smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=NC(CCN)=CS1 | CCc1nc(CCN)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.254 | 44.2504 | 1.2067 | 3 | 1 | 22 | 38.91 |
CNC(=S)NCC(C)=NO | CNC(=S)NCC(C)=NO | true | CCC(C)CCC(C)CC | 161.23 | 44.5559 | -0.0696 | 3 | 3 | 21 | 56.65 | |
CC(C)C1=C2OCC2=NS1 | CC(C)c1snc2c1OC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1OC2 | 155.222 | 40.535 | 2.1589 | 3 | 0 | 19 | 22.12 |
CCNC1=NN=C(CC)S1 | CCNc1nnc(CC)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 157.242 | 43.4507 | 1.5323 | 4 | 1 | 21 | 37.81 |
NN=CCOS(=O)(=O)C#C | C#CS(=O)(=O)OCC=NN | false | CCCCCC(C)(C)CC | 162.17 | 36.3842 | -1.132 | 5 | 1 | 16 | 81.75 | |
CS(=O)(=O)CC1=COC=N1 | CS(=O)(=O)Cc1cocn1 | false | CC(C)(C)CC1CCCC1 | c1cocn1 | 161.182 | 35.0508 | 0.2192 | 4 | 0 | 17 | 60.17 |
O=S1(=O)C=CC=C1CC#N | N#CCC1=CC=CS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)C=CC=C1 | 155.178 | 36.3728 | 0.72608 | 3 | 0 | 15 | 57.93 |
CC=COC=CS(N)(=O)=O | CC=COC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.198 | 38.1462 | 0.2963 | 3 | 1 | 19 | 69.39 | |
COC(C)=CC1=NSN=C1 | COC(C)=Cc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 156.21 | 40.569 | 1.5453 | 4 | 0 | 18 | 35.01 |
CCC(C)C1=CC=C(O)S1 | CCC(C)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.25 | 44.6898 | 2.9672 | 2 | 1 | 22 | 20.23 |
CCN=C1C=C(N)SN1C | CCN=c1cc(N)sn1C | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 157.242 | 43.8064 | 0.5894 | 4 | 1 | 21 | 43.31 |
CC1CC2=C(O1)C(Cl)=CS2 | CC1Cc2scc(Cl)c2O1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCO2 | 174.652 | 43.123 | 2.7249 | 2 | 0 | 17 | 9.23 |
CCC1=CSC(NC)=C1C | CCc1csc(NC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 155.266 | 47.9807 | 2.66062 | 2 | 1 | 23 | 12.03 |
CC(CN)=CN(O)C(N)=S | CC(=CN(O)C(N)=S)CN | false | CCC(C)CC(C)C(C)C | 161.23 | 43.2223 | -0.2163 | 3 | 3 | 21 | 75.51 | |
NC1CC11COS(=O)(=O)N1 | NC1CC12COS(=O)(=O)N2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)NC2(CC2)CO1 | 164.186 | 33.3309 | -1.6792 | 4 | 2 | 18 | 81.42 |
OC1=C2CC=NN2C=C1Cl | Oc1c(Cl)cn2c1CC=N2 | false | CC1CC2CCCC2C1C | C1=Nn2cccc2C1 | 156.572 | 38.7008 | 1.2371 | 3 | 1 | 15 | 37.52 |
NC(C#C)S(=O)(=O)NC=O | C#CC(N)S(=O)(=O)NC=O | false | CCCC(C)(C)C(C)CC | 162.17 | 34.9279 | -2.0198 | 4 | 2 | 16 | 89.26 | |
N=C1SN(CC2CO2)C=N1 | N=c1ncn(CC2CO2)s1 | false | CC1CCC(CC2CC2)C1 | N=c1ncn(CC2CO2)s1 | 157.198 | 35.6987 | -0.17713 | 5 | 1 | 17 | 54.2 |
CNC1=NSC2=C1CNC2 | CNc1nsc2c1CNC2 | false | CCC1CCC2CCCC12 | c1nsc2c1CNC2 | 155.226 | 42.2044 | 0.788 | 4 | 2 | 19 | 36.95 |
O=S1(=O)CCC2CC12C#C | C#CC12CC1CCS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)CCC2CC21 | 156.206 | 38.0748 | 0.1968 | 2 | 0 | 18 | 34.14 |
