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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)CC(C#C)C(C=C)=NO | C#CC(CS(N)(=O)=O)C(C=C)=NO | false | CCC(CC)C(CC)CC(C)(C)C | 202.235 | 49.7157 | -0.4595 | 4 | 2 | 23 | 92.75 | |
NC1=C(CC=O)SC=C1C=CC#N | N#CC=Cc1csc(CC=O)c1N | false | CCCCC1CCC(CCC)C1C | c1ccsc1 | 192.243 | 53.1464 | 1.60848 | 4 | 1 | 21 | 66.88 |
NC(=S)N1C=C(N=N1)C(C=C)C=O | C=CC(C=O)c1cn(C(N)=S)nn1 | false | CCC(CC)C1CCC(C(C)C)C1 | c1c[nH]nn1 | 196.235 | 51.2074 | -0.1617 | 5 | 1 | 21 | 73.8 |
CC1=NOS(=O)(=O)CC(=C)CN1O | C=C1CN(O)C(C)=NOS(=O)(=O)C1 | false | CC1CC(C)C(C)CCC(C)(C)C1 | C=C1CNC=NOS(=O)(=O)C1 | 206.223 | 45.6133 | -0.0728 | 6 | 1 | 23 | 79.2 |
NS(=O)(=O)C1CC1C#CC=CC#N | N#CC=CC#CC1CC1S(N)(=O)=O | false | CCCCCCC1CC1C(C)(C)C | C1CC1 | 196.231 | 47.5312 | -0.25342 | 3 | 1 | 21 | 83.95 |
CC1=CC(C)=C2C1NS(=O)(=O)N2N | CC1=CC(C)=C2C1NS(=O)(=O)N2N | true | CC1CC(C)C2C1CC(C)(C)C2C | O=S1(=O)NC2=CC=CC2N1 | 201.251 | 48.3269 | -0.3874 | 3 | 2 | 24 | 75.43 |
CN(OC1(C)CCNS1(=O)=O)C=N | CN(C=N)OC1(C)CCNS1(=O)=O | false | CCC(C)CC1(C)CCCC1(C)C | O=S1(=O)CCCN1 | 207.255 | 47.5762 | -0.50383 | 4 | 2 | 26 | 82.49 |
O=C1C(C#N)C2OC2C2=CSC=C12 | N#CC1C(=O)c2cscc2C2OC12 | false | CCC1C(C)C2CCCC2C2CC12 | O=C1CC2OC2c2cscc21 | 191.211 | 45.3665 | 1.52408 | 4 | 0 | 18 | 53.39 |
CCC(C)C1OS(=O)(=O)C1(C)NC | CCC(C)C1OS(=O)(=O)C1(C)NC | true | CCC(C)C1CC(C)(C)C1(C)CC | O=S1(=O)CCO1 | 207.295 | 50.7125 | 0.6967 | 4 | 1 | 30 | 55.4 |
NC(=S)NC(=C)C1OC2=CNN=C12 | C=C(NC(N)=S)C1Oc2c[nH]nc21 | false | CC(C)CC(C)C1CC2CCCC21 | c1[nH]nc2c1OC2 | 196.235 | 51.0178 | 0.1901 | 3 | 3 | 21 | 75.96 |
CCNC1=NC=C(S1)C1NC1(C)C | CCNc1ncc(C2NC2(C)C)s1 | false | CCCC1CCC(C2CC2(C)C)C1 | c1ncc(C2CN2)s1 | 197.307 | 56.2334 | 1.9978 | 4 | 2 | 28 | 46.86 |
ClC1=CN=CC=C1CC1=CNN=N1 | Clc1cnccc1Cc1c[nH]nn1 | false | CC1CCCCC1CC1CCCC1 | c1cc(Cc2c[nH]nn2)ccn1 | 194.625 | 48.4357 | 1.4439 | 3 | 1 | 20 | 54.46 |
