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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCCCN1N=CSC1=O | NCCCn1ncsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ncs1 | 159.214 | 40.0454 | -0.3464 | 5 | 1 | 19 | 60.91 |
O=S1(=O)CCCC2CN2C1 | O=S1(=O)CCCC2CN2C1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CCCC2CN2C1 | 161.226 | 38.3818 | -0.1633 | 3 | 0 | 21 | 37.15 |
NN=CNCC1=CC=CS1 | NN=CNCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.226 | 43.8381 | 0.7397 | 3 | 2 | 19 | 50.41 |
NCCC(O)C1=NC=NS1 | NCCC(O)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 159.214 | 38.5402 | -0.0797 | 5 | 2 | 19 | 72.03 |
O=S1(=O)CNCCC1C#C | C#CC1CCNCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CCCNC1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 46.17 |
CC1=CCNC(=S)NC=N1 | CC1=CCNC(=S)NC=N1 | true | CC1CCCC(C)CCC1 | S=C1NC=NC=CCN1 | 155.226 | 45.9854 | 0.3962 | 2 | 2 | 19 | 36.42 |
NC1=C(CC2CN2)C=CS1 | Nc1sccc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CN2)cs1 | 154.238 | 44.2261 | 0.8446 | 3 | 2 | 20 | 47.96 |
CCC1=CCNNC(=S)N1 | CCC1=CCNNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CCNN1 | 157.242 | 45.2461 | 0.2626 | 2 | 3 | 21 | 36.09 |
OC1=C(CC2CO2)C=NS1 | Oc1sncc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1nscc1CC1CO1 | 157.194 | 37.2228 | 0.79 | 4 | 1 | 17 | 45.65 |
COCC1NC(=S)N2CC12 | COCC1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | S=C1NCC2CN12 | 158.226 | 41.8917 | -0.4263 | 2 | 1 | 20 | 24.27 |
N=C1C=CC2CNC(=S)N12 | N=C1C=CC2CNC(=S)N12 | true | CC1CCC2CCC(C)C12 | N=C1C=CC2CNC(=S)N12 | 153.21 | 43.0944 | 0.09217 | 2 | 2 | 17 | 39.12 |
ON1C(CNS1(=O)=O)C=C | C=CC1CNS(=O)(=O)N1O | false | CCC1CCC(C)(C)C1C | O=S1(=O)NCCN1 | 164.186 | 34.533 | -0.9198 | 3 | 2 | 18 | 69.64 |
O=S1(=O)CCCCC2OC12 | O=S1(=O)CCCCC2OC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCCCC2OC21 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 46.67 |
CC1=C(Cl)C=C(C=O)N1O | Cc1c(Cl)cc(C=O)n1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.572 | 36.751 | 1.49972 | 3 | 1 | 16 | 42.23 |
NCC1=CSC2=C1N=CN2 | NCc1csc2[nH]cnc12 | false | CCC1CCC2CCCC12 | c1nc2ccsc2[nH]1 | 153.21 | 41.8621 | 1.0831 | 3 | 2 | 17 | 54.7 |
NC1CC(=C)C2=C1C=NS2 | C=C1CC(N)c2cnsc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2cnsc21 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
CNNS(=O)(=O)C(C)CN | CNNS(=O)(=O)C(C)CN | true | CCCC(C)(C)C(C)CC | 167.234 | 39.6316 | -1.6126 | 4 | 3 | 23 | 84.22 | |
CC1=C2OC(=O)SN2C=C1 | Cc1ccn2sc(=O)oc12 | false | CC1CC2CCC(C)C2C1 | O=c1oc2cccn2s1 | 155.178 | 38.547 | 1.26242 | 4 | 0 | 15 | 34.62 |
ClC1=C2N(C=CC2=C)C=C1 | C=c1ccn2ccc(Cl)c12 | false | CC1CCC2CCC(C)C12 | C=c1ccn2cccc12 | 151.596 | 43.147 | 1.7219 | 1 | 0 | 16 | 4.41 |
