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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=CN(C=C)C(=O)S(=O)(=O)C#N | C=CN(C=NC)C(=O)S(=O)(=O)C#N | false | CCCC(CC)C(C)C(C)(C)CC | 201.207 | 46.3808 | 0.10588 | 5 | 0 | 20 | 90.6 | |
C=C1C=C(CC1C#C)S(=O)(=O)C#C | C#CC1CC(S(=O)(=O)C#C)=CC1=C | false | CCC1CC(C(C)(C)CC)CC1C | C=C1C=CCC1 | 192.239 | 51.9158 | 1.0851 | 2 | 0 | 21 | 34.14 |
CC(CN)(CCC=C)C1=NN=NS1 | C=CCCC(C)(CN)c1nnns1 | false | CCCCC(C)(CC)C1CCCC1 | c1nnns1 | 198.295 | 53.5414 | 1.1157 | 5 | 1 | 27 | 64.69 |
O=S1(=O)ON=CNN=CC2CC1O2 | O=S1(=O)ON=CNN=CC2CC1O2 | true | CC1(C)CCCCCCC2CC1C2 | O=S1(=O)ON=CNN=CC2CC1O2 | 205.195 | 43.4025 | -1.0199 | 7 | 1 | 20 | 89.35 |
CC(C#N)C1=C(C)SC(CC#N)=N1 | Cc1sc(CC#N)nc1C(C)C#N | false | CCCC1CC(C)C(C(C)CC)C1 | c1cscn1 | 191.259 | 50.196 | 2.14468 | 4 | 0 | 22 | 60.47 |
CNC1=NSC(=N1)C1=CCC=CO1 | CNc1nsc(C2=CCC=CO2)n1 | false | CCC1CCC(C2CCCCC2)C1 | C1=COC(c2ncns2)=CC1 | 195.247 | 52.2747 | 1.8547 | 5 | 1 | 22 | 47.04 |
CC1(COC2=CNC(=O)S2)CCO1 | CC1(COc2c[nH]c(=O)s2)CCO1 | false | CC1CCC(CCC2(C)CCC2)C1 | O=c1[nH]cc(OCC2CCO2)s1 | 201.247 | 49.4087 | 0.9942 | 4 | 1 | 24 | 51.32 |
CC1CC(N=C(C)NC(N)=S)=NO1 | CC(=NC1=NOC(C)C1)NC(N)=S | false | CC(C)CC(C)CC1CCC(C)C1 | C1=NOCC1 | 200.267 | 55.6291 | 0.3603 | 4 | 2 | 25 | 72 |
OC(=O)C1=CC2=C(S1)C(CN2)C#N | N#CC1CNc2cc(C(=O)O)sc21 | false | CCC1CCC2CC(C(C)C)CC12 | c1cc2c(s1)CCN2 | 194.215 | 48.122 | 1.47898 | 4 | 2 | 19 | 73.12 |
O=C1CC(N1)C1C2NCS(=O)(=O)C12 | O=C1CC(C2C3NCS(=O)(=O)C32)N1 | false | CC1CC(C2C3CCC(C)(C)C32)C1 | O=C1CC(C2C3NCS(=O)(=O)C32)N1 | 202.235 | 44.5362 | -1.7826 | 4 | 2 | 23 | 75.27 |
C=COC12CC(C1)CCNS2(=O)=O | C=COC12CC(CCNS1(=O)=O)C2 | false | CCCC12CC(CCCC1(C)C)C2 | O=S1(=O)NCCC2CC1C2 | 203.263 | 48.2765 | 0.5759 | 3 | 1 | 26 | 55.4 |
CNC1CC2OCC=C2S(=O)(=O)C1 | CNC1CC2OCC=C2S(=O)(=O)C1 | true | CCC1CC2CCCC2C(C)(C)C1 | O=S1(=O)CCCC2OCC=C21 | 203.263 | 49.0745 | -0.3244 | 4 | 1 | 26 | 55.4 |