O=C1OCC2C(CS2(=O)=O)C2OC12 | O=C1OCC2C(CS2(=O)=O)C2OC12 | true | CC1CCC2C(CC2(C)C)C2CC12 | O=C1OCC2C(CS2(=O)=O)C2OC12 | 204.203 | 40.6848 | -1.2762 | 5 | 0 | 21 | 72.97 |
COCC1=C(CN)N2N=CN=C2S1 | COCc1sc2ncnn2c1CN | false | CCCC1CC2CCCC2C1CC | c1nc2sccn2n1 | 198.251 | 49.4684 | 0.3959 | 6 | 1 | 23 | 65.44 |
NC12CC1N(NC2=O)C(=S)N1CC1 | NC12CC1N(C(=S)N1CC1)NC2=O | false | CC(C1CC1)C1CC(C)C2(C)CC12 | O=C1NN(C(=S)N2CC2)C2CC12 | 198.251 | 49.4761 | -1.5965 | 3 | 2 | 23 | 61.37 |
CC12CC1(O)C(NC(N)=S)C(=O)O2 | CC12CC1(O)C(NC(N)=S)C(=O)O2 | true | CC(C)CC1C(C)CC2(C)CC12C | O=C1CC2CC2O1 | 202.235 | 47.7729 | -1.3615 | 4 | 3 | 23 | 84.58 |
CN1NS(=O)(=O)COC=CCC1=O | CN1NS(=O)(=O)COC=CCC1=O | true | CC1CCCCCC(C)(C)CC1C | O=C1CC=COCS(=O)(=O)NN1 | 206.223 | 44.5345 | -0.8293 | 4 | 1 | 23 | 75.71 |
CC1C2C(O)C1(C=O)C(=C)S2(=O)=O | C=C1C2(C=O)C(C)C(C2O)S1(=O)=O | false | CCC12C(C)C(C1C)C(C)(C)C2C | C=C1C2CC(C2)S1(=O)=O | 202.231 | 45.5156 | -0.507 | 4 | 1 | 23 | 71.44 |
NC1C(O)C2OS(=O)(=O)CC1C2=C | C=C1C2CS(=O)(=O)OC1C(O)C2N | false | CC1C(C)C2CC(C)(C)CC1C2C | C=C1C2CCC1OS(=O)(=O)C2 | 205.235 | 45.272 | -1.4108 | 5 | 2 | 24 | 89.62 |
NC(=S)N1CC(C1)C1CNC(=O)N1 | NC(=S)N1CC(C2CNC(=O)N2)C1 | false | CC1CCC(C2CC(C(C)C)C2)C1 | O=C1NCC(C2CNC2)N1 | 200.267 | 52.1708 | -1.1568 | 2 | 3 | 25 | 70.39 |
CN(C)C=C(C1CN1)S(=O)(=O)C#N | CN(C)C=C(C1CN1)S(=O)(=O)C#N | true | CCC(C)(C)C(CC(C)C)C1CC1 | C1CN1 | 201.251 | 48.0935 | -0.74292 | 5 | 1 | 24 | 83.11 |
CC(CO)C12NN=CC1NS2(=O)=O | CC(CO)C12NN=CC1NS2(=O)=O | true | CCC(C)C12CCCC1CC2(C)C | O=S1(=O)NC2C=NNC21 | 205.239 | 46.452 | -1.7983 | 5 | 3 | 24 | 90.79 |
CC1=CC2=C(SC(O)=C2)C11CCN1 | CC1=Cc2cc(O)sc2C12CCN2 | false | CC1CC2CC(C)C3(CCC3)C2C1 | C1=CC2(CCN2)c2sccc21 | 193.271 | 53.9325 | 2.0592 | 3 | 2 | 24 | 32.26 |
C=CN1C=C2C(NC=O)=NSC2=N1 | C=Cn1cc2c(NC=O)nsc2n1 | false | CCCC1CCC2CC(CC)CC12 | c1nsc2n[nH]cc12 | 194.219 | 51.4787 | 1.1616 | 5 | 1 | 19 | 59.81 |
C1C2C=CC3=CSN=C3CCCN12 | C1=CC2CN2CCCc2nscc21 | false | C1CC2CCCC3CC3CCC2C1 | C1=CC2CN2CCCc2nscc21 | 192.287 | 54.83 | 1.7867 | 3 | 0 | 25 | 15.9 |
