smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1Cc2c(N)nc(N)[nH+]c2NC1=O 5503583 343003913 /nfs/dbraw/zinc/00/39/13/343003913.db2.gz OEODBVKSUHGCCX-VKHMYHEASA-N 1 2 193.210 -0.228 40 0 ABABLO Cc1[nH+]c[nH]c1[C@H]([NH3+])C(=O)[O-] 5800377 343008616 /nfs/dbraw/zinc/00/86/16/343008616.db2.gz LIOPTBCOZGZWHL-BYPYZUCNSA-N 1 2 155.157 -0.197 40 0 ABABLO C[C@H]1C=C(O)NC(=[NH2+])N1 17312453 343046443 /nfs/dbraw/zinc/04/64/43/343046443.db2.gz CYYAGBJALIGBOD-VKHMYHEASA-N 1 2 127.147 -0.791 40 0 ABABLO C[NH+](C)[C@H]1C=CS(=O)(=O)C1 19228420 343051938 /nfs/dbraw/zinc/05/19/38/343051938.db2.gz DTGLDQIBKFKDDI-LURJTMIESA-N 1 2 161.226 -0.141 40 0 ABABLO C[NH+](C)[C@@H]1C=CS(=O)(=O)C1 19228421 343051986 /nfs/dbraw/zinc/05/19/86/343051986.db2.gz DTGLDQIBKFKDDI-ZCFIWIBFSA-N 1 2 161.226 -0.141 40 0 ABABLO C[C@H](O)N1CC[NH+]([C@H](C)O)CC1 22595148 343081958 /nfs/dbraw/zinc/08/19/58/343081958.db2.gz XSXVRLKMAKDBSZ-YUMQZZPRSA-N 1 2 174.244 -0.719 40 0 ABABLO C[C@H](O)[NH+]1CCN([C@@H](C)O)CC1 23477160 343083939 /nfs/dbraw/zinc/08/39/39/343083939.db2.gz XSXVRLKMAKDBSZ-OCAPTIKFSA-N 1 2 174.244 -0.719 40 0 ABABLO C[C@H](O)N1CC[NH+]([C@@H](C)O)CC1 23477160 343083940 /nfs/dbraw/zinc/08/39/40/343083940.db2.gz XSXVRLKMAKDBSZ-OCAPTIKFSA-N 1 2 174.244 -0.719 40 0 ABABLO CNC(=O)c1n[nH]c2c1C[NH2+]C2 96516090 343697706 /nfs/dbraw/zinc/69/77/06/343697706.db2.gz HMUBJOQOLHLZCG-UHFFFAOYSA-N 1 2 166.184 -0.628 40 0 ABABLO C1OCC2COCC1[NH2+]2 88611615 166108472 /nfs/dbraw/zinc/10/84/72/166108472.db2.gz NHUACECKDDIIEA-UHFFFAOYSA-N 1 2 129.159 -0.626 40 0 ABABLO C=CC(=O)NC(=[NH2+])NC#N 1588525 166153729 /nfs/dbraw/zinc/15/37/29/166153729.db2.gz CADVGKZQAHRVJF-UHFFFAOYSA-N 1 2 138.130 -0.706 40 0 ABABLO CC(=O)CC(=O)N1CC[NH+](C)CC1 14291080 166239381 /nfs/dbraw/zinc/23/93/81/166239381.db2.gz QNWDWCWGUTWDNK-UHFFFAOYSA-N 1 2 184.239 -0.261 40 0 ABABLO CC(=O)N1Cc2[nH+]c(N)nc(N)c2C1 13284827 166265702 /nfs/dbraw/zinc/26/57/02/166265702.db2.gz FWJBYNGCDWTVOA-UHFFFAOYSA-N 1 2 193.210 -0.497 40 0 ABABLO CC(=O)NCc1nnc2n1CC[NH2+]C2 306125413 166277522 /nfs/dbraw/zinc/27/75/22/166277522.db2.gz CPPOMNIMRLJMJB-UHFFFAOYSA-N 1 2 195.226 -0.983 40 0 ABABLO CC(C)(C(N)=O)[NH+]1CCOCC1 19872672 166342832 /nfs/dbraw/zinc/34/28/32/166342832.db2.gz SRJYUQJCSLJMMR-UHFFFAOYSA-N 1 2 172.228 -0.418 40 0 ABABLO CC(C)(C)OC(=O)[C@H]([NH3+])CC(N)=O 56961609 166370458 /nfs/dbraw/zinc/37/04/58/166370458.db2.gz VLLGKVRQXXHELH-RXMQYKEDSA-N 1 2 188.227 -0.469 40 0 ABABLO CCCc1nc(N)nc(N)[nH+]1 1557208 167110606 /nfs/dbraw/zinc/11/06/06/167110606.db2.gz NGYGUYRBWLUDRP-UHFFFAOYSA-N 1 2 153.189 -0.012 40 0 ABABLO CC[N@@H+]1CCOC[C@@H]1C(N)=O 117164752 167216707 /nfs/dbraw/zinc/21/67/07/167216707.db2.gz CPTKMUPGXWPZIR-ZCFIWIBFSA-N 