OC1=CC2=C(S1)C1=C(N2)C(Cl)=CO1 | Oc1cc2[nH]c3c(Cl)coc3c2s1 | false | CC1CC2CC3C(C)CCC3C2C1 | c1cc2[nH]c3ccsc3c2o1 | 213.645 | 52.6225 | 3.3346 | 3 | 2 | 17 | 49.16 |
CC12CCN1S(=O)(=O)C(OC2)C#C | C#CC1OCC2(C)CCN2S1(=O)=O | false | CCC1CCC2(C)CCC2C1(C)C | O=S1(=O)COCC2CCN21 | 201.247 | 47.2208 | -0.2299 | 3 | 0 | 24 | 46.61 |
CC=C1CC(C)OCC(=O)S1(=O)=O | CC=C1CC(C)OCC(=O)S1(=O)=O | true | CCC1CC(C)CCC(C)C1(C)C | C=C1CCOCC(=O)S1(=O)=O | 204.247 | 47.7148 | 0.6404 | 4 | 0 | 25 | 60.44 |
CCC(CO)=CS(=O)(=O)CN(C)C | CCC(=CS(=O)(=O)CN(C)C)CO | false | CCC(CC)CC(C)(C)CC(C)C | 207.295 | 52.9336 | 0.2065 | 4 | 1 | 30 | 57.61 | |
CC1NC(C#C)(C1=O)C1=NC=NS1 | C#CC1(c2ncns2)NC(C)C1=O | false | CCC1(C2CCCC2)CC(C)C1C | O=C1CNC1c1ncns1 | 193.231 | 48.0247 | -0.0726 | 5 | 1 | 20 | 54.88 |
O=CCC1=C(SN=C1)N1C=CN=C1 | O=CCc1cnsc1-n1ccnc1 | false | CCCC1CCCC1C1CCCC1 | c1cn(-c2ccns2)cn1 | 193.231 | 49.004 | 1.0702 | 5 | 0 | 20 | 47.78 |
CC1CC(CCO1)C1=C(N)C=NS1 | CC1CC(c2sncc2N)CCO1 | false | CC1CCCC(C2CCCC2C)C1 | c1cc(C2CCOCC2)sn1 | 198.291 | 53.9154 | 2.0078 | 4 | 1 | 27 | 48.14 |
CC1=C2CNC(=O)NC=CC2=NS1 | Cc1snc2c1CNC(=O)NC=C2 | false | CC1CCCC2CCC(C)C2CC1 | O=C1NC=Cc2nscc2CN1 | 195.247 | 51.2564 | 1.23502 | 3 | 2 | 22 | 54.02 |
NC(=N)C12CC1S(=O)(=O)C(C=C)=C2 | C=CC1=CC2(C(=N)N)CC2S1(=O)=O | false | CCC1CC2(C(C)C)CC2C1(C)C | O=S1(=O)C=CC2CC21 | 198.247 | 49.9519 | 0.17937 | 3 | 2 | 23 | 84.01 |
CC(=C)C1CC1C1=NSC(O1)=NN | C=C(C)C1CC1c1nsc(=NN)o1 | false | CCC1CCC(C2CC2C(C)C)C1 | N=c1oc(C2CC2)ns1 | 197.263 | 49.7924 | 1.1901 | 5 | 1 | 24 | 64.41 |
CC1CCCC#CC2=NOC1=C2Cl | CC1CCCC#Cc2noc1c2Cl | false | CC1CCCCCC2CCC1C2C | C1#Cc2cc(on2)CCCC1 | 195.649 | 50.657 | 2.9669 | 2 | 0 | 23 | 26.03 |
C=CCNCC#CS(=O)(=O)OC=C | C=CCNCC#CS(=O)(=O)OC=C | true | CCCCCCCC(C)(C)CCC | 201.247 | 51.0445 | 0.2128 | 4 | 1 | 24 | 55.4 | |
NC1=NSC=C1C(=O)C1NC1C=C | C=CC1NC1C(=O)c1csnc1N | false | CCC1CC1C(C)C1CCCC1C | O=C(c1cnsc1)C1CN1 | 195.247 | 51.7656 | 0.4344 | 5 | 2 | 22 | 77.92 |