CC1=CC(C2CN2)=C(O)S1 | Cc1cc(C2CN2)c(O)s1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CN2)cs1 | 155.222 | 41.4645 | 1.40642 | 3 | 2 | 19 | 42.17 |
NC1=CC2=C(CCCO2)S1 | Nc1cc2c(s1)CCCO2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)CCCO2 | 155.222 | 42.5474 | 1.6553 | 3 | 1 | 19 | 35.25 |
NC1(CC1)C1=CSC(=O)O1 | NC1(c2csc(=O)o2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1oc(C2CC2)cs1 | 157.194 | 37.9544 | 0.6491 | 4 | 1 | 17 | 56.23 |
CC1=NSC(OCC#N)=C1 | Cc1cc(OCC#N)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 154.194 | 37.959 | 1.3539 | 4 | 0 | 16 | 45.91 |
CNC(=S)NC=CCCN | CNC(=S)NC=CCCN | true | CCCCCCC(C)CC | 159.258 | 47.6048 | -0.0572 | 2 | 3 | 23 | 50.08 | |
CC1ON=CC(=C)S1(=O)=O | C=C1C=NOC(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1C=NOCS1(=O)=O | 161.182 | 37.0988 | 0.2769 | 4 | 0 | 17 | 55.73 |
CC1=CC(=CN1)S(O)(=O)=O | Cc1cc(S(=O)(=O)O)c[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 161.182 | 35.3443 | 0.56982 | 2 | 2 | 17 | 70.16 |
NCCN1C=C(N)C(Cl)=C1 | NCCn1cc(N)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.62 | 42.9088 | 0.6824 | 3 | 2 | 20 | 56.97 |
NC(=O)CS(=O)(=O)CC=C | C=CCS(=O)(=O)CC(N)=O | false | CCCC(C)(C)CC(C)C | 163.198 | 38.0452 | -0.9275 | 3 | 1 | 19 | 77.23 | |
NC(=S)NC1=CC(O)C=C1 | NC(=S)NC1=CC(O)C=C1 | true | CC(C)CC1CCC(C)C1 | C1=CCC=C1 | 156.21 | 43.1509 | -0.3658 | 2 | 3 | 18 | 58.28 |
CN=C1N(C)SC(N)=C1Cl | CN=c1c(Cl)c(N)sn1C | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 177.66 | 44.1994 | 0.8527 | 4 | 1 | 18 | 43.31 |
NC1=NC=C2CNC2=C1Cl | Nc1ncc2c(c1Cl)NC2 | false | CC1CCC2CCC2C1C | c1cc2c(cn1)CN2 | 155.588 | 40.9861 | 1.2427 | 3 | 2 | 16 | 50.94 |
CC1=C(Cl)C=CC=C1C=C | C=Cc1cccc(Cl)c1C | false | CCC1CCCC(C)C1C | c1ccccc1 | 152.624 | 46.28 | 3.29142 | 0 | 0 | 19 | 0 |
OC1=CC2=C(OC1)C=CS2 | OC1=Cc2sccc2OC1 | false | CC1CCC2CCCC2C1 | C1=Cc2sccc2OC1 | 154.19 | 40.4198 | 2.0394 | 3 | 1 | 16 | 29.46 |
COC(=C)S(=O)(=O)C=CN | C=C(OC)S(=O)(=O)C=CN | false | CCCC(C)(C)C(C)CC | 163.198 | 38.3962 | -0.0513 | 4 | 1 | 19 | 69.39 | |
ON1C(=N)CC2=C1SC=N2 | N=C1Cc2ncsc2N1O | false | CC1CC2CCCC2C1C | N=C1Cc2ncsc2N1 | 155.182 | 37.8102 | 0.87207 | 4 | 2 | 15 | 60.21 |
CC(N)CC1=C(N)C=CS1 | CC(N)Cc1sccc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.254 | 46.0848 | 1.22 | 3 | 2 | 22 | 52.04 |
OCC1=C2SC=NN2N=C1 | OCc1cnn2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnn2n1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
NC1=CNC(=C1)S(N)(=O)=O | Nc1c[nH]c(S(N)(=O)=O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 161.186 | 36.5783 | -0.7557 | 3 | 3 | 17 | 101.97 |
CC(C)S(=O)(=O)NC=NN | CC(C)S(=O)(=O)NC=NN | true | CCCCC(C)(C)C(C)C | 165.218 | 39.8709 | -0.7838 | 4 | 2 | 21 | 84.55 | |