CC(C)N1C(=N)SN=C1C1CCN1 | CC(C)n1c(C2CCN2)nsc1=N | false | CC(C)C1C(C)CCC1C1CCC1 | N=c1[nH]c(C2CCN2)ns1 | 198.295 | 51.7044 | 1.03937 | 5 | 2 | 27 | 53.7 |
OC12COC3CC13S(=O)(=O)CC=C2 | O=S1(=O)CC=CC2(O)COC3CC321 | false | CC1(C)CCCC2(C)CCC3CC312 | O=S1(=O)CC=CC2COC3CC231 | 202.231 | 44.9646 | -0.7566 | 4 | 1 | 23 | 63.6 |
COC1=NS(=O)(=O)N(C)C1=CCO | COC1=NS(=O)(=O)N(C)C1=CCO | true | CCCC1C(CC)CC(C)(C)C1C | C=C1C=NS(=O)(=O)N1 | 206.223 | 46.2956 | -0.9023 | 4 | 1 | 23 | 79.2 |
O=S1(=O)CCCCNC2C=CC1=C2 | O=S1(=O)CCCCNC2C=CC1=C2 | true | CC1(C)CCCCCC2CCC1C2 | O=S1(=O)CCCCNC2C=CC1=C2 | 199.275 | 52.0345 | 0.6069 | 3 | 1 | 26 | 46.17 |
CC1=NC=C(S1)C1CNC(=N)CN1 | Cc1ncc(C2CNC(=N)CN2)s1 | false | CC1CCC(C2CCC(C)C2)CC1 | N=C1CNC(c2cncs2)CN1 | 196.279 | 53.3241 | 0.66269 | 4 | 3 | 25 | 60.8 |
CC12CC(NC3=C1C=CO3)S2(=O)=O | CC12CC(Nc3occc31)S2(=O)=O | false | CC1(C)C2CC3CCCC3C1(C)C2 | O=S1(=O)C2CC1c1ccoc1N2 | 199.231 | 47.0075 | 1.0649 | 4 | 1 | 22 | 59.31 |
O=S1(=O)C2C3OC1C1=C(N=NN1)C23 | O=S1(=O)C2OC3C(c4nn[nH]c42)C31 | false | CC1(C)C2CC3C(C4CCCC42)C31 | O=S1(=O)C2OC3C(c4nn[nH]c42)C31 | 199.191 | 39.4455 | -0.9037 | 5 | 1 | 18 | 84.94 |
CC12NN(CC1C(O)C=C2)C(N)=S | CC12C=CC(O)C1CN(C(N)=S)N2 | false | CC(C)C1CC2C(C)CCC2(C)C1 | C1=CC2NNCC2C1 | 199.279 | 53.6689 | -0.6442 | 3 | 3 | 26 | 61.52 |
NC1CC2(CO2)C2C1C1=CSC=C21 | NC1CC2(CO2)C2c3cscc3C12 | false | CC1CC2(CC2)C2C3CCCC3C12 | c1scc2c1C1CCC3(CO3)C21 | 193.271 | 51.0764 | 1.4289 | 3 | 1 | 24 | 38.55 |
NCC1(CN1C(N)=S)C1CC=CC1 | NCC1(C2CC=CC2)CN1C(N)=S | false | CCC1(C2CCCC2)CC1C(C)C | C1=CCC(C2CN2)C1 | 197.307 | 57.1408 | 0.2093 | 2 | 2 | 28 | 55.05 |
CCC1CC(C(=O)C(C)C)S1(=O)=O | CCC1CC(C(=O)C(C)C)S1(=O)=O | true | CCC1CC(C(C)C(C)C)C1(C)C | O=S1(=O)CCC1 | 204.291 | 51.2488 | 1.1772 | 3 | 0 | 29 | 51.21 |
O=S1(=O)OC2C=CCC1C2C1CC1 | O=S1(=O)OC2C=CCC1C2C1CC1 | true | CC1(C)CC2CCCC1C2C1CC1 | O=S1(=O)OC2C=CCC1C2C1CC1 | 200.259 | 47.5518 | 1.0697 | 3 | 0 | 25 | 43.37 |
