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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C=NC2C1C2S(=O)(=O)NC=N | CN1C=NC2C1C2S(=O)(=O)NC=N | true | CCCC(C)(C)C1C2CCC(C)C21 | C1=NC2CC2N1 | 202.239 | 48.4582 | -1.39403 | 5 | 2 | 23 | 85.62 |
C=CC1=C(NN=N1)C1=CSC(=O)N1 | C=Cc1nn[nH]c1-c1csc(=O)[nH]1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1[nH]c(-c2cnn[nH]2)cs1 | 194.219 | 50.4074 | 0.8645 | 4 | 2 | 19 | 74.43 |
COC1=C(C(=C)C#N)C(SN1)=NO | C=C(C#N)c1c(OC)[nH]sc1=NO | false | CCC(C)C1C(CC)CCC1CC | N=c1cc[nH]s1 | 197.219 | 47.2182 | 0.91148 | 5 | 2 | 20 | 81.4 |
CC1CN1N=C1C=CN=CC(Cl)=C1 | CC1CN1N=c1ccncc(Cl)c1 | false | CC1CCCCC(CC2CC2C)C1 | c1cnccc(=NN2CC2)c1 | 195.653 | 50.978 | 1.2548 | 3 | 0 | 23 | 28.26 |
COC12C3NC3C3NS(=O)(=O)C1C23 | COC12C3NC3C3NS(=O)(=O)C1C32 | false | CCC12C3CC3C3CC(C)(C)C1C32 | O=S1(=O)NC2C3NC3C3C2C31 | 202.235 | 43.5732 | -1.9744 | 4 | 2 | 23 | 77.34 |
CN=C1COCCC2=C(Cl)C=NN12 | CN=C1COCCc2c(Cl)cnn21 | false | CCC1CCCCC2C(C)CCC12 | N=C1COCCc2ccnn21 | 199.641 | 50.517 | 0.9856 | 4 | 0 | 23 | 39.41 |
CN(C=CC#N)C1=C(C)C(=O)NS1 | Cc1c(N(C)C=CC#N)s[nH]c1=O | false | CCCCC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 195.247 | 52.8327 | 1.2183 | 4 | 1 | 22 | 59.89 |
CCC1C=CC2(CO)CN2S1(=O)=O | CCC1C=CC2(CO)CN2S1(=O)=O | true | CCC1CCC2(CC)CC2C1(C)C | O=S1(=O)CC=CC2CN21 | 203.263 | 48.6616 | -0.2887 | 3 | 1 | 26 | 57.38 |
CC1(O)CNC2CC12CS(N)(=O)=O | CC1(O)CNC2CC21CS(N)(=O)=O | false | CC(C)(C)CC12CC1CCC2(C)C | C1CC2CC2N1 | 206.267 | 47.4387 | -1.6122 | 4 | 3 | 27 | 92.42 |
CCC1OC(=CC=O)C2=C1C=CS2 | CCC1OC(=CC=O)c2sccc21 | false | CCCC1CC(CC)C2CCCC12 | C=C1OCc2ccsc21 | 194.255 | 52.477 | 2.7692 | 3 | 0 | 23 | 26.3 |
OC12CNS(=O)(=O)C11CNC(=O)C21 | O=C1NCC23C1C2(O)CNS3(=O)=O | false | CC1CCC23C1C2(C)CCC3(C)C | O=C1NCC23C(CNS2(=O)=O)C13 | 204.207 | 41.103 | -2.8511 | 4 | 3 | 21 | 95.5 |
N#CC1=NSC2=C1N1C3CC1C2C3 | N#Cc1nsc2c1N1C3CC2C1C3 | false | CCC1CCC2C3CC4CC3C4C12 | c1nsc2c1N1C3CC2C1C3 | 189.243 | 48.859 | 1.46298 | 4 | 0 | 20 | 39.92 |
