109 SMILES Strings for Aldehyde dehydrogenase family 1 member A3
Compound Name
SMILES String
CC(C)C(=O)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C)c2)CC1
CC(C)C(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1
CC(C)CCn1c(CN2CCC(C)CC2)nc2n(C)c(=O)n(C)c(=O)c12
CC(C)Oc1ccc(C=O)cc1
CC(Oc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1
CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccc(CCO)cc1)c1ccccc1
CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccc(CO)cc1)c1ccccc1
CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccc(cc1)C#C)c1ccccc1
CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccc(cc1)C#N)c1ccccc1
CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccc(F)c1
CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccc(O)c1
CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1
CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccn1
CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cccnc1
CC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1cncnc1
CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1
CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1(C)COC1)c1ccccc1
CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1ccccc1
CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1ccccn1
CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1cccnc1
CC1(C)CCC(=CC1)c1c(cnc2ccc(F)cc12)C(=O)N1CCN(CC1)S(C)(=O)=O |c:5|
CCC(=O)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C)c2)CC1
CCC(Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1
CCCCn1c(CN2CCN(CC2)c2ccc(OC)cc2)nc2n(C)c(=O)n(C)c(=O)c12
CCCCn1c(CN2CCN(CC2)c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
CCCN(CCC)c1ccc(C=O)cc1Br
CCCN(CCC)c1ccc(C=O)cc1Cl
CCCN(CCC)c1ccc(C=O)cc1[N+]([O-])=O
CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
CCCc1c(C)c2cc3c(C)coc3cc2oc1=O
CCN(CC)c1ccc(C=O)cc1
CCN(CC)c1ccc(C=O)cc1Br
COC(=O)c1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccccc1
COC(=O)c1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1
COc1cc(C=O)ccc1N1CCCC1
COc1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccccc1
COc1ccc(cc1)-c1cn2cc(ccc2n1)-c1cc(OC)cc(OC)c1
COc1ccc(cc1)-c1cn2cc(ccc2n1)-c1ccc(OC)c(OC)c1
COc1ccc(cc1)-c1cn2cc(ccc2n1)-c1ccc(OC)cc1
COc1ccc(cc1)-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O
COc1cccc(c1)-c1cn2cc(ccc2n1)-c1ccc(Cl)cc1
COc1cccc(c1)-c1cn2cc(ccc2n1)-c1ccc(F)cc1
COc1cccc(c1)-c1cn2cccc(-c3ccc(Cl)cc3)c2n1
COc1cccc(c1)-c1cn2cccc(-c3ccc(F)cc3)c2n1
COc1cccc(c1)C(C)Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1
COc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O |(55.24,-3.39,;55.24,-4.93,;56.57,-5.7,;57.9,-4.93,;59.24,-5.7,;59.24,-7.25,;57.9,-8.01,;56.57,-7.23,;55.24,-8,;55.24,-9.54,;56.58,-10.31,;57.91,-9.54,;59.24,-10.31,;59.24,-11.85,;60.57,-12.62,;61.9,-11.85,;61.9,-10.3,;63.23,-9.53,;60.57,-9.54,;53.91,-10.3,;52.59,-9.54,;51.12,-10.01,;50.64,-11.48,;50.21,-8.77,;51.12,-7.52,;52.59,-8,;53.91,-7.22,;53.91,-5.68,)|
COc1ccccc1C(C)Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1