NC(=S)N1CC2C1CC1=CC=NN21 | NC(=S)N1CC2C1Cc1ccnn12 | false | CC(C)C1CC2C3CCCC3CC12 | c1cc2n(n1)C1CNC1C2 | 194.263 | 52.2474 | -0.0919 | 3 | 1 | 23 | 47.08 |
CC(=C)CNN1SC(O)=C(O)C1=O | C=C(C)CNn1sc(O)c(O)c1=O | false | CC(C)CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 202.235 | 50.9503 | 0.4406 | 6 | 3 | 23 | 74.49 |
O=C1CC2CNC3=C(CC12)SC=N3 | O=C1CC2CNc3ncsc3CC12 | false | CC1CC2CCC3CCCC3CC12 | O=C1CC2CNc3ncsc3CC12 | 194.259 | 50.9117 | 1.3163 | 4 | 1 | 23 | 41.99 |
CCCNC1C2OC2S(=O)(=O)C1=O | CCCNC1C(=O)S(=O)(=O)C2OC12 | false | CCCCC1C2CC2C(C)(C)C1C | O=C1CC2OC2S1(=O)=O | 205.235 | 44.6695 | -0.9655 | 5 | 1 | 24 | 75.77 |
CC(=C)N1OC2=C(SNC2=O)C1=O | C=C(C)n1oc2c(=O)[nH]sc2c1=O | false | CC(C)C1CC2C(C)CCC2C1C | O=c1[nH]sc2c(=O)[nH]oc12 | 198.203 | 49.9757 | 0.8349 | 5 | 1 | 19 | 68 |
CC(C)CCC=CC=NNC(N)=S | CC(C)CCC=CC=NNC(N)=S | true | CC(C)CCCCCCCC(C)C | 199.323 | 61.6251 | 1.7978 | 2 | 2 | 30 | 50.41 | |
CC(N)=C1C2OC2C2CC2S1(=O)=O | CC(N)=C1C2OC2C2CC2S1(=O)=O | true | CC(C)C1C2CC2C2CC2C1(C)C | C=C1C2OC2C2CC2S1(=O)=O | 201.247 | 46.3632 | -0.2391 | 4 | 1 | 24 | 72.69 |
O=S1(=O)C=CC2CC12C#CC1CO1 | O=S1(=O)C=CC2CC21C#CC1CO1 | false | CC1(C)CCC2CC21CCC1CC1 | O=S1(=O)C=CC2CC21C#CC1CO1 | 196.227 | 46.4138 | 0.0894 | 3 | 0 | 21 | 46.67 |
COC=C(CN)C1(N)CNS1(=O)=O | COC=C(CN)C1(N)CNS1(=O)=O | true | CCCC(CC)C1(C)CCC1(C)C | O=S1(=O)CCN1 | 207.255 | 47.9873 | -1.9366 | 5 | 3 | 26 | 107.44 |
NC1C2CC(C(O)C12)C1=CSC=N1 | NC1C2CC(c3cscn3)C(O)C12 | false | CC1C(C2CCCC2)CC2C(C)C12 | c1nc(C2CC3CC3C2)cs1 | 196.275 | 50.4342 | 0.5646 | 4 | 2 | 25 | 59.14 |
NCCN1CC(N)=C(C=C)S1(=O)=O | C=CC1=C(N)CN(CCN)S1(=O)=O | false | CCCC1CC(C)C(CC)C1(C)C | O=S1(=O)C=CCN1 | 203.267 | 50.9576 | -1.0532 | 4 | 2 | 26 | 89.42 |
OCC1(CNC(=S)N1OC=O)C=C | C=CC1(CO)CNC(=S)N1OC=O | false | CCCC1C(C)CCC1(CC)CC | S=C1NCCN1 | 202.235 | 49.6025 | -0.8184 | 4 | 2 | 23 | 61.8 |
