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=CN=NC(C)=C1Cl | CCc1cnnc(C)c1Cl | false | CCC1CCCC(C)C1C | c1ccnnc1 | 156.616 | 41.157 | 2.00082 | 2 | 0 | 19 | 25.78 |
CNC1=C(C=C(N)S1)C#N | CNc1sc(N)cc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.21 | 42.9931 | 1.24368 | 4 | 2 | 17 | 61.84 |
O=CC1CC2=C1NSC2=O | O=CC1Cc2c1[nH]sc2=O | false | CCC1CC2C(C)CCC12 | O=c1s[nH]c2c1CC2 | 155.178 | 37.4487 | 0.275 | 3 | 1 | 15 | 49.93 |
O=C1CS(=O)(=O)CC1C#N | N#CC1CS(=O)(=O)CC1=O | false | CCC1CC(C)(C)CC1C | O=C1CCS(=O)(=O)C1 | 159.166 | 32.7638 | -0.87632 | 4 | 0 | 15 | 75 |
NC1C(O)C1C1=CSN=C1 | NC1C(O)C1c1cnsc1 | false | CC1C(C)C1C1CCCC1 | c1nscc1C1CC1 | 156.21 | 38.8372 | -0.0715 | 4 | 2 | 18 | 59.14 |
CON1C(C)=NCS1(=O)=O | CON1C(C)=NCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CN=CN1 | 164.186 | 35.7438 | -0.4309 | 4 | 0 | 18 | 58.97 |
CC1=CNC(=S)NCCC1 | CC1=CNC(=S)NCCC1 | true | CC1CCCCC(C)CC1 | S=C1NC=CCCCN1 | 156.254 | 46.7274 | 1.1481 | 1 | 2 | 22 | 24.06 |
CC=C(C#C)C1=CC=CS1 | C#CC(=CC)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 148.23 | 46.803 | 2.7846 | 1 | 0 | 18 | 0 |
COC1=CS(=O)(=O)N(C)C1 | COC1=CS(=O)(=O)N(C)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCN1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
CS(=O)(=O)C1=CC=C(N)O1 | CS(=O)(=O)c1ccc(N)o1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 161.182 | 36.2302 | 0.2653 | 4 | 1 | 17 | 73.3 |
C=CS(=O)(=O)OCCC=O | C=CS(=O)(=O)OCCC=O | true | CCCCCC(C)(C)CC | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
OC1CN(C1)C1=CN=NS1 | OC1CN(c2cnns2)C1 | false | CC1CC(C2CCCC2)C1 | c1nnsc1N1CCC1 | 157.198 | 38.1288 | -0.281 | 5 | 1 | 17 | 49.25 |
C=NN1CCCCS1(=O)=O | C=NN1CCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCN1 | 162.214 | 39.2758 | 0.0276 | 3 | 0 | 20 | 49.74 |
N=CN1CS(=O)(=O)C=CN1 | N=CN1CS(=O)(=O)C=CN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CNNC1 | 161.186 | 36.6852 | -0.74283 | 4 | 2 | 17 | 73.26 |
CC1NCC2=C1C(=O)NS2 | CC1NCc2s[nH]c(=O)c21 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2c1CNC2 | 156.21 | 40.1944 | 0.6006 | 3 | 2 | 18 | 44.89 |
S=C1NCCC#CCCN1 | S=C1NCCC#CCCN1 | true | CC1CCCCCCCC1 | S=C1NCCC#CCCN1 | 154.238 | 45.6134 | 0.2477 | 1 | 2 | 20 | 24.06 |
NC1=CC2=C(S1)C=CN2O | Nc1cc2c(ccn2O)s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 154.194 | 41.4119 | 1.5223 | 4 | 2 | 16 | 51.18 |
CC#CC1=C(O)SC(=N)N1 | CC#Cc1[nH]c(=N)sc1O | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 154.194 | 38.7412 | 0.63267 | 3 | 3 | 16 | 59.87 |
NC1CC1CC1=CSN=N1 | NC1CC1Cc1csnn1 | false | CC1CC1CC1CCCC1 | c1snnc1CC1CC1 | 155.226 | 39.6954 | 0.4278 | 4 | 1 | 19 | 51.8 |
NN1C=NC2=C1C(O)=CS2 | Nn1cnc2scc(O)c21 | false | CC1CCC2CCC(C)C12 | c1nc2sccc2[nH]1 | 155.182 | 39.4252 | 0.5172 | 5 | 2 | 15 | 64.07 |
