smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)O[C@H]1C[C@@H]2[C@H](O)CC[C@H]1N2C 33831068 560088528 /nfs/dbraw/zinc/08/85/28/560088528.db2.gz AWNIWHJFGMITKE-KYXWUPHJSA-N 0 3 199.250 0.146 1 0 biogenic,in-vitro ACAFHN CN1CC[C@@H](Oc2cncnc2)C1 26664846 1169060824 /nfs/dbraw/zinc/06/08/24/1169060824.db2.gz DIHFLFNEOOHLIQ-MRVPVSSYSA-N 0 3 179.223 0.560 1 0 ACAFHN CN1CC[C@H](Oc2cncnc2)C1 26664851 1169061485 /nfs/dbraw/zinc/06/14/85/1169061485.db2.gz DIHFLFNEOOHLIQ-QMMMGPOBSA-N 0 3 179.223 0.560 1 0 ACAFHN CCC12CN3CCN(CC(C3)[C@H]1O)C2 22874062 343082974 /nfs/dbraw/zinc/08/29/74/343082974.db2.gz NPDDLKZIGVJINF-HSOILSAZSA-N 0 3 196.294 0.005 3 0 ACAFHN C/N=c1\cccc(NC)n1C 169334183 166072265 /nfs/dbraw/zinc/07/22/65/166072265.db2.gz WSVFZPZEQVTWJO-CSKARUKUSA-N 0 3 151.213 0.597 1 0 ACAFHN C1OC[C@]2(CN3CCC2CC3)O1 13454531 166109360 /nfs/dbraw/zinc/10/93/60/166109360.db2.gz UFKMZGGTOQBHQL-VIFPVBQESA-N 0 3 169.224 0.455 1 0 ACAFHN C1OC[C@@]2(CN3CCC2CC3)O1 13454528 166109668 /nfs/dbraw/zinc/10/96/68/166109668.db2.gz UFKMZGGTOQBHQL-SECBINFHSA-N 0 3 169.224 0.455 1 0 ACAFHN CC(=O)O[C@@H]1C[C@H]2C[C@@H]1N(C)C2 26279157 166290496 /nfs/dbraw/zinc/29/04/96/166290496.db2.gz RUJWXIZWLKRTGN-HRDYMLBCSA-N 0 3 169.224 0.642 1 0 ACAFHN CC(=O)O[C@H]1C[C@H]2C[C@@H]1N(C)C2 36288999 166293076 /nfs/dbraw/zinc/29/30/76/166293076.db2.gz RUJWXIZWLKRTGN-VGMNWLOBSA-N 0 3 169.224 0.642 1 0 ACAFHN CCN1C(=O)O[C@]2(CCN(C)C2)C1=O 13832505 167198966 /nfs/dbraw/zinc/19/89/66/167198966.db2.gz LUQZBZMWGAGZAU-VIFPVBQESA-N 0 3 198.222 0.059 1 0 ACAFHN CCN1C(=O)O[C@@]2(CCN(C)C2)C1=O 13832504 167198990 /nfs/dbraw/zinc/19/89/90/167198990.db2.gz LUQZBZMWGAGZAU-SECBINFHSA-N 0 3 198.222 0.059 1 0 ACAFHN CNN1CCSC1=N 59948064 168026221 /nfs/dbraw/zinc/02/62/21/168026221.db2.gz LRZPCIKDNSMCTH-UHFFFAOYSA-N 0 3 131.204 0.104 1 0 ACAFHN CNc1cncc(N(C)C)c1CN 28111629 168069518 /nfs/dbraw/zinc/06/95/18/168069518.db2.gz AWVIXFRXKJBBDX-UHFFFAOYSA-N 0 3 180.255 0.648 1 0 ACAFHN COC1=NO[C@@]2(C1)CN1CCC2CC1 73195966 168145688 /nfs/dbraw/zinc/14/56/88/168145688.db2.gz KJSGWTISVQHSOR-JTQLQIEISA-N 0 3 196.250 0.831 1 0 ACAFHN COC1=NO[C@@]2(CCCN(C)C2)C1 73156036 168145794 /nfs/dbraw/zinc/14/57/94/168145794.db2.gz RWYCVBWQLSRTJX-VIFPVBQESA-N 0 3 184.239 0.831 1 0 ACAFHN COC1=NO[C@]2(CCCN(C)C2)C1 73156040 168145869 /nfs/dbraw/zinc/14/58/69/168145869.db2.gz RWYCVBWQLSRTJX-SECBINFHSA-N 0 3 184.239 0.831 1 0 ACAFHN COC1=NO[C@]2(C1)CN1CCC2CC1 73195967 168146455 /nfs/dbraw/zinc/14/64/55/168146455.db2.gz KJSGWTISVQHSOR-SNVBAGLBSA-N 0 3 196.250 0.831 1 0 ACAFHN COC1=NO[C@@H]([C@@H]2CCCN2C)C1 66259517 168146564 /nfs/dbraw/zinc/14/65/64/168146564.db2.gz ZEDLJHYUUZMPBO-JGVFFNPUSA-N 0 3 184.239 0.829 1 0 ACAFHN CO[C@@H](N)Cc1ccc2c(c1)OCO2 27214182 168204783 /nfs/dbraw/zinc/20/47/83/168204783.db2.gz AQUFNTXACVPXHN-SNVBAGLBSA-N 0 3 195.218 0.889 1 0 ACAFHN CO[C@H](N)Cc1ccc2c(c1)OCO2 27214186 168215076 /nfs/dbraw/zinc/21/50/76/168215076.db2.gz