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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NC(=S)N2CCC(C=O)=CC12 | CC1NC(=S)N2CCC(C=O)=CC12 | true | CCC1CCC2C(C)CC(C)C2C1 | S=C1NCC2C=CCCN12 | 196.275 | 54.4537 | 0.4626 | 2 | 1 | 25 | 32.34 |
CC1=C2C(CN2C(C)=C1Cl)C=NO | Cc1c(Cl)c(C)n2c1C(C=NO)C2 | false | CCCC1CC2C(C)C(C)C(C)C12 | c1cc2n(c1)CC2 | 198.653 | 51.9355 | 2.31554 | 3 | 1 | 24 | 37.52 |
CC12NC1C(O)C(C=C)=CS2(=O)=O | C=CC1=CS(=O)(=O)C2(C)NC2C1O | false | CCC1CC(C)(C)C2(C)CC2C1C | O=S1(=O)C=CCC2NC21 | 201.247 | 48.5353 | -0.4664 | 4 | 2 | 24 | 76.31 |
CN1CC(N)CC1C1=CSNC1=O | CN1CC(N)CC1c1cs[nH]c1=O | false | CC1CC(C)C(C2CCCC2C)C1 | O=c1[nH]scc1C1CCCN1 | 199.279 | 52.9031 | 0.1403 | 4 | 2 | 26 | 62.12 |
O=C1NCCN1NCC1=CSN=C1 | O=C1NCCN1NCc1cnsc1 | false | CC1CCCC1CCC1CCCC1 | O=C1NCCN1NCc1cnsc1 | 198.251 | 49.0584 | 0.1729 | 4 | 2 | 23 | 57.26 |
CC=NN=C1SNN=C1C(C)C=O | CC=NN=c1s[nH]nc1C(C)C=O | false | CCCCC1CCCC1C(C)CC | N=c1cn[nH]s1 | 198.251 | 50.6727 | 0.68 | 5 | 1 | 23 | 70.47 |
CC1CS(=O)(=O)N(C)C=C1C(O)=O | CC1CS(=O)(=O)N(C)C=C1C(=O)O | false | CC(C)C1CC(C)C(C)(C)CC1C | O=S1(=O)CCC=CN1 | 205.235 | 46.4326 | -0.1338 | 3 | 1 | 24 | 74.68 |
CNC(CC1=CSC(=N)N1)C(C)=C | C=C(C)C(Cc1csc(=N)[nH]1)NC | false | CCC(CC1CCC(C)C1)C(C)C | N=c1[nH]ccs1 | 197.307 | 55.8901 | 1.26227 | 3 | 3 | 28 | 51.67 |
CC1=NC(=CS1)C(CC(O)=O)=NO | Cc1nc(C(CC(=O)O)=NO)cs1 | false | CCC(CC(C)C)C1CCC(C)C1 | c1cscn1 | 200.219 | 47.4273 | 1.10452 | 5 | 2 | 21 | 82.78 |
COC12C3CCC1ON(C23)C(N)=S | COC12C3CCC1C2N(C(N)=S)O3 | false | CCC12C3CCC1C2C(C(C)C)C3 | C1CC2C3NOC1C23 | 200.263 | 49.7494 | 0.0232 | 3 | 1 | 25 | 47.72 |
CCC1CCCNC2=CNC(S2)=N1 | CCC1CCCNC2=CNC(=N1)S2 | false | CCC1CCCCC2CCC(C1)C2 | C1=C2NCCCCN=C(N1)S2 | 197.307 | 57.5604 | 1.6397 | 4 | 2 | 28 | 36.42 |
COS(=O)(=O)C1N(NCC1=O)C=N | COS(=O)(=O)C1C(=O)CNN1C=N | false | CCC1CCC(C)C1C(C)(C)CC | O=C1CNNC1 | 207.211 | 43.3492 | -1.71493 | 6 | 2 | 22 | 99.56 |