NN1C=CC(=O)C(Cl)=C1N | Nc1c(Cl)c(=O)ccn1N | false | CC1CCC(C)C(C)C1C | O=c1cc[nH]cc1 | 159.576 | 40.2748 | -0.2023 | 4 | 2 | 16 | 74.04 |
CCNC1=C(CN)N=CS1 | CCNc1scnc1CN | false | CCCC1CCCC1CC | c1cscn1 | 157.242 | 44.1691 | 1.0336 | 4 | 2 | 21 | 50.94 |
CNC(=S)N1CC(=O)N=C1 | CNC(=S)N1C=NC(=O)C1 | false | CCC(C)C1CCC(C)C1 | O=C1CNC=N1 | 157.198 | 41.8627 | -0.6388 | 2 | 1 | 17 | 44.7 |
O=CC1C2N1C=CS2(=O)=O | O=CC1C2N1C=CS2(=O)=O | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)C=CN2CC21 | 159.166 | 33.5388 | -0.9048 | 4 | 0 | 15 | 54.22 |
CC(=O)CCC1=CN=NS1 | CC(=O)CCc1cnns1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 156.21 | 38.911 | 1.0597 | 4 | 0 | 18 | 42.85 |
CNCC1=C(C=C)C=NS1 | C=Cc1cnsc1CNC | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 44.9687 | 1.5055 | 3 | 1 | 20 | 24.92 |
OCCNC1=NNC=C1Cl | OCCNc1n[nH]cc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 161.592 | 39.1732 | 0.4673 | 3 | 3 | 18 | 60.94 |
CCC(N)C1=C(O)C=NS1 | CCC(N)c1sncc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 40.9982 | 1.2585 | 4 | 2 | 20 | 59.14 |
CCC1=NC2=CSN=C2N1 | CCc1nc2csnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2csnc2[nH]1 | 153.21 | 41.1437 | 1.5818 | 3 | 1 | 17 | 41.57 |
CC1C2COS(=O)(=O)CN12 | CC1C2COS(=O)(=O)CN12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)CN2CC2CO1 | 163.198 | 34.8278 | -0.6234 | 4 | 0 | 19 | 46.38 |
CNN=C1OC(C)=C(C)S1 | CNN=c1oc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1occs1 | 158.226 | 40.6817 | 0.99304 | 4 | 1 | 20 | 37.53 |
C=CN1C=C(SC1=N)C#N | C=Cn1cc(C#N)sc1=N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 151.194 | 39.2657 | 1.00125 | 4 | 1 | 15 | 52.57 |
C=CC(C=O)C1=CSN=N1 | C=CC(C=O)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 154.194 | 38.911 | 1.0066 | 4 | 0 | 16 | 42.85 |
CC1(CC=C)CS(=O)(=O)C1 | C=CCC1(C)CS(=O)(=O)C1 | false | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
NC(=N)C(=C)S(=O)(=O)C#N | C=C(C(=N)N)S(=O)(=O)C#N | false | CCC(C)(C)C(C)C(C)C | 159.17 | 35.5869 | -0.66805 | 4 | 2 | 15 | 107.8 | |
CON(C)S(=O)(=O)CC#C | C#CCS(=O)(=O)N(C)OC | false | CCCC(C)(C)C(C)CC | 163.198 | 37.3918 | -0.5574 | 3 | 0 | 19 | 46.61 | |
CCOC1=C(N)C(N)=NS1 | CCOc1snc(N)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 159.214 | 42.1078 | 0.7062 | 5 | 2 | 19 | 74.16 |
NS(=O)(=O)C1CCN1C=O | NS(=O)(=O)C1CCN1C=O | true | CCC1CCC1C(C)(C)C | C1CNC1 | 164.186 | 34.2822 | -1.5369 | 3 | 1 | 18 | 80.47 |
CCN(CC#N)S(C)(=O)=O | CCN(CC#N)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 162.214 | 37.7038 | -0.20852 | 3 | 0 | 20 | 61.17 | |
CNS(=O)(=O)CNCCN | CNS(=O)(=O)CNCCN | true | CCCCCC(C)(C)CC | 167.234 | 39.9036 | -1.9586 | 4 | 3 | 23 | 84.22 | |