NS(=O)(=O)C1CC2COCC22CN12 | NS(=O)(=O)C1CC2COCC23CN13 | false | CC(C)(C)C1CC2CCCC23CC13 | C1CN2CC23COCC13 | 204.251 | 45.2582 | -1.2945 | 4 | 1 | 25 | 72.4 |
CCNC1=CNN=C2SNC(C)=C12 | CCNC1=CNN=C2SNC(C)=C12 | true | CCCC1CCCC2CCC(C)C12 | C1=CC2=CNSC2=NN1 | 196.279 | 55.7571 | 0.8794 | 5 | 3 | 25 | 48.45 |
CC1COCC1=CC(=O)S(O)(=O)=O | CC1COCC1=CC(=O)S(=O)(=O)O | false | CC1CCCC1CC(C)C(C)(C)C | C=C1CCOC1 | 206.219 | 44.6216 | -0.0065 | 4 | 1 | 23 | 80.67 |
COC(C)=CCN1OC(=O)C(Cl)=C1 | COC(C)=CCn1cc(Cl)c(=O)o1 | false | CCC(C)CCC1CC(C)C(C)C1 | O=c1cc[nH]o1 | 203.625 | 48.744 | 1.6449 | 4 | 0 | 23 | 44.37 |
NC1=C2N=COC2=C(S1)C(=O)C#N | N#CC(=O)c1sc(N)c2ncoc12 | false | CCC(C)C1CC(C)C2CCCC21 | c1nc2cscc2o1 | 193.187 | 46.2419 | 1.17778 | 6 | 1 | 16 | 92.91 |
CNN=CC(=O)S(=O)(=O)C=CCO | CNN=CC(=O)S(=O)(=O)C=CCO | true | CCCCC(C)C(C)(C)CCCC | 206.223 | 47.7043 | -1.361 | 6 | 2 | 23 | 95.83 | |
OC1=CC=C(N1)N1CS(=O)(=O)N=C1 | O=S1(=O)CN(c2ccc(O)[nH]2)C=N1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | O=S1(=O)CN(c2ccc[nH]2)C=N1 | 201.207 | 47.2153 | -0.1441 | 4 | 2 | 20 | 85.76 |
O=CCOCCNC1CNS1(=O)=O | O=CCOCCNC1CNS1(=O)=O | true | CCCCCCCC1CCC1(C)C | O=S1(=O)CCN1 | 208.239 | 45.5962 | -1.9494 | 5 | 2 | 25 | 84.5 |
CC=C1CC(NN(C)S1(=O)=O)=NN | CC=C1CC(=NN)NN(C)S1(=O)=O | false | CCC1CC(C)C(C)(C)C(CC)C1 | C=C1CC(=N)NNS1(=O)=O | 204.255 | 49.8149 | -0.6677 | 4 | 2 | 25 | 87.79 |
NC1=C(SC=C1)N1N=C2COC2=N1 | Nc1ccsc1-n1nc2c(n1)OC2 | false | CC1CCCC1C1CC2CCC2C1 | c1csc(-n2nc3c(n2)OC3)c1 | 194.219 | 47.9804 | 0.8034 | 6 | 1 | 19 | 65.96 |
C1OC1C1C=COC1C1=NSN=N1 | C1=CC(C2CO2)C(c2nnsn2)O1 | false | C1CCC(C2CCCC2C2CC2)C1 | C1=CC(C2CO2)C(c2nnsn2)O1 | 197.219 | 43.9 | 0.5331 | 6 | 0 | 20 | 60.43 |
CC(O)C(=C)OC1=C(O)SC(N)=C1 | C=C(Oc1cc(N)sc1O)C(C)O | false | CC1CC(C)C(CC(C)C(C)C)C1 | c1ccsc1 | 201.247 | 51.845 | 1.3092 | 5 | 3 | 24 | 75.71 |
CC1OC=CS(=O)(=O)C2=C1OCO2 | CC1OC=CS(=O)(=O)C2=C1OCO2 | true | CC1CCCC(C)(C)C2CCCC12 | O=S1(=O)C=COCC2=C1OCO2 | 204.203 | 42.6698 | 0.4645 | 5 | 0 | 21 | 61.83 |