OC1=C(SC=N1)C(CC=C)NC=O | C=CCC(NC=O)c1scnc1O | false | CCCC(CCC)C1CCCC1C | c1cscn1 | 198.247 | 50.5335 | 1.2119 | 4 | 2 | 23 | 62.22 |
CN(C)C1(CN)CS(=O)(=O)NC1=O | CN(C)C1(CN)CS(=O)(=O)NC1=O | true | CCC1(C(C)C)CC(C)(C)CC1C | O=C1CCS(=O)(=O)N1 | 207.255 | 47.4019 | -2.2949 | 5 | 2 | 26 | 92.5 |
ON=C1OC2CN3CC1C3S2(=O)=O | O=S1(=O)C2CN3CC(C(=NO)O2)C31 | false | CCC1CC2CC3CC1C3C2(C)C | N=C1OC2CN3CC1C3S2(=O)=O | 204.207 | 41.8653 | -1.1833 | 6 | 1 | 21 | 79.2 |
CCOC(=O)C1=CS(=O)(=O)CCC1 | CCOC(=O)C1=CS(=O)(=O)CCC1 | true | CCCC(C)C1CCCC(C)(C)C1 | O=S1(=O)C=CCCC1 | 204.247 | 47.7368 | 0.642 | 4 | 0 | 25 | 60.44 |
CC1C2CC(C)(NNC(=S)N2)C1C | CC1C2CC(C)(NNC(=S)N2)C1C | true | CC1CCC2(C)CC(C1)C(C)C2C | S=C1NNC2CCC(C2)N1 | 199.323 | 57.1431 | 0.7719 | 2 | 3 | 30 | 36.09 |
CN(C)N=CN1C(CS1(=O)=O)C=O | CN(C)N=CN1C(C=O)CS1(=O)=O | false | CCC1CC(C)(C)C1CCC(C)C | O=S1(=O)CCN1 | 205.239 | 47.6568 | -1.2958 | 5 | 0 | 24 | 70.05 |
CCC(OC=O)C(O)C1=NC=NS1 | CCC(OC=O)C(O)c1ncns1 | false | CCCC(CC)C(C)C1CCCC1 | c1ncsn1 | 202.235 | 46.0968 | 0.5231 | 6 | 1 | 23 | 72.31 |
CC1(O)CC(=C)N2C=NS(=O)(=O)C12 | C=C1CC(C)(O)C2N1C=NS2(=O)=O | false | CC1CC(C)(C)C2C1CCC2(C)C | C=C1CCC2N1C=NS2(=O)=O | 202.235 | 47.4196 | -0.3454 | 4 | 1 | 23 | 69.97 |
CCN1CCN(CC1C#C)C(N)=S | C#CC1CN(C(N)=S)CCN1CC | false | CCC1CCC(C(C)C)CC1CC | C1CNCCN1 | 197.307 | 58.2264 | -0.1307 | 2 | 1 | 28 | 32.5 |
CC1=C2C(N)CC3CC(N3)C2=CS1 | Cc1scc2c1C(N)CC1CC2N1 | false | CC1CCC2C3CC(CC(C)C12)C3 | c1scc2c1CCC1CC2N1 | 194.303 | 54.8831 | 1.86302 | 3 | 2 | 27 | 38.05 |
CN(C)C(=CC=O)C#CS(N)(=O)=O | CN(C)C(C#CS(N)(=O)=O)=CC=O | false | CCCC(CCC(C)(C)C)C(C)C | 202.235 | 48.7172 | -1.1198 | 4 | 1 | 23 | 80.47 | |
C=CC12CC1C=CC2C1=CN=NS1 | C=CC12CC1C=CC2c1cnns1 | false | CCC12CC1CCC2C1CCCC1 | C1=CC(c2cnns2)C2CC12 | 190.271 | 52.527 | 2.3838 | 3 | 0 | 23 | 25.78 |