NCC=CNS(=O)(=O)C=C | C=CS(=O)(=O)NC=CCN | false | CCCCCC(C)(C)CC | 162.214 | 40.4469 | -0.4783 | 3 | 2 | 20 | 72.19 | |
CC1=C(Cl)C2=C(CCO2)N1 | Cc1[nH]c2c(c1Cl)OCC2 | false | CC1CC2CCCC2C1C | c1cc2c([nH]1)CCO2 | 157.6 | 39.7387 | 1.91142 | 1 | 1 | 18 | 25.02 |
CC1=C2C(CN)CC2=CS1 | Cc1scc2c1C(CN)C2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CC2 | 153.25 | 44.5554 | 1.65492 | 2 | 1 | 21 | 26.02 |
CC(C)CC1=NSC(O)=C1 | CC(C)Cc1cc(O)sn1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 157.238 | 42.3208 | 2.0472 | 3 | 1 | 21 | 33.12 |
O=CC1C=CCNS1(=O)=O | O=CC1C=CCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 161.182 | 35.9145 | -0.9569 | 3 | 1 | 17 | 63.24 |
ClC1=CN=CN=C1NC=C | C=CNc1ncncc1Cl | false | CCCC1CCCCC1C | c1cncnc1 | 155.588 | 40.8617 | 1.6854 | 3 | 1 | 16 | 37.81 |
O=S1(=O)CC2CNC2C=C1 | O=S1(=O)C=CC2NCC2C1 | false | CC1(C)CCC2CCC2C1 | O=S1(=O)C=CC2NCC2C1 | 159.21 | 38.2075 | -0.4835 | 3 | 1 | 19 | 46.17 |
NN1C(=S)NC(=O)C11CC1 | NN1C(=S)NC(=O)C12CC2 | false | CC1CC(C)C2(CC2)C1C | O=C1NC(=S)NC12CC2 | 157.198 | 38.7321 | -0.8906 | 3 | 2 | 17 | 58.36 |
CC(N)C1(CN1)S(N)(=O)=O | CC(N)C1(S(N)(=O)=O)CN1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CN1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 108.12 |
CNC1=CC(O)=C(CO)S1 | CNc1cc(O)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 159.21 | 41.4533 | 0.9877 | 4 | 3 | 19 | 52.49 |
CC(C)CCC1=NSN=C1 | CC(C)CCc1cnsn1 | false | CC(C)CCC1CCCC1 | c1cnsn1 | 156.254 | 43.068 | 2.1267 | 3 | 0 | 22 | 25.78 |
CC1COCS(=O)(=O)OC1 | CC1COCS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)COCCCO1 | 166.198 | 34.8548 | -0.0434 | 4 | 0 | 20 | 52.6 |
OS(=O)(=O)C=COCC#C | C#CCOC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 162.166 | 35.4736 | -0.0048 | 3 | 1 | 16 | 63.6 | |
C=C(C#N)C1=NNC(=N)S1 | C=C(C#N)c1n[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ncs1 | 152.182 | 36.9664 | 0.48745 | 4 | 2 | 14 | 76.32 |
CC1(CC1CO)S(O)(=O)=O | CC1(S(=O)(=O)O)CC1CO | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 166.198 | 35.1464 | -0.3549 | 3 | 2 | 20 | 74.6 |
CNN(CC1CC1)C(N)=S | CNN(CC1CC1)C(N)=S | true | CCC(CC1CC1)C(C)C | C1CC1 | 159.258 | 45.2751 | 0.0764 | 2 | 2 | 23 | 41.29 |
CC(=O)S(=O)(=O)CN=CN | CC(=O)S(=O)(=O)CN=CN | true | CCCCC(C)(C)C(C)C | 164.186 | 37.1472 | -1.1078 | 4 | 1 | 18 | 89.59 | |
COC(C)C1=C(N)SC=N1 | COC(C)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 158.226 | 41.9504 | 1.4327 | 4 | 1 | 20 | 48.14 |
OC1=CC(=CS1)C#CC#C | C#CC#Cc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 148.186 | 41.6948 | 1.4384 | 2 | 1 | 14 | 20.23 |
CC1C=CCN1S(N)(=O)=O | CC1C=CCN1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CCNC1 | 162.214 | 38.4152 | -0.5498 | 2 | 1 | 20 | 63.4 |