OC1CC11OC2=NN=CC2S1(=O)=O | O=S1(=O)C2C=NN=C2OC12CC2O | false | CC1CC12CC1CCCC1C2(C)C | O=S1(=O)C2C=NN=C2OC12CC2 | 202.191 | 43.0746 | -1.3412 | 6 | 1 | 19 | 88.32 |
CNS(=O)(=O)N1C(C)=CC(N)C1=C | C=C1C(N)C=C(C)N1S(=O)(=O)NC | false | CCC(C)(C)C1C(C)CC(C)C1C | C=C1CC=CN1 | 203.267 | 50.6909 | -0.489 | 3 | 2 | 26 | 75.43 |
C=C1ON2N=NC(=O)C=C2S1(=O)=O | C=C1On2nnc(=O)cc2S1(=O)=O | false | CC1CCC2CC(C)C(C)(C)C2C1 | C=C1On2nnc(=O)cc2S1(=O)=O | 201.163 | 39.1978 | -1.6746 | 7 | 0 | 16 | 91.15 |
CC1OCC2CC2S(=O)(=O)N(C)O1 | CC1OCC2CC2S(=O)(=O)N(C)O1 | true | CC1CCC2CC2C(C)(C)C(C)C1 | O=S1(=O)NOCOCC2CC21 | 207.251 | 45.0768 | -0.0557 | 4 | 0 | 26 | 55.84 |
NN=C1C=CC=C(Cl)C2=NSC=C12 | NN=c1cccc(Cl)c2nscc12 | false | CCC1CCCC(C)C2CCCC12 | N=c1ccccc2nscc12 | 211.677 | 54.3804 | 1.7241 | 4 | 1 | 19 | 51.27 |
O=S1(=O)CCC(OC1)C1=COC=N1 | O=S1(=O)CCC(c2cocn2)OC1 | false | CC1(C)CCC(C2CCCC2)CC1 | O=S1(=O)CCC(c2cocn2)OC1 | 203.219 | 43.5998 | 0.5083 | 5 | 0 | 22 | 69.4 |
OC1CNC(=S)N(C1)C1(CC1)C=O | O=CC1(N2CC(O)CNC2=S)CC1 | false | CCC1(C2CC(C)CCC2C)CC1 | S=C1NCCCN1C1CC1 | 200.263 | 51.3425 | -0.7311 | 3 | 2 | 25 | 52.57 |
O=S1(=O)OC=COCC2=NNCC12 | O=S1(=O)OC=COCC2=NNCC21 | false | CC1(C)CCCCCC2CCCC21 | O=S1(=O)OC=COCC2=NNCC21 | 204.207 | 44.3225 | -0.838 | 6 | 1 | 21 | 76.99 |
CC1=COS(=O)(=O)C1N=C(N)CN | CC1=COS(=O)(=O)C1N=C(N)CN | true | CCC(C)CC1C(C)CCC1(C)C | O=S1(=O)CC=CO1 | 205.239 | 48.2266 | -1.1078 | 5 | 2 | 24 | 107.77 |
CON1C2C(CS1(=O)=O)C2C=NN | CON1C2C(C=NN)C2CS1(=O)=O | false | CCCC1C2CC(C)(C)C(CC)C12 | O=S1(=O)CC2CC2N1 | 205.239 | 46.0822 | -1.2477 | 5 | 1 | 24 | 84.99 |
N=C1SC(=O)NN1C1=CC2CN2C1 | N=c1sc(=O)[nH]n1C1=CC2CN2C1 | false | CC1CC(C)C(C2CC3CC3C2)C1 | N=c1sc(=O)[nH]n1C1=CC2CN2C1 | 196.235 | 48.4184 | -0.74393 | 5 | 2 | 21 | 64.65 |
OCCC12CC1N=C1C=CSN1C2 | OCCC12CC1N=C1C=CSN1C2 | true | CCCC12CC3CCCC3CC1C2 | C1=CC2=NC3CC3CN2S1 | 196.275 | 53.4128 | 1.0171 | 4 | 1 | 25 | 35.83 |