CCC(N(CC)CC)C1=CN=CS1 | CCC(c1cncs1)N(CC)CC | false | CCC(CC)C(CC)C1CCCC1 | c1cscn1 | 198.335 | 58.067 | 2.936 | 3 | 0 | 31 | 16.13 |
CNC1=NN=C(S1)C1(CO1)C(C)N | CNc1nnc(C2(C(C)N)CO2)s1 | false | CCC1CCC(C2(C(C)C)CC2)C1 | c1nnc(C2CO2)s1 | 200.267 | 50.7351 | 0.1525 | 6 | 2 | 25 | 76.36 |
O=S1(=O)CNN=C2C=NC(C#N)=C12 | N#CC1=C2C(=NNCS2(=O)=O)C=N1 | false | CCC1CCC2CCCC(C)(C)C12 | O=S1(=O)CNN=C2C=NC=C21 | 196.191 | 45.4885 | -0.86252 | 6 | 1 | 17 | 94.68 |
C=C1OCC2N3C(=S)NCC23C=C1 | C=C1C=CC23CNC(=S)N2C3CO1 | false | CC1CCC2C3C(C)CCC23CC1 | C=C1C=CC23CNC(=S)N2C3CO1 | 194.259 | 53.1907 | 0.3976 | 2 | 1 | 23 | 24.27 |
CS(=O)(=O)CN1C=NC2=NOC=C12 | CS(=O)(=O)Cn1cnc2nocc21 | false | CC(C)(C)CC1CCC2CCCC21 | c1nc2nocc2[nH]1 | 201.207 | 44.6378 | 0.0264 | 6 | 0 | 20 | 77.99 |
CS(=O)(=O)CC12CCC1ONC2=O | CS(=O)(=O)CC12CCC1ONC2=O | true | CC1CCC2CCC12CC(C)(C)C | O=C1NOC2CCC12 | 205.235 | 44.3935 | -0.7588 | 4 | 1 | 24 | 72.47 |
CNC(=S)NC(C)C1(CC1)C(N)=O | CNC(=S)NC(C)C1(C(N)=O)CC1 | false | CCC(C)CC(C)C1(C(C)C)CC1 | C1CC1 | 201.295 | 55.1168 | -0.2657 | 2 | 3 | 28 | 67.15 |
CC1(C)C=CC2=C(Cl)C(=O)ON=C12 | CC1(C)C=Cc2c1noc(=O)c2Cl | false | CC1CCC2C(CCC2(C)C)C1C | O=c1cc2c(no1)CC=C2 | 197.621 | 49.843 | 1.9926 | 3 | 0 | 21 | 43.1 |
CCOC1=C(CCN)SN=C1CN | CCOc1c(CN)nsc1CCN | false | CCCC1CCC(CC)C1CCC | c1cnsc1 | 201.295 | 53.9328 | 0.5017 | 5 | 2 | 28 | 74.16 |
NCC1C=CCCNS(=O)(=O)C1N | NCC1C=CCCNS(=O)(=O)C1N | true | CCC1CCCCCC(C)(C)C1C | O=S1(=O)CCC=CCCN1 | 205.283 | 51.1993 | -1.2746 | 4 | 3 | 28 | 98.21 |
CC(N)C1CCC2=CC(Cl)=C(O)N12 | CC(N)C1CCc2cc(Cl)c(O)n21 | false | CC(C)C1CCC2CC(C)C(C)C21 | c1cc2n(c1)CCC2 | 200.669 | 52.1142 | 1.6816 | 3 | 2 | 26 | 51.18 |
CC1C=CC(=C1)N(CC=O)C(N)=S | CC1C=CC(N(CC=O)C(N)=S)=C1 | false | CCCC(C(C)C)C1CCC(C)C1 | C1=CCC=C1 | 196.275 | 55.9424 | 0.8207 | 2 | 1 | 25 | 46.33 |