ON(CC1=NSC=C1)C=N | N=CN(O)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 38.2272 | 0.94137 | 4 | 2 | 17 | 60.21 |
O=CS(=O)(=O)CC(=O)C#C | C#CC(=O)CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 160.15 | 34.3773 | -1.2063 | 4 | 0 | 14 | 68.28 | |
OC1C2CC(C1=C)S2(=O)=O | C=C1C(O)C2CC1S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | C=C1CC2CC1S2(=O)=O | 160.194 | 36.2596 | -0.5272 | 3 | 1 | 18 | 54.37 |
CC(C)(O)C#CS(N)(=O)=O | CC(C)(O)C#CS(N)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 163.198 | 37.181 | -0.9933 | 3 | 2 | 19 | 80.39 | |
S=C1NOC(C=CN1)C#C | C#CC1C=CNC(=S)NO1 | false | CCC1CCCC(C)CC1 | S=C1NC=CCON1 | 154.194 | 41.7154 | -0.0888 | 2 | 2 | 16 | 33.29 |
CC=CCN=C1NN=CS1 | CC=CCN=c1[nH]ncs1 | false | CCCCCC1CCCC1 | N=c1[nH]ncs1 | 155.226 | 41.7087 | 0.948 | 3 | 1 | 19 | 41.04 |
CN(C)C1=C(N)NC(=O)S1 | CN(C)c1sc(=O)[nH]c1N | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 159.214 | 43.6791 | 0.0846 | 4 | 2 | 19 | 62.12 |
CCC(C)OC1=NC=CS1 | CCC(C)Oc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.238 | 42.495 | 2.3204 | 3 | 0 | 21 | 22.12 |
C=C1CC(=O)NNS1(=O)=O | C=C1CC(=O)NNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | C=C1CC(=O)NNS1(=O)=O | 162.17 | 33.9552 | -1.1456 | 3 | 2 | 16 | 75.27 |
NS(=O)(=O)CC1CCC1=O | NS(=O)(=O)CC1CCC1=O | true | CC1CCC1CC(C)(C)C | O=C1CCC1 | 163.198 | 35.7052 | -0.746 | 3 | 1 | 19 | 77.23 |
OCC1=C(SC=C1)C=NO | OCc1ccsc1C=NO | false | CCCC1CCCC1CC | c1ccsc1 | 157.194 | 39.6223 | 1.0485 | 4 | 2 | 17 | 52.82 |
CCC=COC1=NC=CS1 | CCC=COc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 42.173 | 2.4456 | 3 | 0 | 19 | 22.12 |
N#CC1=CSC2=C1C=CS2 | N#Cc1csc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2s1 | 165.242 | 44.417 | 2.83448 | 3 | 0 | 13 | 23.79 |
C=CCC1CONS1(=O)=O | C=CCC1CONS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCON1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CC1(N)CC2=CSN=C2C1 | CC1(N)Cc2csnc2C1 | false | CC1(C)CC2CCCC2C1 | c1snc2c1CCC2 | 154.238 | 42.1144 | 0.9591 | 3 | 1 | 20 | 38.91 |
CC1=CC(N)C2=CSN=C12 | CC1=CC(N)c2csnc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2nscc2C1 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
CC1=C(Cl)C(N)=C(O1)C=O | Cc1oc(C=O)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 159.572 | 38.2549 | 1.63612 | 3 | 1 | 16 | 56.23 |
CC(C#N)C1=CNC(=O)S1 | CC(C#N)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 154.194 | 38.9677 | 1.06348 | 3 | 1 | 16 | 56.65 |
CC(C)C1=CSC(C=C)=N1 | C=Cc1nc(C(C)C)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.25 | 46.294 | 2.9095 | 2 | 0 | 21 | 12.89 |
CC(=N)N1SC=CC1=NO | CC(=N)n1sccc1=NO | false | CCC1CCCC1C(C)C | N=c1ccs[nH]1 | 157.198 | 38.4572 | 0.68477 | 5 | 2 | 17 | 61.37 |