O=S1(=O)OCC2C1C=NOC2C#C | C#CC1ON=CC2C1COS2(=O)=O | false | CCC1CCCC2C1CCC2(C)C | O=S1(=O)OCC2CON=CC21 | 201.203 | 44.3478 | -0.651 | 5 | 0 | 20 | 64.96 |
C=CC1=CNC2=C1C(=NS2)C1CN1 | C=Cc1c[nH]c2snc(C3CN3)c12 | false | CCC1CCC2CCC(C3CC3)C12 | c1cc2c(C3CN3)nsc2[nH]1 | 191.259 | 54.8054 | 1.9117 | 3 | 2 | 22 | 50.62 |
ClC1=CNC2=C1N=CN2C(=O)C#N | N#CC(=O)n1cnc2c(Cl)c[nH]c21 | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2nc[nH]c2[nH]1 | 194.581 | 45.3332 | 1.18158 | 4 | 1 | 16 | 74.47 |
O=CN1C=CC2=CSN=C2NN=C1 | O=Cn1ccc2csnc2[nH]nc1 | false | CCC1CCCC2CCCC2CC1 | c1cc2csnc2[nH]nc[nH]1 | 194.219 | 49.5322 | 0.9836 | 5 | 1 | 19 | 63.57 |
NC1C2=CCCC2OC2=NSN=C12 | NC1C2=CCCC2Oc2nsnc21 | false | CC1C2CCCC2CC2CCCC21 | C1=C2Cc3nsnc3OC2CC1 | 195.247 | 48.5704 | 1.0191 | 5 | 1 | 22 | 61.03 |
CC(OC(C)=C)C1=NSC(CN)=C1 | C=C(C)OC(C)c1cc(CN)sn1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1cnsc1 | 198.291 | 54.3194 | 2.213 | 4 | 1 | 27 | 48.14 |
CC1CCC1C(O)S(=O)(=O)C(C)=O | CC(=O)S(=O)(=O)C(O)C1CCC1C | false | CC1CCC1C(C)C(C)(C)C(C)C | C1CCC1 | 206.263 | 47.4956 | 0.3122 | 4 | 1 | 27 | 71.44 |
CC1=C(C)N2C(NC3=CSN=C23)=N1 | Cc1nc2[nH]c3csnc3n2c1C | false | CC1CC2CC3CCCC3C2C1C | c1cn2c(n1)[nH]c1csnc12 | 192.247 | 52.1947 | 1.88894 | 4 | 1 | 21 | 45.98 |
CNN=CN(C(N)=S)C(OC)=CC | CC=C(OC)N(C=NNC)C(N)=S | false | CCCCC(C(C)C)C(CC)CC | 202.283 | 56.9421 | 0.2024 | 4 | 2 | 27 | 62.88 | |
CC(C)=C(C)OS(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)OC(C)=C(C)C | false | CCCCC(C)(C)CC(C)C(C)C | 200.259 | 52.0258 | 1.7935 | 3 | 0 | 25 | 43.37 | |
OC1C2C1C(=O)CC1=C2SC(=N)N1 | N=c1[nH]c2c(s1)C1C(O)C1C(=O)C2 | false | CC1CC2CC(C)C3C(C)C3C2C1 | N=c1[nH]c2c(s1)C1CC1C(=O)C2 | 196.231 | 45.4732 | -0.24483 | 4 | 3 | 21 | 76.94 |
NS(=O)(=O)N1C=CC(O)=C1N1CC1 | NS(=O)(=O)n1ccc(O)c1N1CC1 | false | CC1CCC(C(C)(C)C)C1C1CC1 | c1c[nH]c(N2CC2)c1 | 203.223 | 46.815 | -0.9347 | 5 | 2 | 22 | 88.33 |