OC1=CC2=C(S1)C1(CN2)OCC1=O | O=C1COC12CNc1cc(O)sc12 | false | CC1CC2CCC3(CCC3C)C2C1 | O=C1COC12CNc1ccsc12 | 197.215 | 47.1105 | 0.6738 | 5 | 2 | 20 | 58.56 |
CC1(C=O)C(CN=CN)OS1(=O)=O | CC1(C=O)C(CN=CN)OS1(=O)=O | true | CCCCC1CC(C)(C)C1(C)CC | O=S1(=O)CCO1 | 206.223 | 45.8082 | -1.3404 | 5 | 1 | 23 | 98.82 |
C=CC1=NC2=C(N1)C1=CNSC1=N2 | C=Cc1nc2nc3s[nH]cc-3c2[nH]1 | false | CCC1CC2CC3CCCC3C2C1 | c1nc2nc3s[nH]cc-3c2[nH]1 | 190.231 | 52.8294 | 2.0953 | 3 | 2 | 19 | 57.36 |
CCNS(=O)(=O)C1=NN(OC)C=C1 | CCNS(=O)(=O)c1ccn(OC)n1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1cn[nH]c1 | 205.239 | 45.5935 | -0.7603 | 5 | 1 | 24 | 73.22 |
CC(C)OC=C(CO)C1=NSN=N1 | CC(C)OC=C(CO)c1nnsn1 | false | CCC(CCC(C)C)C1CCCC1 | c1nnsn1 | 201.251 | 48.9878 | 0.6913 | 6 | 1 | 24 | 68.13 |
COC1=C(C=O)C2=C(CNC2=O)S1 | COc1sc2c(c1C=O)C(=O)NC2 | false | CCC1CC2CCC(C)C2C1CC | O=C1NCc2sccc21 | 197.215 | 47.4287 | 0.8126 | 4 | 1 | 20 | 55.4 |
CC1N2CC2C(=O)C1=CS(O)(=O)=O | CC1C(=CS(=O)(=O)O)C(=O)C2CN12 | false | CC1C(CC(C)(C)C)C(C)C2CC12 | C=C1CN2CC2C1=O | 203.219 | 44.5946 | -0.5865 | 4 | 1 | 22 | 74.45 |
CN1CC2C1CC1=C2C(N)=C(N)S1 | CN1CC2c3c(sc(N)c3N)CC21 | false | CC1CC2CC3C(C)CC3C2C1C | c1cc2c(s1)CC1NCC21 | 195.291 | 56.0068 | 0.8662 | 4 | 2 | 26 | 55.28 |
S=C1NC2C3NCC4(CC3OC24)N1 | S=C1NC2C3NCC4(CC3OC24)N1 | true | CC1CC2C3CCC4(C1)CC3CC24 | S=C1NC2C3NCC4(CC3OC24)N1 | 197.263 | 50.4571 | -1.2856 | 3 | 3 | 24 | 45.32 |
CNC1=C2NC3CC(C3)N2C(=O)S1 | CNc1sc(=O)n2c1NC1CC2C1 | false | CCC1CC(C)C2C3CC(C3)CC12 | O=c1scc2n1C1CC(C1)N2 | 197.263 | 53.8074 | 1.0805 | 5 | 2 | 24 | 46.06 |
NC1CNC1COC1=CNC(=O)S1 | NC1CNC1COc1c[nH]c(=O)s1 | false | CC1CCC(CCC2CCC2C)C1 | O=c1[nH]cc(OCC2CCN2)s1 | 201.251 | 50.2008 | -0.8857 | 5 | 3 | 24 | 80.14 |
C=CN1NS(=O)(=O)CC2(CO2)C1=N | C=CN1NS(=O)(=O)CC2(CO2)C1=N | true | CCC1CC(C)(C)CC2(CC2)C1C | N=C1NNS(=O)(=O)CC12CO2 | 203.223 | 45.3682 | -0.97383 | 4 | 2 | 22 | 85.79 |
CC1CCC(CC1C)OS(C)(=O)=O | CC1CCC(OS(C)(=O)=O)CC1C | false | CC1CCC(CC(C)(C)C)CC1C | C1CCCCC1 | 206.307 | 51.8958 | 1.7873 | 3 | 0 | 31 | 43.37 |