ONS(=O)(=O)C1(CC1)C(=C)C1CO1 | C=C(C1CO1)C1(S(=O)(=O)NO)CC1 | false | CCC(C)(C)C1(C(C)C2CC2)CC1 | C=C(C1CC1)C1CO1 | 205.235 | 44.687 | -0.2174 | 4 | 2 | 24 | 78.93 |
CC12CNC(=S)N1C=NC21CCC1 | CC12CNC(=S)N1C=NC21CCC1 | true | CC1CCC2(C)C1CCC21CCC1 | S=C1NCC2N1C=NC21CCC1 | 195.291 | 55.9187 | 0.8998 | 2 | 1 | 26 | 27.63 |
CC=CC1=NC=C(CS(N)(=O)=O)O1 | CC=Cc1ncc(CS(N)(=O)=O)o1 | false | CCCC1CCC(CC(C)(C)C)C1 | c1cocn1 | 202.235 | 48.0222 | 0.4962 | 4 | 1 | 23 | 86.19 |
CC#CCC1=NC(O)=C(C)C=C1Cl | CC#CCc1nc(O)c(C)cc1Cl | false | CCCCC1CC(C)C(C)CC1C | c1ccncc1 | 195.649 | 52.8028 | 2.31482 | 2 | 1 | 23 | 33.12 |
CC(C)(C)C1CC=C2CNC(=S)N12 | CC(C)(C)C1CC=C2CNC(=S)N21 | false | CC1CCC2CCC(C(C)(C)C)C12 | S=C1NCC2=CCCN12 | 196.319 | 58.3827 | 1.8788 | 1 | 1 | 29 | 15.27 |
OC1(CC1C1=CN=CS1(=O)=O)C=C | C=CC1(O)CC1C1=CN=CS1(=O)=O | false | CCC1(C)CC1C1CCCC1(C)C | O=S1(=O)C=NC=C1C1CC1 | 199.231 | 48.7486 | 0.2215 | 4 | 1 | 22 | 66.73 |
CC1=C(Cl)C2=NC(C=O)C=CN2O1 | CC1=C(Cl)C2=NC(C=O)C=CN2O1 | true | CCC1CCC2CC(C)C(C)C2C1 | C1=CN2OC=CC2=NC1 | 198.609 | 47.904 | 1.1972 | 4 | 0 | 20 | 41.9 |
NC1=CC2=C(S1)C(C=C)=C(N2)C#C | C#Cc1[nH]c2cc(N)sc2c1C=C | false | CCC1CC2CC(C)CC2C1CC | c1cc2sccc2[nH]1 | 188.255 | 58.6141 | 2.4359 | 2 | 2 | 21 | 41.81 |
CC1CC(CC#CS(=O)(=O)C=O)O1 | CC1CC(CC#CS(=O)(=O)C=O)O1 | true | CCC(C)(C)CCCC1CC(C)C1 | C1COC1 | 202.231 | 47.0153 | 0.1198 | 4 | 0 | 23 | 60.44 |
CCCCC(C)(C(N)=N)S(O)(=O)=O | CCCCC(C)(C(=N)N)S(=O)(=O)O | false | CCCCC(C)(C(C)C)C(C)(C)C | 208.283 | 51.3927 | 0.75907 | 3 | 3 | 29 | 104.24 | |
CN1OC(CCC=C)ON(C)C1=S | C=CCCC1ON(C)C(=S)N(C)O1 | false | CCCCC1CC(C)C(C)C(C)C1 | S=C1NOCON1 | 202.279 | 53.513 | 1.304 | 3 | 0 | 27 | 24.94 |
COCC(=CC1=NC=NS1)C(C)C | COCC(=Cc1ncns1)C(C)C | false | CCCC(CC1CCCC1)C(C)C | c1ncsn1 | 198.291 | 54.6 | 2.2239 | 4 | 0 | 27 | 35.01 |
CCN1CC2C(O)C1(C)CS2(=O)=O | CCN1CC2C(O)C1(C)CS2(=O)=O | true | CCC1CC2C(C)C1(C)CC2(C)C | O=S1(=O)CC2CC1CN2 | 205.279 | 49.2336 | -0.7615 | 4 | 1 | 28 | 57.61 |
