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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC1=NC(C=O)=NS1 | CNCc1nc(C=O)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 157.198 | 38.0602 | 0.07 | 5 | 1 | 17 | 54.88 |
CNC1=CC(=CS1)C(C)O | CNc1cc(C(C)O)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.238 | 44.4995 | 1.8431 | 3 | 2 | 21 | 32.26 |
CC1N2C(=S)NCC12C=C | C=CC12CNC(=S)N1C2C | false | CCC12CCC(C)C1C2C | S=C1NCC2CN12 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.04 |
C=CS(=O)(=O)COCC=O | C=CS(=O)(=O)COCC=O | true | CCCCCC(C)(C)CC | 164.182 | 35.9998 | -0.2823 | 4 | 0 | 18 | 60.44 | |
CNC1=C(Cl)C=C(O1)C#N | CNc1oc(C#N)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 156.572 | 37.9797 | 1.84638 | 3 | 1 | 15 | 48.96 |
CCCC(=C)CS(C)(=O)=O | C=C(CCC)CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 | |
NC1=CSC=C1C(=O)CO | Nc1cscc1C(=O)CO | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.194 | 40.1477 | 0.5053 | 4 | 2 | 17 | 63.32 |
CC1=NC(NCCO)=CS1 | Cc1nc(NCCO)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 158.226 | 42.4265 | 0.85572 | 4 | 2 | 20 | 45.15 |
CC(CO)N=C1NC=CS1 | CC(CO)N=c1[nH]ccs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ccs1 | 158.226 | 40.7805 | 0.3577 | 3 | 2 | 20 | 48.38 |
O=S1(=O)CNC2CCC2C1 | O=S1(=O)CNC2CCC2C1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CNC2CCC2C1 | 161.226 | 38.3015 | -0.2595 | 3 | 1 | 21 | 46.17 |
ON(C=N)C(=S)N1CCC1 | N=CN(O)C(=S)N1CCC1 | false | CCC(C)C(C)C1CCC1 | C1CNC1 | 159.214 | 41.1972 | 0.27527 | 3 | 2 | 19 | 50.56 |
CN=C1N=CC2=C1SC=N2 | CN=C1N=Cc2ncsc21 | false | CCC1CCC2CCCC12 | N=C1N=Cc2ncsc21 | 151.194 | 42.169 | 0.952 | 3 | 0 | 15 | 37.61 |
O=CN1C=CC=NNC1=S | O=CN1C=CC=NNC1=S | true | CCC1CCCCCC1C | S=C1NC=CC=NN1 | 155.182 | 41.2687 | -0.1676 | 3 | 1 | 15 | 44.7 |
CC1=CN=C(S1)C(C)(C)O | Cc1cnc(C(C)(C)O)s1 | false | CC1CCC(C(C)(C)C)C1 | c1cscn1 | 157.238 | 42.0958 | 1.67892 | 3 | 1 | 21 | 33.12 |
NS(=O)(=O)C12CN1CCC2 | NS(=O)(=O)C12CCCN1C2 | false | CC(C)(C)C12CCCC1C2 | C1CC2CN2C1 | 162.214 | 36.6452 | -0.9194 | 3 | 1 | 20 | 63.17 |
NC(=O)CNC1=NC=CS1 | NC(=O)CNc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 157.198 | 39.7981 | 0.0403 | 4 | 2 | 17 | 68.01 |
COC1=C(O)C(=CS1)C#C | C#Cc1csc(OC)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.19 | 40.4708 | 1.4436 | 3 | 1 | 16 | 29.46 |
CC1=CCCCN1C(N)=S | CC1=CCCCN1C(N)=S | true | CC(C)C1CCCCC1C | C1=CNCCC1 | 156.254 | 46.4824 | 1.2296 | 1 | 1 | 22 | 29.26 |
CCC1=C(C)N=C(S1)C=O | CCc1sc(C=O)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.222 | 41.6165 | 1.82642 | 3 | 0 | 19 | 29.96 |
OC(CC#N)C1=CC=NS1 | N#CCC(O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.194 | 37.3038 | 1.09018 | 4 | 1 | 16 | 56.91 |