CCC(C)N(C)C=NNC(=S)NC | CCC(C)N(C)C=NNC(=S)NC | true | CCC(C)CCCC(C)C(C)CC | 202.327 | 60.8014 | 0.7539 | 2 | 2 | 31 | 39.66 | |
CN1C(CC=O)C(C=O)=CNC1=S | CN1C(=S)NC=C(C=O)C1CC=O | false | CCCC1C(CC)CCC(C)C1C | S=C1NC=CCN1 | 198.247 | 52.1127 | -0.1533 | 3 | 1 | 23 | 49.41 |
NC1C(CCC1=C)S(=O)(=O)OC=C | C=COS(=O)(=O)C1CCC(=C)C1N | false | CCCC(C)(C)C1CCC(C)C1C | C=C1CCCC1 | 203.263 | 50.3392 | 0.5222 | 4 | 1 | 26 | 69.39 |
CC#CCOC(=C)C(=N)NC(N)=S | C=C(OCC#CC)C(=N)NC(N)=S | false | CCCCCC(C)C(C)CC(C)C | 197.263 | 56.1898 | 0.35047 | 3 | 3 | 24 | 71.13 | |
CNC1=CC2=C(CCN(O2)C=N)S1 | CNc1cc2c(s1)CCN(C=N)O2 | false | CCC1CCC2CC(CC)CC2C1 | c1cc2c(s1)CCNO2 | 197.263 | 53.6874 | 1.54877 | 4 | 2 | 24 | 48.35 |
ClC1=C2CC34CC3CCC4N2N=C1 | Clc1cnn2c1CC13CC1CCC23 | false | CC1CCC2C1CC13CC1CCC23 | c1cc2n(n1)C1CCC3CC31C2 | 194.665 | 49.752 | 2.4338 | 2 | 0 | 24 | 17.82 |
CC(=C)C1=C(COC=C)C(O)=CS1 | C=COCc1c(O)csc1C(=C)C | false | CCCCC1C(C)CCC1C(C)C | c1ccsc1 | 196.271 | 55.6778 | 3.1469 | 3 | 1 | 25 | 29.46 |
CNCC(C)(C=CC)C1=CSN=C1 | CC=CC(C)(CNC)c1cnsc1 | false | CCCC(C)(CCC)C1CCCC1 | c1cnsc1 | 196.319 | 58.2067 | 2.1963 | 3 | 1 | 29 | 24.92 |
C=C1CS(=O)(=O)C2COC(=O)C2=C1 | C=C1C=C2C(=O)OCC2S(=O)(=O)C1 | false | CC1CC2C(C)CCC2C(C)(C)C1 | C=C1C=C2C(=O)OCC2S(=O)(=O)C1 | 200.215 | 45.7568 | -0.1772 | 4 | 0 | 21 | 60.44 |
NN1CCC2CC(O)C(=O)N2C1=S | NN1CCC2CC(O)C(=O)N2C1=S | true | CC1CCC2CC(C)C(C)C2C1C | O=C1CCC2CCNC(=S)N12 | 201.251 | 49.3662 | -1.1875 | 4 | 2 | 24 | 69.8 |
CC1=COC(COS(=O)(=O)C1)C=C | C=CC1COS(=O)(=O)CC(C)=CO1 | false | CCC1CCC(C)CC(C)(C)CC1 | O=S1(=O)CC=COCCO1 | 204.247 | 48.5658 | 0.8214 | 4 | 0 | 25 | 52.6 |
COCC12CC1S(=O)(=O)CNN=C2 | COCC12C=NNCS(=O)(=O)C1C2 | false | CCCC12CCCCC(C)(C)C1C2 | O=S1(=O)CNN=CC2CC21 | 204.251 | 48.1285 | -0.6472 | 5 | 1 | 25 | 67.76 |
CC1=COC=C2NC(=S)NC12CO | CC1=COC=C2NC(=S)NC12CO | true | CCC12CC(C)CC1CCCC2C | S=C1NC2=COC=CC2N1 | 198.247 | 51.6112 | -0.0294 | 3 | 3 | 23 | 53.52 |