O=S1(=O)CNCC2(CC(C2)N1)C#C | C#CC12CNCS(=O)(=O)NC(C1)C2 | false | CCC12CCCC(C)(C)CC(C1)C2 | O=S1(=O)CNCC2CC(C2)N1 | 200.263 | 49.2132 | -0.7515 | 3 | 2 | 25 | 58.2 |
NC1=CSC(OC=CCNC=N)=N1 | N=CNCC=COc1nc(N)cs1 | false | CCCCCCCC1CCC(C)C1 | c1cscn1 | 198.251 | 53.0808 | 0.81447 | 5 | 3 | 23 | 84.02 |
CCOC(CO)CNC(=S)NC=N | CCOC(CO)CNC(=S)NC=N | true | CCCC(C)CCC(CC)CCC | 205.283 | 55.0199 | -0.54503 | 4 | 4 | 28 | 77.37 | |
CNN=C1SN=C2C3OC3C(=C)N12 | C=C1C2OC2c2nsc(=NNC)n21 | false | CCCC1CCC2C3CC3C(C)C12 | C=C1C2OC2c2nsc(=N)n21 | 196.235 | 47.6707 | -0.0961 | 6 | 1 | 21 | 54.74 |
CN1SC(=O)C(=C1)C1CC(C)=NN1 | CC1=NNC(c2cn(C)sc2=O)C1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=c1s[nH]cc1C1CC=NN1 | 197.263 | 53.1627 | 0.8571 | 5 | 1 | 24 | 46.39 |
C1C#CC2=NC(=CS2)C2=CN1N=C2 | C1#Cc2nc(cs2)-c2cnn(c2)C1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1#Cc2nc(cs2)-c2cnn(c2)C1 | 187.227 | 50.213 | 1.3717 | 4 | 0 | 18 | 30.71 |
CC(C1CN1)=C1OC=CCS1(=O)=O | CC(=C1OC=CCS1(=O)=O)C1CN1 | false | CC(C1CC1)C1CCCCC1(C)C | O=S1(=O)CC=COC1=CC1CN1 | 201.247 | 48.5025 | 0.1484 | 4 | 1 | 24 | 65.31 |
CCCCNCCCNNC(N)=S | CCCCNCCCNNC(N)=S | true | CCCCCCCCCCC(C)C | 204.343 | 60.3185 | 0.104 | 3 | 4 | 33 | 62.11 | |
CC1=C(SC=N1)C=C1CC(N)C=C1 | Cc1ncsc1C=C1C=CC(N)C1 | false | CC1CCC(CC2CCCC2C)C1 | C1=CC(=Cc2cncs2)CC1 | 192.287 | 56.5604 | 2.12212 | 3 | 1 | 25 | 38.91 |
COC1=NC2C=CS(=O)(=O)C2=CN1 | COC1=NC2C=CS(=O)(=O)C2=CN1 | true | CCC1CCC2C(CCC2(C)C)C1 | O=S1(=O)C=CC2N=CNC=C21 | 200.219 | 47.5105 | -0.2559 | 5 | 1 | 21 | 67.76 |
O=S(=O)(C#N)C1=CC2CCN3C2C13 | N#CS(=O)(=O)C1=CC2CCN3C1C23 | false | CCC(C)(C)C1CC2CCC3C2C31 | C1=CC2C3C1CCN23 | 196.231 | 45.0048 | -0.14752 | 4 | 0 | 21 | 60.94 |
ON=C1C2CCC(N2)C2=C1SC=C2 | ON=C1c2sccc2C2CCC1N2 | false | CCC1C2CCC(C2)C2CCCC12 | N=C1c2sccc2C2CCC1N2 | 194.259 | 51.5412 | 1.7331 | 4 | 2 | 23 | 44.62 |