CC(=C)CN1N=NSC1=O | C=C(C)Cn1nnsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]nns1 | 157.198 | 38.983 | 0.2759 | 5 | 0 | 17 | 47.78 |
NC1=C(SC=C1CO)C=C | C=Cc1scc(CO)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 155.222 | 44.7452 | 1.4656 | 3 | 2 | 19 | 46.25 |
O=S1(=O)CCC2NC1C=C2 | O=S1(=O)CCC2C=CC1N2 | false | CC1(C)CCC2CCC1C2 | O=S1(=O)CCC2C=CC1N2 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
NS(=O)(=O)N1CC(O)C=C1 | NS(=O)(=O)N1C=CC(O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CNCC1 | 164.186 | 34.96 | -1.6199 | 3 | 2 | 18 | 83.63 |
CNC1=C(C=C)C(O)=CS1 | C=Cc1c(O)csc1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 45.6215 | 2.1384 | 3 | 2 | 19 | 32.26 |
NS(=O)(=O)C(=O)N1CCC1 | NS(=O)(=O)C(=O)N1CCC1 | true | CC(C1CCC1)C(C)(C)C | C1CNC1 | 164.186 | 34.6932 | -0.8994 | 3 | 1 | 18 | 80.47 |
O=CCC1NC2=CSC=C12 | O=CCC1Nc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 153.206 | 41.3637 | 1.8037 | 3 | 1 | 17 | 29.1 |
CC(C)CN1SN=CC1=N | CC(C)Cn1sncc1=N | false | CC(C)CC1CCCC1C | N=c1cns[nH]1 | 157.242 | 40.7967 | 1.08007 | 4 | 1 | 21 | 41.67 |
CC1C(C#N)C1S(N)(=O)=O | CC1C(C#N)C1S(N)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CC1 | 160.198 | 35.1622 | -0.56702 | 3 | 1 | 18 | 83.95 |
OS(=O)(=O)C1=NCC2CN12 | O=S(=O)(O)C1=NCC2CN12 | false | CC(C)(C)C1CCC2CC21 | C1=NCC2CN12 | 162.17 | 34.3446 | -1.072 | 4 | 1 | 16 | 69.74 |
CC(C)(N)C1=CC(N)=CS1 | CC(C)(N)c1cc(N)cs1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 156.254 | 45.9448 | 1.5241 | 3 | 2 | 22 | 52.04 |
CCC(O)C1=CC(C)=NS1 | CCC(O)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.238 | 42.1018 | 1.89492 | 3 | 1 | 21 | 33.12 |
O=C1NS(=O)(=O)C2CCN12 | O=C1NS(=O)(=O)C2CCN12 | true | CC1CC(C)(C)C2CCC12 | O=C1NS(=O)(=O)C2CCN12 | 162.17 | 32.5625 | -0.9288 | 3 | 1 | 16 | 66.48 |
CC(C)(C)NC1=CN=NS1 | CC(C)(C)Nc1cnns1 | false | CC(C)(C)CC1CCCC1 | c1csnn1 | 157.242 | 43.2847 | 1.7485 | 4 | 1 | 21 | 37.81 |
NS(=O)(=O)N1CC1C1CC1 | NS(=O)(=O)N1CC1C1CC1 | true | CC(C)(C)C1CC1C1CC1 | C1CC1C1CN1 | 162.214 | 36.3252 | -0.7159 | 2 | 1 | 20 | 63.17 |
CC1C(CS1(=O)=O)ON=C | C=NOC1CS(=O)(=O)C1C | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCC1 | 163.198 | 37.6708 | -0.1959 | 4 | 0 | 19 | 55.73 |
CCC1(CN1C(N)=S)C=O | CCC1(C=O)CN1C(N)=S | false | CCC1(CC)CC1C(C)C | C1CN1 | 158.226 | 42.5774 | -0.1067 | 2 | 1 | 20 | 46.1 |
CN1C(C=C)C(=C)NC1=S | C=CC1C(=C)NC(=S)N1C | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 154.238 | 46.6217 | 0.8746 | 1 | 1 | 20 | 15.27 |
CC(C)C(C#C)S(O)(=O)=O | C#CC(C(C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 162.21 | 39.0076 | 0.532 | 2 | 1 | 20 | 54.37 | |
CN=C(C)N(C)C(=S)NO | CN=C(C)N(C)C(=S)NO | true | CCC(C)C(C)C(C)CC | 161.23 | 44.3162 | 0.2301 | 3 | 2 | 21 | 47.86 | |
