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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(CN)C(N)S(O)(=O)=O | CC(CN)C(N)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 168.218 | 37.7424 | -1.2462 | 4 | 3 | 22 | 106.41 | |
NCCOCC1=CC=NS1 | NCCOCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 158.226 | 40.8244 | 0.6184 | 4 | 1 | 20 | 48.14 |
CC1=CSC(N2CC2)=C1N | Cc1csc(N2CC2)c1N | false | CC1CCC(C2CC2)C1C | c1csc(N2CC2)c1 | 154.238 | 45.6814 | 1.45872 | 3 | 1 | 20 | 29.03 |
CNN1C=CC(Cl)=CC1=O | CNn1ccc(Cl)cc1=O | false | CCC1CCC(C)CC1C | O=c1cccc[nH]1 | 158.588 | 40.9967 | 0.675 | 3 | 1 | 17 | 34.03 |
CCN(C(C)CO)C(N)=S | CCN(C(N)=S)C(C)CO | false | CCC(C)C(CC)C(C)C | 162.258 | 45.7132 | -0.0673 | 2 | 2 | 24 | 49.49 | |
NC1CC2=NSC(CO)=C12 | NC1Cc2nsc(CO)c21 | false | CCC1CCC2CC(C)C12 | c1snc2c1CC2 | 156.21 | 38.6692 | 0.1913 | 4 | 2 | 18 | 59.14 |
CN1CC(CO)N(C)C1=S | CN1CC(CO)N(C)C1=S | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 160.242 | 43.8648 | -0.4906 | 2 | 1 | 22 | 26.71 |
CC12NC1CC1=NSC=C21 | CC12NC1Cc1nscc12 | false | CC12CC1CC1CCCC12 | c1snc2c1C1NC1C2 | 152.222 | 40.0937 | 0.8862 | 3 | 1 | 18 | 34.83 |
CCCCC1=CSC(N)=C1 | CCCCc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.266 | 47.3434 | 2.6729 | 2 | 1 | 23 | 26.02 |
CC1C(=O)NC(=N)S1(=O)=O | CC1C(=O)NC(=N)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | N=C1NC(=O)CS1(=O)=O | 162.17 | 34.2512 | -1.14573 | 4 | 2 | 16 | 87.09 |
CC=C(C=C)C1=NC=CS1 | C=CC(=CC)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
S=C1NCC2=C(COC2)N1 | S=C1NCC2=C(COC2)N1 | true | CC1CCC2CCCC2C1 | S=C1NCC2=C(COC2)N1 | 156.21 | 41.5814 | -0.2516 | 2 | 2 | 18 | 33.29 |
CNC(=S)N1CC=CCO1 | CNC(=S)N1CC=CCO1 | true | CCC(C)C1CCCCC1 | C1=CCONC1 | 158.226 | 43.4557 | 0.2941 | 2 | 1 | 20 | 24.5 |
CCC1CC2=NSC(=N)N12 | CCC1Cc2nsc(=N)n21 | false | CCC1CC2CCC(C)C12 | N=c1snc2n1CC2 | 155.226 | 38.9907 | 0.93127 | 4 | 1 | 19 | 41.67 |
O=CCC#CC1=CN=NS1 | O=CCC#Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 152.178 | 37.468 | 0.4786 | 4 | 0 | 14 | 42.85 |
CC1=NNC(=S)NC1C=O | CC1=NNC(=S)NC1C=O | true | CCC1CC(C)CCC1C | S=C1NCC=NN1 | 157.198 | 41.8304 | -0.5925 | 3 | 2 | 17 | 53.49 |
CC1C(O)S(=O)(=O)CC1=C | C=C1CS(=O)(=O)C(O)C1C | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)C1 | 162.21 | 38.0976 | -0.0745 | 3 | 1 | 20 | 54.37 |
CCN1CCS(=O)(=O)C=C1 | CCN1C=CS(=O)(=O)CC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CNCC1 | 161.226 | 40.1738 | 0.2079 | 3 | 0 | 21 | 37.38 |
NC(=O)C1NC(=S)NC=C1 | NC(=O)C1C=CNC(=S)N1 | false | CC1CCCC(C(C)C)C1 | S=C1NC=CCN1 | 157.198 | 40.9918 | -1.1683 | 2 | 3 | 17 | 67.15 |
CC1=C(SN=C1N)C1CN1 | Cc1c(N)nsc1C1CN1 | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)sn1 | 155.226 | 42.0071 | 0.67802 | 4 | 2 | 19 | 60.85 |