CC1(O)C=C(CCO)OCS1(=O)=O | CC1(O)C=C(CCO)OCS1(=O)=O | true | CCCC1CCC(C)(C)C(C)(C)C1 | O=S1(=O)CC=COC1 | 208.235 | 45.2814 | -0.6363 | 5 | 2 | 25 | 83.83 |
ClC1=C2C3OC3C=CCCN2N=C1 | Clc1cnn2c1C1OC1C=CCC2 | false | CC1CCC2CCCCC3CC3C12 | C1=CC2OC2c2ccnn2CC1 | 196.637 | 48.608 | 1.9363 | 3 | 0 | 22 | 30.35 |
C=C1C(CC#N)CON=CS1(=O)=O | C=C1C(CC#N)CON=CS1(=O)=O | true | CCCC1CCCCC(C)(C)C1C | C=C1CCON=CS1(=O)=O | 200.219 | 46.2238 | 0.41828 | 5 | 0 | 21 | 79.52 |
CC1ONC(=S)N2C=CC(C)(O)C12 | CC1ONC(=S)N2C=CC(C)(O)C12 | true | CC1CCC(C)C2C1CCC2(C)C | S=C1NOCC2CC=CN12 | 200.263 | 51.6715 | 0.1435 | 3 | 2 | 25 | 44.73 |
S=C1NCCC2C3CC=CC3N2N1 | S=C1NCCC2C3CC=CC3N2N1 | true | CC1CCCC2C3CCCC3C2C1 | S=C1NCCC2C3CC=CC3N2N1 | 195.291 | 55.0154 | 0.3981 | 2 | 2 | 26 | 27.3 |
CC1=CNC(=S)NC1CCC(N)=N | CC1=CNC(=S)NC1CCC(=N)N | false | CC(C)CCC1CC(C)CCC1C | S=C1NC=CCN1 | 198.295 | 57.5625 | 0.45267 | 2 | 4 | 27 | 73.93 |
CC1OC(N)=CS(=O)(=O)C1=CC=C | C=CC=C1C(C)OC(N)=CS1(=O)=O | false | CCCC1C(C)CC(C)CC1(C)C | C=C1COC=CS1(=O)=O | 201.247 | 50.0172 | 0.6474 | 4 | 1 | 24 | 69.39 |
CC(C(N)=N)=C(NC(=S)NO)C#C | C#CC(NC(=S)NO)=C(C)C(=N)N | false | CCC(C)CC(CC)C(C)C(C)C | 198.251 | 54.103 | -0.31713 | 3 | 5 | 23 | 94.16 | |
ON1CC2(CCC=C2)COS1(=O)=O | O=S1(=O)OCC2(C=CCC2)CN1O | false | CC1CC2(CCCC2)CCC1(C)C | O=S1(=O)NCC2(C=CCC2)CO1 | 205.235 | 44.1713 | 0.289 | 4 | 1 | 24 | 66.84 |
CC1=NN=CON1C(=S)NCC#C | C#CCNC(=S)N1OC=NN=C1C | false | CCCCC(C)C1CCCCC1C | C1=NN=CON1 | 196.235 | 53.9587 | 0.103 | 4 | 1 | 21 | 49.22 |
CCOC1CC1C1=CC(SN1)=NC | CCOC1CC1c1cc(=NC)s[nH]1 | false | CCCC1CC1C1CCC(CC)C1 | N=c1cc(C2CC2)[nH]s1 | 198.291 | 52.9287 | 1.4991 | 3 | 1 | 27 | 37.38 |
OC1CC1(O)C1=CN=NC(O)=C1Cl | Oc1nncc(C2(O)CC2O)c1Cl | false | CC1CCCC(C2(C)CC2C)C1C | c1cc(C2CC2)cnn1 | 202.597 | 43.2274 | -0.2122 | 5 | 3 | 20 | 86.47 |
CC1CCC(O)S(=O)(=O)C2C(O)C12 | CC1CCC(O)S(=O)(=O)C2C(O)C12 | true | CC1CCC(C)C(C)(C)C2C(C)C12 | O=S1(=O)CCCCC2CC21 | 206.263 | 46.6094 | -0.4912 | 4 | 2 | 27 | 74.6 |