CC=CNC(=S)NC1CC1 | CC=CNC(=S)NC1CC1 | true | CCCCC(C)CC1CC1 | C1CC1 | 156.254 | 46.7054 | 1.1465 | 1 | 2 | 22 | 24.06 |
NC1CC11CNNS1(=O)=O | NC1CC12CNNS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)NNCC12CC2 | 163.202 | 35.3816 | -2.1062 | 4 | 3 | 19 | 84.22 |
CC1(O)CCC2=C1SN=C2 | CC1(O)CCc2cnsc21 | false | CC1(C)CCC2CCCC21 | c1nsc2c1CCC2 | 155.222 | 40.0058 | 1.2968 | 3 | 1 | 19 | 33.12 |
CC1=CSC(C#C)=C1CN | C#Cc1scc(C)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.234 | 44.8824 | 1.49652 | 2 | 1 | 19 | 26.02 |
ClC1=CC=NC2=C1NC=C2 | Clc1ccnc2cc[nH]c12 | false | CC1CCCC2CCCC12 | c1cnc2cc[nH]c2c1 | 152.584 | 41.1037 | 2.2163 | 1 | 1 | 15 | 28.68 |
CC1NC2CC1S(=O)(=O)C2 | CC1NC2CC1S(=O)(=O)C2 | true | CC1CC2CC1C(C)(C)C2 | O=S1(=O)CC2CC1CN2 | 161.226 | 38.5775 | -0.4662 | 3 | 1 | 21 | 46.17 |
CCC1CN1C(=S)N(C)N | CCC1CN1C(=S)N(C)N | true | CCC1CC1C(C)C(C)C | C1CN1 | 159.258 | 45.3334 | 0.171 | 2 | 1 | 23 | 32.27 |
COC1C(C)=COS1(=O)=O | COC1C(C)=COS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=CO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
ClC1=C(NC2CC2)SC=C1 | Clc1ccsc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1csc(NC2CC2)c1 | 173.668 | 45.9737 | 2.9758 | 2 | 1 | 18 | 12.03 |
CC1=CSC2=C1NC(=N)S2 | Cc1csc2sc(=N)[nH]c12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2ccsc2s1 | 170.262 | 44.6444 | 2.07879 | 3 | 2 | 16 | 39.64 |
CCON=CC1=CN=CS1 | CCON=Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 41.334 | 1.5135 | 4 | 0 | 18 | 34.48 |
O=CC1=NSC(CC#C)=C1 | C#CCc1cc(C=O)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 151.19 | 40.0385 | 1.1313 | 3 | 0 | 15 | 29.96 |
NC1CN2C1=C(O)SC2=N | N=c1sc(O)c2n1CC2N | false | CC1CC(C)C2C(C)CC12 | N=c1scc2n1CC2 | 157.198 | 36.7569 | -0.25193 | 5 | 3 | 17 | 75.03 |
CCS(=O)(=O)OCCC=C | C=CCCOS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 | |
O=S1(=O)CN2CC1(C2)C#N | N#CC12CN(C1)CS2(=O)=O | false | CCC12CC(CC1(C)C)C2 | O=S1(=O)CN2CC1C2 | 158.182 | 33.7038 | -1.04972 | 4 | 0 | 16 | 61.17 |
O=S(=O)(CC#CC#N)C#C | C#CS(=O)(=O)CC#CC#N | false | CCCCCC(C)(C)CC | 153.162 | 36.0088 | -0.48112 | 3 | 0 | 13 | 57.93 | |
O=CC1=CC(CC#C)=NS1 | C#CCc1cc(C=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 151.19 | 40.0385 | 1.1313 | 3 | 0 | 15 | 29.96 |
CCS(=O)(=O)C1=NNC=C1 | CCS(=O)(=O)c1cc[nH]n1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 160.198 | 36.3145 | 0.2033 | 3 | 1 | 18 | 62.82 |
CCC1(O)CCOS1(=O)=O | CCC1(O)CCOS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCCO1 | 166.198 | 34.7296 | -0.1649 | 4 | 1 | 20 | 63.6 |
S1C=CC(=C1)C1=NC=NS1 | c1nsc(-c2ccsc2)n1 | false | C1CCC(C2CCCC2)C1 | c1nsc(-c2ccsc2)n1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
