.db2.gz PJTKASJEIYKABL-LURJTMIESA-N 3 1 198.274 -1.331 10 30 AAEEMP C[N@H+]1CCC[C@H](NC(=[NH2+])NC(N)=[NH2+])C1 215785389 344392500 /nfs/dbraw/zinc/39/25/00/344392500.db2.gz PJTKASJEIYKABL-LURJTMIESA-N 3 1 198.274 -1.331 10 30 AAEEMP C[N@@H+]1CCC[C@@H](NC(=[NH2+])NC(N)=[NH2+])C1 215785434 344392930 /nfs/dbraw/zinc/39/29/30/344392930.db2.gz PJTKASJEIYKABL-ZCFIWIBFSA-N 3 1 198.274 -1.331 10 30 AAEEMP C[N@H+]1CCC[C@@H](NC(=[NH2+])NC(N)=[NH2+])C1 215785434 344392933 /nfs/dbraw/zinc/39/29/33/344392933.db2.gz PJTKASJEIYKABL-ZCFIWIBFSA-N 3 1 198.274 -1.331 10 30 AAEEMP NC(=[NH2+])NC(=[NH2+])NCCN1CCCC1 215900178 344393502 /nfs/dbraw/zinc/39/35/02/344393502.db2.gz OSPLDWRDPRJQQX-UHFFFAOYSA-N 2 1 198.274 -1.330 10 30 AAEEMP C[N@@H+]1CC[C@H](NC(=[NH2+])NC(N)=[NH2+])C1 215857195 344393680 /nfs/dbraw/zinc/39/36/80/344393680.db2.gz AZHUPNCWJQGUJT-YFKPBYRVSA-N 3 1 184.247 -1.721 10 30 AAEEMP C[N@H+]1CC[C@H](NC(=[NH2+])NC(N)=[NH2+])C1 215857195 344393683 /nfs/dbraw/zinc/39/36/83/344393683.db2.gz AZHUPNCWJQGUJT-YFKPBYRVSA-N 3 1 184.247 -1.721 10 30 AAEEMP C[N@@H+]1CC[C@@H](NC(=[NH2+])NC(N)=[NH2+])C1 215857245 344393789 /nfs/dbraw/zinc/39/37/89/344393789.db2.gz AZHUPNCWJQGUJT-RXMQYKEDSA-N 3 1 184.247 -1.721 10 30 AAEEMP C[N@H+]1CC[C@@H](NC(=[NH2+])NC(N)=[NH2+])C1 215857245 344393792 /nfs/dbraw/zinc/39/37/92/344393792.db2.gz AZHUPNCWJQGUJT-RXMQYKEDSA-N 3 1 184.247 -1.721 10 30 AAEEMP C[N@H+]1CCC[C@H]1CNC(N)=[NH+]N 226060247 344491409 /nfs/dbraw/zinc/49/14/09/344491409.db2.gz AHFONKNEQPAGGT-LURJTMIESA-N 2 1 171.248 -1.141 10 30 AAEEMP CN1CC[N@@H+](C)C[C@@H]1C(N)=[NH+]N 226078352 344491812 /nfs/dbraw/zinc/49/18/12/344491812.db2.gz FBTKUYCXRJZOHN-ZCFIWIBFSA-N 2 1 171.248 -1.537 10 30 AAEEMP CN1CCC[N@@H+](C)C[C@@H]1C(N)=[NH+]N 227689868 344545056 /nfs/dbraw/zinc/54/50/56/344545056.db2.gz JSZCITJIFXTAMA-SSDOTTSWSA-N 2 1 185.275 -1.147 10 30 AAEEMP CN1CC[N@@H+](C)C[C@@H]1CC(N)=[NH+]N 228107705 344557784 /nfs/dbraw/zinc/55/77/84/344557784.db2.gz PCVNWBOYCUYGKK-ZETCQYMHSA-N 2 1 185.275 -1.147 10 30 AAEEMP CNC(NCC[NH3+])=[NH+]C 238314274 344800249 /nfs/dbraw/zinc/80/02/49/344800249.db2.gz RWHWTVCOLNSXFA-UHFFFAOYSA-N 2 1 130.195 -1.260 10 30 AAEEMP N[NH+]=C(N)[C@@H]1C[N@@H+]2CCCN1CC2 306657349 345523114 /nfs/dbraw/zinc/52/31/14/345523114.db2.gz MTMOTLQWVFKTPR-ZETCQYMHSA-N 2 1 183.259 -1.393 10 30 AAEEMP