OCCCC1=CNC(=O)S1 | O=c1[nH]cc(CCCO)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.3465 | 0.3613 | 3 | 2 | 19 | 53.09 |
CC1(CNS1(=O)=O)C1CN1 | CC1(C2CN2)CNS1(=O)=O | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)NCC1C1CN1 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 68.11 |
CC(=CC1=CN=CS1)C#N | CC(C#N)=Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
CC(C)C(C)(O)S(C)(=O)=O | CC(C)C(C)(O)S(C)(=O)=O | true | CC(C)C(C)(C)C(C)(C)C | 166.242 | 40.3056 | 0.3955 | 3 | 1 | 24 | 54.37 | |
NC1=C(SC=N1)C#CC#N | N#CC#Cc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 149.178 | 39.0174 | 0.60038 | 4 | 1 | 13 | 62.7 |
CCC1=C(O)SC(OC)=N1 | CCc1nc(OC)sc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.21 | 39.7088 | 1.4197 | 4 | 1 | 19 | 42.35 |
CNCS(=O)(=O)C(=O)C#C | C#CC(=O)S(=O)(=O)CNC | false | CCCC(C)(C)C(C)CC | 161.182 | 36.6865 | -1.2621 | 4 | 1 | 17 | 63.24 | |
NCC(O)C1=C(N)SC=C1 | NCC(O)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 158.226 | 42.7456 | 0.3224 | 4 | 3 | 20 | 72.27 |
CC1=CC2=C(SN=C2)C1O | CC1=Cc2cnsc2C1O | false | CC1CC2CCCC2C1C | C1=Cc2cnsc2C1 | 153.206 | 40.7248 | 1.5934 | 3 | 1 | 17 | 33.12 |
CS(=O)(=O)C1=CC2OC2C1 | CS(=O)(=O)C1=CC2OC2C1 | true | CC(C)(C)C1CC2CC2C1 | C1=CC2OC2C1 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
NN1CS(=O)(=O)N=C1C#C | C#CC1=NS(=O)(=O)CN1N | false | CCC1CC(C)(C)CC1C | O=S1(=O)CNC=N1 | 159.17 | 36.0812 | -1.5053 | 4 | 1 | 15 | 75.76 |
CCS(=O)(=O)C(=O)CNC | CCS(=O)(=O)C(=O)CNC | true | CCCC(C)C(C)(C)CC | 165.214 | 38.3945 | -0.8329 | 4 | 1 | 21 | 63.24 | |
CC1=NC(C2CC2)=C(N)S1 | Cc1nc(C2CC2)c(N)s1 | false | CC1CC(C)C(C2CC2)C1 | c1nc(C2CC2)cs1 | 154.238 | 43.2384 | 1.91112 | 3 | 1 | 20 | 38.91 |
CNC1=CSC(N)=C1CO | CNc1csc(N)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 158.226 | 44.2009 | 0.8643 | 4 | 3 | 20 | 58.28 |
NS(=O)(=O)C#CC#CC=C | C=CC#CC#CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 155.178 | 38.8562 | -0.5748 | 2 | 1 | 15 | 60.16 | |
CCC1=CC(Cl)=C(NC)S1 | CCc1cc(Cl)c(NC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 175.684 | 48.2537 | 3.0056 | 2 | 1 | 20 | 12.03 |
CN(C)C(=S)N(C)CC=O | CN(C)C(=S)N(C)CC=O | true | CCCC(C)C(C)C(C)C | 160.242 | 44.979 | -0.0364 | 2 | 0 | 22 | 23.55 | |
C=CC1=NSC=C1NC=N | C=Cc1nscc1NC=N | false | CCCC1CCCC1CC | c1cnsc1 | 153.21 | 44.6114 | 1.80507 | 3 | 2 | 17 | 48.77 |
CC(C=C)N(O)C(=S)NN | C=CC(C)N(O)C(=S)NN | false | CCC(C)C(C)C(C)CC | 161.23 | 43.2056 | 0.0003 | 3 | 3 | 21 | 61.52 | |
CC1N(C=CC1=C)C(N)=S | C=C1C=CN(C(N)=S)C1C | false | CC(C)C1CCC(C)C1C | C=C1C=CNC1 | 154.238 | 46.3664 | 1.004 | 1 | 1 | 20 | 29.26 |
CN(C)NC(=S)NCC#C | C#CCNC(=S)NN(C)C | false | CCCCC(C)CC(C)C | 157.242 | 46.2564 | -0.4397 | 2 | 2 | 21 | 27.3 | |