COC1=C(Cl)C(C)=C(S1)C1CCO1 | COc1sc(C2CCO2)c(C)c1Cl | false | CCC1CC(C2CCC2)C(C)C1C | c1csc(C2CCO2)c1 | 218.705 | 53.928 | 3.17992 | 3 | 0 | 24 | 18.46 |
COS(=O)(=O)C(=CC(C)C)C(C)N | COS(=O)(=O)C(=CC(C)C)C(C)N | true | CCC(C)(C)C(CC(C)C)C(C)C | 207.295 | 52.4992 | 0.8497 | 4 | 1 | 30 | 69.39 | |
CCCC1(CC2=C(O)SN=C12)C=O | CCCC1(C=O)Cc2c1nsc2O | false | CCCC1(CC)CC2C(C)CCC21 | c1snc2c1CC2 | 197.259 | 50.1328 | 1.6416 | 4 | 1 | 24 | 50.19 |
CC1(C=C)C2CC(=O)C1S(=O)(=O)C2 | C=CC1(C)C2CC(=O)C1S(=O)(=O)C2 | false | CCC1(C)C2CC(C)C1C(C)(C)C2 | O=C1CC2CC1S(=O)(=O)C2 | 200.259 | 48.9928 | 0.5647 | 3 | 0 | 25 | 51.21 |
CC1=CC(=C)OC2CNC1S2(=O)=O | C=C1C=C(C)C2NCC(O1)S2(=O)=O | false | CC1CC(C)C2CCC(C1)C2(C)C | C=C1C=CC2NCC(O1)S2(=O)=O | 201.247 | 48.4805 | 0.1468 | 4 | 1 | 24 | 55.4 |
ClC1=C2OC=CCN2N=C1NN=C | C=NNc1nn2c(c1Cl)OC=CC2 | false | CCCC1CC2CCCCC2C1C | C1=COc2ccnn2C1 | 198.613 | 50.1767 | 1.4701 | 5 | 1 | 20 | 51.44 |
CC(=O)C1C(O)CS(=O)(=O)C=C1C | CC(=O)C1C(C)=CS(=O)(=O)CC1O | false | CC(C)C1C(C)CC(C)(C)CC1C | O=S1(=O)C=CCCC1 | 204.247 | 47.7216 | -0.1153 | 4 | 1 | 25 | 71.44 |
OC(=O)C1=CC(O)=C(S1)C#CC=C | C=CC#Cc1sc(C(=O)O)cc1O | false | CCCCC1CC(C(C)C)CC1C | c1ccsc1 | 194.211 | 50.0181 | 1.6894 | 3 | 2 | 19 | 57.53 |
CN1C2CC(O)C1C2(C)S(N)(=O)=O | CN1C2CC(O)C1C2(C)S(N)(=O)=O | true | CC1CC2C(C)C1C2(C)C(C)(C)C | C1CC2CC1N2 | 206.267 | 47.475 | -1.5192 | 4 | 2 | 27 | 83.63 |
CNC1=C(NC2=CSC=C12)OC=O | CNc1c(OC=O)[nH]c2cscc12 | false | CCCC1CC2CCCC2C1CC | c1cc2cscc2[nH]1 | 196.231 | 52.4144 | 1.8063 | 4 | 2 | 21 | 54.12 |
OCC12CC1NCS(=O)(=O)C=CO2 | O=S1(=O)C=COC2(CO)CC2NC1 | false | CCC12CCCC(C)(C)CCC1C2 | O=S1(=O)C=COC2CC2NC1 | 205.235 | 45.3693 | -1.0469 | 5 | 2 | 24 | 75.63 |
CC12CNC(=S)N1C=CC2(O)CN | CC12CNC(=S)N1C=CC2(O)CN | true | CCC1(C)CCC2C(C)CCC21C | S=C1NCC2CC=CN12 | 199.279 | 53.9889 | -0.8477 | 3 | 3 | 26 | 61.52 |