CC1C2OC2C2=NSC=C12 | CC1c2csnc2C2OC12 | false | CC1C2CCCC2C2CC12 | c1snc2c1CC1OC21 | 153.206 | 38.143 | 1.7001 | 3 | 0 | 17 | 25.42 |
CN=CN(O)C1=CSN=C1 | CN=CN(O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.198 | 40.7955 | 0.9968 | 4 | 1 | 17 | 48.72 |
O=CN1CC1C1=CC=NS1 | O=CN1CC1c1ccns1 | false | CCC1CC1C1CCCC1 | c1cc(C2CN2)sn1 | 154.194 | 37.625 | 0.6562 | 3 | 0 | 16 | 32.97 |
CN1C2COC2CS1(=O)=O | CN1C2COC2CS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=S1(=O)CC2OCC2N1 | 163.198 | 35.0778 | -0.971 | 3 | 0 | 19 | 46.61 |
CC=NNCC1=CSN=C1 | CC=NNCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 43.1197 | 1.2384 | 4 | 1 | 19 | 37.28 |
OC=C1NOC2=C1C=CS2 | OC=C1NOc2sccc21 | false | CCC1CCC2CCCC12 | C=C1NOc2sccc21 | 155.178 | 38.6885 | 1.5015 | 4 | 2 | 15 | 41.49 |
COC1=CNS(=O)(=O)NC1 | COC1=CNS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)NC=CCN1 | 164.186 | 35.1502 | -1.0882 | 3 | 2 | 18 | 67.43 |
NCC1=CC(=N)N(S1)C=O | N=c1cc(CN)sn1C=O | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 157.198 | 38.2036 | -0.47393 | 5 | 2 | 17 | 71.87 |
N=C1NCCC2=C1C=CS2 | N=C1NCCc2sccc21 | false | CC1CCCC2CCCC12 | N=C1NCCc2sccc21 | 152.222 | 42.8544 | 1.21917 | 2 | 2 | 18 | 35.88 |
O1C=NC=NC2=C1SC=C2 | C1=NC=Nc2ccsc2O1 | false | C1CCC2CCCC2CC1 | C1=NC=Nc2ccsc2O1 | 152.178 | 41.591 | 1.8286 | 4 | 0 | 14 | 33.95 |
CC1=C2N(CC2=CS1)C=O | Cc1scc2c1N(C=O)C2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 153.206 | 41.303 | 1.53292 | 2 | 0 | 17 | 20.31 |
CC1=CCN(NC1)C(N)=S | CC1=CCN(C(N)=S)NC1 | false | CC1CCC(C(C)C)CC1 | C1=CCNNC1 | 157.242 | 45.2511 | -0.0035 | 2 | 2 | 21 | 41.29 |
CC1C=CC2=C1C(C)=NS2 | Cc1nsc2c1C(C)C=C2 | false | CC1CCC2CCC(C)C12 | C1=Cc2sncc2C1 | 151.234 | 44.3 | 2.58182 | 2 | 0 | 19 | 12.89 |
ON=C1SN2CCCC2=C1 | ON=c1cc2n(s1)CCC2 | false | CCC1CC2CCCC2C1 | N=c1cc2n(s1)CCC2 | 156.21 | 37.9795 | 0.7857 | 4 | 1 | 18 | 37.52 |
CN(C)C1=C(C)SN=C1C | Cc1nsc(C)c1N(C)C | false | CC(C)C1C(C)CCC1C | c1cnsc1 | 156.254 | 45.915 | 1.82594 | 3 | 0 | 22 | 16.13 |
CCNCS(=O)(=O)NCC | CCNCS(=O)(=O)NCC | true | CCCCC(C)(C)CCC | 166.246 | 41.1402 | -0.5073 | 3 | 2 | 24 | 58.2 | |
C=C1OS(=O)(=O)C2NCC12 | C=C1OS(=O)(=O)C2NCC12 | true | CC1CC(C)(C)C2CCC12 | C=C1OS(=O)(=O)C2NCC12 | 161.182 | 34.4255 | -0.5944 | 4 | 1 | 17 | 55.4 |
O=C1OC2C=CS(=O)(=O)C12 | O=C1OC2C=CS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=C1OC2C=CS(=O)(=O)C12 | 160.15 | 31.7278 | -0.7775 | 4 | 0 | 14 | 60.44 |
CCC(C)(N)C1=NSC=C1 | CCC(C)(N)c1ccsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 156.254 | 43.9444 | 1.727 | 3 | 1 | 22 | 38.91 |
CC1C2CNC(=S)N2C1=O | CC1C(=O)N2C(=S)NCC12 | false | CC1CCC2C(C)C(C)C12 | O=C1CC2CNC(=S)N12 | 156.21 | 40.3987 | -0.2786 | 2 | 1 | 18 | 32.34 |
C=CC1=C2CC=CC2=CS1 | C=Cc1scc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 148.23 | 47.148 | 2.9604 | 1 | 0 | 18 | 0 |