CCC(C)(C)CS(N)(=O)=O | CCC(C)(C)CS(N)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 165.258 | 42.0462 | 0.7111 | 2 | 1 | 25 | 60.16 | |
N=C1NC(=S)NC1C1CO1 | N=C1NC(=S)NC1C1CO1 | true | CC1CC(C)C(C2CC2)C1 | N=C1NC(=S)NC1C1CO1 | 157.198 | 40.1241 | -0.79123 | 3 | 3 | 17 | 60.44 |
CC1=NSC(O)=C1N1CC1 | Cc1nsc(O)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1nscc1N1CC1 | 156.21 | 40.7288 | 0.97712 | 4 | 1 | 18 | 36.13 |
NCC(C#C)C1=CSN=C1 | C#CC(CN)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 152.222 | 42.7424 | 0.8186 | 3 | 1 | 18 | 38.91 |
CC1N2CCC(C2)S1(=O)=O | CC1N2CCC(C2)S1(=O)=O | true | CC1C2CCC(C2)C1(C)C | O=S1(=O)CN2CCC1C2 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
CN(O)C(=S)NN=CC=C | C=CC=NNC(=S)N(C)O | false | CCCCCC(C)C(C)C | 159.214 | 43.9722 | 0.3537 | 3 | 2 | 19 | 47.86 | |
CC(C)=CN(O)S(C)(=O)=O | CC(C)=CN(O)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 165.214 | 37.9003 | 0.5609 | 3 | 1 | 21 | 57.61 | |
CNCC1=CC=CS1(=O)=O | CNCC1=CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CC=C1 | 159.21 | 40.0695 | 0.0318 | 3 | 1 | 19 | 46.17 |
CCC1C(C)C1NC(N)=S | CCC1C(C)C1NC(N)=S | true | CCC1C(C)C1CC(C)C | C1CC1 | 158.27 | 46.6541 | 0.8641 | 1 | 2 | 24 | 38.05 |
CCCC1=CN(O)C=C1Cl | CCCc1cn(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.616 | 40.6215 | 2.3313 | 2 | 1 | 20 | 25.16 |
NC(=S)NC=NCCC=O | NC(=S)NC=NCCC=O | true | CCCCCCCC(C)C | 159.214 | 43.9611 | -0.5631 | 3 | 2 | 19 | 67.48 | |
CN(C=N)C1=NOC=C1Cl | CN(C=N)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 159.576 | 38.6997 | 1.37127 | 3 | 1 | 16 | 53.12 |
CC(C)N(C)NS(C)(=O)=O | CC(C)N(C)NS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 166.246 | 40.8785 | -0.2092 | 3 | 1 | 24 | 49.41 | |
CC=CC(O)CNC(N)=S | CC=CC(O)CNC(N)=S | true | CCCC(C)CCC(C)C | 160.242 | 45.6089 | -0.2434 | 2 | 3 | 22 | 58.28 | |
ClC1=CC=NC2=C1C=CN2 | Clc1ccnc2[nH]ccc12 | false | CC1CCCC2CCCC12 | c1cnc2[nH]ccc2c1 | 152.584 | 41.1037 | 2.2163 | 1 | 1 | 15 | 28.68 |
CCOC=CC1=CN=NS1 | CCOC=Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 40.569 | 1.5453 | 4 | 0 | 18 | 35.01 |
CN1CC2CC2NNC1=S | CN1CC2CC2NNC1=S | true | CC1CCC2CC2CC1C | S=C1NCC2CC2NN1 | 157.242 | 43.3944 | -0.3006 | 2 | 2 | 21 | 27.3 |
CCC(=O)NS(=O)(=O)CC | CCC(=O)NS(=O)(=O)CC | true | CCC(C)CC(C)(C)CC | 165.214 | 37.8945 | -0.1377 | 3 | 1 | 21 | 63.24 | |
CCC1=NC(CC#N)=NS1 | CCc1nc(CC#N)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 153.21 | 38.604 | 1.16658 | 4 | 0 | 17 | 49.57 |
CCC1=C(CN)SN=C1C | CCc1c(C)nsc1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 156.254 | 44.1204 | 1.47262 | 3 | 1 | 22 | 38.91 |
O=S1(=O)CC2(CC=CC2)N1 | O=S1(=O)CC2(CC=CC2)N1 | true | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(CC=CC2)N1 | 159.21 | 38.0275 | 0.0082 | 2 | 1 | 19 | 46.17 |