NC(=N)C1CC(=O)C2NC1S2(=O)=O | N=C(N)C1CC(=O)C2NC1S2(=O)=O | false | CC(C)C1CC(C)C2CC1C2(C)C | O=C1CCC2NC1S2(=O)=O | 203.223 | 44.6596 | -1.81843 | 5 | 3 | 22 | 113.11 |
ONC(=N)ON1C2CC2CS1(=O)=O | N=C(NO)ON1C2CC2CS1(=O)=O | false | CCC(C)CC1C2CC2CC1(C)C | O=S1(=O)CC2CC2N1 | 207.211 | 41.2547 | -1.13453 | 5 | 3 | 22 | 102.72 |
CC(C=C)=CN1SC(=O)C(CN)=N1 | C=CC(C)=Cn1nc(CN)c(=O)s1 | false | CCC(C)CC1CC(C)C(CC)C1 | O=c1cn[nH]s1 | 197.263 | 54.4094 | 0.8103 | 5 | 1 | 24 | 60.91 |
NN=CC1=C2N(SC=C2C#C)C=N1 | C#Cc1csn2cnc(C=NN)c12 | false | CCCC1CCC2CCC(CC)C12 | c1cc2cncn2s1 | 190.231 | 52.7854 | 0.6697 | 5 | 1 | 19 | 55.68 |
CC1NC2=C(COC1=O)SC(=O)N2 | CC1Nc2[nH]c(=O)sc2COC1=O | false | CC1CC2CCC(C)C(C)CC2C1 | O=C1CNc2[nH]c(=O)sc2CO1 | 200.219 | 47.8204 | 0.2936 | 5 | 2 | 21 | 71.19 |
O=S1(=O)CC=CC2CCC=NN=C12 | O=S1(=O)CC=CC2CCC=NN=C21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)CC=CC2CCC=NN=C21 | 198.247 | 51.5778 | 0.7653 | 4 | 0 | 23 | 58.86 |
CCC1C2CN1CC(=C)S(=O)(=O)C2 | C=C1CN2CC(CS1(=O)=O)C2CC | false | CCC1C2CC1CC(C)(C)C(C)C2 | C=C1CN2CC(C2)CS1(=O)=O | 201.291 | 52.0688 | 0.6389 | 3 | 0 | 28 | 37.38 |
CNC1=NC(O)=C(NCC2CO2)S1 | CNc1nc(O)c(NCC2CO2)s1 | false | CCC1CC(C)C(CCC2CC2)C1 | c1ncc(NCC2CO2)s1 | 201.251 | 51.5552 | 0.7011 | 6 | 3 | 24 | 69.71 |
C=NN1C2CC=COC2=CNC1=S | C=NN1C(=S)NC=C2OC=CCC21 | false | CCC1C(C)CCC2CCCCC21 | S=C1NC=C2OC=CCC2N1 | 195.247 | 53.8347 | 0.9361 | 3 | 1 | 22 | 36.86 |
CNC1=C(Cl)C2=C(Cl)C(Cl)=C1OC2 | CNc1c(Cl)c2c(Cl)c(Cl)c1OC2 | false | CCC1C(C)C2CCC1C(C)C2C | c1cc2ccc1CO2 | 238.501 | 55.3507 | 3.5809 | 2 | 1 | 19 | 21.26 |
CC12CS(=O)(=O)C1NC(=N)C2(C)O | CC1(O)C(=N)NC2C1(C)CS2(=O)=O | false | CC1CC2C(C)(C)CC2(C)C1(C)C | N=C1CC2CS(=O)(=O)C2N1 | 204.251 | 47.168 | -0.92133 | 4 | 3 | 25 | 90.25 |
CS(=O)(=O)OC(C=C)C(=C)CCN | C=CC(OS(C)(=O)=O)C(=C)CCN | false | CCCC(C)C(CC)CC(C)(C)C | 205.279 | 52.7252 | 0.4222 | 4 | 1 | 28 | 69.39 | |