CCC1CC(C=C)=CS(=O)(=O)N1C | C=CC1=CS(=O)(=O)N(C)C(CC)C1 | false | CCC1CC(CC)C(C)C(C)(C)C1 | O=S1(=O)C=CCCN1 | 201.291 | 53.6588 | 1.5002 | 2 | 0 | 28 | 37.38 |
CC1OCCC1NC1=CN=C(N)S1 | CC1OCCC1Nc1cnc(N)s1 | false | CC1CCC(CC2CCCC2C)C1 | c1ncc(NC2CCOC2)s1 | 199.279 | 53.9681 | 1.3146 | 5 | 2 | 26 | 60.17 |
CC1=NC=COCCS(=O)(=O)CN1 | CC1=NC=COCCS(=O)(=O)CN1 | true | CC1CCCCCCC(C)(C)CC1 | O=S1(=O)CCOC=CN=CNC1 | 204.251 | 49.9905 | -0.1319 | 5 | 1 | 25 | 67.76 |
CNC(CC1=C(N)SC(=N)N1)C=O | CNC(C=O)Cc1[nH]c(=N)sc1N | false | CCC(CC)CC1CC(C)CC1C | N=c1[nH]ccs1 | 200.267 | 51.5525 | -0.53273 | 5 | 4 | 25 | 94.76 |
CCCC1NCC(CC)NS1(=O)=O | CCCC1NCC(CC)NS1(=O)=O | true | CCCC1CCC(CC)CC1(C)C | O=S1(=O)CNCCN1 | 206.311 | 52.8332 | 0.4138 | 3 | 2 | 31 | 58.2 |
ON=CC1=CSC(=C1)C(C=O)C#C | C#CC(C=O)c1cc(C=NO)cs1 | false | CCCC1CCC(C(CC)CC)C1 | c1ccsc1 | 193.227 | 51.3375 | 1.4719 | 4 | 1 | 20 | 49.66 |
CCC1CN(NCCN1)C(=S)NO | CCC1CN(C(=S)NO)NCCN1 | false | CCC1CCCCC(C(C)CC)C1 | C1CNNCCN1 | 204.299 | 54.3106 | -0.5615 | 4 | 4 | 29 | 59.56 |
NC(C#C)C1=NSC(C2CO2)=C1Cl | C#CC(N)c1nsc(C2CO2)c1Cl | false | CCC(C)C1CCC(C2CC2)C1C | c1cc(C2CO2)sn1 | 214.677 | 51.5784 | 1.5008 | 4 | 1 | 20 | 51.44 |
CC(N)C1=C(C=CC(O)=O)C=NS1 | CC(N)c1sncc1C=CC(=O)O | false | CC(C)CCC1CCCC1C(C)C | c1cnsc1 | 198.247 | 51.3862 | 1.2606 | 4 | 2 | 23 | 76.21 |
NC(=O)C(C#CC#C)S(=O)(=O)C#C | C#CC#CC(C(N)=O)S(=O)(=O)C#C | false | CCCCC(C(C)C)C(C)(C)CC | 195.199 | 47.3442 | -1.5176 | 3 | 1 | 18 | 77.23 | |
CC=CN1CCNCC(C)S1(=O)=O | CC=CN1CCNCC(C)S1(=O)=O | true | CCCC1CCCCC(C)C1(C)C | O=S1(=O)CCNCCN1 | 204.295 | 52.7715 | 0.1435 | 3 | 1 | 29 | 49.41 |
CC=C1C(C)=C(C)C(=CN)S1(=O)=O | CC=C1C(C)=C(C)C(=CN)S1(=O)=O | true | CCC1C(C)C(C)C(CC)C1(C)C | C=C1C=CC(=C)S1(=O)=O | 199.275 | 53.3212 | 1.4551 | 3 | 1 | 26 | 60.16 |
CC(CC#N)=C(C)N1SC=NC1=N | CC(CC#N)=C(C)n1scnc1=N | false | CCCC(C)C(C)C1CCCC1C | N=c1ncs[nH]1 | 194.263 | 50.7527 | 1.58865 | 5 | 1 | 23 | 65.46 |