ON(C=CCCC#C)C(=S)NN=C | C#CCCC=CN(O)C(=S)NN=C | false | CCCCCCC(C)C(C)CCC | 197.263 | 56.1152 | 1.0948 | 3 | 2 | 24 | 47.86 | |
CN1CC2NC2C1C1=C(N)SC=N1 | CN1CC2NC2C1c1ncsc1N | false | CC1CCCC1C1C(C)CC2CC21 | c1nc(C2NCC3NC32)cs1 | 196.279 | 52.6091 | 0.0522 | 5 | 2 | 25 | 64.09 |
CN(CCO)S(=O)(=O)C1CC(N)C1 | CN(CCO)S(=O)(=O)C1CC(N)C1 | true | CCCC(C)C(C)(C)C1CC(C)C1 | C1CCC1 | 208.283 | 49.633 | -1.27 | 4 | 2 | 29 | 83.63 |
C1C2NN=CCNC3=CSN=C3C12 | C1=NNC2CC2c2nscc2NC1 | false | C1CCC2CCCC2C2CC2CC1 | C1=NNC2CC2c2nscc2NC1 | 194.263 | 53.3774 | 0.9999 | 5 | 2 | 23 | 49.31 |
CC1=NC2C3NC2S(=O)(=O)C3N1O | CC1=NC2C3NC2S(=O)(=O)C3N1O | true | CC1CC2C3CC2C(C)(C)C3C1C | O=S1(=O)C2NC3C2N=CNC31 | 203.223 | 43.942 | -1.4694 | 6 | 2 | 22 | 82 |
O=C1C=CC(CC#N)NNS1(=O)=O | N#CCC1C=CC(=O)S(=O)(=O)NN1 | false | CCCC1CCC(C)C(C)(C)CC1 | O=C1C=CCNNS1(=O)=O | 201.207 | 43.3562 | -1.21092 | 5 | 2 | 20 | 99.06 |
CC(=O)C(=C)S(=O)(=O)N1CC(=O)C1 | C=C(C(C)=O)S(=O)(=O)N1CC(=O)C1 | false | CC1CC(C(C)(C)C(C)C(C)C)C1 | O=C1CNC1 | 203.219 | 45.3208 | -0.6964 | 4 | 0 | 22 | 71.52 |
CC1=CC2OC(C#N)(C2=O)S1(=O)=O | CC1=CC2OC(C#N)(C2=O)S1(=O)=O | true | CCC12CC(CC(C)C1(C)C)C2C | O=C1C2C=CS(=O)(=O)C1O2 | 199.187 | 40.9008 | -0.49362 | 5 | 0 | 18 | 84.23 |
CC1=CCNCS(=O)(=O)N(O)C1=O | CC1=CCNCS(=O)(=O)N(O)C1=O | true | CC1CCCCC(C)(C)C(C)C1C | O=C1C=CCNCS(=O)(=O)N1 | 206.223 | 44.179 | -0.959 | 5 | 2 | 23 | 86.71 |
CC1CC=NNC2C1CCS2(=O)=O | CC1CC=NNC2C1CCS2(=O)=O | true | CC1CCCCC2C1CCC2(C)C | O=S1(=O)CCC2CCC=NNC21 | 202.279 | 51.0905 | 0.3624 | 4 | 1 | 27 | 58.53 |
CCN(N=C)C1=NC2=C(C1)SN=C2 | C=NN(CC)C1=Nc2cnsc2C1 | false | CCC(CC)C1CC2CCCC2C1 | C1=Nc2cnsc2C1 | 194.263 | 54.842 | 1.6667 | 5 | 0 | 23 | 40.85 |
CC(C)NC1C(=O)OC(=C)S1(=O)=O | C=C1OC(=O)C(NC(C)C)S1(=O)=O | false | CC(C)CC1C(C)CC(C)C1(C)C | C=C1OC(=O)CS1(=O)=O | 205.235 | 46.2115 | -0.2467 | 5 | 1 | 24 | 72.47 |
OCC=CC(C1CO1)C1=NN=NS1 | OCC=CC(c1nnns1)C1CO1 | false | CCCCC(C1CCCC1)C1CC1 | C1OC1Cc1nnns1 | 199.235 | 46.4108 | -0.036 | 6 | 1 | 22 | 71.43 |