CC1CC2=NSN=C2C1N | CC1Cc2nsnc2C1N | false | CC1CC2CCCC2C1C | C1Cc2nsnc2C1 | 155.226 | 39.7054 | 0.7301 | 4 | 1 | 19 | 51.8 |
CCNS(=O)(=O)CCC#N | CCNS(=O)(=O)CCC#N | true | CCCCC(C)(C)CCC | 162.214 | 37.6935 | -0.16062 | 3 | 1 | 20 | 69.96 | |
CCCC1=C(N=NS1)C#N | CCCc1snnc1C#N | false | CCCC1CCCC1CC | c1csnn1 | 153.21 | 38.619 | 1.36228 | 4 | 0 | 17 | 49.57 |
COS(=O)(=O)C(CO)C#C | C#CC(CO)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 164.182 | 35.6356 | -1.0433 | 4 | 1 | 18 | 63.6 | |
CCC1=NC(C=NO)=NS1 | CCc1nc(C=NO)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 157.198 | 38.6675 | 0.9086 | 5 | 1 | 17 | 58.37 |
O=S1(=O)CC2NCC=C2N1 | O=S1(=O)CC2NCC=C2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2NCC=C2N1 | 160.198 | 36.7962 | -1.2249 | 3 | 2 | 18 | 58.2 |
CCC1C2C3CN3C(=S)N12 | CCC1C2C3CN3C(=S)N12 | true | CCC1C2C(C)C3CC3C12 | S=C1N2CC2C2CN12 | 154.238 | 42.798 | 0.4319 | 1 | 0 | 20 | 6.02 |
C=CC1=CSC2=C1C=CS2 | C=Cc1csc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2s1 | 166.27 | 49.793 | 3.6058 | 2 | 0 | 16 | 0 |
NCC1=CSC(=C1)C1CO1 | NCc1csc(C2CO2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CO2)c1 | 155.222 | 40.9034 | 1.2781 | 3 | 1 | 19 | 38.55 |
CN1C=C(Cl)C(Cl)=C1CO | Cn1cc(Cl)c(Cl)c1CO | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 180.034 | 41.3558 | 1.8242 | 2 | 1 | 17 | 25.16 |
OC1CCNC2=C1C=CS2 | OC1CCNc2sccc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)NCCC2 | 155.222 | 42.3855 | 1.5971 | 3 | 2 | 19 | 32.26 |
O=S1(=O)NC2=NC=CC2=C1 | O=S1(=O)C=C2C=CN=C2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2C=CN=C2N1 | 156.166 | 36.7135 | -0.2709 | 3 | 1 | 14 | 58.53 |
CC12CNC(=S)N1C2C#N | CC12CNC(=S)N1C2C#N | true | CCC1C2C(C)CCC12C | S=C1NCC2CN12 | 153.21 | 40.2457 | -0.15902 | 2 | 1 | 17 | 38.83 |
CC1=CC=COS(=O)(=O)C1 | CC1=CC=COS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=CC=CO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
O1C2C=CC3=NSN=C3C12 | C1=CC2OC2c2nsnc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2OC2c2nsnc21 | 152.178 | 36.557 | 1.0048 | 4 | 0 | 14 | 38.31 |
ClC1=C(CC2CN2)NN=C1 | Clc1cn[nH]c1CC1CN1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CN2)[nH]n1 | 157.604 | 39.0924 | 0.5774 | 2 | 2 | 18 | 50.62 |
CCC(NC=O)S(N)(=O)=O | CCC(NC=O)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.202 | 36.3859 | -1.243 | 3 | 2 | 20 | 89.26 | |
ONC1=NSC=C1CC#C | C#CCc1csnc1NO | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 40.0602 | 1.1199 | 4 | 2 | 16 | 45.15 |
CC(N)C1=C(O)C(C)=NS1 | Cc1nsc(C(C)N)c1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 158.226 | 41.1182 | 1.17682 | 4 | 2 | 20 | 59.14 |
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