OC1COC(=C)C(=N)NS(=O)(=O)C1 | C=C1OCC(O)CS(=O)(=O)NC1=N | false | CC1CCC(C)C(C)CC(C)(C)C1 | C=C1OCCCS(=O)(=O)NC1=N | 206.223 | 45.748 | -1.21213 | 5 | 3 | 23 | 99.48 |
OCC1=CC(O)C2=C1COS2(=O)=O | O=S1(=O)OCC2=C1C(O)C=C2CO | false | CCC1CC(C)C2C1CCC2(C)C | O=S1(=O)OCC2=C1CC=C2 | 204.203 | 43.0734 | -1.1063 | 5 | 2 | 21 | 83.83 |
CCCC1=NC2=CSN=C2N=CO1 | CCCC1=Nc2csnc2N=CO1 | false | CCCC1CCCC2CCCC2C1 | C1=Nc2csnc2N=CO1 | 195.247 | 53.354 | 2.6632 | 5 | 0 | 22 | 46.84 |
COCS(=O)(=O)CNC1CNC1=O | COCS(=O)(=O)CNC1CNC1=O | true | CCCC(C)(C)CCC1CCC1C | O=C1CCN1 | 208.239 | 45.5962 | -1.9494 | 5 | 2 | 25 | 84.5 |
C=CC1=NSC2=C1COCC(=C)C2 | C=Cc1nsc2c1COCC(=C)C2 | false | CCC1CCC2CC(C)CCCC12 | C=C1COCc2cnsc2C1 | 193.271 | 54.705 | 2.415 | 3 | 0 | 24 | 22.12 |
O=S1(=O)C2CC3N=CNC1C3C=C2 | O=S1(=O)C2C=CC3C(C2)N=CNC31 | false | CC1(C)C2CCC3C(CCCC31)C2 | O=S1(=O)C2C=CC3C(C2)N=CNC31 | 198.247 | 49.1585 | -0.3143 | 4 | 1 | 23 | 58.53 |
NC1=NN(CC=O)C2=C1C=C(O)S2 | Nc1nn(CC=O)c2sc(O)cc12 | false | CCCC1CC(C)C2CC(C)CC12 | c1cc2cn[nH]c2s1 | 197.219 | 49.7512 | 0.5845 | 6 | 2 | 20 | 81.14 |
CC1C(C(C)=C)C2=C(Cl)C=CN=C12 | C=C(C)C1c2c(Cl)ccnc2C1C | false | CC(C)C1C(C)C2CCCC(C)C21 | c1cnc2c(c1)CC2 | 193.677 | 55.217 | 3.5118 | 1 | 0 | 25 | 12.89 |
CNS(=O)(=O)N(C)C=NCC1CO1 | CNS(=O)(=O)N(C)C=NCC1CO1 | true | CCC(C)(C)C(C)CCCC1CC1 | C1CO1 | 207.255 | 48.8415 | -1.1905 | 4 | 1 | 26 | 74.3 |
NC1CC2OCCCNC(=S)NC12 | NC1CC2OCCCNC(=S)NC12 | true | CC1CCCCCC2CC(C)C2C1 | S=C1NCCCOC2CCC2N1 | 201.295 | 54.4738 | -0.661 | 3 | 3 | 28 | 59.31 |
CC12NNS(=O)(=O)C3(C)CC1C2O3 | CC12NNS(=O)(=O)C3(C)CC1C2O3 | true | CC12CCC(C)(C)C3(C)CC1C2C3 | O=S1(=O)NNC2C3CC1OC32 | 204.251 | 44.9812 | -0.6824 | 4 | 2 | 25 | 67.43 |
CC12OS(=O)(=O)C3CC(ON=C1)C23 | CC12C=NOC3CC(C31)S(=O)(=O)O2 | false | CC1(C)CC2(C)CCCC3CC1C32 | O=S1(=O)OC2C=NOC3CC1C23 | 203.219 | 43.6698 | -0.1218 | 5 | 0 | 22 | 64.96 |
CN1CC(C=C)=CN1C(=S)NC=N | C=CC1=CN(C(=S)NC=N)N(C)C1 | false | CCCC(C)C1CC(CC)CC1C | C1=CNNC1 | 196.279 | 57.2664 | 0.70027 | 3 | 2 | 25 | 42.36 |