CC(=C)N1C=NC(=O)CCNC1=S | C=C(C)N1C=NC(=O)CCNC1=S | false | CC1CCCC(C)C(C(C)C)CC1 | O=C1CCNC(=S)NC=N1 | 197.263 | 55.3697 | 0.6551 | 2 | 1 | 24 | 44.7 |
CC1=NSN=C1C=CC1=NC=CS1 | Cc1nsnc1C=Cc1nccs1 | false | CC1CCCC1CCC1CCCC1 | C(=Cc1nccs1)c1cnsn1 | 209.299 | 55.688 | 2.47342 | 5 | 0 | 20 | 38.67 |
ClC1=C(NC=O)SC2=C1CCCN2 | O=CNc1sc2c(c1Cl)CCCN2 | false | CCCC1CC2CCCCC2C1C | c1cc2c(s1)NCCC2 | 216.693 | 55.8264 | 2.3279 | 3 | 2 | 22 | 41.13 |
CC1=CN=C2N3OC=C(Cl)C3=CN12 | Cc1cnc2n1cc1c(Cl)con12 | false | CC1CCC2C1CC1C(C)CCC12 | c1cn2cc3ccon3c2n1 | 195.609 | 48.16 | 2.14182 | 4 | 0 | 19 | 34.85 |
C=NNC(=S)NC=CC(=C)C1CN1 | C=NNC(=S)NC=CC(=C)C1CN1 | true | CCCC(C)CCCC(C)C1CC1 | C1CN1 | 196.279 | 58.4891 | 0.1078 | 3 | 3 | 25 | 58.36 |
CN1SC(C=O)=C(C(=C)C=C)C1=O | C=CC(=C)c1c(C=O)sn(C)c1=O | false | CCC(C)C1C(CC)CC(C)C1C | O=c1ccs[nH]1 | 195.243 | 54.1785 | 1.4585 | 4 | 0 | 22 | 39.07 |
CC=C1CN=C2SN=CN2N1C=O | CC=C1CN=C2SN=CN2N1C=O | true | CCC1CCC2CCCC2C1CC | C=C1CN=C2SN=CN2N1 | 196.235 | 51.884 | 0.6253 | 5 | 0 | 21 | 48.27 |
NC1=NC2=C(CCCC2=NN=C)S1 | C=NN=C1CCCc2sc(N)nc21 | false | CCCC1CCCC2CC(C)CC12 | N=C1CCCc2scnc21 | 194.263 | 55.5504 | 1.4663 | 5 | 1 | 23 | 63.63 |
CCC1=NSC(C=CC(O)C=O)=N1 | CCc1nsc(C=CC(O)C=O)n1 | false | CCC(C)CCC1CCC(CC)C1 | c1ncsn1 | 198.247 | 50.3918 | 0.6735 | 5 | 1 | 23 | 63.08 |
CC=C1CNC(=NC)N1S(C)(=O)=O | CC=C1CNC(=NC)N1S(C)(=O)=O | true | CCC1CCC(CC)C1C(C)(C)C | C=C1CNC(=N)N1 | 203.267 | 51.8015 | -0.2592 | 3 | 1 | 26 | 61.77 |
NC(=S)N1OC2(CNC2)C=CC1=O | NC(=S)N1OC2(C=CC1=O)CNC2 | false | CC(C)C1CC2(CCC2)CCC1C | O=C1C=CC2(CNC2)ON1 | 199.235 | 49.4571 | -1.098 | 4 | 2 | 22 | 67.59 |
C1C2OC2C2=C1N1SN=NC1=NC2 | C1N=C2N=NSN2C2=C1C1OC1C2 | false | C1CC2CCC3C4CC4CC3C2C1 | C1N=C2N=NSN2C2=C1C1OC1C2 | 194.219 | 46.892 | 1.1122 | 6 | 0 | 19 | 52.85 |