N[NH+]=C(N)[C@H]1C[N@@H+]2CCCN1CC2 306657347 345523390 /nfs/dbraw/zinc/52/33/90/345523390.db2.gz MTMOTLQWVFKTPR-SSDOTTSWSA-N 2 1 183.259 -1.393 10 30 AAEEMP CNC(NC)=[NH+]N1CC[NH+](C)CC1 306815339 345632287 /nfs/dbraw/zinc/63/22/87/345632287.db2.gz BWNXIERAXGISLO-UHFFFAOYSA-N 2 1 185.275 -1.056 10 30 AAEEMP CC[N@H+]1CC[C@H](NC(N)=[NH+]N)C1 306889714 345686140 /nfs/dbraw/zinc/68/61/40/345686140.db2.gz XSTUOHVERKWIQM-LURJTMIESA-N 2 1 171.248 -1.141 10 30 AAEEMP CC[N@H+]1CC[C@@H](NC(N)=[NH+]N)C1 306889715 345686262 /nfs/dbraw/zinc/68/62/62/345686262.db2.gz XSTUOHVERKWIQM-ZCFIWIBFSA-N 2 1 171.248 -1.141 10 30 AAEEMP CN(C(N)=[NH+]N)[C@@H]1CC[N@@H+](C)C1 306890303 345687115 /nfs/dbraw/zinc/68/71/15/345687115.db2.gz YPHQNKPBKHQUNR-ZCFIWIBFSA-N 2 1 171.248 -1.189 10 30 AAEEMP CN(C(N)=[NH+]N)[C@H]1CC[N@@H+](C)C1 306890302 345687244 /nfs/dbraw/zinc/68/72/44/345687244.db2.gz YPHQNKPBKHQUNR-LURJTMIESA-N 2 1 171.248 -1.189 10 30 AAEEMP [NH3+]CCNC1=[NH+]CC(O)CN1 575498796 352397558 /nfs/dbraw/zinc/39/75/58/352397558.db2.gz CJCPSGRRTQOWEQ-UHFFFAOYSA-N 2 1 158.205 -2.145 10 30 AAEEMP CCCN1CC[NH2+]C[C@@H]1NC(N)=[NH2+] 198591494 371698209 /nfs/dbraw/zinc/69/82/09/371698209.db2.gz WNQXVESFGLJBII-SSDOTTSWSA-N 2 1 185.275 -1.099 10 30 AAEEMP CCCN1CC[NH2+]C[C@H]1NC(N)=[NH2+] 198591514 371698425 /nfs/dbraw/zinc/69/84/25/371698425.db2.gz WNQXVESFGLJBII-ZETCQYMHSA-N 2 1 185.275 -1.099 10 30 AAEEMP NC(=[NH2+])NC(=[NH2+])NCc1cnc[nH]1 215979080 375416960 /nfs/dbraw/zinc/41/69/60/375416960.db2.gz MUZXRVZQPDIBLA-UHFFFAOYSA-N 2 1 181.203 -1.502 10 30 AAEEMP CNC(N[C@H]1CC[N@H+](C)C1)=[NH+]N 164682995 409504314 /nfs/dbraw/zinc/50/43/14/409504314.db2.gz INSZKPCKDVJKLW-LURJTMIESA-N 2 1 171.248 -1.271 10 30 AAEEMP CNC(N[C@H]1CC[N@@H+](C)C1)=[NH+]N 164682995 409504319 /nfs/dbraw/zinc/50/43/19/409504319.db2.gz INSZKPCKDVJKLW-LURJTMIESA-N 2 1 171.248 -1.271 10 30 AAEEMP CNC(N[C@@H]1CC[N@H+](C)C1)=[NH+]N 164682862 409504357 /nfs/dbraw/zinc/50/43/57/409504357.db2.gz INSZKPCKDVJKLW-ZCFIWIBFSA-N 2 1 171.248 -1.271 10 30 AAEEMP CNC(N[C@@H]1CC[N@@H+](C)C1)=[NH+]N 164682862 409504360 /nfs/dbraw/zinc/50/43/60/409504360.db2.gz INSZKPCKDVJKLW-ZCFIWIBFSA-N 2 1 171.248 -1.271 10 30 AAEEMP C[C@@H](CNC(N)=[NH+]N)[NH+](C)C 82955578 573325360 /nfs/dbraw/zinc/32/53/60/573325360.db2.gz YHMCZUIPAPLLCL-YFKPBYRVSA-N 2 1 159.237 -1.286 10 30 AAEEMP