CN1C2CCOC(=C)CC1S2(=O)=O | C=C1CC2N(C)C(CCO1)S2(=O)=O | false | CC1CCCC2C(C)C(C1)C2(C)C | C=C1CC2NC(CCO1)S2(=O)=O | 203.263 | 48.5848 | 0.3229 | 4 | 0 | 26 | 46.61 |
COCC1(C)NC(C)C1S(N)(=O)=O | COCC1(C)NC(C)C1S(N)(=O)=O | true | CCCC1(C)CC(C)C1C(C)(C)C | C1CNC1 | 208.283 | 49.7739 | -0.9597 | 4 | 2 | 29 | 81.42 |
CC1=CC=NC1=NS(=O)(=O)CCN | CC1=CC=NC1=NS(=O)(=O)CCN | true | CCCC(C)(C)CC1CCCC1C | N=C1C=CC=N1 | 201.251 | 52.5252 | -0.2959 | 3 | 1 | 24 | 84.88 |
CCC1OC1C1=NC(C=NO)=CS1 | CCC1OC1c1nc(C=NO)cs1 | false | CCCC1CCC(C2CC2CC)C1 | c1csc(C2CO2)n1 | 198.247 | 49.3995 | 1.8011 | 5 | 1 | 23 | 58.01 |
CCN=CN1CCS(=O)(=O)C=C1C | CCN=CN1CCS(=O)(=O)C=C1C | true | CCCCC1CCC(C)(C)CC1C | O=S1(=O)C=CNCC1 | 202.279 | 53.2828 | 0.6263 | 3 | 0 | 27 | 49.74 |
CC1(C)CC2=NC(SN2)=NCC#C1 | CC1(C)C#CCN=C2N=C(C1)NS2 | false | CC1(C)CCCCC2CCC(C2)C1 | C1#CCN=C2N=C(CC1)NS2 | 193.275 | 56.6377 | 1.4256 | 4 | 1 | 24 | 36.75 |
CC1=CCOC(O1)C#CS(C)(=O)=O | CC1=CCOC(C#CS(C)(=O)=O)O1 | false | CC1CCCC(CCC(C)(C)C)C1 | C1=COCOC1 | 202.231 | 47.2018 | 0.2686 | 4 | 0 | 23 | 52.6 |
CC1NCC2CNC3=C(N=NS3)C12 | CC1NCC2CNc3snnc3C21 | false | CC1CCC2CCC3CCCC3C12 | C1NCC2c3nnsc3NCC12 | 196.279 | 52.0944 | 0.6551 | 5 | 2 | 25 | 49.84 |
CC12ON=CC3C1C1=CSC=C1C23 | CC12ON=CC3C1c1cscc1C32 | false | CC12CCCC3C1C1CCCC1C32 | C1=NOC2C3c4cscc4C2C13 | 191.255 | 51.273 | 2.3334 | 3 | 0 | 22 | 21.59 |
NC1=C2C3NCC3(O)CCC2=CS1 | Nc1scc2c1C1NCC1(O)CC2 | false | CC1CCC2CCC3(C)CCC3C12 | c1scc2c1CCC1CNC21 | 196.275 | 52.7459 | 0.6519 | 4 | 3 | 25 | 58.28 |
CN1N=C(N)CC=CC(=C)S1(=O)=O | C=C1C=CCC(N)=NN(C)S1(=O)=O | false | CC1CCCC(C)C(C)(C)C(C)C1 | C=C1C=CCC=NNS1(=O)=O | 201.251 | 51.2022 | -0.0062 | 4 | 1 | 24 | 75.76 |
CCC1NC2CN=CNC(=S)NC12 | CCC1NC2CN=CNC(=S)NC12 | true | CCC1CC2CCCCC(C)CC12 | S=C1NC=NCC2NCC2N1 | 198.295 | 57.0191 | -0.3886 | 3 | 3 | 27 | 48.45 |
CC(NC=O)C1=CCC(=O)S1(=O)=O | CC(NC=O)C1=CCC(=O)S1(=O)=O | true | CCCC(C)C1CCC(C)C1(C)C | O=C1CC=CS1(=O)=O | 203.219 | 45.2885 | -0.6501 | 4 | 1 | 22 | 80.31 |