CC1C2C3N2CC1S3(=O)=O | CC1C2C3N2CC1S3(=O)=O | true | CC1C2C3CC1C(C)(C)C32 | O=S1(=O)C2CC3C1N3C2 | 159.21 | 36.1538 | -0.5566 | 3 | 0 | 19 | 37.15 |
CC(C)(CO)C1=NC=CS1 | CC(C)(CO)c1nccs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 157.238 | 42.2258 | 1.413 | 3 | 1 | 21 | 33.12 |
CC1CC=NN1S(N)(=O)=O | CC1CC=NN1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NNCC1 | 163.202 | 37.5172 | -0.7301 | 3 | 1 | 19 | 75.76 |
CC1=NSN=C1NC1CC1 | Cc1nsnc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1nsnc1NC1CC1 | 155.226 | 41.2907 | 1.42082 | 4 | 1 | 19 | 37.81 |
ON=CC#CC1=NC=CS1 | ON=CC#Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 152.178 | 39.2705 | 0.9546 | 4 | 1 | 14 | 45.48 |
O=S1(=O)C2CC1C1CC2C1 | O=S1(=O)C2CC1C1CC2C1 | true | CC1(C)C2CC1C1CC2C1 | O=S1(=O)C2CC1C1CC2C1 | 158.222 | 37.3268 | 0.5819 | 2 | 0 | 20 | 34.14 |
CC1=C(Cl)C(O)=C2CCN12 | Cc1c(Cl)c(O)c2n1CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 157.6 | 39.5478 | 1.71162 | 2 | 1 | 18 | 25.16 |
COC1=CC(=C)OS1(=O)=O | C=C1C=C(OC)S(=O)(=O)O1 | false | CCC1CC(C)CC1(C)C | C=C1C=CS(=O)(=O)O1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
O=C(CC#N)C1=CC=NS1 | N#CCC(=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 152.178 | 36.6745 | 1.23948 | 4 | 0 | 14 | 53.75 |
S=C1NCCC#CC=CN1 | S=C1NC=CC#CCCN1 | false | CC1CCCCCCCC1 | S=C1NC=CC#CCCN1 | 152.222 | 45.2694 | 0.3713 | 1 | 2 | 18 | 24.06 |
O=S1(=O)C=C2COCC2=C1 | O=S1(=O)C=C2COCC2=C1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2COCC2=C1 | 158.178 | 35.9048 | 0.2128 | 3 | 0 | 16 | 43.37 |
CC(C=O)C1=C(N)C=CS1 | CC(C=O)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.222 | 43.2104 | 1.6327 | 3 | 1 | 19 | 43.09 |
OC(C#C)C1CCS1(=O)=O | C#CC(O)C1CCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 160.194 | 37.0316 | -0.8324 | 3 | 1 | 18 | 54.37 |
C=C1CNS(=O)(=O)NC=C1 | C=C1C=CNS(=O)(=O)NC1 | false | CC1CCCC(C)(C)CC1 | C=C1C=CNS(=O)(=O)NC1 | 160.198 | 38.3382 | -0.5061 | 2 | 2 | 18 | 58.2 |
CC=CCC1OCS1(=O)=O | CC=CCC1OCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)COC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC=CC(=N)N(O)C(N)=S | CC=CC(=N)N(O)C(N)=S | true | CCCC(C)C(C)C(C)C | 159.214 | 42.9516 | 0.47457 | 3 | 3 | 19 | 73.34 | |
NC(=S)N1NCC=CC1=O | NC(=S)N1NCC=CC1=O | true | CC(C)C1CCCCC1C | O=C1C=CCNN1 | 157.198 | 40.7741 | -0.867 | 3 | 2 | 17 | 58.36 |
CC1CCN(C)CS1(=O)=O | CC1CCN(C)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCNC1 | 163.242 | 40.4958 | 0.0827 | 3 | 0 | 23 | 37.38 |
CC=C1NC(=S)NC1C=O | CC=C1NC(=S)NC1C=O | true | CCC1CC(C)CC1CC | C=C1CNC(=S)N1 | 156.21 | 42.4784 | -0.0646 | 2 | 2 | 18 | 41.13 |
COC1=CNC(=O)C(Cl)=C1 | COc1c[nH]c(=O)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 159.572 | 38.6247 | 1.0369 | 2 | 1 | 16 | 42.09 |