AQUFNTXACVPXHN-JTQLQIEISA-N 0 3 195.218 0.889 1 0 ACAFHN Cn1cc([C@@H]2CN3CCC2CC3)nn1 13453011 169041540 /nfs/dbraw/zinc/04/15/40/169041540.db2.gz JPHGBTYFXLVZTG-SECBINFHSA-N 0 3 192.266 0.624 1 0 ACAFHN Cn1cc([C@H]2CN3CCC2CC3)nn1 13453015 169043810 /nfs/dbraw/zinc/04/38/10/169043810.db2.gz JPHGBTYFXLVZTG-VIFPVBQESA-N 0 3 192.266 0.624 1 0 ACAFHN Cn1cnc([C@H]2CN3CCC2CC3)n1 13453030 169054869 /nfs/dbraw/zinc/05/48/69/169054869.db2.gz AWGDLJRTHWLHLC-VIFPVBQESA-N 0 3 192.266 0.624 1 0 ACAFHN Cn1cnc([C@@H]2CN3CCC2CC3)n1 13453025 169055815 /nfs/dbraw/zinc/05/58/15/169055815.db2.gz AWGDLJRTHWLHLC-SECBINFHSA-N 0 3 192.266 0.624 1 0 ACAFHN Cn1ncc([C@H]2CN3CCC2CC3)n1 4631842 169064761 /nfs/dbraw/zinc/06/47/61/169064761.db2.gz FXTISSQZXSNADM-VIFPVBQESA-N 0 3 192.266 0.624 1 0 ACAFHN Cn1ncc([C@@H]2CN3CCC2CC3)n1 3785362 169065387 /nfs/dbraw/zinc/06/53/87/169065387.db2.gz FXTISSQZXSNADM-SECBINFHSA-N 0 3 192.266 0.624 1 0 ACAFHN Cn1nnnc1[C@H]1CN2CCC1CC2 13453046 169069141 /nfs/dbraw/zinc/06/91/41/169069141.db2.gz BZWPZBYEUWNYEP-QMMMGPOBSA-N 0 3 193.254 0.019 1 0 ACAFHN Cn1nnnc1[C@@H]1CN2CCC1CC2 13453042 169069202 /nfs/dbraw/zinc/06/92/02/169069202.db2.gz BZWPZBYEUWNYEP-MRVPVSSYSA-N 0 3 193.254 0.019 1 0 ACAFHN Cn1nncc1[C@H]1CN2CCC1CC2 13453023 169070170 /nfs/dbraw/zinc/07/01/70/169070170.db2.gz DVJDVAAMNXVEST-VIFPVBQESA-N 0 3 192.266 0.624 1 0 ACAFHN Cn1nncc1[C@@H]1CN2CCC1CC2 13453019 169070405 /nfs/dbraw/zinc/07/04/05/169070405.db2.gz DVJDVAAMNXVEST-SECBINFHSA-N 0 3 192.266 0.624 1 0 ACAFHN N[C@@H](O)c1ccc(O)cc1 71329323 169248115 /nfs/dbraw/zinc/24/81/15/169248115.db2.gz OJFFDSZRVHXQNL-ZETCQYMHSA-N 0 3 139.154 0.342 1 0 ACAFHN N[C@H](O)c1ccc(O)cc1 71329324 169269138 /nfs/dbraw/zinc/26/91/38/169269138.db2.gz OJFFDSZRVHXQNL-SSDOTTSWSA-N 0 3 139.154 0.342 1 0 ACAFHN N[C@H]1Cc2ccccc2CC(=O)[C@H]1O 96286134 169279712 /nfs/dbraw/zinc/27/97/12/169279712.db2.gz NMNJIGORYYMVHT-ONGXEEELSA-N 0 3 191.230 0.043 1 0 ACAFHN CN(C)C(=O)C1=CC[C@@H]2CC[C@H]1N2C 13519454 171027303 /nfs/dbraw/zinc/02/73/03/171027303.db2.gz VGGDVVLFUCNPST-PSASIEDQSA-N 0 3 194.278 0.868 1 0 ACAFHN CN1CCC2(CC1)OC(=O)N(C)C2=O 13832497 171027996 /nfs/dbraw/zinc/02/79/96/171027996.db2.gz RQEQFQKXTSPEBQ-UHFFFAOYSA-N 0 3 198.222 0.059 1 0 ACAFHN CN(C)C(=O)C1=CC[C@H]2CC[C@@H]1N2C 26163890 171044297 /nfs/dbraw/zinc/04/42/97/171044297.db2.gz VGGDVVLFUCNPST-WPRPVWTQSA-N 0 3 194.278 0.868 1 0 ACAFHN c1cnc(OCCN2CCCC2)cn1 26655741 171044657 /nfs/dbraw/zinc/04/46/57/171044657.db2.gz RLZCROCDZOWTQV-UHFFFAOYSA-N 0 3 193.250 0.951 1 0 ACAFHN c1cnc(OCCN2CCCC2)nc1 26655745 171045895 /nfs/dbraw/zinc/04/58/95/171045895.db2.gz BSELJMCQOOAGKV-UHFFFAOYSA-N 0 3 193.250 0.951 1 0 ACAFHN CN(C)CCOC(=O)N(C)C 34470132 171056049 /nfs/dbraw/zinc/05/60/49/171056049.db2.gz CKFCYMDUKBIIHV-UHFFFAOYSA-N 0 3 160.217 0.246 1 0 ACAFHN CCC12CN3CCN(CC(C3)[C@@H]1O)C2 19369043 371625216 /nfs/dbraw/zinc/62/52/16/371625216.db2.gz NPDDLKZIGVJINF-YVNMAJEFSA-N 0 3 196.294 0.005 3 0 ACAFHN