CC(C)CC1=NC(=N)NS1 | CC(C)Cc1nc(=N)[nH]s1 | false | CC(C)CC1CCC(C)C1 | N=c1ncs[nH]1 | 157.242 | 40.8614 | 1.14917 | 3 | 2 | 21 | 52.53 |
OC1=C(Cl)C(CC=C)=CN1 | C=CCc1c[nH]c(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 157.6 | 41.3685 | 2.1022 | 1 | 2 | 18 | 36.02 |
CNC1(C)CN(O)S1(=O)=O | CNC1(C)CN(O)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCN1 | 166.202 | 34.877 | -1.0434 | 4 | 2 | 20 | 69.64 |
N#CC1=CC(=CS1)C1CN1 | N#Cc1cc(C2CN2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CN2)cs1 | 150.206 | 39.7777 | 1.26408 | 3 | 1 | 16 | 45.73 |
NC(=S)N(C=CC#C)N=C | C#CC=CN(N=C)C(N)=S | false | CCCCC(CC)C(C)C | 153.21 | 46.1464 | 0.2945 | 2 | 1 | 17 | 41.62 | |
CNCC1=C(Cl)C=C(N)N1 | CNCc1[nH]c(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.62 | 42.9788 | 0.9697 | 2 | 3 | 20 | 53.84 |
O=C(C#C)N1CCNC1=S | C#CC(=O)N1CCNC1=S | false | CCC(C)C1CCCC1C | S=C1NCCN1 | 154.194 | 41.1467 | -0.6637 | 2 | 1 | 16 | 32.34 |
COC1=C(SC=C1)C(C)O | COc1ccsc1C(C)O | false | CCC1CCCC1C(C)C | c1ccsc1 | 158.222 | 41.5048 | 1.81 | 3 | 1 | 20 | 29.46 |
CNC(=CS(O)(=O)=O)C#C | C#CC(=CS(=O)(=O)O)NC | false | CCC(CC)CC(C)(C)C | 161.182 | 37.5243 | -0.4318 | 3 | 2 | 17 | 66.4 | |
CNC1=C(C=C)C(N)=NS1 | C=Cc1c(N)nsc1NC | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.226 | 46.1641 | 1.41 | 4 | 2 | 19 | 50.94 |
CN1C2CC2C=CNC1=S | CN1C(=S)NC=CC2CC21 | false | CC1CCCC2CC2C1C | S=C1NC=CC2CC2N1 | 154.238 | 44.5317 | 0.7085 | 1 | 1 | 20 | 15.27 |
C#CC1NC1C1=NSC=C1 | C#CC1NC1c1ccsn1 | false | CCC1CC1C1CCCC1 | c1cc(C2CN2)ns1 | 150.206 | 40.6117 | 0.7892 | 3 | 1 | 16 | 34.83 |
O=S1(=O)OC2CCC3C2C13 | O=S1(=O)OC2CCC3C2C31 | false | CC1(C)CC2CCC3C2C31 | O=S1(=O)OC2CCC3C2C31 | 160.194 | 33.7948 | 0.1234 | 3 | 0 | 18 | 43.37 |
O=S1(=O)C2CC2NC1C#N | N#CC1NC2CC2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)CNC2CC21 | 158.182 | 33.6495 | -1.00502 | 4 | 1 | 16 | 69.96 |
CC(C=C)C(C)S(C)(=O)=O | C=CC(C)C(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.254 | 43.6668 | 1.2416 | 2 | 0 | 24 | 34.14 | |
CCC1CS(=O)(=O)N1N=C | C=NN1C(CC)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
C=C1CCNNS(=O)(=O)N1 | C=C1CCNNS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | C=C1CCNNS(=O)(=O)N1 | 163.202 | 36.9509 | -1.1676 | 3 | 3 | 19 | 70.23 |
CC1=C(CO)SN=C1C=O | Cc1c(C=O)nsc1CO | false | CCC1CCC(CC)C1C | c1cnsc1 | 157.194 | 38.1613 | 0.75632 | 4 | 1 | 17 | 50.19 |
CC12CNC1S(=O)(=O)C=C2 | CC12C=CS(=O)(=O)C1NC2 | false | CC1(C)CCC2(C)CCC12 | O=S1(=O)C=CC2CNC21 | 159.21 | 37.9575 | -0.1359 | 3 | 1 | 19 | 46.17 |
CNN(C=C)S(=O)(=O)CO | C=CN(NC)S(=O)(=O)CO | false | CCC(CC)C(C)(C)CC | 166.202 | 37.1013 | -1.1541 | 4 | 2 | 20 | 69.64 | |