CCC=CCC1=CN=C(OC=C)S1 | C=COc1ncc(CC=CCC)s1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 195.287 | 56.074 | 3.1741 | 3 | 0 | 26 | 22.12 |
COCCC1=C(N)N(C=N)C(=N)S1 | COCCc1sc(=N)n(C=N)c1N | false | CCCCC1CC(C)C(CC)C1C | N=c1[nH]ccs1 | 200.267 | 52.3378 | 0.25534 | 6 | 3 | 25 | 87.88 |
CC1COCC2=C(C1)SC=C2C#C | C#Cc1csc2c1COCC(C)C2 | false | CCC1CCC2CC(C)CCCC12 | c1cc2c(s1)CCCOC2 | 192.283 | 54.778 | 2.4382 | 2 | 0 | 25 | 9.23 |
CN(C)N1C2CCC2(C)N(O)C1=S | CN(C)N1C(=S)N(O)C2(C)CCC12 | false | CC(C)C1C(C)C(C)C2(C)CCC12 | S=C1NC2CCC2N1 | 201.295 | 53.1765 | 0.6758 | 3 | 1 | 28 | 29.95 |
CN(C)N1CC(=C)OC=CS1(=O)=O | C=C1CN(N(C)C)S(=O)(=O)C=CO1 | false | CC1CCCC(C)(C)C(C(C)C)C1 | C=C1CNS(=O)(=O)C=CO1 | 204.251 | 48.6778 | 0.1099 | 4 | 0 | 25 | 49.85 |
CCS(=O)(=O)NN(CC=C)C(C)=O | C=CCN(NS(=O)(=O)CC)C(C)=O | false | CCCC(CC(C)(C)CC)C(C)C | 206.267 | 50.1805 | -0.1248 | 3 | 1 | 27 | 66.48 | |
CC(=O)C1=CNC2=C1COS2(=O)=O | CC(=O)c1c[nH]c2c1COS2(=O)=O | false | CC(C)C1CCC2C1CCC2(C)C | O=S1(=O)OCc2cc[nH]c21 | 201.203 | 42.772 | 0.4362 | 4 | 1 | 20 | 76.23 |
COC1ON2C(=S)NCC2=CC1O | COC1ON2C(=S)NCC2=CC1O | true | CCC1CC2C(C)CCC2CC1C | S=C1NCC2=CCCON12 | 202.235 | 48.4115 | -0.661 | 4 | 2 | 23 | 53.96 |
CC1CCN2C1C1N(C2=S)C1(C)C | CC1CCN2C(=S)N3C(C12)C3(C)C | false | CC1CCC2C(C)C3C(C12)C3(C)C | S=C1N2CCCC2C2CN12 | 196.319 | 56.579 | 1.4581 | 1 | 0 | 29 | 6.25 |
CNCC1NC2CS(=O)(=O)C(C)C12 | CNCC1NC2CS(=O)(=O)C(C)C12 | true | CCCC1CC2CC(C)(C)C(C)C12 | O=S1(=O)CC2CNC2C1 | 204.295 | 51.3772 | -1.0207 | 4 | 2 | 29 | 58.2 |
CC1C2=CSC(CN)=C2C1(O)C#C | C#CC1(O)c2c(csc2CN)C1C | false | CCC1CCC2C(C)C(C)(CC)C12 | c1scc2c1CC2 | 193.271 | 53.3552 | 1.1447 | 3 | 2 | 24 | 46.25 |
NC1=C(N=CNOCC1)S(O)(=O)=O | NC1=C(S(=O)(=O)O)N=CNOCC1 | false | CC1CCCCCCC1C(C)(C)C | C1=CN=CNOCC1 | 207.211 | 44.9587 | -1.0448 | 6 | 3 | 22 | 114.01 |
C=C1NC(=S)NCCC(CC#N)O1 | C=C1NC(=S)NCCC(CC#N)O1 | true | CCCC1CCCC(C)CC(C)C1 | C=C1NC(=S)NCCCO1 | 197.263 | 52.5964 | 0.62428 | 3 | 2 | 24 | 57.08 |