OC1=CC(Cl)=C2NN=CN12 | Oc1cc(Cl)c2[nH]ncn12 | false | CC1CC(C)C2CCCC12 | c1cc2[nH]ncn2c1 | 157.56 | 36.2175 | 1.0214 | 3 | 2 | 14 | 53.32 |
CNN=CC1=NSC(C)=C1 | CNN=Cc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.226 | 43.5047 | 1.00482 | 4 | 1 | 19 | 37.28 |
COCS(=O)(=O)C=CC#N | COCS(=O)(=O)C=CC#N | true | CCCCC(C)(C)CCC | 161.182 | 35.5488 | 0.04238 | 4 | 0 | 17 | 67.16 | |
CC=CS(=O)(=O)C#CCO | CC=CS(=O)(=O)C#CCO | true | CCCCC(C)(C)CCC | 160.194 | 38.5956 | -0.112 | 3 | 1 | 18 | 54.37 | |
CC1=CC=CC(=O)C=C1Cl | Cc1cccc(=O)cc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1cccccc1 | 154.596 | 42.459 | 2.00862 | 1 | 0 | 17 | 17.07 |
NC(=O)NC1=C(N)SC=C1 | NC(=O)Nc1ccsc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.198 | 41.9375 | 0.8209 | 3 | 3 | 17 | 81.14 |
CCNCC1=CSC(=O)N1 | CCNCc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.3204 | 0.5459 | 3 | 2 | 20 | 44.89 |
CC1=C(NC2CC2)N=NS1 | Cc1snnc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1snnc1NC1CC1 | 155.226 | 41.2907 | 1.42082 | 4 | 1 | 19 | 37.81 |
CC1CC2=C(C1)C=C(C)S2 | Cc1cc2c(s1)CC(C)C2 | false | CC1CC2CC(C)CC2C1 | c1cc2c(s1)CCC2 | 152.262 | 45.628 | 2.79122 | 1 | 0 | 22 | 0 |
CCC1=CC(Cl)=C(S1)C#N | CCc1cc(Cl)c(C#N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 171.652 | 43.422 | 2.83558 | 2 | 0 | 16 | 23.79 |
CC(C)C1=NNC(=S)NO1 | CC(C)C1=NNC(=S)NO1 | true | CC1CCC(C(C)C)CC1 | S=C1NN=CON1 | 159.214 | 42.2274 | 0.3652 | 3 | 2 | 19 | 45.65 |
CC(CO)NC1=NSC=C1 | CC(CO)Nc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 158.226 | 42.2845 | 0.9358 | 4 | 2 | 20 | 45.15 |
OCC1=C2OCCC2=NS1 | OCc1snc2c1OCC2 | false | CCC1CCC2CCCC12 | c1snc2c1OCC2 | 157.194 | 37.2358 | 0.5703 | 4 | 1 | 17 | 42.35 |
COC=CC1=NN=C(C)S1 | COC=Cc1nnc(C)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 156.21 | 40.689 | 1.46362 | 4 | 0 | 18 | 35.01 |
CC1(CCC1)C1=CSC=N1 | CC1(c2cscn2)CCC1 | false | CC1(C2CCCC2)CCC1 | c1nc(C2CCC2)cs1 | 153.25 | 43.317 | 2.5847 | 2 | 0 | 21 | 12.89 |
ClC1=C2C3CC3CN2C=C1 | Clc1ccn2c1C1CC1C2 | false | CC1CCC2CC3CC3C12 | c1cc2n(c1)CC1CC21 | 153.612 | 40.29 | 2.2586 | 1 | 0 | 18 | 4.93 |
NC1=CC=C(S1)C1(O)CC1 | Nc1ccc(C2(O)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)c1 | 155.222 | 41.8622 | 1.3117 | 3 | 2 | 19 | 46.25 |
COC1=CSC2=C1CNC2 | COc1csc2c1CNC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CNC2 | 155.222 | 41.4147 | 1.3599 | 3 | 1 | 19 | 21.26 |
OC1C=NNC(=S)N2CC12 | OC1C=NNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | S=C1NN=CCC2CN12 | 157.198 | 40.7265 | -1.0946 | 3 | 2 | 17 | 47.63 |
O=CNCC1CCS1(=O)=O | O=CNCC1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 163.198 | 36.2585 | -1.0805 | 3 | 1 | 19 | 63.24 |