CC(CC(=O)C1=CSN=C1N)C=O | CC(C=O)CC(=O)c1csnc1N | false | CCC(C)CC(C)C1CCCC1C | c1cnsc1 | 198.247 | 50.7019 | 1.1331 | 5 | 1 | 23 | 73.05 |
CC(C#N)C1=C(C=C)C(C)=C(C)S1 | C=Cc1c(C(C)C#N)sc(C)c1C | false | CCC(C)C1CC(C)C(C)C1CC | c1ccsc1 | 191.299 | 57.912 | 3.63502 | 2 | 0 | 26 | 23.79 |
OS(=O)(=O)C(=C)CN=C1CCNN1 | C=C(CN=C1CCNN1)S(=O)(=O)O | false | CC(CCC1CCCC1)C(C)(C)C | N=C1CCNN1 | 205.239 | 48.746 | -0.7157 | 4 | 3 | 24 | 90.79 |
CCC1=NC=CC(=O)C2=CSN=C12 | CCc1nccc(=O)c2csnc12 | false | CCC1CCCC(C)C2CCCC12 | O=c1ccncc2nscc12 | 192.243 | 53.063 | 1.6139 | 4 | 0 | 21 | 42.85 |
CCCC(=O)CC1OS(=O)(=O)C1O | CCCC(=O)CC1OS(=O)(=O)C1O | true | CCCC(C)CC1CC(C)(C)C1C | O=S1(=O)CCO1 | 208.235 | 44.3316 | -0.2073 | 5 | 1 | 25 | 80.67 |
NC1CN2C1=CC=C2NS(N)(=O)=O | NC1Cn2c(NS(N)(=O)=O)ccc21 | false | CC1CC2C(CC(C)(C)C)CCC12 | c1cc2n(c1)CC2 | 202.239 | 48.0903 | -0.8831 | 4 | 3 | 23 | 103.14 |
NNC(=S)N1CC2C3CC3C3C2C13 | NNC(=S)N1CC2C3CC3C3C2C31 | false | CCC(C)C1CC2C3CC3C3C1C23 | C1NC2C3C1C1CC1C23 | 195.291 | 52.4821 | -0.0693 | 2 | 2 | 26 | 41.29 |
CCCNC12CC1(O)S(=O)(=O)CC2 | CCCNC12CCS(=O)(=O)C1(O)C2 | false | CCCCC12CCC(C)(C)C1(C)C2 | O=S1(=O)CCC2CC21 | 205.279 | 48.9953 | -0.3644 | 4 | 2 | 28 | 66.4 |
CC12OC1C=NNC2CS(O)(=O)=O | CC12OC1C=NNC2CS(=O)(=O)O | false | CC(C)(C)CC1CCCC2CC12C | C1=NNCC2OC12 | 206.223 | 45.1093 | -1.0107 | 5 | 2 | 23 | 91.29 |
OCCNN1C=CC(Cl)=C(O)C1=N | N=c1c(O)c(Cl)ccn1NCCO | false | CCCCC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 203.629 | 48.275 | -0.13763 | 5 | 4 | 23 | 81.27 |
O=S1(=O)C=CC2NCC22CCNC12 | O=S1(=O)C=CC2NCC23CCNC31 | false | CC1(C)CCC2CCC23CCCC13 | O=S1(=O)C=CC2NCC23CCNC31 | 200.263 | 48.6912 | -0.7939 | 4 | 2 | 25 | 58.2 |
COC1=CC(=CN1C)C1=NSN=N1 | COc1cc(-c2nnsn2)cn1C | false | CCC1CC(C2CCCC2)CC1C | c1cc(-c2nnsn2)c[nH]1 | 196.235 | 48.663 | 0.9472 | 6 | 0 | 21 | 52.83 |
CC(=CCO)C1NS(=O)(=O)C1C=C | C=CC1C(C(C)=CCO)NS1(=O)=O | false | CCCC(C)C1CC(C)(C)C1CC | O=S1(=O)CCN1 | 203.263 | 50.6713 | -0.2188 | 3 | 2 | 26 | 66.4 |