N=C(CS(=O)(=O)C=O)NCC1CN1 | N=C(CS(=O)(=O)C=O)NCC1CN1 | true | CCC(C)(C)CC(C)CCC1CC1 | C1CN1 | 205.239 | 48.0574 | -1.86993 | 5 | 3 | 24 | 109.03 |
CC1(CC1O)C=CC1=C(Cl)C=NS1 | CC1(C=Cc2sncc2Cl)CC1O | false | CC1CCCC1CCC1(C)CC1C | C(=CC1CC1)c1ccns1 | 215.705 | 54.8888 | 2.5806 | 3 | 1 | 23 | 33.12 |
CC1=C(O)N(NC=O)C(=N)C(Cl)=C1 | Cc1cc(Cl)c(=N)n(NC=O)c1O | false | CCCC1C(C)C(C)CC(C)C1C | N=c1cccc[nH]1 | 201.613 | 47.1232 | 0.33489 | 4 | 3 | 21 | 78.11 |
CCC1=CSC=C1C(=C)C1NC1C | C=C(c1cscc1CC)C1NC1C | false | CCC1CCCC1C(C)C1CC1C | C=C(c1ccsc1)C1CN1 | 193.315 | 59.1167 | 2.684 | 2 | 1 | 28 | 21.94 |
CNC=CC1=C(O)C2=C(CNC2)S1 | CNC=Cc1sc2c(c1O)CNC2 | false | CCCCC1CC2CCCC2C1C | c1cc2c(s1)CNC2 | 196.275 | 54.6212 | 1.247 | 4 | 3 | 25 | 44.29 |
CC(N)C1=C(SN=C1)C1OCC1C | CC(N)c1cnsc1C1OCC1C | false | CC(C)C1CCCC1C1CCC1C | c1cc(C2CCO2)sn1 | 198.291 | 52.5734 | 1.8702 | 4 | 1 | 27 | 48.14 |
CC(C)NCCC(=O)N(C)C(N)=S | CC(C)NCCC(=O)N(C)C(N)=S | true | CC(C)CCCC(C)C(C)C(C)C | 203.311 | 57.3111 | 0.0765 | 3 | 2 | 30 | 58.36 | |
CCC1C(OC1(C)CO)S(O)(=O)=O | CCC1C(S(=O)(=O)O)OC1(C)CO | false | CCC1C(C(C)(C)C)CC1(C)CC | C1COC1 | 210.251 | 45.6934 | 0.0077 | 4 | 2 | 27 | 83.83 |
NN=CCNS(=O)(=O)COCC=C | C=CCOCS(=O)(=O)NCC=NN | false | CCCCCC(C)(C)CCCCC | 207.255 | 50.6179 | -0.9896 | 5 | 2 | 26 | 93.78 | |
COC1(COC1)C(=O)CS(C)(=O)=O | COC1(C(=O)CS(C)(=O)=O)COC1 | false | CCC1(C(C)CC(C)(C)C)CCC1 | C1COC1 | 208.235 | 45.2768 | -0.9845 | 5 | 0 | 25 | 69.67 |
CNC1C2C1C1(CC1)C1=CSC=C21 | CNC1C2c3cscc3C3(CC3)C12 | false | CCC1C2C3CCCC3C3(CC3)C12 | c1scc2c1C1CC1C21CC1 | 191.299 | 54.3097 | 2.0947 | 2 | 1 | 26 | 12.03 |
NC1=C(O)SN=C1C1CC1(O)CO | Nc1c(C2CC2(O)CO)nsc1O | false | CCC1(C)CC1C1CCC(C)C1C | c1cc(C2CC2)ns1 | 202.235 | 47.5848 | -0.3584 | 6 | 4 | 23 | 99.6 |
NC1CCN2C=NS(=O)(=O)C12C#C | C#CC12C(N)CCN1C=NS2(=O)=O | false | CCC12C(C)CCC1CCC2(C)C | O=S1(=O)N=CN2CCCC21 | 199.235 | 48.2742 | -1.2794 | 4 | 1 | 22 | 75.76 |
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