CS(=O)(=O)CC(=C)C1=CC(O)CO1 | C=C(CS(C)(=O)=O)C1=CC(O)CO1 | false | CC1CCC(C(C)CC(C)(C)C)C1 | C1=COCC1 | 204.247 | 48.8926 | -0.1378 | 4 | 1 | 25 | 63.6 |
CCC=CNC(=S)NC(=O)C(C)=O | CCC=CNC(=S)NC(=O)C(C)=O | true | CCCCCC(C)CC(C)C(C)C | 200.263 | 53.9884 | 0.4898 | 3 | 2 | 25 | 58.2 | |
OC1C2NNS(=O)(=O)C(C=C)C12O | C=CC1C2(O)C(O)C2NNS1(=O)=O | false | CCC1C(C)(C)CCC2C(C)C21C | O=S1(=O)CC2CC2NN1 | 206.223 | 43.9208 | -2.5472 | 5 | 4 | 23 | 98.66 |
NCCC1=COC2=C1SC=C2CN | NCCc1coc2c(CN)csc12 | false | CCCC1CCC2C(CC)CCC12 | c1cc2sccc2o1 | 196.275 | 54.7408 | 1.4542 | 4 | 2 | 25 | 65.18 |
OCC1=CC2OC1OC1=C2C=CS1 | OCC1=CC2OC1Oc1sccc12 | false | CCC1CC2CC1CC1CCCC12 | C1=CC2OC1Oc1sccc12 | 196.227 | 47.7298 | 1.4566 | 4 | 1 | 21 | 38.69 |
CC1(O)CC=C(C=C1)C1=NSC=N1 | CC1(O)C=CC(c2ncsn2)=CC1 | false | CC1(C)CCC(C2CCCC2)CC1 | C1=CC(c2ncsn2)=CCC1 | 194.259 | 52.2668 | 1.6324 | 4 | 1 | 23 | 46.01 |
CC1=C2N(SC(=O)N2C=N)C(N)=C1 | Cc1cc(N)n2sc(=O)n(C=N)c12 | false | CCC1C(C)CC2C(C)CC(C)C12 | O=c1[nH]c2cccn2s1 | 196.235 | 52.8651 | 0.50829 | 6 | 2 | 21 | 76.28 |
CC(N)=C(C(=O)C#N)C1=CN=NS1 | CC(N)=C(C(=O)C#N)c1cnns1 | false | CCC(C)C(C(C)C)C1CCCC1 | c1csnn1 | 194.219 | 47.3104 | 0.32048 | 6 | 1 | 19 | 92.66 |
CNCC(=C)C1=C(Cl)C(=O)N=NN1 | C=C(CNC)c1[nH]nnc(=O)c1Cl | false | CCCC(C)C1CCCC(C)C1C | O=c1cc[nH]nn1 | 200.629 | 50.6234 | 0.0509 | 4 | 2 | 22 | 70.67 |
O=C1CC2CN2C2=CSC(CO1)=C2 | O=C1CC2CN2c2csc(c2)CO1 | false | CC1CCC2CCC(C2)C2CC2C1 | O=C1CC2CN2c2csc(c2)CO1 | 195.243 | 49.866 | 1.3836 | 4 | 0 | 22 | 29.31 |
CN(C)N=C1NC=C(CON=C)S1 | C=NOCc1c[nH]c(=NN(C)C)s1 | false | CCCCC1CCC(CC(C)C)C1 | N=c1[nH]ccs1 | 200.267 | 52.2577 | 0.5857 | 5 | 1 | 25 | 52.98 |
CC1C2C(C)N3C=C(O)SC3=NN12 | CC1C2C(C)N2N=C2SC(O)=CN21 | false | CC1CC2CC3C(C)C3C(C)C2C1 | C1=CN2CC3CN3N=C2S1 | 197.263 | 52.1278 | 1.1379 | 5 | 1 | 24 | 38.84 |
CC1(O)C2NN=CS(=O)(=O)C12CO | CC1(O)C2NN=CS(=O)(=O)C21CO | false | CCC12C(CCCC1(C)C)C2(C)C | O=S1(=O)C=NNC2CC21 | 206.223 | 44.7761 | -2.188 | 6 | 3 | 23 | 98.99 |