1 2 158.201 -0.808 40 0 ABABLO CC[N@H+]1CCOC[C@@H]1C(N)=O 117164752 167216708 /nfs/dbraw/zinc/21/67/08/167216708.db2.gz CPTKMUPGXWPZIR-ZCFIWIBFSA-N 1 2 158.201 -0.808 40 0 ABABLO CC[N@@H+]1CCOC[C@H]1C(N)=O 117164755 167217582 /nfs/dbraw/zinc/21/75/82/167217582.db2.gz CPTKMUPGXWPZIR-LURJTMIESA-N 1 2 158.201 -0.808 40 0 ABABLO CC[N@H+]1CCOC[C@H]1C(N)=O 117164755 167217583 /nfs/dbraw/zinc/21/75/83/167217583.db2.gz CPTKMUPGXWPZIR-LURJTMIESA-N 1 2 158.201 -0.808 40 0 ABABLO CC[N@@H+]1CCOC[C@H]1C(=O)NC 217465734 167218025 /nfs/dbraw/zinc/21/80/25/167218025.db2.gz WEMOOPGVWSOZSS-ZETCQYMHSA-N 1 2 172.228 -0.547 40 0 ABABLO CC[N@H+]1CCOC[C@H]1C(=O)NC 217465734 167218030 /nfs/dbraw/zinc/21/80/30/167218030.db2.gz WEMOOPGVWSOZSS-ZETCQYMHSA-N 1 2 172.228 -0.547 40 0 ABABLO CC[N@@H+]1CCOC[C@@H]1C(=O)NC 217465661 167218377 /nfs/dbraw/zinc/21/83/77/167218377.db2.gz WEMOOPGVWSOZSS-SSDOTTSWSA-N 1 2 172.228 -0.547 40 0 ABABLO CC[N@H+]1CCOC[C@@H]1C(=O)NC 217465661 167218380 /nfs/dbraw/zinc/21/83/80/167218380.db2.gz WEMOOPGVWSOZSS-SSDOTTSWSA-N 1 2 172.228 -0.547 40 0 ABABLO CCNC(=O)[C@@H]1COCC[N@@H+]1CC 217464753 167248826 /nfs/dbraw/zinc/24/88/26/167248826.db2.gz 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/nfs/dbraw/zinc/32/43/84/167324384.db2.gz AEFBCJSJCRQIRB-UHFFFAOYSA-N 1 2 157.169 -0.390 40 0 ABABLO CCOC(=O)C1(F)C[NH2+]C1 238301638 167324868 /nfs/dbraw/zinc/32/48/68/167324868.db2.gz ZDJXQTYFMSUDMK-UHFFFAOYSA-N 1 2 147.149 -0.139 40 0 in-vitro ABABLO CCOC(=O)Cc1n[nH]c([C@@H](C)[NH3+])n1 19088496 167338812 /nfs/dbraw/zinc/33/88/12/167338812.db2.gz MDFNPBRKOMUZBQ-RXMQYKEDSA-N 1 2 198.226 -0.070 40 0 ABABLO CCOC(=O)Cc1nnc([C@@H](C)[NH3+])[nH]1 19088496 167338815 /nfs/dbraw/zinc/33/88/15/167338815.db2.gz MDFNPBRKOMUZBQ-RXMQYKEDSA-N 1 2 198.226 -0.070 40 0 ABABLO CCOC(=O)Cc1n[nH]c([C@H](C)[NH3+])n1 19088499 167339193 /nfs/dbraw/zinc/33/91/93/167339193.db2.gz MDFNPBRKOMUZBQ-YFKPBYRVSA-N 1 2 198.226 -0.070 40 0 in-vitro ABABLO CCOC(=O)Cc1nnc([C@H](C)[NH3+])[nH]1 19088499 167339196 /nfs/dbraw/zinc/33/91/96/167339196.db2.gz MDFNPBRKOMUZBQ-YFKPBYRVSA-N 1 2 198.226 -0.070 40 0 in-vitro ABABLO CCOC(=O)[C@@H]([NH3+])COC 45507026 167348252 /nfs/dbraw/zinc/34/82/52/167348252.db2.gz 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CCOC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C 4792069 167354135 /nfs/dbraw/zinc/35/41/35/167354135.db2.gz DPVQKYMITDOFAZ-RQJHMYQMSA-N 1 2 173.212 -0.386 40 0 ABABLO CCOC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C 4792069 167354137 /nfs/dbraw/zinc/35/41/37/167354137.db2.gz DPVQKYMITDOFAZ-RQJHMYQMSA-N 1 2 173.212 -0.386 40 0 ABABLO CCOC(=O)[C@@H]1[NH2+]CCC[C@@H]1O 95935354 167354279 /nfs/dbraw/zinc/35/42/79/167354279.db2.gz