CN1CC(C)=NN(C)C1=S | CC1=NN(C)C(=S)N(C)C1 | false | CC1CC(C)C(C)C(C)C1 | S=C1NCC=NN1 | 157.242 | 46.1 | 0.5244 | 2 | 0 | 21 | 18.84 |
CC1C=CN(C=C)S1(=O)=O | C=CN1C=CC(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 159.21 | 39.5578 | 0.6775 | 2 | 0 | 19 | 37.38 |
CCC(C)C1=NNC(=N)S1 | CCC(C)c1n[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ncs1 | 157.242 | 41.0254 | 1.46417 | 3 | 2 | 21 | 52.53 |
CCCC(=O)CS(N)(=O)=O | CCCC(=O)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.214 | 37.8892 | -0.3559 | 3 | 1 | 21 | 77.23 | |
CC1CC2=NSC=C2CO1 | CC1Cc2nscc2CO1 | false | CC1CCC2CCCC2C1 | c1snc2c1COCC2 | 155.222 | 40.069 | 1.6043 | 3 | 0 | 19 | 22.12 |
CC(=O)N1C=C(Cl)C(C)=N1 | CC(=O)n1cc(Cl)c(C)n1 | false | CC(C)C1CC(C)C(C)C1 | c1cn[nH]c1 | 158.588 | 38.2745 | 1.50502 | 3 | 0 | 17 | 34.89 |
CCC1CN1C1=NC=CS1 | CCC1CN1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(N2CC2)n1 | 154.238 | 43.539 | 1.7417 | 3 | 0 | 20 | 15.9 |
COCC(=C)NS(C)(=O)=O | C=C(COC)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 165.214 | 38.9955 | -0.3043 | 3 | 1 | 21 | 55.4 | |
O=S1(=O)CN=CNC=CO1 | O=S1(=O)CN=CNC=CO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CN=CNC=CO1 | 162.17 | 35.6395 | -0.607 | 5 | 1 | 16 | 67.76 |
CC#CC(=C)NC(=S)NN | C=C(C#CC)NC(=S)NN | false | CCCC(C)CC(C)CC | 155.226 | 45.6468 | -0.1388 | 2 | 3 | 19 | 50.08 | |
C(NC1=CSC=C1)C1CO1 | c1cc(NCC2CO2)cs1 | false | C1CCC(CCC2CC2)C1 | c1cc(NCC2CO2)cs1 | 155.222 | 42.5487 | 1.5588 | 3 | 1 | 19 | 24.56 |
N=CN1OS(=O)(=O)C2CC12 | N=CN1OS(=O)(=O)C2CC21 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)ONC2CC21 | 162.17 | 32.8205 | -0.68863 | 4 | 1 | 16 | 70.46 |
O=C1NC(=S)NC1=CC#C | C#CC=C1NC(=S)NC1=O | false | CCCC1CC(C)CC1C | C=C1NC(=S)NC1=O | 152.178 | 40.7924 | -0.4922 | 2 | 2 | 14 | 41.13 |
CCCC1N(C)CS1(=O)=O | CCCC1N(C)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CNC1 | 163.242 | 40.2458 | 0.4303 | 3 | 0 | 23 | 37.38 |
CC1=NC(=O)SN1CC#C | C#CCn1sc(=O)nc1C | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 154.194 | 39.944 | 0.24642 | 4 | 0 | 16 | 34.89 |
CS(=O)(=O)C(CO)CC=C | C=CCC(CO)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.226 | 40.5316 | -0.032 | 3 | 1 | 22 | 54.37 | |
COS(=O)(=O)N(N)C=CC | CC=CN(N)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 166.202 | 36.7692 | -0.4131 | 4 | 1 | 20 | 72.63 | |
CCC(=C(C)C)S(C)(=O)=O | CCC(=C(C)C)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 162.254 | 43.5088 | 1.7349 | 2 | 0 | 24 | 34.14 | |
CC=CC(N)CNC(N)=S | CC=CC(N)CNC(N)=S | true | CCCC(C)CCC(C)C | 159.258 | 47.5775 | -0.277 | 2 | 3 | 23 | 64.07 | |
NC1=NSC=C1C=CCO | Nc1nscc1C=CCO | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 42.6462 | 0.7308 | 4 | 2 | 18 | 59.14 |