CNC1=CSC=C1C(C)N | CNc1cscc1C(C)N | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.254 | 46.4681 | 1.8095 | 3 | 2 | 22 | 38.05 |
CNC1=CC(Cl)=C(O)N=N1 | CNc1cc(Cl)c(O)nn1 | false | CCC1CCC(C)C(C)C1 | c1ccnnc1 | 159.576 | 38.2535 | 0.8773 | 4 | 2 | 16 | 58.04 |
NCC#CC(=O)NC(N)=S | NCC#CC(=O)NC(N)=S | true | CCCCC(C)CC(C)C | 157.198 | 41.7585 | -1.6917 | 3 | 3 | 17 | 81.14 | |
CN(CC1CCO1)C(N)=S | CN(CC1CCO1)C(N)=S | true | CC(C)C(C)CC1CCC1 | C1COC1 | 160.242 | 43.7724 | -0.0493 | 2 | 1 | 22 | 38.49 |
OC1CN2CC(C2)S1(=O)=O | O=S1(=O)C(O)CN2CC1C2 | false | CC1CC2CC(C2)C1(C)C | O=S1(=O)CCN2CC1C2 | 163.198 | 35.1546 | -1.5826 | 4 | 1 | 19 | 57.61 |
CCCN1N=CSC1=NC | CCCn1ncsc1=NC | false | CCCC1CCCC1CC | N=c1[nH]ncs1 | 157.242 | 41.882 | 0.8851 | 4 | 0 | 21 | 30.18 |
CC(O)(CN)C1=CN=NS1 | CC(O)(CN)c1cnns1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 159.214 | 38.5342 | -0.2957 | 5 | 2 | 19 | 72.03 |
O=CC1C2OC2CS1(=O)=O | O=CC1C2OC2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2OC2C1 | 162.166 | 32.2998 | -1.2503 | 4 | 0 | 16 | 63.74 |
CCOC(C)C1=CSN=C1 | CCOC(C)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.238 | 42.155 | 2.2406 | 3 | 0 | 21 | 22.12 |
CC(O)(C=O)C1=CSC=C1 | CC(O)(C=O)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 156.206 | 39.9538 | 1.1545 | 3 | 1 | 18 | 37.3 |
C1NN=C2SC=CN2C=C1 | C1=CN2C=CSC2=NNC1 | false | C1CCC2CCCC2CC1 | C1=CN2C=CSC2=NNC1 | 153.21 | 43.1477 | 0.8943 | 4 | 1 | 17 | 27.63 |
CC1CC(N)C2=C1SN=N2 | CC1CC(N)c2nnsc21 | false | CC1CC(C)C2CCCC12 | C1Cc2nnsc2C1 | 155.226 | 39.8694 | 1.0451 | 4 | 1 | 19 | 51.8 |
NC1=C(Cl)C(NC=N)=CO1 | N=CNc1coc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.576 | 40.5368 | 1.53417 | 3 | 3 | 16 | 75.04 |
OC1CCNC2=NSN=C12 | OC1CCNc2nsnc21 | false | CC1CCCC2CCCC12 | C1CNc2nsnc2C1 | 157.198 | 37.9755 | 0.3871 | 5 | 2 | 17 | 58.04 |
CCN1C=C2SC=NC2=N1 | CCn1cc2scnc2n1 | false | CCC1CC2CCCC2C1 | c1nc2n[nH]cc2s1 | 153.21 | 41.079 | 1.5127 | 4 | 0 | 17 | 30.71 |
CNC1=CN=C(N)C=C1Cl | CNc1cnc(N)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 157.604 | 43.2061 | 1.3589 | 3 | 2 | 18 | 50.94 |
O=C(C1CC1)C1=NSN=N1 | O=C(c1nnsn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1nnsn1)C1CC1 | 155.182 | 34.7585 | 0.5258 | 5 | 0 | 15 | 55.74 |
CC(C)(C)CS(=O)(=O)NO | CC(C)(C)CS(=O)(=O)NO | true | CCC(C)(C)CC(C)(C)C | 167.23 | 38.164 | 0.3411 | 3 | 2 | 23 | 66.4 | |
CC1(COC1)C1=NSC=N1 | CC1(c2ncsn2)COC1 | false | CC1(C2CCCC2)CCC1 | c1nc(C2COC2)ns1 | 156.21 | 38.08 | 0.826 | 4 | 0 | 18 | 35.01 |
CNC1=C(C=NO)C=CS1 | CNc1sccc1C=NO | false | CCCC1CCCC1CC | c1ccsc1 | 156.21 | 43.2462 | 1.5979 | 4 | 2 | 18 | 44.62 |