FJTBBTRSBUVVQP-NKWVEPMBSA-N 1 2 173.212 -0.338 40 0 ABABLO CCOC(=O)[C@@H]1[NH2+]CCC[C@H]1O 95935352 167355033 /nfs/dbraw/zinc/35/50/33/167355033.db2.gz FJTBBTRSBUVVQP-RNFRBKRXSA-N 1 2 173.212 -0.338 40 0 ABABLO CCOC(=O)[C@H]1CC[NH2+]1 20441765 167361924 /nfs/dbraw/zinc/36/19/24/167361924.db2.gz WBAZVXJXZJXWOR-RXMQYKEDSA-N 1 2 129.159 -0.089 40 0 ABABLO CCOC(=O)[C@H]([NH3+])c1cnn(C)c1 37459830 167362114 /nfs/dbraw/zinc/36/21/14/167362114.db2.gz SHAFNNGNHTWZQT-SSDOTTSWSA-N 1 2 183.211 -0.017 40 0 ABABLO CCOC(=O)[C@H]1[NH2+]CCC[C@H]1O 95935351 167362722 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-0.386 40 0 ABABLO CCOCCc1nc(N)nc(N)[nH+]1 2011203 167394197 /nfs/dbraw/zinc/39/41/97/167394197.db2.gz WOGWVNFDXCZKJX-UHFFFAOYSA-N 1 2 183.215 -0.385 40 0 ABABLO C[NH2+][C@H](C(=O)OC)[C@@H](C)O 35939999 168047727 /nfs/dbraw/zinc/04/77/27/168047727.db2.gz BZTAVCVTBAXONH-UHNVWZDZSA-N 1 2 147.174 -0.872 40 0 ABABLO CN[C@H](Cc1c[nH+]c[nH]1)C(=O)OC 34319405 168054086 /nfs/dbraw/zinc/05/40/86/168054086.db2.gz BHLAPZWOGGWVRR-SSDOTTSWSA-N 1 2 183.211 -0.287 40 0 ABABLO CNc1nc(N)[nH+]c(N(C)C)n1 1708612 168071046 /nfs/dbraw/zinc/07/10/46/168071046.db2.gz KOTLUXGSMFWUKB-UHFFFAOYSA-N 1 2 168.204 -0.439 40 0 ABABLO CNc1nc(N)nc(N(C)C)[nH+]1 1708612 168071048 /nfs/dbraw/zinc/07/10/48/168071048.db2.gz KOTLUXGSMFWUKB-UHFFFAOYSA-N 1 2 168.204 -0.439 40 0 ABABLO COC(=O)C12CC(CO)(C[NH2+]1)C2 96527887 168082302 /nfs/dbraw/zinc/08/23/02/168082302.db2.gz KGBWJJPSPFESAP-UHFFFAOYSA-N 1 2 171.196 -0.726 40 0 ABABLO COC(=O)CC[NH+]1CC1 1667860 168087576 /nfs/dbraw/zinc/08/75/76/168087576.db2.gz 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COC(=O)[C@@H]([NH3+])Cc1ncccn1 69553505 168107706 /nfs/dbraw/zinc/10/77/06/168107706.db2.gz MWOISDOEPIPQEJ-LURJTMIESA-N 1 2 181.195 -0.481 40 0 ABABLO COC(=O)[C@@H]([NH3+])[C@H](C)F 39254739 168108080 /nfs/dbraw/zinc/10/80/80/168108080.db2.gz NEZLXZLCTHMHAF-IMJSIDKUSA-N 1 2 135.138 -0.155 40 0 ABABLO COC(=O)[C@@H]1C[NH+]2CCN1CC2 32209176 168112168 /nfs/dbraw/zinc/11/21/68/168112168.db2.gz BBOJEHFYOZAAQC-ZETCQYMHSA-N 1 2 170.212 -0.841 40 0 ABABLO COC(=O)[C@@H]1Cc2[nH]c[nH+]c2CN1C 12530372 168113409 /nfs/dbraw/zinc/11/34/09/168113409.db2.gz FMOPERHYACTNRL-QMMMGPOBSA-N 1 2 195.222 -0.061 40 0 biogenic,in-vitro ABABLO COC(=O)[C@@]1([NH3+])C[C@@H]1c1cn[nH]c1 242687285 168115018 /nfs/dbraw/zinc/11/50/18/168115018.db2.gz UDVZDTASVJKKQK-HTRCEHHLSA-N 1 2 181.195 -0.233 40 0 ABABLO COC(=O)[C@@]1([NH3+])C[C@H]1c1cn[nH]c1 242687286 168115218 /nfs/dbraw/zinc/11/52/18/168115218.db2.gz UDVZDTASVJKKQK-POYBYMJQSA-N 1 2 181.195 -0.233 40 0 ABABLO COC(=O)[C@H]([NH3+])[C@H](C)F 39254741 168118610 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