NC(=S)NNC1CC1CO | NC(=S)NNC1CC1CO | true | CCC1CC1CCC(C)C | C1CC1 | 161.23 | 42.0376 | -1.295 | 3 | 4 | 21 | 70.31 |
CN1NC(=S)NCC2CC12 | CN1NC(=S)NCC2CC21 | false | CC1CCC2CC2C(C)C1 | S=C1NCC2CC2NN1 | 157.242 | 43.3944 | -0.3006 | 2 | 2 | 21 | 27.3 |
OC1CCC2=C1OC=C2Cl | OC1CCc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(o1)CCC2 | 158.584 | 36.9988 | 1.9126 | 2 | 1 | 17 | 33.37 |
CC1=C(N)S(=O)(=O)CC1=O | CC1=C(N)S(=O)(=O)CC1=O | true | CC1CC(C)(C)C(C)C1C | O=C1C=CS(=O)(=O)C1 | 161.182 | 35.6812 | -0.8259 | 4 | 1 | 17 | 77.23 |
C#CC1NC1C1=CN=CS1 | C#CC1NC1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(C2CN2)s1 | 150.206 | 40.6117 | 0.7892 | 3 | 1 | 16 | 34.83 |
S1C=C2C(=N1)N1C=CN=C21 | c1cn2c(n1)-c1csnc1-2 | false | C1CC2C(C1)C1CCCC21 | c1cn2c(n1)-c1csnc1-2 | 149.178 | 38.23 | 1.3092 | 4 | 0 | 13 | 30.71 |
O=C1SC=CN1CC1CO1 | O=c1sccn1CC1CO1 | false | CC1CCCC1CC1CC1 | O=c1sccn1CC1CO1 | 157.194 | 38.319 | 0.3086 | 4 | 0 | 17 | 34.53 |
CC1=NN=NC(C=C)=C1Cl | C=Cc1nnnc(C)c1Cl | false | CCC1CCCC(C)C1C | c1cnnnc1 | 155.588 | 39.665 | 1.47642 | 3 | 0 | 16 | 38.67 |
NCCCC1=COC=C1Cl | NCCCc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 159.616 | 41.0934 | 1.8243 | 2 | 1 | 20 | 39.16 |
CC1=C(Cl)C2=NCCN2N1 | CC1=C(Cl)C2=NCCN2N1 | true | CC1CC2CCCC2C1C | C1=CC2=NCCN2N1 | 157.604 | 40.6967 | 0.689 | 3 | 1 | 18 | 27.63 |
OCC1CS(=O)(=O)N1N=C | C=NN1C(CO)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 164.186 | 36.0486 | -1.3917 | 4 | 1 | 18 | 69.97 |
CC(C)NC(=S)N1CC1C | CC(C)NC(=S)N1CC1C | true | CC(C)CC(C)C1CC1C | C1CN1 | 158.27 | 47.0377 | 0.9734 | 1 | 1 | 24 | 15.04 |
N#CC=COC1=CC=NS1 | N#CC=COc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 152.178 | 37.495 | 1.55918 | 4 | 0 | 14 | 45.91 |
OC1(CS(=O)(=O)C1)C1CN1 | O=S1(=O)CC(O)(C2CN2)C1 | false | CC1(C)CC(C)(C2CC2)C1 | O=S1(=O)CC(C2CN2)C1 | 163.198 | 35.3943 | -1.8823 | 4 | 2 | 19 | 76.31 |
NN1C=C(Cl)C(=N1)[N+]([O-])=O | Nn1cc(Cl)c([N+](=O)[O-])n1 | false | CC1CC(C)C(C(C)C)C1 | c1cn[nH]c1 | 162.536 | 34.0418 | 0.1585 | 5 | 1 | 13 | 86.98 |
C=CCNCC1=CC=NS1 | C=CCNCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.238 | 44.0177 | 1.4187 | 3 | 1 | 20 | 24.92 |
NCCC(=C)C1=CSN=C1 | C=C(CCN)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.238 | 44.8194 | 1.5051 | 3 | 1 | 20 | 38.91 |
CC1=NSC2=C1CC1OC21 | Cc1nsc2c1CC1OC21 | false | CC1CCC2C1CC1CC12 | c1nsc2c1CC1OC21 | 153.206 | 38.169 | 1.44752 | 3 | 0 | 17 | 25.42 |
OC1=C(OC=C)C(Cl)=CN1 | C=COc1c(Cl)c[nH]c1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 159.572 | 38.2925 | 1.896 | 2 | 2 | 16 | 45.25 |
CN1CC(=C)N(C=O)C1=S | C=C1CN(C)C(=S)N1C=O | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 156.21 | 42.271 | 0.1888 | 2 | 0 | 18 | 23.55 |
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