OCC1C(CN=C2N=CSN12)C#C | C#CC1CN=C2N=CSN2C1CO | false | CCC1CCC2CCCC2C1CC | C1=NC2=NCCCN2S1 | 195.247 | 53.4208 | -0.0416 | 5 | 1 | 22 | 48.19 |
O=C1C=CNC2=CC3=CSN=C3N12 | O=c1cc[nH]c2cc3csnc3n12 | false | CC1CCCC2CC3CCCC3C12 | O=c1cc[nH]c2cc3csnc3n12 | 191.215 | 51.1957 | 1.2373 | 4 | 1 | 18 | 50.16 |
CC1CN1C1=C(O)SC(NC=N)=N1 | CC1CN1c1nc(NC=N)sc1O | false | CCCC1CC(C)C(C2CC2C)C1 | c1nc(N2CC2)cs1 | 198.251 | 52.9932 | 1.07617 | 5 | 3 | 23 | 72.01 |
CC1=CCC(=O)CC(=C1)S(N)(=O)=O | CC1=CCC(=O)CC(S(N)(=O)=O)=C1 | false | CC1CCC(C)CC(C(C)(C)C)C1 | O=C1CC=CC=CC1 | 201.247 | 49.1882 | 0.468 | 3 | 1 | 24 | 77.23 |
CC1CC2=C(N1)C1=C(S2)C2CC2C1 | CC1Cc2sc3c(c2N1)CC1CC31 | false | CC1CC2CC3C4CC4CC3C2C1 | C1Cc2sc3c(c2N1)CC1CC31 | 191.299 | 55.6597 | 2.7642 | 2 | 1 | 26 | 12.03 |
COC1C2N(C)C(C1C#C)S2(=O)=O | C#CC1C(OC)C2N(C)C1S2(=O)=O | false | CCC1C(CC)C2C(C)C1C2(C)C | O=S1(=O)C2CCC1N2 | 201.247 | 47.3788 | -0.7232 | 4 | 0 | 24 | 46.61 |
NC(=N)C1=C(N=CS1)C1=COCO1 | N=C(N)c1scnc1C1=COCO1 | false | CC(C)C1CCCC1C1CCCC1 | C1=C(c2cscn2)OCO1 | 197.219 | 48.1441 | 0.72987 | 5 | 2 | 20 | 81.22 |
CC(N)CC1=C(SN(O)C1=N)C=C | C=Cc1sn(O)c(=N)c1CC(C)N | false | CCC1CC(C)C(C)C1CC(C)C | N=c1ccs[nH]1 | 199.279 | 52.7926 | 0.79907 | 5 | 3 | 26 | 75.03 |
CNCS(=O)(=O)CN1CC1COC | CNCS(=O)(=O)CN1CC1COC | true | CCCC1CC1CC(C)(C)CCC | C1CN1 | 208.283 | 50.0835 | -1.1338 | 5 | 1 | 29 | 58.41 |
COC(=C)N1C(C)CON(C)C1=S | C=C(OC)N1C(=S)N(C)OCC1C | false | CCC(C)C1C(C)CCC(C)C1C | S=C1NCCON1 | 202.279 | 53.763 | 0.9564 | 3 | 0 | 27 | 24.94 |
CC1CNCS(=O)(=O)CC1NN=C | C=NNC1CS(=O)(=O)CNCC1C | false | CCCC1CC(C)(C)CCCC1C | O=S1(=O)CCCCNC1 | 205.283 | 52.2932 | -0.8282 | 5 | 2 | 28 | 70.56 |
CC(C1NCCCC1O)S(N)(=O)=O | CC(C1NCCCC1O)S(N)(=O)=O | true | CC1CCCCC1C(C)C(C)(C)C | C1CCNCC1 | 208.283 | 49.6007 | -1.2237 | 4 | 3 | 29 | 92.42 |
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