ClC1=CN(C=CC1=O)N=C | C=Nn1ccc(=O)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 156.572 | 40.659 | 0.9654 | 3 | 0 | 15 | 34.36 |
CS(=O)(=O)C1OC1C1CC1 | CS(=O)(=O)C1OC1C1CC1 | true | CC(C)(C)C1CC1C1CC1 | C1CC1C1CO1 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 46.67 |
CC1C(N)S(=O)(=O)N1C=N | CC1C(N)S(=O)(=O)N1C=N | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 163.202 | 36.9799 | -1.08783 | 4 | 2 | 19 | 87.25 |
CC(=C)S(=O)(=O)COC=O | C=C(C)S(=O)(=O)COC=O | false | CCCCC(C)(C)C(C)C | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
CC(=O)C1=C(N)C(=N)SN1 | CC(=O)c1[nH]sc(=N)c1N | false | CC(C)C1CCC(C)C1C | N=c1cc[nH]s1 | 157.198 | 38.9413 | 0.34047 | 4 | 3 | 17 | 82.73 |
O=S1(=O)CC2(CCC2)CN1 | O=S1(=O)CC2(CCC2)CN1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CC2(CCC2)CN1 | 161.226 | 38.0735 | 0.0897 | 2 | 1 | 21 | 46.17 |
CC1C2NC(=S)N(O)C12C | CC1C2NC(=S)N(O)C12C | true | CC1CC2C(C)C2(C)C1C | S=C1NC2CC2N1 | 158.226 | 40.7162 | 0.3427 | 2 | 2 | 20 | 35.5 |
CC(NC(N)=S)=CNC=O | CC(=CNC=O)NC(N)=S | false | CCCCC(C)CC(C)C | 159.214 | 42.8778 | -0.5731 | 2 | 3 | 19 | 67.15 | |
CC1NC(=S)NC1CC#C | C#CCC1NC(=S)NC1C | false | CCCC1CC(C)CC1C | S=C1NCCN1 | 154.238 | 45.5694 | 0.2445 | 1 | 2 | 20 | 24.06 |
CN(C=CCC#N)C(N)=S | CN(C=CCC#N)C(N)=S | true | CCCCCC(C)C(C)C | 155.226 | 43.9184 | 0.58918 | 2 | 1 | 19 | 53.05 | |
CNN=CC1CNS1(=O)=O | CNN=CC1CNS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 163.202 | 38.2622 | -1.5068 | 4 | 2 | 19 | 70.56 |
CC1=NC2=C(SN=C2)N1O | Cc1nc2cnsc2n1O | false | CC1CC2CCCC2C1C | c1nc2cnsc2[nH]1 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
CNC(=O)C1=CSC(O)=C1 | CNC(=O)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.194 | 39.374 | 0.8133 | 3 | 2 | 17 | 49.33 |
CC(O)(CN)CNC(N)=S | CC(O)(CN)CNC(N)=S | true | CCC(C)(C)CCC(C)C | 163.246 | 44.4663 | -1.4707 | 3 | 4 | 23 | 84.3 | |
CC(C1CN1)C1=NN=CS1 | CC(c1nncs1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1nnc(CC2CN2)s1 | 155.226 | 40.1147 | 0.6134 | 4 | 1 | 19 | 47.72 |
CNC(=S)N(N)C(=C)C=C | C=CC(=C)N(N)C(=S)NC | false | CCC(C)C(C)C(C)CC | 157.242 | 47.0211 | 0.3661 | 2 | 2 | 21 | 41.29 | |
CC(OS(=O)(=O)C=C)C=O | C=CS(=O)(=O)OC(C)C=O | false | CCC(C)CC(C)(C)CC | 164.182 | 35.7278 | 0.0637 | 4 | 0 | 18 | 60.44 | |
N=CNC1=C(C=CS1)C#C | C#Cc1ccsc1NC=N | false | CCCC1CCCC1CC | c1ccsc1 | 150.206 | 44.6604 | 1.74837 | 2 | 2 | 16 | 35.88 |
CNCC(=O)C1=NSC=N1 | CNCC(=O)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.198 | 38.1662 | -0.0598 | 5 | 1 | 17 | 54.88 |
O=C1CS(=O)(=O)CC11CN1 | O=C1CS(=O)(=O)CC12CN2 | false | CC1CC(C)(C)CC12CC2 | O=C1CS(=O)(=O)CC12CN2 | 161.182 | 34.3945 | -1.6741 | 4 | 1 | 17 | 73.15 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.