C[N@@H+]1CC[C@@H](NC(N)=[NH+]N)C1 82955701 573326777 /nfs/dbraw/zinc/32/67/77/573326777.db2.gz OSVWRZFNIACRKI-RXMQYKEDSA-N 2 1 157.221 -1.532 10 30 AAEEMP C[N@H+]1CC[C@@H](NC(N)=[NH+]N)C1 82955701 573326783 /nfs/dbraw/zinc/32/67/83/573326783.db2.gz OSVWRZFNIACRKI-RXMQYKEDSA-N 2 1 157.221 -1.532 10 30 AAEEMP CC[N@H+](C)CCNC(N)=[NH+]N 82955807 573329075 /nfs/dbraw/zinc/32/90/75/573329075.db2.gz MIPAVOMZMFBMHY-UHFFFAOYSA-N 2 1 159.237 -1.284 10 30 AAEEMP CC[N@@H+](C)CCNC(N)=[NH+]N 82955807 573329079 /nfs/dbraw/zinc/32/90/79/573329079.db2.gz MIPAVOMZMFBMHY-UHFFFAOYSA-N 2 1 159.237 -1.284 10 30 AAEEMP C[N@@H+]1CC[C@H](NC(N)=[NH+]N)C1 82955700 573329287 /nfs/dbraw/zinc/32/92/87/573329287.db2.gz OSVWRZFNIACRKI-YFKPBYRVSA-N 2 1 157.221 -1.532 10 30 AAEEMP C[N@H+]1CC[C@H](NC(N)=[NH+]N)C1 82955700 573329291 /nfs/dbraw/zinc/32/92/91/573329291.db2.gz OSVWRZFNIACRKI-YFKPBYRVSA-N 2 1 157.221 -1.532 10 30 AAEEMP C=C(C[NH3+])C[NH+]1C[C@@H](O)[C@H](O)C1 236238722 573457447 /nfs/dbraw/zinc/45/74/47/573457447.db2.gz MWLBPJKUAWGFHQ-HTQZYQBOSA-N 2 1 172.228 -1.461 10 30 AAEEMP CC[N@@H+]1CCO[C@@H](C(N)=[NH+]N)C1 86654314 573537866 /nfs/dbraw/zinc/53/78/66/573537866.db2.gz NNZGXABEIDGOCT-ZCFIWIBFSA-N 2 1 172.232 -1.062 10 30 AAEEMP N[NH+]=C(N)N1CC[N@H+]2CCC[C@H]2C1 86932841 573697283 /nfs/dbraw/zinc/69/72/83/573697283.db2.gz JAGOXBIJSYJUEN-ZETCQYMHSA-N 2 1 183.259 -1.045 10 30 AAEEMP C=C(C[NH3+])C[N@@H+]1CC[C@@](O)(C(N)=O)C1 308482921 573023320 /nfs/dbraw/zinc/02/33/20/573023320.db2.gz NGPPFHSVJYTABN-VIFPVBQESA-N 2 1 199.254 -1.577 10 30 AAEEMP C[N@H+]1CCCN(C(N)=[NH+]N)CC1 82955160 573323829 /nfs/dbraw/zinc/32/38/29/573323829.db2.gz DMBOKJSFUCFITK-UHFFFAOYSA-N 2 1 171.248 -1.188 10 30 AAEEMP C=C(C[NH3+])C[N@@H+]1C[C@H](O)[C@H](O)C1 236238878 573458358 /nfs/dbraw/zinc/45/83/58/573458358.db2.gz MWLBPJKUAWGFHQ-OCAPTIKFSA-N 2 1 172.228 -1.461 10 30 AAEEMP C=C(C[NH3+])C[N@H+]1C[C@H](O)[C@H](O)C1 236238878 573458365 /nfs/dbraw/zinc/45/83/65/573458365.db2.gz MWLBPJKUAWGFHQ-OCAPTIKFSA-N 2 1 172.228 -1.461 10 30 AAEEMP CC[N@@H+]1CCO[C@H](C(N)=[NH+]N)C1 86654313 573542459 /nfs/dbraw/zinc/54/24/59/573542459.db2.gz NNZGXABEIDGOCT-LURJTMIESA-N 2 1 172.232 -1.062 10 30 AAEEMP C[N@H+]1CC[C@H](CNC(N)=[NH+]N)C1 84864414 573924118 /nfs/dbraw/zinc/92/41/18/573924118.db2.gz MNAUVQRZENAALR-ZCFIWIBFSA-N 2 1 171.248 -1.284 10 30 AAEEMP