CC1CN(CC1N)S(=O)(=O)C(O)=O | CC1CN(S(=O)(=O)C(=O)O)CC1N | false | CC1CC(C(C)(C)C(C)C)CC1C | C1CCNC1 | 208.239 | 45.657 | -0.7268 | 4 | 2 | 25 | 100.7 |
OC1=C(NC(S1)=NOCC=O)C=C | C=Cc1[nH]c(=NOCC=O)sc1O | false | CCCCCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 200.219 | 48.0045 | 0.456 | 5 | 2 | 21 | 74.68 |
NC(=O)C1=CN(C2CC2O1)C(N)=S | NC(=O)C1=CN(C(N)=S)C2CC2O1 | false | CC(C)C1CC2CC2C(C(C)C)C1 | C1=COC2CC2N1 | 199.235 | 49.1798 | -0.9702 | 3 | 2 | 22 | 81.58 |
ClC1=CNC(NCC2CC2)=NC1=N | N=c1nc(NCC2CC2)[nH]cc1Cl | false | CC1CCC(CCC2CC2)CC1C | N=c1cc[nH]c(NCC2CC2)n1 | 198.657 | 50.6661 | 1.36447 | 3 | 3 | 24 | 64.56 |
CC1=C(SC=C1N1CC1C=C)C#N | C=CC1CN1c1csc(C#N)c1C | false | CCC1CCC(C2CC2CC)C1C | c1cc(N2CC2)cs1 | 190.271 | 55.102 | 2.3028 | 3 | 0 | 23 | 26.8 |
O=C(C#C)C1CN1N=C1OC=NS1 | C#CC(=O)C1CN1N=c1ocns1 | false | CCC(C)C1CC1CC1CCCC1 | c1nsc(=NN2CC2)o1 | 195.203 | 44.277 | -0.5617 | 6 | 0 | 18 | 58.47 |
CC=C1CN2CS(=O)(=O)C1C21CC1 | CC=C1CN2CS(=O)(=O)C1C21CC1 | true | CCC1CC2CC(C)(C)C1C21CC1 | C=C1CN2CS(=O)(=O)C1C21CC1 | 199.275 | 50.0028 | 0.5354 | 3 | 0 | 26 | 37.38 |
O=S1(=O)CC2C(NCCN12)C1CO1 | O=S1(=O)CC2C(C3CO3)NCCN21 | false | CC1(C)CC2C(C3CC3)CCCC21 | O=S1(=O)CC2C(C3CO3)NCCN21 | 204.251 | 45.8115 | -1.629 | 4 | 1 | 25 | 61.94 |
CCCNC(C)S(=O)(=O)CC1CN1 | CCCNC(C)S(=O)(=O)CC1CN1 | true | CCCCC(C)C(C)(C)CC1CC1 | C1CN1 | 206.311 | 53.3332 | -0.2814 | 4 | 2 | 31 | 68.11 |
CNC1=CC2=C(S1)C(CO)=C(C)C2 | CNc1cc2c(s1)C(CO)=C(C)C2 | false | CCC1CC2CC(C)C(CC)C2C1 | C1=Cc2sccc2C1 | 195.287 | 57.2495 | 2.1117 | 3 | 2 | 26 | 32.26 |
OCC1CC2(CC2C=C)NC(=S)N1 | C=CC1CC12CC(CO)NC(=S)N2 | false | CCC1CC(C)CC2(C1)CC2CC | S=C1NCCC2(CC2)N1 | 198.291 | 55.3952 | 0.1598 | 2 | 3 | 27 | 44.29 |
NC=NOC1(CCO)CS(=O)(=O)C1 | NC=NOC1(CCO)CS(=O)(=O)C1 | true | CCCCC1(CCC)CC(C)(C)C1 | O=S1(=O)CCC1 | 208.239 | 46.852 | -1.5454 | 5 | 2 | 25 | 101.98 |
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