CC1=CS(=O)(=O)C(=C)C1=O | C=C1C(=O)C(C)=CS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1C(=O)C=CS1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
O=S1(=O)CCCN2CC2C1 | O=S1(=O)CCCN2CC2C1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CCCN2CC2C1 | 161.226 | 38.6318 | -0.5109 | 3 | 0 | 21 | 37.15 |
CN=C1N(C)SC=C1CN | CN=c1c(CN)csn1C | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 157.242 | 42.6684 | 0.0758 | 4 | 1 | 21 | 43.31 |
N=C1CC=C2CNC(=S)N12 | N=C1CC=C2CNC(=S)N12 | true | CC1CCC2CCC(C)C12 | N=C1CC=C2CNC(=S)N12 | 153.21 | 42.8664 | 0.44137 | 2 | 2 | 17 | 39.12 |
CN1C2CC2(NC1=S)C#N | CN1C(=S)NC2(C#N)CC12 | false | CCC12CC(C)C(C)C1C2 | S=C1NC2CC2N1 | 153.21 | 40.2457 | -0.15902 | 2 | 1 | 17 | 39.06 |
CC1NC1C1=CC(Cl)=CO1 | CC1NC1c1cc(Cl)co1 | false | CC1CCC(C2CC2C)C1 | c1coc(C2CN2)c1 | 157.6 | 39.0567 | 1.9658 | 2 | 1 | 18 | 35.08 |
CC(=N)NC1=NSC=C1Cl | CC(=N)Nc1nscc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 175.644 | 44.1474 | 2.20557 | 3 | 2 | 16 | 48.77 |
NCC(=C)C1=C(Cl)C=NS1 | C=C(CN)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 174.656 | 45.2124 | 1.7684 | 3 | 1 | 17 | 38.91 |
CC1(O)CC2=C1NSC2=N | CC1(O)Cc2c1[nH]sc2=N | false | CC1CCC2C1CC2(C)C | N=c1s[nH]c2c1CC2 | 156.21 | 37.7992 | 0.31927 | 3 | 3 | 18 | 59.87 |
OCS(=O)(=O)C1=CCCO1 | O=S(=O)(CO)C1=CCCO1 | false | CCC(C)(C)C1CCCC1 | C1=COCC1 | 164.182 | 34.6576 | -0.3873 | 4 | 1 | 18 | 63.6 |
CCNC1C=NNS1(=O)=O | CCNC1C=NNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=NN1 | 163.202 | 38.0122 | -1.1592 | 4 | 2 | 19 | 70.56 |
CC1=NSC=C1CON=C | C=NOCc1csnc1C | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 41.189 | 1.58372 | 4 | 0 | 18 | 34.48 |
CC(C)(C)NS(=O)(=O)NN | CC(C)(C)NS(=O)(=O)NN | true | CCC(C)(C)CC(C)(C)C | 167.234 | 39.1316 | -0.9174 | 3 | 3 | 23 | 84.22 | |
CC12CC(CCS1(=O)=O)N2 | CC12CC(CCS1(=O)=O)N2 | true | CC1(C)CCC2CC1(C)C2 | O=S1(=O)CCC2CC1N2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
CC(N)C1=CC=NC=C1Cl | CC(N)c1ccncc1Cl | false | CC(C)C1CCCCC1C | c1ccncc1 | 156.616 | 41.8494 | 1.7547 | 2 | 1 | 19 | 38.91 |
NC1(CC1C#C)S(O)(=O)=O | C#CC1CC1(N)S(=O)(=O)O | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 161.182 | 35.407 | -0.8177 | 3 | 2 | 17 | 80.39 |
O=S(=O)(C#N)C#CC1CN1 | N#CS(=O)(=O)C#CC1CN1 | false | CCC(C)(C)CCC1CC1 | C1CN1 | 156.166 | 34.0995 | -1.18502 | 4 | 1 | 14 | 79.87 |
CCN(N=C)C(=S)NOC | C=NN(CC)C(=S)NOC | false | CCCC(C)C(CC)CC | 161.23 | 44.6717 | 0.3598 | 3 | 1 | 21 | 36.86 | |
OCS(=O)(=O)C=CCC=O | O=CCC=CS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 164.182 | 35.8266 | -0.5463 | 4 | 1 | 18 | 71.44 | |
OC1=C2C(=C)CCC2=CS1 | C=C1CCc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | C=C1CCc2cscc21 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