CSc1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccccc1
C[C@@H](Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 |r|
C[C@H](Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 |r|
Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12
Cc1cc(C=O)ccc1N1CCCC1
Cc1cc(C=O)ccc1N1CCCCC1
Cc1ccc(cc1)-c1cn2cc(ccc2n1)-c1ccc(F)cc1
Cc1ccc(cc1)-c1cn2cc(ccc2n1)-c1ccccc1
Cc1cccc(Cn2c(CN3CCN(CC3)C(=O)C3CC3)nc3ccccc23)c1
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(C)ncc2c1=O |(40.22,-16.39,;41.55,-17.16,;42.88,-16.39,;44.22,-17.16,;44.21,-18.7,;42.88,-19.47,;41.55,-18.69,;40.22,-19.45,;40.22,-20.99,;41.55,-21.76,;42.89,-21,;44.22,-21.77,;44.21,-23.3,;45.54,-24.08,;46.88,-23.31,;46.88,-21.76,;48.21,-20.99,;45.54,-21,;38.89,-21.76,;37.56,-20.99,;36.1,-21.47,;35.62,-22.93,;35.19,-20.22,;36.1,-18.98,;37.56,-19.45,;38.89,-18.67,;38.89,-17.13,)|
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(CC3CC3)ncc2c1=O |(39.75,-33.17,;41.08,-33.94,;42.41,-33.17,;43.75,-33.95,;43.75,-35.49,;42.41,-36.25,;41.08,-35.48,;39.75,-36.24,;39.75,-37.78,;41.08,-38.55,;42.42,-37.78,;43.75,-38.55,;43.74,-40.09,;45.08,-40.86,;46.41,-40.09,;46.41,-38.55,;47.74,-37.77,;45.08,-37.78,;38.42,-38.54,;37.09,-37.78,;35.63,-38.25,;35.15,-39.72,;33.65,-40.04,;32.19,-39.57,;32.51,-41.08,;34.72,-37.01,;35.63,-35.76,;37.09,-36.24,;38.42,-35.46,;38.42,-33.92,)|
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(C)cc2c1=O |(35.29,-3.34,;36.62,-4.11,;37.95,-3.34,;39.29,-4.12,;39.28,-5.66,;37.95,-6.42,;36.62,-5.65,;35.29,-6.41,;35.29,-7.95,;36.62,-8.72,;37.95,-7.95,;39.29,-8.73,;39.28,-10.26,;40.61,-11.03,;41.95,-10.26,;41.94,-8.72,;43.28,-7.94,;40.61,-7.95,;33.96,-8.71,;32.63,-7.95,;31.16,-8.43,;30.26,-7.18,;28.72,-7.18,;31.16,-5.93,;32.63,-6.41,;33.96,-5.63,;33.96,-4.09,)|
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O |(34.53,-16.4,;35.86,-17.17,;37.19,-16.4,;38.53,-17.18,;38.53,-18.72,;37.19,-19.48,;35.86,-18.71,;34.53,-19.47,;34.53,-21.01,;35.86,-21.78,;37.2,-21.01,;38.53,-21.78,;38.52,-23.32,;39.85,-24.09,;41.19,-23.32,;41.19,-21.78,;42.52,-21,;39.86,-21.01,;33.2,-21.77,;31.87,-21.01,;30.41,-21.48,;29.5,-20.24,;27.96,-20.24,;27.19,-18.9,;27.19,-17.37,;25.86,-18.14,;30.41,-18.99,;31.87,-19.47,;33.2,-18.69,;33.2,-17.15,)|
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3COC3)cc2c1=O |(59.32,-3.98,;60.66,-4.75,;61.99,-3.98,;63.33,-4.76,;63.32,-6.3,;61.99,-7.06,;60.66,-6.28,;59.33,-7.05,;59.33,-8.59,;60.66,-9.36,;61.99,-8.59,;63.33,-9.36,;63.32,-10.9,;64.65,-11.67,;65.99,-10.9,;65.98,-9.35,;67.32,-8.58,;64.65,-8.59,;58,-9.35,;56.67,-8.59,;55.2,-9.06,;54.3,-7.82,;52.76,-7.82,;51.99,-6.48,;52.39,-4.99,;50.9,-4.59,;50.51,-6.08,;55.2,-6.57,;56.67,-7.05,;58,-6.27,;58,-4.73,)|
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(cc2c1=O)C1COC1 |(35.62,-31.14,;36.95,-31.91,;38.28,-31.14,;39.62,-31.91,;39.62,-33.46,;38.28,-34.22,;36.95,-33.44,;35.62,-34.21,;35.62,-35.75,;36.95,-36.52,;38.29,-35.75,;39.62,-36.52,;39.61,-38.06,;40.94,-38.83,;42.28,-38.06,;42.28,-36.51,;43.61,-35.74,;40.94,-35.75,;34.29,-36.51,;32.96,-35.75,;31.5,-36.22,;30.59,-34.98,;31.5,-33.73,;32.96,-34.21,;34.29,-33.43,;34.29,-31.89,;29.05,-34.97,;27.96,-33.89,;26.88,-34.97,;27.97,-36.06,)|
Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C
Cc1oc2cc3oc(=O)c4CCCc4c3cc2c1C
ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl
Clc1cc(C=O)ccc1N1CCCC1
Clc1cc(C=O)ccc1N1CCOCC1
Clc1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccccc1
Clc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1
Clc1cccc(Cn2c(CN3CCN(CC3)C(=O)C3CC3)nc3ccccc23)c1
Clc1ccccc1Cn1c(CN2CCN(CC2)C(=O)C2CC2)nc2ccccc12
Cn1cc2c(n1)nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O
Cn1ccc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O
Cn1ncc2c1c1C(=O)C(Sc1n(-c1ccccc1)c2=O)c1ccccc1
Cn1ncc2c1c1C(=O)CC(Sc1n(-c1ccccc1)c2=O)c1ccccc1
Cn1ncc2c1c1C=CC(Sc1n(-c1ccccc1)c2=O)c1ccccc1 |c:8|
Cn1ncc2c1cc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O
Cn1ncc2c1nc(CCc1cccc(F)c1)n(-c1ccccc1)c2=O
Cn1ncc2c1nc(CNc1cccc(F)c1)n(-c1ccccc1)c2=O
Cn1ncc2c1nc(COc1cccc(F)c1)n(-c1ccccc1)c2=O
Cn1ncc2c1nc(OCc1cccc(F)c1)n(-c1ccccc1)c2=O
Cn1ncc2c1nc(SC(C)(C)c1ccccc1)n(-c1ccccc1)c2=O
Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccc(Cl)cc1)c2=O
Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1cccc(Cl)c1)c2=O
Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1)c2=O
Cn1ncc2c1nc(SCc1cccc(F)c1)n(-c1ccccc1Cl)c2=O |(9.29,-39,;9.77,-37.54,;8.86,-36.29,;9.77,-35.05,;11.23,-35.52,;11.23,-37.06,;12.56,-37.82,;13.89,-37.06,;15.22,-37.83,;16.56,-37.07,;17.89,-37.84,;17.88,-39.37,;19.21,-40.15,;20.55,-39.38,;20.55,-37.83,;21.88,-37.06,;19.21,-37.07,;13.89,-35.52,;15.22,-34.76,;16.55,-35.54,;17.89,-34.77,;17.89,-33.23,;16.55,-32.46,;15.22,-33.23,;13.89,-32.46,;12.56,-34.74,;12.56,-33.2,)|
Cn1ncc2c1nc(SCc1cccc(F)c1)n(CCc1ccccc1)c2=O
Cn1ncc2c1nc(SCc1cccc(F)c1)n(Cc1ccccc1)c2=O
FC(F)(F)c1cccc(Cn2c(CN3CCN(CC3)C(=O)C3CC3)nc3ccccc23)c1
Fc1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccccc1
Fc1ccc(cc1)-c1cccn2cc(nc12)-c1ccccc1
Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC3)(C#N)c3ccccc3)c2c1
Fc1cccc(CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)c1
Fc1cccc(CSc2nc3n(CC4CC4)ncc3c(=O)n2-c2ccccc2)c1
Fc1cccc(CSc2nc3n(CC4COC4)ncc3c(=O)n2-c2ccccc2)c1
Fc1cccc(CSc2nc3n(ncc3c(=O)n2-c2ccccc2)C2COC2)c1
Fc1cccc(CSc2nc3nn(CC4CC4)cc3c(=O)n2-c2ccccc2)c1
Fc1cccc(CSc2nc3nn(CC4COC4)cc3c(=O)n2-c2ccccc2)c1
Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1
Fc1cccc(CSc2nn3cncc3c(=O)n2-c2ccccc2)c1
N#Cc1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccccc1
N#Cc1cccc(c1)-c1ccc2nc(cn2c1)-c1ccccc1
OC(=O)CN1C(=O)S\C(=C\c2ccc(OCc3nc4ccccc4c(=O)n3-c3ccccc3)cc2)C1=O
OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O |r|
[#6]\[#6](-[#6])=[#6]/[#6]-n1c(-[#6]-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6](=O)-[#6]-2-[#6]-[#6]-2)nc2ccccc12
[O-][N+](=O)c1cc(C=O)ccc1N1CCCC1
c1c(nc2c(cccn12)-c1ccccc1)-c1ccccc1
c1c(nc2ccc(cn12)-c1ccccc1)-c1ccccc1