NCC1=C(O)C(=CS1)C#C | C#Cc1csc(CN)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.206 | 41.8102 | 0.8937 | 3 | 2 | 17 | 46.25 |
OC1CC2CS(=O)(=O)NC12 | O=S1(=O)CC2CC(O)C2N1 | false | CC1CC2CC(C)(C)CC12 | O=S1(=O)CC2CCC2N1 | 163.198 | 34.8243 | -1.3312 | 3 | 2 | 19 | 66.4 |
NC=CS(=O)(=O)C#CC=C | C=CC#CS(=O)(=O)C=CN | false | CCCCC(C)(C)CCC | 157.194 | 40.2202 | -0.022 | 3 | 1 | 17 | 60.16 | |
C=CC1=CS(=O)(=O)C2CC12 | C=CC1=CS(=O)(=O)C2CC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2CC21 | 156.206 | 39.0948 | 0.8732 | 2 | 0 | 18 | 34.14 |
NC1=CNC2=C1SC(=O)N2 | Nc1c[nH]c2[nH]c(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2[nH]ccc2s1 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
CC=CCS(=O)(=O)N(C)O | CC=CCS(=O)(=O)N(C)O | true | CCCCC(C)(C)C(C)C | 165.214 | 38.1503 | 0.2133 | 3 | 1 | 21 | 57.61 | |
ClC1=C(CNN=C)ON=C1 | C=NNCc1oncc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 159.576 | 37.9017 | 1.0332 | 4 | 1 | 16 | 50.42 |
CCC1=NS(=O)(=O)C=C1N | CCC1=NS(=O)(=O)C=C1N | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 160.198 | 38.9162 | -0.0191 | 3 | 1 | 18 | 72.52 |
C1OC2=C(SC=N2)C2NC12 | c1nc2c(s1)C1NC1CO2 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)C1NC1CO2 | 154.194 | 37.2737 | 0.5484 | 4 | 1 | 16 | 44.06 |
O=S1(=O)C=CN2N=CN=C12 | O=S1(=O)C=Cn2ncnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cn2ncnc21 | 157.154 | 32.5378 | -0.5064 | 5 | 0 | 13 | 64.85 |
CN=CNS(=O)(=O)N1CC1 | CN=CNS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 163.202 | 38.0445 | -1.2055 | 3 | 1 | 19 | 61.54 |
CON=C1SC=NN1C=C | C=Cn1ncsc1=NOC | false | CCCC1CCCC1CC | N=c1[nH]ncs1 | 157.198 | 39.063 | 0.5072 | 5 | 0 | 17 | 39.41 |
CC1CN(C(=S)NN)C1=O | CC1CN(C(=S)NN)C1=O | true | CCC(C)C1CC(C)C1C | O=C1CCN1 | 159.214 | 40.7981 | -0.7871 | 3 | 2 | 19 | 58.36 |
NC1=CSC(=C1)C1COC1 | Nc1csc(C2COC2)c1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2COC2)c1 | 155.222 | 42.2914 | 1.4441 | 3 | 1 | 19 | 35.25 |
CC1=CS(=O)(=O)C=NC1=N | CC1=CS(=O)(=O)C=NC1=N | true | CC1CCC(C)(C)CC1C | N=C1C=CS(=O)(=O)C=N1 | 158.182 | 38.8955 | 0.32417 | 3 | 1 | 16 | 70.35 |
CC=C1CC(C)NS1(=O)=O | CC=C1CC(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1CCNS1(=O)=O | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CC1(CS(=O)(=O)C1)C1CC1 | CC1(C2CC2)CS(=O)(=O)C1 | false | CC1(C)CC(C)(C2CC2)C1 | O=S1(=O)CC(C2CC2)C1 | 160.238 | 39.4848 | 0.8311 | 2 | 0 | 22 | 34.14 |
S=C1NCCNCCON1 | S=C1NCCNCCON1 | true | CC1CCCCCCCC1 | S=C1NCCNCCON1 | 161.23 | 42.5581 | -1.0147 | 3 | 3 | 21 | 45.32 |
C=C1CCC2=NSC=C2C1 | C=C1CCc2nscc2C1 | false | CC1CCC2CCCC2C1 | C=C1CCc2nscc2C1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
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