CC=CC=CNS(N)(=O)=O | CC=CC=CNS(N)(=O)=O | true | CCCCCCC(C)(C)C | 162.214 | 40.1969 | -0.1307 | 2 | 2 | 20 | 72.19 | |
COC1=CC(Cl)=CNC1=O | COc1cc(Cl)c[nH]c1=O | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 159.572 | 38.6247 | 1.0369 | 2 | 1 | 16 | 42.09 |
CC1=NC(C)=C(S1)N1CC1 | Cc1nc(C)c(N2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1ncc(N2CC2)s1 | 154.238 | 43.801 | 1.57994 | 3 | 0 | 20 | 15.9 |
COC1OCC2=C1SN=C2 | COC1OCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1COC2 | 157.194 | 36.653 | 1.3183 | 4 | 0 | 17 | 31.35 |
NC1COC2=NSC=C2C1 | NC1COc2nscc2C1 | false | CC1CCC2CCCC2C1 | c1snc2c1CCCO2 | 156.21 | 39.2884 | 0.4053 | 4 | 1 | 18 | 48.14 |
CC(=CC1=CSC=C1)C#C | C#CC(C)=Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 148.23 | 46.803 | 2.7846 | 1 | 0 | 18 | 0 |
CC#CC1=NSC(O)=C1O | CC#Cc1nsc(O)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 155.178 | 37.9956 | 0.9257 | 4 | 2 | 15 | 53.35 |
OC1=CSN=C1C1COC1 | Oc1csnc1C1COC1 | false | CC1CCCC1C1CCC1 | c1cc(C2COC2)ns1 | 157.194 | 37.3388 | 0.9625 | 4 | 1 | 17 | 42.35 |
C=C1CCOS(=O)(=O)OC1 | C=C1CCOS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | C=C1CCOS(=O)(=O)OC1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
CC1=C(C)C2=C(SC=C2)S1 | Cc1sc2sccc2c1C | false | CC1CC2CCCC2C1C | c1cc2ccsc2s1 | 168.286 | 49.176 | 3.57964 | 2 | 0 | 18 | 0 |
NC(C=C)C1=CSC(=O)O1 | C=CC(N)c1csc(=O)o1 | false | CCC(C)C1CCC(C)C1 | O=c1occs1 | 157.194 | 39.9804 | 0.8871 | 4 | 1 | 17 | 56.23 |
NC(=S)NC1C=CCC1=C | C=C1CC=CC1NC(N)=S | false | CC(C)CC1CCCC1C | C=C1CC=CC1 | 154.238 | 46.6061 | 0.7043 | 1 | 2 | 20 | 38.05 |
CC(=O)CC1=CSC(=O)N1 | CC(=O)Cc1csc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.3247 | 0.5679 | 3 | 1 | 17 | 49.93 |
CCC1CN1C1=CSN=C1 | CCC1CN1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1N1CC1 | 154.238 | 43.539 | 1.7417 | 3 | 0 | 20 | 15.9 |
ON1C(C#C)C2CN2C1=S | C#CC1C2CN2C(=S)N1O | false | CCC1C(C)C(C)C2CC12 | S=C1NCC2CN12 | 154.194 | 39.3385 | -0.3379 | 2 | 1 | 16 | 26.48 |
CCC1=CC=C(OC=O)S1 | CCc1ccc(OC=O)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.206 | 40.389 | 1.8457 | 3 | 0 | 18 | 26.3 |
CC1CC1N1SN=CC1=O | CC1CC1n1sncc1=O | false | CC1CCCC1C1CC1C | O=c1cnsn1C1CC1 | 156.21 | 39.192 | 0.8857 | 4 | 0 | 18 | 34.89 |
CCON1SC=CC1=NC | CCOn1sccc1=NC | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 158.226 | 40.917 | 0.5286 | 4 | 0 | 20 | 26.52 |
O=CS(=O)(=O)N1CCC=C1 | O=CS(=O)(=O)N1C=CCC1 | false | CCC(C)(C)C1CCCC1 | C1=CNCC1 | 161.182 | 36.1333 | -0.2742 | 3 | 0 | 17 | 54.45 |
CC1=C2N(NSC2=O)C=C1 | Cc1ccn2[nH]sc(=O)c12 | false | CC1CCC2CCC(C)C12 | O=c1s[nH]n2cccc12 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
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