CNC(=N)C(CN)CC1=NSC=C1 | CNC(=N)C(CN)Cc1ccsn1 | false | CCC(C)C(CC)CC1CCCC1 | c1cnsc1 | 198.295 | 55.1488 | 0.45717 | 4 | 3 | 27 | 74.79 |
CC1N=C2SNC=C2C1C=CC#N | CC1N=C2SNC=C2C1C=CC#N | true | CCCCC1C(C)CC2CCCC21 | C1=C2CCN=C2SN1 | 191.259 | 53.9497 | 1.61828 | 4 | 1 | 22 | 48.18 |
ON=C1COC2=NN=CC2S1(=O)=O | O=S1(=O)C(=NO)COC2=NN=CC21 | false | CCC1CCC2CCCC2C1(C)C | N=C1COC2=NN=CC2S1(=O)=O | 203.179 | 43.8083 | -1.0144 | 7 | 1 | 18 | 100.68 |
CC=C1OCC(CN)N(C)S1(=O)=O | CC=C1OCC(CN)N(C)S1(=O)=O | true | CCC1CCC(CC)C(C)(C)C1C | C=C1OCCNS1(=O)=O | 206.267 | 49.2342 | -0.5332 | 4 | 1 | 27 | 72.63 |
COC(=N)NC1=C2CCN2C(=O)S1 | COC(=N)Nc1sc(=O)n2c1CC2 | false | CCC(C)CC1CC(C)C2CCC12 | O=c1scc2n1CC2 | 199.235 | 50.6414 | 0.45897 | 5 | 2 | 22 | 67.11 |
COC1=NCC(=C)C2=CSC(=N)N12 | C=C1CN=C(OC)n2c1csc2=N | false | CCC1CCC(C)C2CCC(C)C12 | C=C1CN=Cn2c1csc2=N | 195.247 | 51.9067 | 0.90637 | 5 | 1 | 22 | 50.37 |
CN(C)C1=C(Cl)C(N)=C(Cl)C(=O)O1 | CN(C)c1oc(=O)c(Cl)c(N)c1Cl | false | CC(C)C1CC(C)C(C)C(C)C1C | O=c1cccco1 | 223.059 | 53.7374 | 1.5948 | 4 | 1 | 21 | 59.47 |
CCCOS(=O)(=O)CN(C)CCO | CCCOS(=O)(=O)CN(C)CCO | true | CCCCC(C)(C)CC(C)CCC | 211.283 | 49.7456 | -0.3756 | 5 | 1 | 30 | 66.84 | |
CC(C)N(O)S(=O)(=O)N(C)C=NO | CC(C)N(O)S(=O)(=O)N(C)C=NO | true | CCCC(C)C(C)(C)C(C)C(C)C | 211.243 | 45.7228 | -0.3199 | 5 | 2 | 26 | 93.44 | |
NCC=C1CNC=NC2=CSN=C12 | NCC=C1CNC=Nc2csnc21 | false | CCCC1CCCCC2CCCC12 | C=C1CNC=Nc2csnc21 | 194.263 | 55.3001 | 0.7482 | 5 | 2 | 23 | 63.3 |
CCC(CN)C1=C(N=CS1)C(O)=O | CCC(CN)c1scnc1C(=O)O | false | CCC(CC)C1CCCC1C(C)C | c1cscn1 | 200.263 | 51.1597 | 1.2936 | 4 | 2 | 25 | 76.21 |
OCC1NC1C(=O)CS(=O)(=O)C#C | C#CS(=O)(=O)CC(=O)C1NC1CO | false | CCC1CC1C(C)CC(C)(C)CC | C1CN1 | 203.219 | 45.4243 | -2.1063 | 5 | 2 | 22 | 93.38 |
CNC1C=NN=C1C(C)S(C)(=O)=O | CNC1C=NN=C1C(C)S(C)(=O)=O | true | CCC1CCCC1C(C)C(C)(C)C | C1=NN=CC1 | 203.267 | 53.0805 | -0.5521 | 5 | 1 | 26 | 70.89 |
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